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Ec/output/CRCC23/thiophene.out

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Added GAMESS files
2021-07-26 17:07:27 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-6.local
under operating system Linux at Mon Jul 26 16:40:00 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-6
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda5 261896396 61468 248508288 1% /state/partition1
GAMESS temporary binary files will be written to /state/partition1/1174842
GAMESS supplementary output files will be written to /state/partition1/1174842
Copying input file thiophene.inp to your run's scratch directory...
reading your own /home/scemama/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/share/apps/common/gamess/gms14/gamess.00.x thiophene
******************************************************
* GAMESS VERSION = 5 DEC 2014 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Mon Jul 26 16:40:00 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 1.23479556 -0.05216852
INPUT CARD>S 9
INPUT CARD>1 6.665000E+03 6.920000E-04
INPUT CARD>2 1.000000E+03 5.329000E-03
INPUT CARD>3 2.280000E+02 2.707700E-02
INPUT CARD>4 6.471000E+01 1.017180E-01
INPUT CARD>5 2.106000E+01 2.747400E-01
INPUT CARD>6 7.495000E+00 4.485640E-01
INPUT CARD>7 2.797000E+00 2.850740E-01
INPUT CARD>8 5.215000E-01 1.520400E-02
INPUT CARD>9 1.596000E-01 -3.191000E-03
INPUT CARD>S 9
INPUT CARD>1 6.665000E+03 -1.460000E-04
INPUT CARD>2 1.000000E+03 -1.154000E-03
INPUT CARD>3 2.280000E+02 -5.725000E-03
INPUT CARD>4 6.471000E+01 -2.331200E-02
INPUT CARD>5 2.106000E+01 -6.395500E-02
INPUT CARD>6 7.495000E+00 -1.499810E-01
40000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 2.3334252593 -0.0985842080
C 6.0 0.0000000000 -2.3334252593 -0.0985842080
C 6.0 0.0000000000 1.3437170835 -2.4829770779
C 6.0 0.0000000000 -1.3437170835 -2.4829770779
S 16.0 0.0000000000 0.0000000000 2.1725067577
H 1.0 0.0000000000 4.2902798510 0.4457729246
H 1.0 0.0000000000 -4.2902798510 0.4457729246
H 1.0 0.0000000000 2.4876003303 -4.1676836129
H 1.0 0.0000000000 -2.4876003303 -4.1676836129
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 S
1 C 0.0000000 2.4695911 * 1.3661438 * 2.3191434 * 1.7230980 *
2 C 2.4695911 * 0.0000000 2.3191434 * 1.3661438 * 1.7230980 *
3 C 1.3661438 * 2.3191434 * 0.0000000 1.4221290 * 2.5641412 *
4 C 2.3191434 * 1.3661438 * 1.4221290 * 0.0000000 2.5641412 *
5 S 1.7230980 * 1.7230980 * 2.5641412 * 2.5641412 * 0.0000000
6 H 1.0748428 * 3.5169310 2.1984630 * 3.3601504 2.4473009 *
7 H 3.5169310 1.0748428 * 3.3601504 2.1984630 * 2.4473009 *
8 H 2.1548199 * 3.3384273 1.0775880 * 2.2147967 * 3.6040883
9 H 3.3384273 2.1548199 * 2.2147967 * 1.0775880 * 3.6040883
6 H 7 H 8 H 9 H
1 C 1.0748428 * 3.5169310 2.1548199 * 3.3384273
2 C 3.5169310 1.0748428 * 3.3384273 2.1548199 *
3 C 2.1984630 * 3.3601504 1.0775880 * 2.2147967 *
4 C 3.3601504 2.1984630 * 2.2147967 * 1.0775880 *
5 S 2.4473009 * 2.4473009 * 3.6040883 3.6040883
6 H 0.0000000 4.5406370 2.6210911 * 4.3387256
7 H 4.5406370 0.0000000 4.3387256 2.6210911 *
8 H 2.6210911 * 4.3387256 0.0000000 2.6327630 *
9 H 4.3387256 2.6210911 * 2.6327630 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 6665.0000000 0.000692000179
1 S 2 1000.0000000 0.005329001381
1 S 3 228.0000000 0.027077007014
1 S 4 64.7100000 0.101718026351
1 S 5 21.0600000 0.274740071173
1 S 6 7.4950000 0.448564116203
1 S 7 2.7970000 0.285074073850
1 S 8 0.5215000 0.015204003939
1 S 9 0.1596000 -0.003191000827
2 S 10 6665.0000000 -0.000146000064
2 S 11 1000.0000000 -0.001154000508
2 S 12 228.0000000 -0.005725002519
2 S 13 64.7100000 -0.023312010255
2 S 14 21.0600000 -0.063955028135
2 S 15 7.4950000 -0.149981065979
2 S 16 2.7970000 -0.127262055984
2 S 17 0.5215000 0.544529239546
2 S 18 0.1596000 0.580496255368
3 S 19 0.1596000 1.000000000000
4 P 20 9.4390000 0.038109021271
4 P 21 2.0020000 0.209480116922
4 P 22 0.5456000 0.508557283852
4 P 23 0.1517000 0.468842261685
5 P 24 0.1517000 1.000000000000
6 D 25 0.5500000 1.000000000000
C
7 S 26 6665.0000000 0.000692000179
7 S 27 1000.0000000 0.005329001381
7 S 28 228.0000000 0.027077007014
7 S 29 64.7100000 0.101718026351
7 S 30 21.0600000 0.274740071173
7 S 31 7.4950000 0.448564116203
7 S 32 2.7970000 0.285074073850
7 S 33 0.5215000 0.015204003939
7 S 34 0.1596000 -0.003191000827
8 S 35 6665.0000000 -0.000146000064
8 S 36 1000.0000000 -0.001154000508
8 S 37 228.0000000 -0.005725002519
8 S 38 64.7100000 -0.023312010255
8 S 39 21.0600000 -0.063955028135
8 S 40 7.4950000 -0.149981065979
8 S 41 2.7970000 -0.127262055984
8 S 42 0.5215000 0.544529239546
8 S 43 0.1596000 0.580496255368
9 S 44 0.1596000 1.000000000000
10 P 45 9.4390000 0.038109021271
10 P 46 2.0020000 0.209480116922
10 P 47 0.5456000 0.508557283852
10 P 48 0.1517000 0.468842261685
11 P 49 0.1517000 1.000000000000
12 D 50 0.5500000 1.000000000000
C
13 S 51 6665.0000000 0.000692000179
13 S 52 1000.0000000 0.005329001381
13 S 53 228.0000000 0.027077007014
13 S 54 64.7100000 0.101718026351
13 S 55 21.0600000 0.274740071173
13 S 56 7.4950000 0.448564116203
13 S 57 2.7970000 0.285074073850
13 S 58 0.5215000 0.015204003939
13 S 59 0.1596000 -0.003191000827
14 S 60 6665.0000000 -0.000146000064
14 S 61 1000.0000000 -0.001154000508
14 S 62 228.0000000 -0.005725002519
14 S 63 64.7100000 -0.023312010255
14 S 64 21.0600000 -0.063955028135
14 S 65 7.4950000 -0.149981065979
14 S 66 2.7970000 -0.127262055984
14 S 67 0.5215000 0.544529239546
14 S 68 0.1596000 0.580496255368
15 S 69 0.1596000 1.000000000000
16 P 70 9.4390000 0.038109021271
16 P 71 2.0020000 0.209480116922
16 P 72 0.5456000 0.508557283852
16 P 73 0.1517000 0.468842261685
17 P 74 0.1517000 1.000000000000
18 D 75 0.5500000 1.000000000000
C
19 S 76 6665.0000000 0.000692000179
19 S 77 1000.0000000 0.005329001381
19 S 78 228.0000000 0.027077007014
19 S 79 64.7100000 0.101718026351
19 S 80 21.0600000 0.274740071173
19 S 81 7.4950000 0.448564116203
19 S 82 2.7970000 0.285074073850
19 S 83 0.5215000 0.015204003939
19 S 84 0.1596000 -0.003191000827
20 S 85 6665.0000000 -0.000146000064
20 S 86 1000.0000000 -0.001154000508
20 S 87 228.0000000 -0.005725002519
20 S 88 64.7100000 -0.023312010255
20 S 89 21.0600000 -0.063955028135
20 S 90 7.4950000 -0.149981065979
20 S 91 2.7970000 -0.127262055984
20 S 92 0.5215000 0.544529239546
20 S 93 0.1596000 0.580496255368
21 S 94 0.1596000 1.000000000000
22 P 95 9.4390000 0.038109021271
22 P 96 2.0020000 0.209480116922
22 P 97 0.5456000 0.508557283852
22 P 98 0.1517000 0.468842261685
23 P 99 0.1517000 1.000000000000
24 D 100 0.5500000 1.000000000000
S
25 S 101 110800.0000000 0.000247634979
25 S 102 16610.0000000 0.001920259836
25 S 103 3781.0000000 0.009961919151
25 S 104 1071.0000000 0.040297496565
25 S 105 349.8000000 0.128603989037
25 S 106 126.3000000 0.303479974129
25 S 107 49.2600000 0.421431964074
25 S 108 20.1600000 0.230780980326
25 S 109 5.7200000 0.017897098474
25 S 110 2.1820000 -0.002975159746
25 S 111 0.4327000 0.000849521928
25 S 112 0.1570000 -0.000367935969
26 S 113 110800.0000000 -0.000068703894
26 S 114 16610.0000000 -0.000527680954
26 S 115 3781.0000000 -0.002796709757
26 S 116 1071.0000000 -0.011265099021
26 S 117 349.8000000 -0.038883396621
26 S 118 126.3000000 -0.099502491353
26 S 119 49.2600000 -0.199739982642
26 S 120 20.1600000 -0.123359989280
26 S 121 5.7200000 0.513193955401
26 S 122 2.1820000 0.607119947239
26 S 123 0.4327000 0.039675296552
26 S 124 0.1570000 -0.009468639177
27 S 125 110800.0000000 0.000019907703
27 S 126 16610.0000000 0.000153483022
27 S 127 3781.0000000 0.000809503117
27 S 128 1071.0000000 0.003289740477
27 S 129 349.8000000 0.011296701637
27 S 130 126.3000000 0.029638504294
27 S 131 49.2600000 0.059985108691
27 S 132 20.1600000 0.041324805988
27 S 133 5.7200000 -0.207474030061
27 S 134 2.1820000 -0.392889056926
27 S 135 0.4327000 0.632840091692
27 S 136 0.1570000 0.556924080693
28 S 137 0.1570000 1.000000000000
29 P 138 399.7000000 0.004475409178
29 P 139 94.1900000 0.034170793721
29 P 140 29.7500000 0.144249973493
29 P 141 10.7700000 0.353927934964
29 P 142 4.1190000 0.459084915641
29 P 143 1.6250000 0.206382962076
29 P 144 0.4726000 0.010214098123
29 P 145 0.1407000 -0.000060312189
30 P 146 399.7000000 -0.001162510528
30 P 147 94.1900000 -0.008656643933
30 P 148 29.7500000 -0.039088617759
30 P 149 10.7700000 -0.093462542462
30 P 150 4.1190000 -0.147994067237
30 P 151 1.6250000 0.030190413716
30 P 152 0.4726000 0.561573255135
30 P 153 0.1407000 0.534776242961
31 P 154 0.1407000 1.000000000000
32 D 155 0.4790000 1.000000000000
H
33 S 156 13.0100000 0.019684989991
33 S 157 1.9620000 0.137976929844
33 S 158 0.4446000 0.478147756880
33 S 159 0.1220000 0.501239745139
34 S 160 0.1220000 1.000000000000
35 P 161 0.7270000 1.000000000000
H
36 S 162 13.0100000 0.019684989991
36 S 163 1.9620000 0.137976929844
36 S 164 0.4446000 0.478147756880
36 S 165 0.1220000 0.501239745139
37 S 166 0.1220000 1.000000000000
38 P 167 0.7270000 1.000000000000
H
39 S 168 13.0100000 0.019684989991
39 S 169 1.9620000 0.137976929844
39 S 170 0.4446000 0.478147756880
39 S 171 0.1220000 0.501239745139
40 S 172 0.1220000 1.000000000000
41 P 173 0.7270000 1.000000000000
H
42 S 174 13.0100000 0.019684989991
42 S 175 1.9620000 0.137976929844
42 S 176 0.4446000 0.478147756880
42 S 177 0.1220000 0.501239745139
43 S 178 0.1220000 1.000000000000
44 P 179 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 44
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 99
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 = 44
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22
NUMBER OF OCCUPIED ORBITALS (BETA ) = 22
TOTAL NUMBER OF ATOMS = 9
THE NUCLEAR REPULSION ENERGY IS 202.7006654228
$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= 40000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 99 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 94
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 94
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22%
********************
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 27.27%
-------------
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 82467 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 99
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 94
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
22 ORBITALS ARE OCCUPIED ( 9 CORE ORBITALS).
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 32=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77%
----------------------
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 91386 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 4950 INTEGRALS, T= 0.02
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 = 1865
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2711
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3755
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7132
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12129
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7046
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 433
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11545
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8163
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6727
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7306
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12358
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4215
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 5
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2184
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 8496
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 3674
II,JST,KST,LST = 29 1 1 1 NREC = 74 INTLOC = 2690
II,JST,KST,LST = 30 1 1 1 NREC = 89 INTLOC = 776
II,JST,KST,LST = 31 1 1 1 NREC = 106 INTLOC = 1946
II,JST,KST,LST = 32 1 1 1 NREC = 125 INTLOC = 6941
II,JST,KST,LST = 33 1 1 1 NREC = 171 INTLOC = 8203
II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 314
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =13430
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =14715
II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 5502
II,JST,KST,LST = 38 1 1 1 NREC = 243 INTLOC = 3178
II,JST,KST,LST = 39 1 1 1 NREC = 276 INTLOC = 6983
II,JST,KST,LST = 40 1 1 1 NREC = 289 INTLOC =14891
II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 729
II,JST,KST,LST = 42 1 1 1 NREC = 342 INTLOC =11657
II,JST,KST,LST = 43 1 1 1 NREC = 358 INTLOC =10426
II,JST,KST,LST = 44 1 1 1 NREC = 375 INTLOC = 3101
SCHWARZ INEQUALITY TEST SKIPPED 3529 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6291126
420 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 3.66 TOTAL CPU TIME = 3.7 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 97.63%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 202.7006654228
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 1584 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 106329 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -550.6856360241 -550.6856360241 0.573753691 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -551.2678919559 -0.5822559318 0.359821109 0.052407161 0.000000000 0.000000000
3 2 0 -551.3078995460 -0.0400075901 0.107316411 0.031474774 0.000000000 0.000000000
4 3 0 -551.3197555320 -0.0118559860 0.042448240 0.005720362 0.000000000 0.000000000
5 4 0 -551.3207052229 -0.0009496910 0.012516746 0.003319094 0.000000000 0.000000000
6 5 0 -551.3209534027 -0.0002481798 0.008523518 0.001330832 0.000000000 0.000000000
7 6 0 -551.3209986568 -0.0000452541 0.003689623 0.000349009 0.000000000 0.000000000
8 7 0 -551.3210020592 -0.0000034024 0.000482495 0.000136893 0.000000000 0.000000000
9 8 0 -551.3210024140 -0.0000003548 0.000172048 0.000033793 0.000000000 0.000000000
10 9 0 -551.3210024402 -0.0000000262 0.000044970 0.000010944 0.000000000 0.000000000
11 10 0 -551.3210024427 -0.0000000025 0.000009918 0.000003360 0.000000000 0.000000000
12 11 0 -551.3210024429 -0.0000000002 0.000003866 0.000000620 0.000000000 0.000000000
13 12 0 -551.3210024429 -0.0000000000 0.000000775 0.000000144 0.000000000 0.000000000
14 13 0 -551.3210024429 -0.0000000000 0.000000193 0.000000038 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= 1.2 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -551.3210024429 AFTER 14 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-91.9782 -11.2640 -11.2640 -11.2411 -11.2401
A A A A A
1 C 1 S -0.000018 0.707806 0.707774 -0.021508 0.021010
2 C 1 S -0.000078 0.005856 0.005775 -0.000769 0.000501
3 C 1 S 0.000331 -0.007346 -0.007361 0.002363 -0.002142
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000021 -0.000164 -0.000095 0.000031 -0.000035
6 C 1 Z -0.000013 0.000493 0.000378 0.000060 -0.000013
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.000185 0.001205 0.001189 -0.000644 0.000741
9 C 1 Z 0.000114 0.000441 0.000028 -0.000981 0.000772
10 C 1 XX 0.000007 -0.000308 -0.000361 0.000216 -0.000330
11 C 1 YY 0.000001 0.000309 0.000408 -0.000149 0.000267
12 C 1 ZZ -0.000008 -0.000001 -0.000047 -0.000067 0.000063
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 0.000045 0.000368 0.000403 -0.000105 0.000213
16 C 2 S -0.000018 -0.707806 0.707774 -0.021508 -0.021010
17 C 2 S -0.000078 -0.005856 0.005775 -0.000769 -0.000501
18 C 2 S 0.000331 0.007346 -0.007361 0.002363 0.002142
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000021 -0.000164 0.000095 -0.000031 -0.000035
21 C 2 Z -0.000013 -0.000493 0.000378 0.000060 0.000013
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000185 0.001205 -0.001189 0.000644 0.000741
24 C 2 Z 0.000114 -0.000441 0.000028 -0.000981 -0.000772
25 C 2 XX 0.000007 0.000308 -0.000361 0.000216 0.000330
26 C 2 YY 0.000001 -0.000309 0.000408 -0.000149 -0.000267
27 C 2 ZZ -0.000008 0.000001 -0.000047 -0.000067 -0.000063
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 -0.000045 0.000368 -0.000403 0.000105 0.000213
31 C 3 S -0.000016 0.020555 0.020885 0.707728 -0.708085
32 C 3 S -0.000060 -0.000329 -0.000602 0.006043 -0.006789
33 C 3 S 0.000050 0.001925 0.002137 -0.006405 0.009959
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000002 -0.000021 0.000072 0.000043 0.000030
36 C 3 Z -0.000022 -0.000071 -0.000009 -0.000004 -0.000041
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000047 0.000583 -0.000031 -0.000264 -0.001609
39 C 3 Z -0.000004 0.001379 0.001122 -0.000853 0.001355
40 C 3 XX -0.000007 0.000247 0.000151 -0.000201 0.000716
41 C 3 YY 0.000014 -0.000018 0.000063 -0.000124 -0.000292
42 C 3 ZZ -0.000008 -0.000229 -0.000215 0.000325 -0.000424
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 0.000004 0.000325 0.000104 -0.000120 0.000447
46 C 4 S -0.000016 -0.020555 0.020885 0.707728 0.708085
47 C 4 S -0.000060 0.000329 -0.000602 0.006043 0.006789
48 C 4 S 0.000050 -0.001925 0.002137 -0.006405 -0.009959
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000002 -0.000021 -0.000072 -0.000043 0.000030
51 C 4 Z -0.000022 0.000071 -0.000009 -0.000004 0.000041
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000047 0.000583 0.000031 0.000264 -0.001609
54 C 4 Z -0.000004 -0.001379 0.001122 -0.000853 -0.001355
55 C 4 XX -0.000007 -0.000247 0.000151 -0.000201 -0.000716
56 C 4 YY 0.000014 0.000018 0.000063 -0.000124 0.000292
57 C 4 ZZ -0.000008 0.000229 -0.000215 0.000325 0.000424
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 -0.000004 0.000325 -0.000104 0.000120 0.000447
61 S 5 S 1.000024 0.000000 -0.000039 -0.000025 0.000000
62 S 5 S 0.000189 0.000000 -0.000201 -0.000186 0.000000
63 S 5 S 0.000392 0.000000 -0.000572 -0.000401 0.000000
64 S 5 S -0.000858 0.000000 0.003292 0.000444 0.000000
65 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
66 S 5 Y 0.000000 0.000070 0.000000 0.000000 0.000021
67 S 5 Z -0.000066 0.000000 -0.000063 0.000018 0.000000
68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
69 S 5 Y 0.000000 0.000345 0.000000 0.000000 0.000126
70 S 5 Z -0.000022 0.000000 -0.000262 0.000055 0.000000
71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
72 S 5 Y 0.000000 0.000380 0.000000 0.000000 -0.000145
73 S 5 Z 0.000306 0.000000 -0.001001 -0.000100 0.000000
74 S 5 XX 0.000033 0.000000 0.000267 -0.000099 0.000000
75 S 5 YY -0.000007 0.000000 -0.000081 -0.000007 0.000000
76 S 5 ZZ -0.000026 0.000000 -0.000186 0.000105 0.000000
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
79 S 5 YZ 0.000000 0.000235 0.000000 0.000000 0.000015
80 H 6 S -0.000036 -0.000777 -0.000832 0.000212 -0.000384
81 H 6 S 0.000063 0.000887 0.001082 0.000180 -0.000026
82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 H 6 Y 0.000013 0.000407 0.000405 -0.000130 0.000166
84 H 6 Z -0.000020 -0.000011 0.000044 -0.000013 0.000008
85 H 7 S -0.000036 0.000777 -0.000832 0.000212 0.000384
86 H 7 S 0.000063 -0.000887 0.001082 0.000180 0.000026
87 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
88 H 7 Y -0.000013 0.000407 -0.000405 0.000130 0.000166
89 H 7 Z -0.000020 0.000011 0.000044 -0.000013 -0.000008
90 H 8 S -0.000010 0.000422 0.000259 -0.000613 0.001074
91 H 8 S -0.000000 0.000004 0.000249 0.001109 -0.000884
92 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
93 H 8 Y -0.000006 -0.000110 -0.000115 0.000224 -0.000298
94 H 8 Z 0.000000 0.000134 0.000078 -0.000244 0.000492
95 H 9 S -0.000010 -0.000422 0.000259 -0.000613 -0.001074
96 H 9 S -0.000000 -0.000004 0.000249 0.001109 0.000884
97 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
98 H 9 Y 0.000006 -0.000110 0.000115 -0.000224 -0.000298
99 H 9 Z 0.000000 -0.000134 0.000078 -0.000244 -0.000492
6 7 8 9 10
-8.9821 -6.6637 -6.6627 -6.6608 -1.1709
A A A A A
1 C 1 S -0.000410 -0.000049 0.000087 0.000000 -0.012035
2 C 1 S -0.001107 0.000558 -0.000440 0.000000 0.381679
3 C 1 S 0.004913 -0.001981 0.000966 0.000000 -0.107083
4 C 1 X 0.000000 0.000000 0.000000 0.000075 0.000000
5 C 1 Y 0.000207 -0.000220 0.000380 0.000000 -0.111979
6 C 1 Z -0.000150 0.000281 -0.000222 0.000000 -0.032430
7 C 1 X 0.000000 0.000000 0.000000 -0.000105 0.000000
8 C 1 Y -0.002577 0.001252 -0.000773 0.000000 0.034183
9 C 1 Z 0.001947 0.000086 -0.000262 0.000000 0.010039
10 C 1 XX 0.000343 0.000105 -0.000032 0.000000 -0.012172
11 C 1 YY -0.000213 -0.000061 0.000123 0.000000 0.003533
12 C 1 ZZ -0.000130 -0.000044 -0.000091 0.000000 0.008639
13 C 1 XY 0.000000 0.000000 0.000000 0.000014 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000020 0.000000
15 C 1 YZ 0.000611 -0.000120 0.000250 0.000000 -0.002323
16 C 2 S -0.000410 0.000049 0.000087 0.000000 -0.012035
17 C 2 S -0.001107 -0.000558 -0.000440 0.000000 0.381679
18 C 2 S 0.004913 0.001981 0.000966 0.000000 -0.107083
19 C 2 X 0.000000 0.000000 0.000000 0.000075 0.000000
20 C 2 Y -0.000207 -0.000220 -0.000380 0.000000 0.111979
21 C 2 Z -0.000150 -0.000281 -0.000222 0.000000 -0.032430
22 C 2 X 0.000000 0.000000 0.000000 -0.000105 0.000000
23 C 2 Y 0.002577 0.001252 0.000773 0.000000 -0.034183
24 C 2 Z 0.001947 -0.000086 -0.000262 0.000000 0.010039
25 C 2 XX 0.000343 -0.000105 -0.000032 0.000000 -0.012172
26 C 2 YY -0.000213 0.000061 0.000123 0.000000 0.003533
27 C 2 ZZ -0.000130 0.000044 -0.000091 0.000000 0.008639
28 C 2 XY 0.000000 0.000000 0.000000 -0.000014 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000020 0.000000
30 C 2 YZ -0.000611 -0.000120 -0.000250 0.000000 0.002323
31 C 3 S -0.000260 -0.000082 -0.000015 0.000000 -0.012840
32 C 3 S -0.000975 -0.000254 -0.000080 0.000000 0.379077
33 C 3 S 0.001180 0.002707 -0.000557 0.000000 -0.123826
34 C 3 X 0.000000 0.000000 0.000000 0.000033 0.000000
35 C 3 Y -0.000001 0.000025 -0.000002 0.000000 -0.060774
36 C 3 Z -0.000275 0.000061 -0.000127 0.000000 0.102757
37 C 3 X 0.000000 0.000000 0.000000 0.000015 0.000000
38 C 3 Y 0.000516 -0.001101 0.000043 0.000000 0.019719
39 C 3 Z 0.000314 0.001154 -0.000297 0.000000 -0.039440
40 C 3 XX -0.000160 -0.000079 -0.000003 0.000000 -0.010362
41 C 3 YY 0.000147 -0.000006 0.000074 0.000000 0.005617
42 C 3 ZZ 0.000013 0.000086 -0.000071 0.000000 0.004744
43 C 3 XY 0.000000 0.000000 0.000000 0.000010 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000015 0.000000
45 C 3 YZ 0.000005 -0.000023 0.000027 0.000000 0.002311
46 C 4 S -0.000260 0.000082 -0.000015 0.000000 -0.012840
47 C 4 S -0.000975 0.000254 -0.000080 0.000000 0.379077
48 C 4 S 0.001180 -0.002707 -0.000557 0.000000 -0.123826
49 C 4 X 0.000000 0.000000 0.000000 0.000033 0.000000
50 C 4 Y 0.000001 0.000025 0.000002 0.000000 0.060774
51 C 4 Z -0.000275 -0.000061 -0.000127 0.000000 0.102757
52 C 4 X 0.000000 0.000000 0.000000 0.000015 0.000000
53 C 4 Y -0.000516 -0.001101 -0.000043 0.000000 -0.019719
54 C 4 Z 0.000314 -0.001154 -0.000297 0.000000 -0.039440
55 C 4 XX -0.000160 0.000079 -0.000003 0.000000 -0.010362
56 C 4 YY 0.000147 0.000006 0.000074 0.000000 0.005617
57 C 4 ZZ 0.000013 -0.000086 -0.000071 0.000000 0.004744
58 C 4 XY 0.000000 0.000000 0.000000 -0.000010 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000015 0.000000
60 C 4 YZ -0.000005 -0.000023 -0.000027 0.000000 -0.002311
61 S 5 S 0.000440 0.000000 -0.000010 0.000000 0.000304
62 S 5 S 1.003297 0.000000 0.005783 0.000000 -0.003423
63 S 5 S 0.008601 0.000000 -0.002652 0.000000 0.429020
64 S 5 S -0.015419 0.000000 0.001323 0.000000 -0.075134
65 S 5 X 0.000000 0.000000 0.000000 0.999911 0.000000
66 S 5 Y 0.000000 1.000160 0.000000 0.000000 0.000000
67 S 5 Z -0.006618 0.000000 0.999973 0.000000 0.007556
68 S 5 X 0.000000 0.000000 0.000000 -0.002037 0.000000
69 S 5 Y 0.000000 0.001475 0.000000 0.000000 0.000000
70 S 5 Z -0.003012 0.000000 -0.000502 0.000000 -0.151153
71 S 5 X 0.000000 0.000000 0.000000 0.000945 0.000000
72 S 5 Y 0.000000 -0.001133 0.000000 0.000000 0.000000
73 S 5 Z 0.007037 0.000000 0.000256 0.000000 0.058400
74 S 5 XX 0.000284 0.000000 0.000334 0.000000 -0.022400
75 S 5 YY -0.000051 0.000000 0.000268 0.000000 0.006290
76 S 5 ZZ -0.000233 0.000000 -0.000602 0.000000 0.016111
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
78 S 5 XZ 0.000000 0.000000 0.000000 -0.000317 0.000000
79 S 5 YZ 0.000000 -0.000840 0.000000 0.000000 0.000000
80 H 6 S -0.000331 0.000044 -0.000128 0.000000 0.079352
81 H 6 S 0.000897 -0.000252 0.000310 0.000000 -0.039158
82 H 6 X 0.000000 0.000000 0.000000 0.000006 0.000000
83 H 6 Y 0.000027 -0.000111 0.000095 0.000000 -0.007713
84 H 6 Z -0.000261 0.000052 0.000003 0.000000 -0.001691
85 H 7 S -0.000331 -0.000044 -0.000128 0.000000 0.079352
86 H 7 S 0.000897 0.000252 0.000310 0.000000 -0.039158
87 H 7 X 0.000000 0.000000 0.000000 0.000006 0.000000
88 H 7 Y -0.000027 -0.000111 -0.000095 0.000000 0.007713
89 H 7 Z -0.000261 -0.000052 0.000003 0.000000 -0.001691
90 H 8 S -0.000173 0.000042 0.000017 0.000000 0.075255
91 H 8 S 0.000173 0.000409 -0.000114 0.000000 -0.038273
92 H 8 X 0.000000 0.000000 0.000000 -0.000002 0.000000
93 H 8 Y -0.000047 0.000050 -0.000018 0.000000 -0.004113
94 H 8 Z -0.000015 -0.000029 0.000004 0.000000 0.006602
95 H 9 S -0.000173 -0.000042 0.000017 0.000000 0.075255
96 H 9 S 0.000173 -0.000409 -0.000114 0.000000 -0.038273
97 H 9 X 0.000000 0.000000 0.000000 -0.000002 0.000000
98 H 9 Y 0.000047 0.000050 0.000018 0.000000 0.004113
99 H 9 Z -0.000015 0.000029 0.000004 0.000000 0.006602
11 12 13 14 15
-0.9848 -0.9835 -0.7669 -0.7494 -0.6962
A A A A A
1 C 1 S -0.003070 -0.016480 0.008393 -0.005895 0.002221
2 C 1 S 0.078405 0.505940 -0.369325 0.211082 0.027580
3 C 1 S -0.003187 -0.098238 0.049423 0.016537 -0.016584
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.033681 -0.013303 -0.212823 0.084889 -0.256810
6 C 1 Z 0.203565 -0.085189 0.091446 0.282238 -0.153691
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.008403 -0.027551 0.071061 -0.055832 0.052460
9 C 1 Z -0.064164 0.019347 -0.033163 -0.067908 0.041284
10 C 1 XX -0.003286 -0.010140 0.002041 -0.003321 -0.004297
11 C 1 YY 0.004987 -0.002116 0.000277 0.008253 0.008462
12 C 1 ZZ -0.001701 0.012256 -0.002317 -0.004932 -0.004165
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 -0.022864 0.003790 -0.008588 -0.006515 0.008139
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32 C 3 S -0.033293 -0.035888 0.058287 0.000000 0.100110
33 C 3 S 0.052098 -0.013778 -0.015743 0.000000 0.008838
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26 27 28 29 30
0.2214 0.2324 0.2343 0.2641 0.2863
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0.6472 0.6740 0.6911 0.6964 0.6996
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1.1427 1.1679 1.2177 1.2267 1.2506
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1.2845 1.3163 1.3554 1.4142 1.5265
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1.8270 1.8462 1.8758 1.9280 1.9434
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45 C 3 YZ -0.187797 -0.104903 0.000000 -0.092896 0.000000
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47 C 4 S 1.428465 -0.543212 0.000000 -0.084010 0.000000
48 C 4 S -0.490216 -0.854809 0.000000 -0.773407 0.000000
49 C 4 X 0.000000 0.000000 0.069119 0.000000 -0.418562
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51 C 4 Z 0.282629 -0.299167 0.000000 -0.046279 0.000000
52 C 4 X 0.000000 0.000000 0.109234 0.000000 -0.033139
53 C 4 Y -1.183833 -0.322781 0.000000 0.946452 0.000000
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59 C 4 XZ 0.000000 0.000000 0.543856 0.000000 -0.050449
60 C 4 YZ 0.187797 -0.104903 0.000000 0.092896 0.000000
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91 H 8 S -0.017534 0.084035 0.000000 0.002432 0.000000
92 H 8 X 0.000000 0.000000 0.334720 0.000000 0.579581
93 H 8 Y -0.188272 0.291542 0.000000 0.369198 0.000000
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76 77 78 79 80
1.9666 2.0193 2.0283 2.0951 2.1039
A A A A A
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3 C 1 S -0.116278 0.000000 -0.055668 0.145971 3.230958
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5 C 1 Y 0.056849 0.000000 0.089684 -0.152351 0.008090
6 C 1 Z -0.109096 0.000000 0.421805 -0.791837 0.004239
7 C 1 X 0.000000 0.036475 0.000000 0.000000 0.000000
8 C 1 Y 0.544312 0.000000 -1.361664 -0.001050 -0.508555
9 C 1 Z 0.138793 0.000000 1.623586 -0.396278 -1.457496
10 C 1 XX 0.020751 0.000000 -0.422287 -0.216151 -0.400470
11 C 1 YY 0.373108 0.000000 0.273188 -0.113614 0.355918
12 C 1 ZZ -0.393860 0.000000 0.149099 0.329765 0.044551
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19 C 2 X 0.000000 0.245703 0.000000 0.000000 0.000000
20 C 2 Y 0.056849 0.000000 0.089684 0.152351 0.008090
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23 C 2 Y 0.544312 0.000000 -1.361664 0.001050 -0.508555
24 C 2 Z -0.138793 0.000000 -1.623586 -0.396278 1.457496
25 C 2 XX -0.020751 0.000000 0.422287 -0.216151 0.400470
26 C 2 YY -0.373108 0.000000 -0.273188 -0.113614 -0.355918
27 C 2 ZZ 0.393860 0.000000 -0.149099 0.329765 -0.044551
28 C 2 XY 0.000000 -0.473055 0.000000 0.000000 0.000000
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30 C 2 YZ 0.281941 0.000000 -0.330477 0.115536 -0.175657
31 C 3 S -0.125988 0.000000 -0.103980 -0.005679 -0.025074
32 C 3 S -0.584910 0.000000 -0.391936 -0.200742 0.104927
33 C 3 S 0.922431 0.000000 0.279148 -1.130457 1.192865
34 C 3 X 0.000000 -0.191825 0.000000 0.000000 0.000000
35 C 3 Y 0.551413 0.000000 0.136597 -0.366170 -0.845349
36 C 3 Z 0.286188 0.000000 0.021948 -0.411645 -0.116648
37 C 3 X 0.000000 -0.002657 0.000000 0.000000 0.000000
38 C 3 Y -0.315050 0.000000 1.951128 -0.045056 -2.328574
39 C 3 Z 0.028983 0.000000 2.099082 -0.460868 -1.201807
40 C 3 XX -0.013827 0.000000 -0.152217 0.357724 -0.483275
41 C 3 YY -0.196820 0.000000 -0.022979 0.132618 0.764029
42 C 3 ZZ 0.210647 0.000000 0.175196 -0.490342 -0.280754
43 C 3 XY 0.000000 -0.108629 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.264513 0.000000 0.000000 0.000000
45 C 3 YZ -0.182269 0.000000 0.068770 -0.511215 -0.079787
46 C 4 S 0.125988 0.000000 0.103980 -0.005679 0.025074
47 C 4 S 0.584910 0.000000 0.391936 -0.200742 -0.104927
48 C 4 S -0.922431 0.000000 -0.279148 -1.130457 -1.192865
49 C 4 X 0.000000 0.191825 0.000000 0.000000 0.000000
50 C 4 Y 0.551413 0.000000 0.136597 0.366170 -0.845349
51 C 4 Z -0.286188 0.000000 -0.021948 -0.411645 0.116648
52 C 4 X 0.000000 0.002657 0.000000 0.000000 0.000000
53 C 4 Y -0.315050 0.000000 1.951128 0.045056 -2.328574
54 C 4 Z -0.028983 0.000000 -2.099082 -0.460868 1.201807
55 C 4 XX 0.013827 0.000000 0.152217 0.357724 0.483275
56 C 4 YY 0.196820 0.000000 0.022979 0.132618 -0.764029
57 C 4 ZZ -0.210647 0.000000 -0.175196 -0.490342 0.280754
58 C 4 XY 0.000000 -0.108629 0.000000 0.000000 0.000000
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60 C 4 YZ -0.182269 0.000000 0.068770 0.511215 -0.079787
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91 H 8 S 0.238863 0.000000 0.129967 -0.048836 0.266996
92 H 8 X 0.000000 0.420198 0.000000 0.000000 0.000000
93 H 8 Y -0.187315 0.000000 -0.439674 -0.299368 0.159854
94 H 8 Z 0.120203 0.000000 -0.310555 -0.006089 0.136301
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81 82 83 84 85
2.2249 2.2302 2.2398 2.2748 2.3468
A A A A A
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2 C 1 S 0.000000 0.000000 -1.064929 -0.780933 -0.017858
3 C 1 S 0.000000 0.000000 3.941549 4.061998 -0.317029
4 C 1 X 0.010785 -0.228910 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.530059 -0.397545 0.244873
6 C 1 Z 0.000000 0.000000 -0.420592 -0.687824 -0.106501
7 C 1 X -0.001951 -0.032726 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 -0.982893 -1.070020 0.128073
9 C 1 Z 0.000000 0.000000 -0.829094 -1.353339 -0.071522
10 C 1 XX 0.000000 0.000000 -0.500210 -0.605181 -0.231243
11 C 1 YY 0.000000 0.000000 0.335349 -0.013274 -0.340900
12 C 1 ZZ 0.000000 0.000000 0.164861 0.618454 0.572142
13 C 1 XY -0.679545 -0.018665 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.286017 0.353732 0.328783
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17 C 2 S 0.000000 0.000000 -1.064929 0.780933 0.017858
18 C 2 S 0.000000 0.000000 3.941549 -4.061998 0.317029
19 C 2 X 0.010785 0.228910 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.530059 -0.397545 0.244873
21 C 2 Z 0.000000 0.000000 -0.420592 0.687824 0.106501
22 C 2 X -0.001951 0.032726 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.982893 -1.070020 0.128073
24 C 2 Z 0.000000 0.000000 -0.829094 1.353339 0.071522
25 C 2 XX 0.000000 0.000000 -0.500210 0.605181 0.231243
26 C 2 YY 0.000000 0.000000 0.335349 0.013274 0.340900
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28 C 2 XY 0.679545 -0.018665 0.000000 0.000000 0.000000
29 C 2 XZ -0.278293 -0.588076 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.286017 0.353732 0.328783
31 C 3 S 0.000000 0.000000 0.277829 0.009972 -0.547644
32 C 3 S 0.000000 0.000000 1.024831 -0.195306 -2.247971
33 C 3 S 0.000000 0.000000 -3.240238 -3.851713 4.269544
34 C 3 X -0.022810 -0.034523 0.000000 0.000000 0.000000
35 C 3 Y 0.000000 0.000000 -0.167116 0.258038 -0.572069
36 C 3 Z 0.000000 0.000000 -0.554652 -0.992219 -0.119132
37 C 3 X -0.003649 0.044500 0.000000 0.000000 0.000000
38 C 3 Y 0.000000 0.000000 -0.064491 -0.278114 -1.479619
39 C 3 Z 0.000000 0.000000 -1.185666 -1.659732 0.939513
40 C 3 XX 0.000000 0.000000 0.480875 0.588243 -0.215665
41 C 3 YY 0.000000 0.000000 -0.028626 -0.297647 0.068579
42 C 3 ZZ 0.000000 0.000000 -0.452248 -0.290596 0.147086
43 C 3 XY 0.135703 0.898225 0.000000 0.000000 0.000000
44 C 3 XZ -0.499269 0.434711 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.039263 -0.161540 -0.323570
46 C 4 S 0.000000 0.000000 0.277829 -0.009972 0.547644
47 C 4 S 0.000000 0.000000 1.024831 0.195306 2.247971
48 C 4 S 0.000000 0.000000 -3.240238 3.851713 -4.269544
49 C 4 X -0.022810 0.034523 0.000000 0.000000 0.000000
50 C 4 Y 0.000000 0.000000 0.167116 0.258038 -0.572069
51 C 4 Z 0.000000 0.000000 -0.554652 0.992219 0.119132
52 C 4 X -0.003649 -0.044500 0.000000 0.000000 0.000000
53 C 4 Y 0.000000 0.000000 0.064491 -0.278114 -1.479619
54 C 4 Z 0.000000 0.000000 -1.185666 1.659732 -0.939513
55 C 4 XX 0.000000 0.000000 0.480875 -0.588243 0.215665
56 C 4 YY 0.000000 0.000000 -0.028626 0.297647 -0.068579
57 C 4 ZZ 0.000000 0.000000 -0.452248 0.290596 -0.147086
58 C 4 XY -0.135703 0.898225 0.000000 0.000000 0.000000
59 C 4 XZ -0.499269 -0.434711 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 -0.039263 -0.161540 -0.323570
61 S 5 S 0.000000 0.000000 0.027073 0.000000 0.000000
62 S 5 S 0.000000 0.000000 0.182017 0.000000 0.000000
63 S 5 S 0.000000 0.000000 0.333755 0.000000 0.000000
64 S 5 S 0.000000 0.000000 -1.691502 0.000000 0.000000
65 S 5 X -0.011689 0.000000 0.000000 0.000000 0.000000
66 S 5 Y 0.000000 0.000000 0.000000 -0.059835 0.017119
67 S 5 Z 0.000000 0.000000 0.072604 0.000000 0.000000
68 S 5 X -0.133288 0.000000 0.000000 0.000000 0.000000
69 S 5 Y 0.000000 0.000000 0.000000 -0.395414 0.059007
70 S 5 Z 0.000000 0.000000 0.502926 0.000000 0.000000
71 S 5 X 0.043719 0.000000 0.000000 0.000000 0.000000
72 S 5 Y 0.000000 0.000000 0.000000 0.335293 0.061728
73 S 5 Z 0.000000 0.000000 0.435317 0.000000 0.000000
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80 H 6 S 0.000000 0.000000 -0.305289 -0.054749 0.010031
81 H 6 S 0.000000 0.000000 0.646435 0.499163 -0.093029
82 H 6 X 0.584161 0.029472 0.000000 0.000000 0.000000
83 H 6 Y 0.000000 0.000000 -0.355003 -0.216750 0.241406
84 H 6 Z 0.000000 0.000000 -0.071846 -0.095055 -0.281229
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86 H 7 S 0.000000 0.000000 0.646435 -0.499163 0.093029
87 H 7 X 0.584161 -0.029472 0.000000 0.000000 0.000000
88 H 7 Y 0.000000 0.000000 0.355003 -0.216750 0.241406
89 H 7 Z 0.000000 0.000000 -0.071846 0.095055 0.281229
90 H 8 S 0.000000 0.000000 0.262145 0.099955 0.042459
91 H 8 S 0.000000 0.000000 -0.562506 -0.480840 0.623680
92 H 8 X -0.383010 -0.103527 0.000000 0.000000 0.000000
93 H 8 Y 0.000000 0.000000 0.236812 0.298336 -0.100676
94 H 8 Z 0.000000 0.000000 -0.151168 -0.104524 0.484809
95 H 9 S 0.000000 0.000000 0.262145 -0.099955 -0.042459
96 H 9 S 0.000000 0.000000 -0.562506 0.480840 -0.623680
97 H 9 X -0.383010 0.103527 0.000000 0.000000 0.000000
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99 H 9 Z 0.000000 0.000000 -0.151168 0.104524 -0.484809
86 87 88 89 90
2.4357 2.4652 2.7105 2.7114 2.7619
A A A A A
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2 C 1 S -0.481938 0.000000 -0.513105 0.640527 1.080053
3 C 1 S 2.441053 0.000000 -2.990308 0.751510 -1.962011
4 C 1 X 0.000000 -0.123431 0.000000 0.000000 0.000000
5 C 1 Y 0.210723 0.000000 -0.377443 0.857773 -0.194436
6 C 1 Z -0.231123 0.000000 0.417637 0.217677 -0.323512
7 C 1 X 0.000000 0.023905 0.000000 0.000000 0.000000
8 C 1 Y -1.066675 0.000000 1.215325 -0.256931 0.512133
9 C 1 Z -0.043286 0.000000 0.807781 -0.276613 0.524646
10 C 1 XX -0.410028 0.000000 0.364467 -0.228296 0.086267
11 C 1 YY -0.409672 0.000000 -0.262304 0.436902 -0.217753
12 C 1 ZZ 0.819700 0.000000 -0.102163 -0.208606 0.131486
13 C 1 XY 0.000000 0.502674 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.320872 0.000000 0.000000 0.000000
15 C 1 YZ 0.309453 0.000000 0.375997 0.050570 0.812237
16 C 2 S -0.158955 0.000000 0.079116 0.121745 0.263340
17 C 2 S -0.481938 0.000000 0.513105 0.640527 1.080053
18 C 2 S 2.441053 0.000000 2.990308 0.751510 -1.962011
19 C 2 X 0.000000 0.123431 0.000000 0.000000 0.000000
20 C 2 Y -0.210723 0.000000 -0.377443 -0.857773 0.194436
21 C 2 Z -0.231123 0.000000 -0.417637 0.217677 -0.323512
22 C 2 X 0.000000 -0.023905 0.000000 0.000000 0.000000
23 C 2 Y 1.066675 0.000000 1.215325 0.256931 -0.512133
24 C 2 Z -0.043286 0.000000 -0.807781 -0.276613 0.524646
25 C 2 XX -0.410028 0.000000 -0.364467 -0.228296 0.086267
26 C 2 YY -0.409672 0.000000 0.262304 0.436902 -0.217753
27 C 2 ZZ 0.819700 0.000000 0.102163 -0.208606 0.131486
28 C 2 XY 0.000000 0.502674 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.320872 0.000000 0.000000 0.000000
30 C 2 YZ -0.309453 0.000000 0.375997 -0.050570 -0.812237
31 C 3 S -0.091814 0.000000 -0.261570 0.319770 -0.342632
32 C 3 S -0.473306 0.000000 -0.707545 1.410343 -1.347087
33 C 3 S -0.801894 0.000000 6.525633 -0.963774 2.234482
34 C 3 X 0.000000 0.182811 0.000000 0.000000 0.000000
35 C 3 Y -0.726892 0.000000 -0.161001 0.392714 0.495229
36 C 3 Z -0.497861 0.000000 -0.500808 -0.705592 -0.802831
37 C 3 X 0.000000 -0.019848 0.000000 0.000000 0.000000
38 C 3 Y 0.478149 0.000000 -1.320958 -0.084491 -0.027940
39 C 3 Z -0.403602 0.000000 2.361183 -0.208262 0.707226
40 C 3 XX 0.207746 0.000000 -0.769221 -0.077142 -0.220910
41 C 3 YY -0.313303 0.000000 0.512942 -0.207854 0.650176
42 C 3 ZZ 0.105558 0.000000 0.256279 0.284996 -0.429266
43 C 3 XY 0.000000 -0.439795 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.790256 0.000000 0.000000 0.000000
45 C 3 YZ -0.116655 0.000000 0.423726 -0.326996 -0.243706
46 C 4 S -0.091814 0.000000 0.261570 0.319770 -0.342632
47 C 4 S -0.473306 0.000000 0.707545 1.410343 -1.347087
48 C 4 S -0.801894 0.000000 -6.525633 -0.963774 2.234482
49 C 4 X 0.000000 -0.182811 0.000000 0.000000 0.000000
50 C 4 Y 0.726892 0.000000 -0.161001 -0.392714 -0.495229
51 C 4 Z -0.497861 0.000000 0.500808 -0.705592 -0.802831
52 C 4 X 0.000000 0.019848 0.000000 0.000000 0.000000
53 C 4 Y -0.478149 0.000000 -1.320958 0.084491 0.027940
54 C 4 Z -0.403602 0.000000 -2.361183 -0.208262 0.707226
55 C 4 XX 0.207746 0.000000 0.769221 -0.077142 -0.220910
56 C 4 YY -0.313303 0.000000 -0.512942 -0.207854 0.650176
57 C 4 ZZ 0.105558 0.000000 -0.256279 0.284996 -0.429266
58 C 4 XY 0.000000 -0.439795 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 -0.790256 0.000000 0.000000 0.000000
60 C 4 YZ 0.116655 0.000000 0.423726 0.326996 0.243706
61 S 5 S 0.050657 0.000000 0.000000 0.001926 0.008427
62 S 5 S 0.359525 0.000000 0.000000 0.010834 0.095455
63 S 5 S 0.801637 0.000000 0.000000 -0.004968 0.456244
64 S 5 S -2.377116 0.000000 0.000000 -0.085243 0.379788
65 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
66 S 5 Y 0.000000 0.000000 0.113248 0.000000 0.000000
67 S 5 Z 0.017323 0.000000 0.000000 0.008574 -0.109748
68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
69 S 5 Y 0.000000 0.000000 0.760126 0.000000 0.000000
70 S 5 Z 0.029652 0.000000 0.000000 0.092834 -0.753023
71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
72 S 5 Y 0.000000 0.000000 -0.352550 0.000000 0.000000
73 S 5 Z 0.712017 0.000000 0.000000 0.032698 0.095613
74 S 5 XX 0.142695 0.000000 0.000000 0.067716 -0.161658
75 S 5 YY -0.407973 0.000000 0.000000 0.050813 -0.030067
76 S 5 ZZ 0.265278 0.000000 0.000000 -0.118529 0.191725
77 S 5 XY 0.000000 0.014169 0.000000 0.000000 0.000000
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
79 S 5 YZ 0.000000 0.000000 -0.393240 0.000000 0.000000
80 H 6 S 0.007728 0.000000 0.575826 -1.304864 -0.115906
81 H 6 S 0.073588 0.000000 -0.340136 0.339330 -0.007376
82 H 6 X 0.000000 -0.356936 0.000000 0.000000 0.000000
83 H 6 Y 0.308230 0.000000 -0.359304 0.726331 0.166843
84 H 6 Z -0.365827 0.000000 -0.498653 0.342303 -0.426383
85 H 7 S 0.007728 0.000000 -0.575826 -1.304864 -0.115906
86 H 7 S 0.073588 0.000000 0.340136 0.339330 -0.007376
87 H 7 X 0.000000 0.356936 0.000000 0.000000 0.000000
88 H 7 Y -0.308230 0.000000 -0.359304 -0.726331 -0.166843
89 H 7 Z -0.365827 0.000000 0.498653 0.342303 -0.426383
90 H 8 S 0.047047 0.000000 -0.503234 -1.237384 -0.618570
91 H 8 S -0.116186 0.000000 0.553239 0.238648 0.139751
92 H 8 X 0.000000 0.563748 0.000000 0.000000 0.000000
93 H 8 Y 0.145391 0.000000 0.343502 0.566655 -0.158481
94 H 8 Z 0.335615 0.000000 -0.334330 -0.599217 -0.522134
95 H 9 S 0.047047 0.000000 0.503234 -1.237384 -0.618570
96 H 9 S -0.116186 0.000000 -0.553239 0.238648 0.139751
97 H 9 X 0.000000 -0.563748 0.000000 0.000000 0.000000
98 H 9 Y -0.145391 0.000000 0.343502 -0.566655 0.158481
99 H 9 Z 0.335615 0.000000 0.334330 -0.599217 -0.522134
91 92 93 94
2.8799 2.9674 3.0756 3.5948
A A A A
1 C 1 S 0.000158 -0.396548 -0.088927 0.016520
2 C 1 S 0.145436 -1.651239 -0.597097 -0.082197
3 C 1 S 0.680703 1.771891 -1.437388 -1.376872
4 C 1 X 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 1.163582 -0.090432 -0.696252 -0.350510
6 C 1 Z 0.512881 0.597680 -0.266133 -0.312130
7 C 1 X 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.017481 -0.214919 0.341088 0.227906
9 C 1 Z -0.253574 -0.789087 0.247590 0.302903
10 C 1 XX -0.341341 0.069148 0.473277 0.327865
11 C 1 YY 0.595005 -0.105719 -0.899733 -0.824353
12 C 1 ZZ -0.253664 0.036572 0.426456 0.496488
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 0.232226 -0.711012 -0.593722 -0.731499
16 C 2 S -0.000158 0.396548 -0.088927 -0.016520
17 C 2 S -0.145436 1.651239 -0.597097 0.082197
18 C 2 S -0.680703 -1.771891 -1.437388 1.376872
19 C 2 X 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 1.163582 -0.090432 0.696252 -0.350510
21 C 2 Z -0.512881 -0.597680 -0.266133 0.312130
22 C 2 X 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.017481 -0.214919 -0.341088 0.227906
24 C 2 Z 0.253574 0.789087 0.247590 -0.302903
25 C 2 XX 0.341341 -0.069148 0.473277 -0.327865
26 C 2 YY -0.595005 0.105719 -0.899733 0.824353
27 C 2 ZZ 0.253664 -0.036572 0.426456 -0.496488
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 0.232226 -0.711012 0.593722 -0.731499
31 C 3 S -0.049810 -0.134196 0.106224 0.034622
32 C 3 S -0.077833 -0.603634 0.604068 0.373118
33 C 3 S 1.486867 0.151244 0.911129 2.108054
34 C 3 X 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.717304 0.573644 0.277199 0.508115
36 C 3 Z -0.511574 0.583746 -0.610718 -0.424062
37 C 3 X 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.888360 -0.960056 0.096115 -0.403805
39 C 3 Z 0.098830 -0.776138 0.400594 0.411318
40 C 3 XX -0.297150 0.050976 -0.391608 -0.519068
41 C 3 YY -0.276351 -0.961041 -0.252820 -0.306865
42 C 3 ZZ 0.573501 0.910065 0.644427 0.825933
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 -0.070515 0.685991 -0.593198 -1.589745
46 C 4 S 0.049810 0.134196 0.106224 -0.034622
47 C 4 S 0.077833 0.603634 0.604068 -0.373118
48 C 4 S -1.486867 -0.151244 0.911129 -2.108054
49 C 4 X 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.717304 0.573644 -0.277199 0.508115
51 C 4 Z 0.511574 -0.583746 -0.610718 0.424062
52 C 4 X 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.888360 -0.960056 -0.096115 -0.403805
54 C 4 Z -0.098830 0.776138 0.400594 -0.411318
55 C 4 XX 0.297150 -0.050976 -0.391608 0.519068
56 C 4 YY 0.276351 0.961041 -0.252820 0.306865
57 C 4 ZZ -0.573501 -0.910065 0.644427 -0.825933
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 -0.070515 0.685991 0.593198 -1.589745
61 S 5 S 0.000000 0.000000 -0.028382 0.000000
62 S 5 S 0.000000 0.000000 -0.206193 0.000000
63 S 5 S 0.000000 0.000000 -0.473897 0.000000
64 S 5 S 0.000000 0.000000 1.100160 0.000000
65 S 5 X 0.000000 0.000000 0.000000 0.000000
66 S 5 Y 0.007817 -0.075925 0.000000 -0.031985
67 S 5 Z 0.000000 0.000000 -0.012558 0.000000
68 S 5 X 0.000000 0.000000 0.000000 0.000000
69 S 5 Y 0.076839 -0.514692 0.000000 -0.276357
70 S 5 Z 0.000000 0.000000 -0.154321 0.000000
71 S 5 X 0.000000 0.000000 0.000000 0.000000
72 S 5 Y -0.015299 0.343713 0.000000 0.226674
73 S 5 Z 0.000000 0.000000 -0.314690 0.000000
74 S 5 XX 0.000000 0.000000 -0.078585 0.000000
75 S 5 YY 0.000000 0.000000 -0.197380 0.000000
76 S 5 ZZ 0.000000 0.000000 0.275965 0.000000
77 S 5 XY 0.000000 0.000000 0.000000 0.000000
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000
79 S 5 YZ -0.051114 0.298518 0.000000 0.132619
80 H 6 S -1.699189 0.671422 1.990718 1.582362
81 H 6 S 0.402596 -0.199077 -0.718361 -0.650857
82 H 6 X 0.000000 0.000000 0.000000 0.000000
83 H 6 Y 0.833490 -0.408175 -0.850970 -0.577547
84 H 6 Z 0.263600 0.160217 -0.164481 -0.010262
85 H 7 S 1.699189 -0.671422 1.990718 -1.582362
86 H 7 S -0.402596 0.199077 -0.718361 0.650857
87 H 7 X 0.000000 0.000000 0.000000 0.000000
88 H 7 Y 0.833490 -0.408175 0.850970 -0.577547
89 H 7 Z -0.263600 -0.160217 -0.164481 0.010262
90 H 8 S -1.038309 0.450868 -1.617264 -2.572473
91 H 8 S 0.333241 -0.168206 0.589243 1.128066
92 H 8 X 0.000000 0.000000 0.000000 0.000000
93 H 8 Y 0.520528 0.418564 0.531279 0.512126
94 H 8 Z -0.350960 0.589696 -0.521822 -0.782633
95 H 9 S 1.038309 -0.450868 -1.617264 2.572473
96 H 9 S -0.333241 0.168206 0.589243 -1.128066
97 H 9 X 0.000000 0.000000 0.000000 0.000000
98 H 9 Y 0.520528 0.418564 -0.531279 0.512126
99 H 9 Z 0.350960 -0.589696 -0.521822 0.782633
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.32 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.18%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00292 1.94925
2 C 1 S 1.45208 0.50293
3 C 1 S -0.27360 0.21034
4 C 1 X 1.02643 0.74279
5 C 1 Y 1.14143 0.82481
6 C 1 Z 1.10897 0.77493
7 C 1 X 0.04211 0.30310
8 C 1 Y -0.21937 0.25243
9 C 1 Z -0.20441 0.20314
10 C 1 XX 0.01535 0.07767
11 C 1 YY 0.00790 0.20871
12 C 1 ZZ 0.00658 0.18755
13 C 1 XY 0.01760 0.01087
14 C 1 XZ 0.02827 0.03605
15 C 1 YZ 0.00000 0.08145
16 C 2 S 2.00292 1.94925
17 C 2 S 1.45208 0.50293
18 C 2 S -0.27360 0.21034
19 C 2 X 1.02643 0.74279
20 C 2 Y 1.14143 0.82481
21 C 2 Z 1.10897 0.77493
22 C 2 X 0.04211 0.30310
23 C 2 Y -0.21937 0.25243
24 C 2 Z -0.20441 0.20314
25 C 2 XX 0.01535 0.07767
26 C 2 YY 0.00790 0.20871
27 C 2 ZZ 0.00658 0.18755
28 C 2 XY 0.01760 0.01087
29 C 2 XZ 0.02827 0.03605
30 C 2 YZ 0.00000 0.08145
31 C 3 S 2.00322 1.94331
32 C 3 S 1.43000 0.48003
33 C 3 S -0.32247 0.19377
34 C 3 X 0.99677 0.70015
35 C 3 Y 1.14564 0.79275
36 C 3 Z 1.16476 0.82387
37 C 3 X 0.00361 0.27401
38 C 3 Y -0.22734 0.19535
39 C 3 Z -0.27242 0.22365
40 C 3 XX 0.01992 0.07165
41 C 3 YY 0.01073 0.19461
42 C 3 ZZ 0.01239 0.21065
43 C 3 XY 0.01141 0.02724
44 C 3 XZ 0.02795 0.02153
45 C 3 YZ 0.00000 0.08893
46 C 4 S 2.00322 1.94331
47 C 4 S 1.43000 0.48003
48 C 4 S -0.32247 0.19377
49 C 4 X 0.99677 0.70015
50 C 4 Y 1.14564 0.79275
51 C 4 Z 1.16476 0.82387
52 C 4 X 0.00361 0.27401
53 C 4 Y -0.22734 0.19535
54 C 4 Z -0.27242 0.22365
55 C 4 XX 0.01992 0.07165
56 C 4 YY 0.01073 0.19461
57 C 4 ZZ 0.01239 0.21065
58 C 4 XY 0.01141 0.02724
59 C 4 XZ 0.02795 0.02153
60 C 4 YZ 0.00000 0.08893
61 S 5 S 2.00005 1.99790
62 S 5 S 2.00663 1.90703
63 S 5 S 1.82458 0.74226
64 S 5 S -0.05622 0.36787
65 S 5 X 1.99981 1.99344
66 S 5 Y 2.00033 1.99043
67 S 5 Z 2.00000 1.99055
68 S 5 X 1.70974 1.19053
69 S 5 Y 1.17468 0.69598
70 S 5 Z 1.50268 0.98121
71 S 5 X -0.00894 0.46813
72 S 5 Y -0.26735 0.20125
73 S 5 Z -0.17045 0.34523
74 S 5 XX 0.01468 0.19689
75 S 5 YY 0.01776 0.20605
76 S 5 ZZ 0.02800 0.20948
77 S 5 XY 0.01151 0.03339
78 S 5 XZ 0.07094 0.01068
79 S 5 YZ 0.00000 0.08079
80 H 6 S 1.27083 0.59696
81 H 6 S -0.36202 0.11936
82 H 6 X 0.00671 0.01910
83 H 6 Y 0.02221 0.04655
84 H 6 Z 0.00505 0.01433
85 H 7 S 1.27083 0.59696
86 H 7 S -0.36202 0.11936
87 H 7 X 0.00671 0.01910
88 H 7 Y 0.02221 0.04655
89 H 7 Z 0.00505 0.01433
90 H 8 S 1.28198 0.59676
91 H 8 S -0.34335 0.12133
92 H 8 X 0.00632 0.01708
93 H 8 Y 0.00985 0.02280
94 H 8 Z 0.01676 0.03367
95 H 9 S 1.28198 0.59676
96 H 9 S -0.34335 0.12133
97 H 9 X 0.00632 0.01708
98 H 9 Y 0.00985 0.02280
99 H 9 Z 0.01676 0.03367
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.9741200
2 -0.1235138 4.9741200
3 0.5912470 -0.0684872 4.7049953
4 -0.0684872 0.5912470 0.5045724 4.7049953
5 0.3881844 0.3881844 -0.1108461 -0.1108461 15.3550714
6 0.4180495 0.0025334 -0.0148212 0.0039723 -0.0308147
7 0.0025334 0.4180495 0.0039723 -0.0148212 -0.0308147
8 -0.0356264 0.0057586 0.4275694 -0.0340166 0.0051568
9 0.0057586 -0.0356264 -0.0340166 0.4275694 0.0051568
6 7 8 9
6 0.5690278
7 -0.0000663 0.5690278
8 -0.0049830 -0.0001258 0.6120372
9 -0.0001258 -0.0049830 -0.0042093 0.6120372
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.152266 -0.152266 6.366017 -0.366017
2 C 6.152266 -0.152266 6.366017 -0.366017
3 C 6.004185 -0.004185 6.241497 -0.241497
4 C 6.004185 -0.004185 6.241497 -0.241497
5 S 15.858432 0.141568 15.609089 0.390911
6 H 0.942772 0.057228 0.796298 0.203702
7 H 0.942772 0.057228 0.796298 0.203702
8 H 0.971561 0.028439 0.791644 0.208356
9 H 0.971561 0.028439 0.791644 0.208356
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15
2 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15
3 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00
4 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00
5 S 5.78 9.94 0.14 0.00 0.00 0.00 0.00 15.86
6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
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
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.470 0.071 1 3 1.366 1.664 1 5 1.723 1.178
1 6 1.075 0.978 2 4 1.366 1.664 2 5 1.723 1.178
2 7 1.075 0.978 3 4 1.422 1.258 3 8 1.078 0.985
4 9 1.078 0.985
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.894 3.894 0.000
2 C 3.894 3.894 -0.000
3 C 3.950 3.950 0.000
4 C 3.950 3.950 -0.000
5 S 2.446 2.446 -0.000
6 H 0.995 0.995 0.000
7 H 0.995 0.995 -0.000
8 H 0.990 0.990 0.000
9 H 0.990 0.990 -0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.718998 0.718998
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 93.49%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 94
NUMBER OF OCCUPIED MOS = 22
NUMBER OF FROZEN CORE MOS = 9
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 = 9
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94
TOTAL NUMBER OF MOLECULAR ORBITALS = 94
TOTAL NUMBER OF ATOMIC ORBITALS = 99
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 = -643.2318965761
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 41763455
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 599255 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 41763455 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 490050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 21181355 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 43 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 1.74 SECONDS.
PASS # 2 TOOK 2.12 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738381
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 3.96 TOTAL CPU TIME = 9.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.64%
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
1738381 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE,
63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE,
640524 [AB|CI] TYPE, 894479 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.88 TOTAL CPU TIME = 9.9 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 96.01%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.6707660890 CONV.: 9.1034E-03
ITER: 2 CCSD CORR. ENERGY: -0.6856683117 CONV.: -9.3355E-03
ITER: 3 CCSD CORR. ENERGY: -0.6875942251 CONV.: -2.7331E-03
ITER: 4 CCSD CORR. ENERGY: -0.6890032772 CONV.: 1.9312E-02
ITER: 5 CCSD CORR. ENERGY: -0.6890499581 CONV.: 1.9138E-02
ITER: 6 CCSD CORR. ENERGY: -0.6898571895 CONV.: 1.6287E-02
ITER: 7 CCSD CORR. ENERGY: -0.6923531985 CONV.: -7.5135E-03
ITER: 8 CCSD CORR. ENERGY: -0.6940923798 CONV.: -1.9958E-03
ITER: 9 CCSD CORR. ENERGY: -0.6944266261 CONV.: -2.1832E-04
ITER: 10 CCSD CORR. ENERGY: -0.6944536949 CONV.: -7.6247E-05
ITER: 11 CCSD CORR. ENERGY: -0.6944529841 CONV.: -2.1220E-05
ITER: 12 CCSD CORR. ENERGY: -0.6944558381 CONV.: 9.2745E-06
ITER: 13 CCSD CORR. ENERGY: -0.6944550475 CONV.: -3.4462E-06
ITER: 14 CCSD CORR. ENERGY: -0.6944552551 CONV.: -1.3817E-06
ITER: 15 CCSD CORR. ENERGY: -0.6944552707 CONV.: -6.7783E-07
ITER: 16 CCSD CORR. ENERGY: -0.6944553063 CONV.: -2.8313E-07
ITER: 17 CCSD CORR. ENERGY: -0.6944553202 CONV.: -1.6694E-07
ITER: 18 CCSD CORR. ENERGY: -0.6944553188 CONV.: -5.0783E-08
ITER: 19 CCSD CORR. ENERGY: -0.6944553182 CONV.: -5.0783E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.6614876540
CCSD CORRELATION ENERGY: -0.6944553182
T1 DIAGNOSTIC = 0.01255914
NORM OF THE T1 VECTOR= 0.06403929
NORM OF THE T2 VECTOR= 0.49078326
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.032263 FOR I= 21 -> A= 23
T1 AMPLITUDE IS 0.024348 FOR I= 22 -> A= 41
T1 AMPLITUDE IS -0.013996 FOR I= 21 -> A= 39
T1 AMPLITUDE IS -0.012862 FOR I= 17 -> A= 30
T1 AMPLITUDE IS 0.012656 FOR I= 22 -> A= 61
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.090904 FOR I,J= 22 22 -> A,B= 23 23
T2 AMPLITUDE IS -0.049942 FOR I,J= 21 21 -> A,B= 23 23
T2 AMPLITUDE IS -0.046222 FOR I,J= 22 22 -> A,B= 26 26
T2 AMPLITUDE IS 0.042151 FOR I,J= 21 22 -> A,B= 23 26
T2 AMPLITUDE IS -0.041562 FOR I,J= 21 21 -> A,B= 26 26
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 31.74 TOTAL CPU TIME = 41.6 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 98.63%
SUMMARY OF RESULTS
REFERENCE ENERGY: -551.3210024429
MBPT(2) ENERGY: -551.9824900969 CORR.E= -0.6614876540
CCSD ENERGY: -552.0154577610 CORR.E= -0.6944553182
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
--------------------------
EQUATION-OF-MOTION PROGRAM
--------------------------
-------------------------------------------------------
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
-------------------------------------------------------
CARRYING OUT CR-CCL CALCULATION.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS.
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
ITR CONVERG.
1 0.029273793
2 0.005623489
3 0.002562248
4 0.000874677
5 0.000419507
6 0.000222970
7 0.000076819
8 0.000019108
9 0.000006910
10 0.000003291
11 0.000000993
12 0.000000383
13 0.000000183
14 0.000000107
15 0.000000033
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0847635210 FOR I,J -> A,B = 13 13 14 14
MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 3971062 NEEDED, 39999915 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.168360653
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9804 1.9747 1.9735 1.9649 1.9641 1.9632 1.9578 1.9550 1.9472 1.9532
1.9459 1.9309 1.9157 0.0755 0.0239 0.0422 0.0536 0.0211 0.0195 0.0001
0.0340 0.0256 0.0251 0.0141 0.0199 0.0095 0.0125 0.0088 0.0071 0.0087
0.0082 0.0087 0.0098 0.0086 0.0141 0.0143 0.0002 0.0010 0.0008 0.0002
0.0168 0.0001 0.0002 0.0066 0.0001 0.0006 0.0059 0.0055 0.0042 0.0071
0.0035 0.0050 0.0028 0.0043 0.0022 0.0032 0.0014 0.0042 0.0020 0.0038
0.0014 0.0013 0.0011 0.0021 0.0003 0.0010 0.0018 0.0009 0.0029 0.0015
0.0010 0.0006 0.0012 0.0033 0.0006 0.0003 0.0008 0.0005 0.0005 0.0002
0.0005 0.0004 0.0003 0.0004 0.0020
THERE ARE 18.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 25.43 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.57 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 -0.000018 0.707806 0.707774 -0.021508 0.021010
2 C 1 S -0.000078 0.005856 0.005775 -0.000769 0.000501
3 C 1 S 0.000331 -0.007346 -0.007361 0.002363 -0.002142
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000021 -0.000164 -0.000095 0.000031 -0.000035
6 C 1 Z -0.000013 0.000493 0.000378 0.000060 -0.000013
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.000185 0.001205 0.001189 -0.000644 0.000741
9 C 1 Z 0.000114 0.000441 0.000028 -0.000981 0.000772
10 C 1 XX 0.000007 -0.000308 -0.000361 0.000216 -0.000330
11 C 1 YY 0.000001 0.000309 0.000408 -0.000149 0.000267
12 C 1 ZZ -0.000008 -0.000001 -0.000047 -0.000067 0.000063
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 0.000045 0.000368 0.000403 -0.000105 0.000213
16 C 2 S -0.000018 -0.707806 0.707774 -0.021508 -0.021010
17 C 2 S -0.000078 -0.005856 0.005775 -0.000769 -0.000501
18 C 2 S 0.000331 0.007346 -0.007361 0.002363 0.002142
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000021 -0.000164 0.000095 -0.000031 -0.000035
21 C 2 Z -0.000013 -0.000493 0.000378 0.000060 0.000013
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000185 0.001205 -0.001189 0.000644 0.000741
24 C 2 Z 0.000114 -0.000441 0.000028 -0.000981 -0.000772
25 C 2 XX 0.000007 0.000308 -0.000361 0.000216 0.000330
26 C 2 YY 0.000001 -0.000309 0.000408 -0.000149 -0.000267
27 C 2 ZZ -0.000008 0.000001 -0.000047 -0.000067 -0.000063
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 -0.000045 0.000368 -0.000403 0.000105 0.000213
31 C 3 S -0.000016 0.020555 0.020885 0.707728 -0.708085
32 C 3 S -0.000060 -0.000329 -0.000602 0.006043 -0.006789
33 C 3 S 0.000050 0.001925 0.002137 -0.006405 0.009959
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000002 -0.000021 0.000072 0.000043 0.000030
36 C 3 Z -0.000022 -0.000071 -0.000009 -0.000004 -0.000041
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000047 0.000583 -0.000031 -0.000264 -0.001609
39 C 3 Z -0.000004 0.001379 0.001122 -0.000853 0.001355
40 C 3 XX -0.000007 0.000247 0.000151 -0.000201 0.000716
41 C 3 YY 0.000014 -0.000018 0.000063 -0.000124 -0.000292
42 C 3 ZZ -0.000008 -0.000229 -0.000215 0.000325 -0.000424
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 0.000004 0.000325 0.000104 -0.000120 0.000447
46 C 4 S -0.000016 -0.020555 0.020885 0.707728 0.708085
47 C 4 S -0.000060 0.000329 -0.000602 0.006043 0.006789
48 C 4 S 0.000050 -0.001925 0.002137 -0.006405 -0.009959
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000002 -0.000021 -0.000072 -0.000043 0.000030
51 C 4 Z -0.000022 0.000071 -0.000009 -0.000004 0.000041
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000047 0.000583 0.000031 0.000264 -0.001609
54 C 4 Z -0.000004 -0.001379 0.001122 -0.000853 -0.001355
55 C 4 XX -0.000007 -0.000247 0.000151 -0.000201 -0.000716
56 C 4 YY 0.000014 0.000018 0.000063 -0.000124 0.000292
57 C 4 ZZ -0.000008 0.000229 -0.000215 0.000325 0.000424
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 -0.000004 0.000325 -0.000104 0.000120 0.000447
61 S 5 S 1.000024 0.000000 -0.000039 -0.000025 0.000000
62 S 5 S 0.000189 0.000000 -0.000201 -0.000186 0.000000
63 S 5 S 0.000392 0.000000 -0.000572 -0.000401 0.000000
64 S 5 S -0.000858 0.000000 0.003292 0.000444 0.000000
65 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
66 S 5 Y 0.000000 0.000070 0.000000 0.000000 0.000021
67 S 5 Z -0.000066 0.000000 -0.000063 0.000018 0.000000
68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
69 S 5 Y 0.000000 0.000345 0.000000 0.000000 0.000126
70 S 5 Z -0.000022 0.000000 -0.000262 0.000055 0.000000
71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
72 S 5 Y 0.000000 0.000380 0.000000 0.000000 -0.000145
73 S 5 Z 0.000306 0.000000 -0.001001 -0.000100 0.000000
74 S 5 XX 0.000033 0.000000 0.000267 -0.000099 0.000000
75 S 5 YY -0.000007 0.000000 -0.000081 -0.000007 0.000000
76 S 5 ZZ -0.000026 0.000000 -0.000186 0.000105 0.000000
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
79 S 5 YZ 0.000000 0.000235 0.000000 0.000000 0.000015
80 H 6 S -0.000036 -0.000777 -0.000832 0.000212 -0.000384
81 H 6 S 0.000063 0.000887 0.001082 0.000180 -0.000026
82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 H 6 Y 0.000013 0.000407 0.000405 -0.000130 0.000166
84 H 6 Z -0.000020 -0.000011 0.000044 -0.000013 0.000008
85 H 7 S -0.000036 0.000777 -0.000832 0.000212 0.000384
86 H 7 S 0.000063 -0.000887 0.001082 0.000180 0.000026
87 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
88 H 7 Y -0.000013 0.000407 -0.000405 0.000130 0.000166
89 H 7 Z -0.000020 0.000011 0.000044 -0.000013 -0.000008
90 H 8 S -0.000010 0.000422 0.000259 -0.000613 0.001074
91 H 8 S -0.000000 0.000004 0.000249 0.001109 -0.000884
92 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
93 H 8 Y -0.000006 -0.000110 -0.000115 0.000224 -0.000298
94 H 8 Z 0.000000 0.000134 0.000078 -0.000244 0.000492
95 H 9 S -0.000010 -0.000422 0.000259 -0.000613 -0.001074
96 H 9 S -0.000000 -0.000004 0.000249 0.001109 0.000884
97 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
98 H 9 Y 0.000006 -0.000110 0.000115 -0.000224 -0.000298
99 H 9 Z 0.000000 -0.000134 0.000078 -0.000244 -0.000492
6 7 8 9 10
2.0000 2.0000 2.0000 2.0000 1.9804
A A A A A
1 C 1 S -0.000410 -0.000049 0.000087 0.000000 -0.011901
2 C 1 S -0.001107 0.000558 -0.000440 0.000000 0.370036
3 C 1 S 0.004913 -0.001981 0.000966 0.000000 -0.108893
4 C 1 X 0.000000 0.000000 0.000000 0.000075 -0.000000
5 C 1 Y 0.000207 -0.000220 0.000380 0.000000 -0.079627
6 C 1 Z -0.000150 0.000281 -0.000222 0.000000 -0.013049
7 C 1 X 0.000000 0.000000 0.000000 -0.000105 -0.000000
8 C 1 Y -0.002577 0.001252 -0.000773 0.000000 0.025813
9 C 1 Z 0.001947 0.000086 -0.000262 0.000000 0.002644
10 C 1 XX 0.000343 0.000105 -0.000032 0.000000 -0.010885
11 C 1 YY -0.000213 -0.000061 0.000123 0.000000 0.003234
12 C 1 ZZ -0.000130 -0.000044 -0.000091 0.000000 0.007651
13 C 1 XY 0.000000 0.000000 0.000000 0.000014 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000020 0.000000
15 C 1 YZ 0.000611 -0.000120 0.000250 0.000000 -0.004002
16 C 2 S -0.000410 0.000049 0.000087 0.000000 -0.011901
17 C 2 S -0.001107 -0.000558 -0.000440 0.000000 0.370036
18 C 2 S 0.004913 0.001981 0.000966 0.000000 -0.108893
19 C 2 X 0.000000 0.000000 0.000000 0.000075 -0.000000
20 C 2 Y -0.000207 -0.000220 -0.000380 0.000000 0.079627
21 C 2 Z -0.000150 -0.000281 -0.000222 0.000000 -0.013049
22 C 2 X 0.000000 0.000000 0.000000 -0.000105 0.000000
23 C 2 Y 0.002577 0.001252 0.000773 0.000000 -0.025813
24 C 2 Z 0.001947 -0.000086 -0.000262 0.000000 0.002644
25 C 2 XX 0.000343 -0.000105 -0.000032 0.000000 -0.010885
26 C 2 YY -0.000213 0.000061 0.000123 0.000000 0.003234
27 C 2 ZZ -0.000130 0.000044 -0.000091 0.000000 0.007651
28 C 2 XY 0.000000 0.000000 0.000000 -0.000014 -0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000020 -0.000000
30 C 2 YZ -0.000611 -0.000120 -0.000250 0.000000 0.004002
31 C 3 S -0.000260 -0.000082 -0.000015 0.000000 -0.011220
32 C 3 S -0.000975 -0.000254 -0.000080 0.000000 0.342435
33 C 3 S 0.001180 0.002707 -0.000557 0.000000 -0.109281
34 C 3 X 0.000000 0.000000 0.000000 0.000033 -0.000000
35 C 3 Y -0.000001 0.000025 -0.000002 0.000000 -0.037361
36 C 3 Z -0.000275 0.000061 -0.000127 0.000000 0.077815
37 C 3 X 0.000000 0.000000 0.000000 0.000015 0.000000
38 C 3 Y 0.000516 -0.001101 0.000043 0.000000 0.013713
39 C 3 Z 0.000314 0.001154 -0.000297 0.000000 -0.030534
40 C 3 XX -0.000160 -0.000079 -0.000003 0.000000 -0.008476
41 C 3 YY 0.000147 -0.000006 0.000074 0.000000 0.004189
42 C 3 ZZ 0.000013 0.000086 -0.000071 0.000000 0.004287
43 C 3 XY 0.000000 0.000000 0.000000 0.000010 -0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000015 -0.000000
45 C 3 YZ 0.000005 -0.000023 0.000027 0.000000 0.001621
46 C 4 S -0.000260 0.000082 -0.000015 0.000000 -0.011220
47 C 4 S -0.000975 0.000254 -0.000080 0.000000 0.342435
48 C 4 S 0.001180 -0.002707 -0.000557 0.000000 -0.109281
49 C 4 X 0.000000 0.000000 0.000000 0.000033 -0.000000
50 C 4 Y 0.000001 0.000025 0.000002 0.000000 0.037361
51 C 4 Z -0.000275 -0.000061 -0.000127 0.000000 0.077815
52 C 4 X 0.000000 0.000000 0.000000 0.000015 -0.000000
53 C 4 Y -0.000516 -0.001101 -0.000043 0.000000 -0.013713
54 C 4 Z 0.000314 -0.001154 -0.000297 0.000000 -0.030534
55 C 4 XX -0.000160 0.000079 -0.000003 0.000000 -0.008476
56 C 4 YY 0.000147 0.000006 0.000074 0.000000 0.004189
57 C 4 ZZ 0.000013 -0.000086 -0.000071 0.000000 0.004287
58 C 4 XY 0.000000 0.000000 0.000000 -0.000010 -0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000015 -0.000000
60 C 4 YZ -0.000005 -0.000023 -0.000027 0.000000 -0.001621
61 S 5 S 0.000440 0.000000 -0.000010 0.000000 0.000423
62 S 5 S 1.003297 0.000000 0.005783 0.000000 -0.002227
63 S 5 S 0.008601 0.000000 -0.002652 0.000000 0.547754
64 S 5 S -0.015419 0.000000 0.001323 0.000000 -0.070450
65 S 5 X 0.000000 0.000000 0.000000 0.999911 -0.000000
66 S 5 Y 0.000000 1.000160 0.000000 0.000000 -0.000000
67 S 5 Z -0.006618 0.000000 0.999973 0.000000 0.006985
68 S 5 X 0.000000 0.000000 0.000000 -0.002037 -0.000000
69 S 5 Y 0.000000 0.001475 0.000000 0.000000 -0.000000
70 S 5 Z -0.003012 0.000000 -0.000502 0.000000 -0.081753
71 S 5 X 0.000000 0.000000 0.000000 0.000945 -0.000000
72 S 5 Y 0.000000 -0.001133 0.000000 0.000000 0.000000
73 S 5 Z 0.007037 0.000000 0.000256 0.000000 0.052363
74 S 5 XX 0.000284 0.000000 0.000334 0.000000 -0.019764
75 S 5 YY -0.000051 0.000000 0.000268 0.000000 0.007792
76 S 5 ZZ -0.000233 0.000000 -0.000602 0.000000 0.011971
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
78 S 5 XZ 0.000000 0.000000 0.000000 -0.000317 0.000000
79 S 5 YZ 0.000000 -0.000840 0.000000 0.000000 0.000000
80 H 6 S -0.000331 0.000044 -0.000128 0.000000 0.103425
81 H 6 S 0.000897 -0.000252 0.000310 0.000000 -0.043943
82 H 6 X 0.000000 0.000000 0.000000 0.000006 -0.000000
83 H 6 Y 0.000027 -0.000111 0.000095 0.000000 -0.008461
84 H 6 Z -0.000261 0.000052 0.000003 0.000000 -0.001648
85 H 7 S -0.000331 -0.000044 -0.000128 0.000000 0.103425
86 H 7 S 0.000897 0.000252 0.000310 0.000000 -0.043943
87 H 7 X 0.000000 0.000000 0.000000 0.000006 -0.000000
88 H 7 Y -0.000027 -0.000111 -0.000095 0.000000 0.008461
89 H 7 Z -0.000261 -0.000052 0.000003 0.000000 -0.001648
90 H 8 S -0.000173 0.000042 0.000017 0.000000 0.084908
91 H 8 S 0.000173 0.000409 -0.000114 0.000000 -0.039831
92 H 8 X 0.000000 0.000000 0.000000 -0.000002 -0.000000
93 H 8 Y -0.000047 0.000050 -0.000018 0.000000 -0.003774
94 H 8 Z -0.000015 -0.000029 0.000004 0.000000 0.006350
95 H 9 S -0.000173 -0.000042 0.000017 0.000000 0.084908
96 H 9 S 0.000173 -0.000409 -0.000114 0.000000 -0.039831
97 H 9 X 0.000000 0.000000 0.000000 -0.000002 0.000000
98 H 9 Y 0.000047 0.000050 0.000018 0.000000 0.003774
99 H 9 Z -0.000015 0.000029 0.000004 0.000000 0.006350
11 12 13 14 15
1.9747 1.9735 1.9649 1.9641 1.9632
A A A A A
1 C 1 S -0.001118 -0.014071 -0.006516 0.004928 -0.000921
2 C 1 S 0.011388 0.478192 0.358007 -0.237239 0.134729
3 C 1 S 0.003253 -0.114733 -0.059843 0.013648 -0.037816
4 C 1 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
5 C 1 Y -0.004961 0.053737 0.294917 -0.171926 -0.185391
6 C 1 Z 0.180135 -0.080440 -0.020392 -0.193480 -0.173959
7 C 1 X -0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.012179 -0.035795 -0.088948 0.069377 0.032471
9 C 1 Z -0.052896 0.020184 0.018220 0.051340 0.049723
10 C 1 XX -0.000713 -0.008402 0.000381 0.001542 -0.004965
11 C 1 YY 0.003264 -0.001384 -0.001522 -0.009834 0.010862
12 C 1 ZZ -0.002551 0.009786 0.001141 0.008292 -0.005897
13 C 1 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
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15 C 1 YZ -0.017470 0.003681 0.006399 -0.000803 0.012629
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17 C 2 S 0.011388 -0.478192 0.358007 0.237239 0.134729
18 C 2 S 0.003253 0.114733 -0.059843 -0.013648 -0.037816
19 C 2 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
20 C 2 Y 0.004961 0.053737 -0.294917 -0.171926 0.185391
21 C 2 Z 0.180135 0.080440 -0.020392 0.193480 -0.173959
22 C 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.012179 -0.035795 0.088948 0.069377 -0.032471
24 C 2 Z -0.052896 -0.020184 0.018220 -0.051340 0.049723
25 C 2 XX -0.000713 0.008402 0.000381 -0.001542 -0.004965
26 C 2 YY 0.003264 0.001384 -0.001522 0.009834 0.010862
27 C 2 ZZ -0.002551 -0.009786 0.001141 -0.008292 -0.005897
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 0.017470 0.003681 -0.006399 -0.000803 -0.012629
31 C 3 S 0.015247 -0.010172 0.001761 -0.007273 0.002864
32 C 3 S -0.450113 0.338688 -0.135932 0.359112 -0.016593
33 C 3 S 0.121292 -0.113550 0.045094 -0.017587 -0.020326
34 C 3 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
35 C 3 Y 0.054178 0.154505 0.185274 0.156508 -0.144892
36 C 3 Z 0.042200 0.065131 0.093064 -0.121235 0.414308
37 C 3 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
38 C 3 Y -0.006210 -0.032799 -0.039438 -0.076688 0.045616
39 C 3 Z -0.018172 -0.013926 -0.028514 0.055991 -0.111936
40 C 3 XX 0.008423 -0.003233 0.002331 0.000147 -0.002766
41 C 3 YY -0.012603 -0.009100 -0.005284 -0.008056 -0.000788
42 C 3 ZZ 0.004179 0.012333 0.002954 0.007909 0.003554
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 -0.001744 0.008795 0.009263 -0.011995 -0.004560
46 C 4 S 0.015247 0.010172 0.001761 0.007273 0.002864
47 C 4 S -0.450113 -0.338688 -0.135932 -0.359112 -0.016593
48 C 4 S 0.121292 0.113550 0.045094 0.017587 -0.020326
49 C 4 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
50 C 4 Y -0.054178 0.154505 -0.185274 0.156508 0.144892
51 C 4 Z 0.042200 -0.065131 0.093064 0.121235 0.414308
52 C 4 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
53 C 4 Y 0.006210 -0.032799 0.039438 -0.076688 -0.045616
54 C 4 Z -0.018172 0.013926 -0.028514 -0.055991 -0.111936
55 C 4 XX 0.008423 0.003233 0.002331 -0.000147 -0.002766
56 C 4 YY -0.012603 0.009100 -0.005284 0.008056 -0.000788
57 C 4 ZZ 0.004179 -0.012333 0.002954 -0.007909 0.003554
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 0.001744 0.008795 -0.009263 -0.011995 0.004560
61 S 5 S 0.000706 -0.000000 -0.000984 0.000000 0.000162
62 S 5 S 0.002639 -0.000000 -0.007847 0.000000 -0.000817
63 S 5 S 0.625465 0.000000 -0.375543 0.000000 -0.248278
64 S 5 S -0.054825 -0.000000 -0.003803 0.000000 -0.050571
65 S 5 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
66 S 5 Y 0.000000 -0.005719 0.000000 0.005718 0.000000
67 S 5 Z 0.002593 0.000000 0.000372 -0.000000 0.004346
68 S 5 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
69 S 5 Y -0.000000 0.119189 -0.000000 -0.144655 -0.000000
70 S 5 Z 0.028937 0.000000 0.020725 0.000000 -0.154015
71 S 5 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
72 S 5 Y 0.000000 -0.039483 0.000000 0.057311 0.000000
73 S 5 Z 0.019607 0.000000 -0.006904 -0.000000 0.048864
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76 S 5 ZZ -0.004078 -0.000000 -0.015285 -0.000000 0.028632
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81 H 6 S -0.009288 -0.089309 -0.144662 0.096841 0.044985
82 H 6 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
83 H 6 Y -0.003486 -0.014873 -0.020487 0.013650 0.006628
84 H 6 Z 0.002262 -0.005122 -0.007438 0.002973 -0.001029
85 H 7 S 0.041144 -0.247277 0.419737 0.322386 -0.115532
86 H 7 S -0.009288 0.089309 -0.144662 -0.096841 0.044985
87 H 7 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
88 H 7 Y 0.003486 -0.014873 0.020487 0.013650 -0.006628
89 H 7 Z 0.002262 0.005122 -0.007438 -0.002973 -0.001029
90 H 8 S -0.212430 0.181418 -0.055732 0.360913 -0.382663
91 H 8 S 0.078881 -0.070027 0.013355 -0.104828 0.117196
92 H 8 X -0.000000 0.000000 0.000000 -0.000000 0.000000
93 H 8 Y 0.009327 -0.005181 0.003153 -0.008465 0.009779
94 H 8 Z -0.011210 0.011488 -0.001089 0.014558 -0.012895
95 H 9 S -0.212430 -0.181418 -0.055732 -0.360913 -0.382663
96 H 9 S 0.078881 0.070027 0.013355 0.104828 0.117196
97 H 9 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
98 H 9 Y -0.009327 -0.005181 -0.003153 -0.008465 -0.009779
99 H 9 Z -0.011210 -0.011488 -0.001089 -0.014558 -0.012895
16 17 18 19 20
1.9578 1.9550 1.9532 1.9472 1.9459
A A A A A
1 C 1 S -0.000364 0.001295 0.000000 0.000191 -0.001195
2 C 1 S -0.207046 0.077448 -0.000000 0.074723 -0.130366
3 C 1 S -0.017405 -0.031074 -0.000000 0.008160 -0.008478
4 C 1 X -0.000000 0.000000 0.316605 -0.000000 0.000000
5 C 1 Y 0.339945 -0.200621 0.000000 -0.305291 0.142597
6 C 1 Z 0.256249 -0.196617 -0.000000 0.332754 -0.338540
7 C 1 X 0.000000 -0.000000 -0.022225 0.000000 -0.000000
8 C 1 Y -0.057945 0.051096 -0.000000 0.047655 -0.022931
9 C 1 Z -0.037981 0.022226 0.000000 -0.057997 0.078625
10 C 1 XX 0.000669 -0.000067 -0.000000 -0.004467 0.006228
11 C 1 YY 0.001544 -0.010519 -0.000000 -0.010897 -0.016610
12 C 1 ZZ -0.002213 0.010587 0.000000 0.015364 0.010381
13 C 1 XY 0.000000 -0.000000 -0.020318 0.000000 -0.000000
14 C 1 XZ -0.000000 0.000000 0.010132 -0.000000 0.000000
15 C 1 YZ -0.004629 -0.016577 -0.000000 -0.021010 0.017232
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17 C 2 S 0.207046 0.077448 0.000000 -0.074723 -0.130366
18 C 2 S 0.017405 -0.031074 0.000000 -0.008160 -0.008478
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21 C 2 Z -0.256249 -0.196617 -0.000000 -0.332754 -0.338540
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23 C 2 Y -0.057945 -0.051096 -0.000000 0.047655 0.022931
24 C 2 Z 0.037981 0.022226 -0.000000 0.057997 0.078625
25 C 2 XX -0.000669 -0.000067 0.000000 0.004467 0.006228
26 C 2 YY -0.001544 -0.010519 0.000000 0.010897 -0.016610
27 C 2 ZZ 0.002213 0.010587 -0.000000 -0.015364 0.010381
28 C 2 XY -0.000000 0.000000 0.020318 -0.000000 0.000000
29 C 2 XZ -0.000000 0.000000 0.010132 -0.000000 0.000000
30 C 2 YZ -0.004629 0.016577 -0.000000 -0.021010 -0.017232
31 C 3 S -0.002525 -0.000562 -0.000000 -0.000391 -0.001506
32 C 3 S -0.079834 -0.118220 0.000000 -0.010568 0.123236
33 C 3 S 0.070778 -0.002321 0.000000 0.019081 0.013693
34 C 3 X -0.000000 0.000000 0.163484 -0.000000 0.000000
35 C 3 Y 0.016298 0.575634 -0.000000 -0.034657 0.061443
36 C 3 Z -0.417531 0.078239 0.000000 -0.143875 0.189299
37 C 3 X 0.000000 -0.000000 -0.039457 0.000000 -0.000000
38 C 3 Y 0.007972 -0.131511 0.000000 0.007742 -0.010977
39 C 3 Z 0.145020 -0.021319 -0.000000 0.025112 -0.016657
40 C 3 XX -0.001187 0.000862 -0.000000 0.001040 0.001174
41 C 3 YY 0.011124 -0.021753 0.000000 -0.009938 0.006109
42 C 3 ZZ -0.009937 0.020890 0.000000 0.008898 -0.007283
43 C 3 XY 0.000000 -0.000000 -0.002250 0.000000 -0.000000
44 C 3 XZ -0.000000 0.000000 0.013081 -0.000000 0.000000
45 C 3 YZ -0.024487 -0.004563 0.000000 -0.022162 0.005820
46 C 4 S 0.002525 -0.000562 0.000000 0.000391 -0.001506
47 C 4 S 0.079834 -0.118220 -0.000000 0.010568 0.123236
48 C 4 S -0.070778 -0.002321 -0.000000 -0.019081 0.013693
49 C 4 X -0.000000 0.000000 0.163484 -0.000000 0.000000
50 C 4 Y 0.016298 -0.575634 -0.000000 -0.034657 -0.061443
51 C 4 Z 0.417531 0.078239 0.000000 0.143875 0.189299
52 C 4 X 0.000000 -0.000000 -0.039457 0.000000 -0.000000
53 C 4 Y 0.007972 0.131511 0.000000 0.007742 0.010977
54 C 4 Z -0.145020 -0.021319 -0.000000 -0.025112 -0.016657
55 C 4 XX 0.001187 0.000862 0.000000 -0.001040 0.001174
56 C 4 YY -0.011124 -0.021753 -0.000000 0.009938 0.006109
57 C 4 ZZ 0.009937 0.020890 -0.000000 -0.008898 -0.007283
58 C 4 XY -0.000000 0.000000 0.002250 -0.000000 0.000000
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60 C 4 YZ -0.024487 0.004563 0.000000 -0.022162 -0.005820
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64 S 5 S 0.000000 0.024183 0.000000 -0.000000 0.188763
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68 S 5 X -0.000000 0.000000 0.730605 -0.000000 0.000000
69 S 5 Y -0.057655 0.000000 -0.000000 0.703118 0.000000
70 S 5 Z 0.000000 -0.179736 0.000000 -0.000000 0.798037
71 S 5 X 0.000000 -0.000000 -0.041274 0.000000 -0.000000
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73 S 5 Z -0.000000 0.011001 -0.000000 0.000000 -0.080332
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81 H 6 S -0.075601 0.045294 0.000000 0.035830 0.016755
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83 H 6 Y -0.008596 0.004951 -0.000000 0.002075 0.001743
84 H 6 Z -0.000044 0.000612 -0.000000 0.007180 -0.007160
85 H 7 S -0.277903 -0.236330 -0.000000 0.200610 -0.023924
86 H 7 S 0.075601 0.045294 -0.000000 -0.035830 0.016755
87 H 7 X -0.000000 0.000000 0.007550 -0.000000 0.000000
88 H 7 Y -0.008596 -0.004951 -0.000000 0.002075 -0.001743
89 H 7 Z 0.000044 0.000612 0.000000 -0.007180 -0.007160
90 H 8 S 0.327847 0.220532 -0.000000 0.130858 -0.083605
91 H 8 S -0.065362 -0.039809 -0.000000 -0.014752 0.005844
92 H 8 X -0.000000 0.000000 0.003626 -0.000000 0.000000
93 H 8 Y -0.009521 0.005274 0.000000 -0.001529 0.001177
94 H 8 Z 0.002525 0.009342 -0.000000 -0.000363 0.001410
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21 22 23 24 25
1.9309 1.9157 0.0755 0.0536 0.0422
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6 C 1 Z -0.000000 0.000000 0.000000 -0.000000 -0.390237
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9 C 1 Z -0.000000 0.000000 0.000000 0.000000 0.114784
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12 C 1 ZZ -0.000000 -0.000000 -0.000000 0.000000 0.044688
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21 C 2 Z 0.000000 -0.000000 -0.000000 -0.000000 0.390237
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31 C 3 S 0.000000 0.000000 -0.000000 0.000000 0.005352
32 C 3 S 0.000000 -0.000000 -0.000000 0.000000 0.046028
33 C 3 S -0.000000 0.000000 0.000000 -0.000000 -0.035673
34 C 3 X -0.503856 -0.328207 -0.417199 0.814091 0.000000
35 C 3 Y -0.000000 0.000000 0.000000 0.000000 0.188756
36 C 3 Z 0.000000 -0.000000 0.000000 0.000000 0.159882
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39 C 3 Z -0.000000 0.000000 0.000000 -0.000000 -0.069833
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41 C 3 YY -0.000000 0.000000 0.000000 -0.000000 0.024310
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48 C 4 S 0.000000 -0.000000 -0.000000 0.000000 0.035673
49 C 4 X -0.503856 0.328207 -0.417199 -0.814091 0.000000
50 C 4 Y -0.000000 -0.000000 0.000000 0.000000 0.188756
51 C 4 Z 0.000000 0.000000 -0.000000 -0.000000 -0.159882
52 C 4 X 0.004112 0.003026 0.063105 0.108122 0.000000
53 C 4 Y 0.000000 -0.000000 -0.000000 0.000000 -0.048471
54 C 4 Z 0.000000 -0.000000 -0.000000 0.000000 0.069833
55 C 4 XX -0.000000 0.000000 0.000000 -0.000000 0.004344
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57 C 4 ZZ -0.000000 -0.000000 0.000000 0.000000 0.019966
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60 C 4 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.027796
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69 S 5 Y -0.000000 -0.000000 0.000000 -0.000000 1.087352
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73 S 5 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
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45 C 3 YZ -0.096780 0.000000 0.113889 0.891412 -0.114715
46 C 4 S -0.106264 0.000000 -0.128003 0.205428 -0.121284
47 C 4 S -0.387625 0.000000 -0.637543 0.910323 -0.515688
48 C 4 S -0.466921 -0.000000 -0.382787 -1.761106 -0.412970
49 C 4 X 0.000000 0.141808 -0.000000 -0.000000 0.000000
50 C 4 Y -0.214170 0.000000 0.330407 -0.173791 0.724704
51 C 4 Z -0.339103 0.000000 0.232682 -0.814990 -0.106718
52 C 4 X -0.000000 -0.435699 -0.000000 0.000000 -0.000000
53 C 4 Y 0.058706 -0.000000 -0.700967 0.615534 -0.013861
54 C 4 Z 0.946926 -0.000000 -1.173997 0.262953 -1.757849
55 C 4 XX -0.160422 0.000000 0.270047 -0.127321 0.009197
56 C 4 YY -0.262602 -0.000000 0.321046 0.284758 0.968485
57 C 4 ZZ 0.423024 0.000000 -0.591093 -0.157437 -0.977682
58 C 4 XY 0.000000 0.348131 0.000000 -0.000000 0.000000
59 C 4 XZ 0.000000 0.590556 0.000000 -0.000000 0.000000
60 C 4 YZ -0.096780 -0.000000 -0.113889 0.891412 -0.114715
61 S 5 S -0.000000 0.000000 -0.084716 -0.000000 0.000000
62 S 5 S -0.000000 0.000000 -0.588515 -0.000000 0.000000
63 S 5 S 0.000000 0.000000 -1.232344 -0.000000 0.000000
64 S 5 S 0.000000 -0.000000 2.718464 -0.000000 -0.000000
65 S 5 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
66 S 5 Y 0.087516 -0.000000 -0.000000 0.026019 -0.017834
67 S 5 Z -0.000000 0.000000 0.003025 0.000000 0.000000
68 S 5 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
69 S 5 Y 0.531968 -0.000000 -0.000000 0.153488 -0.156711
70 S 5 Z -0.000000 0.000000 -0.017573 0.000000 0.000000
71 S 5 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
72 S 5 Y -0.801950 0.000000 -0.000000 1.513472 -0.457138
73 S 5 Z -0.000000 0.000000 -0.828798 0.000000 0.000000
74 S 5 XX -0.000000 0.000000 -0.357242 0.000000 0.000000
75 S 5 YY -0.000000 0.000000 0.353468 0.000000 -0.000000
76 S 5 ZZ 0.000000 -0.000000 0.003774 -0.000000 -0.000000
77 S 5 XY 0.000000 0.032296 0.000000 -0.000000 0.000000
78 S 5 XZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
79 S 5 YZ -0.077159 -0.000000 0.000000 -0.628857 0.322862
80 H 6 S -0.145849 0.000000 -0.543996 0.051164 0.592051
81 H 6 S -1.281675 0.000000 1.149684 -0.204763 -1.157054
82 H 6 X 0.000000 0.481586 -0.000000 -0.000000 0.000000
83 H 6 Y -0.490603 0.000000 0.519732 -0.044264 -0.490324
84 H 6 Z -0.276196 0.000000 -0.003618 0.017264 0.293921
85 H 7 S 0.145849 0.000000 -0.543996 -0.051164 -0.592051
86 H 7 S 1.281675 0.000000 1.149684 0.204763 1.157054
87 H 7 X -0.000000 -0.481586 -0.000000 0.000000 -0.000000
88 H 7 Y -0.490603 0.000000 -0.519732 -0.044264 -0.490324
89 H 7 Z 0.276196 0.000000 -0.003618 -0.017264 -0.293921
90 H 8 S 0.057393 -0.000000 0.436344 0.882594 -0.368644
91 H 8 S -0.510434 0.000000 -0.905998 -0.955635 0.920086
92 H 8 X -0.000000 -0.698445 -0.000000 0.000000 -0.000000
93 H 8 Y -0.252974 0.000000 -0.570604 -0.124334 0.537931
94 H 8 Z -0.035087 0.000000 0.136932 0.692140 0.018139
95 H 9 S -0.057393 -0.000000 0.436344 -0.882594 0.368644
96 H 9 S 0.510434 -0.000000 -0.905998 0.955635 -0.920086
97 H 9 X 0.000000 0.698445 0.000000 -0.000000 0.000000
98 H 9 Y -0.252974 -0.000000 0.570604 -0.124334 0.537931
99 H 9 Z 0.035087 0.000000 0.136932 -0.692140 -0.018139
86 87 88 89 90
0.0003 0.0003 0.0002 0.0002 0.0002
A A A A A
1 C 1 S -0.357390 0.261893 0.141505 -0.401429 -0.039445
2 C 1 S -1.252650 0.906866 0.525771 -1.446345 -0.234513
3 C 1 S 5.482469 -3.393507 -3.667499 6.672748 -3.983273
4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
5 C 1 Y 0.234542 -0.120676 0.332682 -0.125400 -0.293943
6 C 1 Z -0.071425 0.055275 0.481678 -0.220253 0.178599
7 C 1 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
8 C 1 Y -3.023740 3.523604 3.660784 -2.668224 1.150163
9 C 1 Z 0.715980 -1.662142 2.281444 -2.685156 1.932038
10 C 1 XX -0.317599 0.210098 0.019710 -0.334956 0.100247
11 C 1 YY 0.360190 -0.065417 0.276430 -0.007819 -0.165363
12 C 1 ZZ -0.042590 -0.144681 -0.296140 0.342775 0.065115
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 -0.099452 -0.044594 0.065250 0.059707 -0.216877
16 C 2 S 0.357390 0.261893 -0.141505 -0.401429 0.039445
17 C 2 S 1.252650 0.906866 -0.525771 -1.446345 0.234513
18 C 2 S -5.482469 -3.393507 3.667499 6.672748 3.983273
19 C 2 X -0.000000 0.000000 -0.000000 0.000000 0.000000
20 C 2 Y 0.234542 0.120676 0.332682 0.125400 -0.293943
21 C 2 Z 0.071425 0.055275 -0.481678 -0.220253 -0.178599
22 C 2 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
23 C 2 Y -3.023740 -3.523604 3.660784 2.668224 1.150163
24 C 2 Z -0.715980 -1.662142 -2.281444 -2.685156 -1.932038
25 C 2 XX 0.317599 0.210098 -0.019710 -0.334956 -0.100247
26 C 2 YY -0.360190 -0.065417 -0.276430 -0.007819 0.165363
27 C 2 ZZ 0.042590 -0.144681 0.296140 0.342775 -0.065115
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 -0.099452 0.044594 0.065250 -0.059707 -0.216877
31 C 3 S 0.020624 0.086946 -0.500491 0.414104 -0.451797
32 C 3 S -0.098926 0.359832 -1.701074 1.496539 -1.612798
33 C 3 S -4.370315 -1.234187 11.692289 -6.270120 8.495590
34 C 3 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
35 C 3 Y -0.060890 0.323080 -0.008741 -0.318427 -0.352990
36 C 3 Z 0.482779 0.087386 -0.132592 -0.254524 0.135441
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
38 C 3 Y 2.864223 -2.075415 -3.395033 -0.580549 -3.205202
39 C 3 Z -4.115211 1.297073 3.700796 -2.946491 4.538977
40 C 3 XX 0.236305 -0.014983 -0.537736 0.370029 -0.310114
41 C 3 YY -0.247924 -0.100104 0.285658 -0.079853 0.345482
42 C 3 ZZ 0.011618 0.115087 0.252078 -0.290175 -0.035368
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 0.612777 -0.008463 0.089386 -0.157790 0.243892
46 C 4 S -0.020624 0.086946 0.500491 0.414104 0.451797
47 C 4 S 0.098926 0.359832 1.701074 1.496539 1.612798
48 C 4 S 4.370315 -1.234187 -11.692289 -6.270120 -8.495590
49 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
50 C 4 Y -0.060890 -0.323080 -0.008741 0.318427 -0.352990
51 C 4 Z -0.482779 0.087386 0.132592 -0.254524 -0.135441
52 C 4 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
53 C 4 Y 2.864223 2.075415 -3.395033 0.580549 -3.205202
54 C 4 Z 4.115211 1.297073 -3.700796 -2.946491 -4.538977
55 C 4 XX -0.236305 -0.014983 0.537736 0.370029 0.310114
56 C 4 YY 0.247924 -0.100104 -0.285658 -0.079853 -0.345482
57 C 4 ZZ -0.011618 0.115087 -0.252078 -0.290175 0.035368
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 0.612777 0.008463 0.089386 0.157790 0.243892
61 S 5 S 0.000000 -0.197004 0.000000 0.047375 -0.000000
62 S 5 S 0.000000 -1.391259 0.000000 0.322079 -0.000000
63 S 5 S 0.000000 -3.038526 0.000000 0.634535 -0.000000
64 S 5 S -0.000000 9.121036 -0.000000 -2.649039 0.000000
65 S 5 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
66 S 5 Y -0.057222 -0.000000 0.101842 0.000000 0.067428
67 S 5 Z 0.000000 -0.075410 0.000000 0.070441 -0.000000
68 S 5 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
69 S 5 Y -0.294853 -0.000000 0.576147 0.000000 0.392398
70 S 5 Z 0.000000 -0.474491 0.000000 0.424541 -0.000000
71 S 5 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
72 S 5 Y -2.356929 -0.000000 -0.665561 -0.000000 -1.162642
73 S 5 Z 0.000000 -2.669681 0.000000 1.329629 -0.000000
74 S 5 XX 0.000000 -0.505015 0.000000 0.141050 -0.000000
75 S 5 YY -0.000000 0.313137 -0.000000 0.231215 0.000000
76 S 5 ZZ -0.000000 0.191878 0.000000 -0.372265 0.000000
77 S 5 XY 0.000000 -0.000000 0.000000 -0.000000 0.000000
78 S 5 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
79 S 5 YZ 0.785084 0.000000 -0.178651 -0.000000 0.116972
80 H 6 S -0.370624 -0.289730 -1.029755 -0.015269 0.327498
81 H 6 S 1.090163 -0.926699 -1.715072 1.385083 0.224683
82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 H 6 Y 0.184576 -0.169734 0.602876 -0.243452 -0.469846
84 H 6 Z -0.103662 0.503767 -0.061267 0.158737 -0.379415
85 H 7 S 0.370624 -0.289730 1.029755 -0.015269 -0.327498
86 H 7 S -1.090163 -0.926699 1.715072 1.385083 -0.224683
87 H 7 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
88 H 7 Y 0.184576 0.169734 0.602876 0.243452 -0.469846
89 H 7 Z 0.103662 0.503767 0.061267 0.158737 0.379415
90 H 8 S 0.083835 0.592248 -0.276657 0.266772 0.595168
91 H 8 S -1.999877 0.941007 1.046991 -0.908450 2.281218
92 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
93 H 8 Y 0.048419 0.073213 0.351980 0.311805 -0.160383
94 H 8 Z 0.506225 0.120009 -0.178967 0.147084 0.412049
95 H 9 S -0.083835 0.592248 0.276657 0.266772 -0.595168
96 H 9 S 1.999877 0.941007 -1.046991 -0.908450 -2.281218
97 H 9 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
98 H 9 Y 0.048419 -0.073213 0.351980 -0.311805 -0.160383
99 H 9 Z -0.506225 0.120009 0.178967 0.147084 -0.412049
91 92 93 94
0.0002 0.0001 0.0001 0.0001
A A A A
1 C 1 S 0.090805 -0.216207 0.295618 0.126939
2 C 1 S 0.321233 -0.645003 1.091907 0.339092
3 C 1 S -0.675452 4.808298 -5.972480 -3.886470
4 C 1 X 0.000000 0.000000 0.000000 -0.000000
5 C 1 Y 0.017977 0.451461 0.157437 -0.280666
6 C 1 Z -0.049265 0.069103 0.027975 0.040069
7 C 1 X -0.000000 -0.000000 -0.000000 0.000000
8 C 1 Y 0.704130 0.161505 -0.097388 0.018878
9 C 1 Z -0.406328 -0.198228 4.546291 0.998449
10 C 1 XX 0.083134 -0.456825 0.178716 0.362392
11 C 1 YY -0.052817 0.557595 0.134860 -0.469229
12 C 1 ZZ -0.030317 -0.100770 -0.313576 0.106836
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 0.114015 0.268570 -0.022263 -0.349898
16 C 2 S 0.090805 -0.216207 -0.295618 -0.126939
17 C 2 S 0.321233 -0.645003 -1.091907 -0.339092
18 C 2 S -0.675452 4.808298 5.972480 3.886470
19 C 2 X 0.000000 0.000000 -0.000000 -0.000000
20 C 2 Y -0.017977 -0.451461 0.157437 -0.280666
21 C 2 Z -0.049265 0.069103 -0.027975 -0.040069
22 C 2 X -0.000000 -0.000000 0.000000 0.000000
23 C 2 Y -0.704130 -0.161505 -0.097388 0.018878
24 C 2 Z -0.406328 -0.198228 -4.546291 -0.998449
25 C 2 XX 0.083134 -0.456825 -0.178716 -0.362392
26 C 2 YY -0.052817 0.557595 -0.134860 0.469229
27 C 2 ZZ -0.030317 -0.100770 0.313576 -0.106836
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 -0.114015 -0.268570 -0.022263 -0.349898
31 C 3 S 0.017035 0.090771 0.092228 -0.242248
32 C 3 S 0.161453 0.273033 0.349814 -0.690148
33 C 3 S 1.561931 -2.050741 -0.103279 6.054845
34 C 3 X -0.000000 -0.000000 -0.000000 0.000000
35 C 3 Y 0.313891 -0.174975 -0.020573 0.189791
36 C 3 Z -0.434750 0.025786 0.042093 -0.294319
37 C 3 X 0.000000 0.000000 0.000000 -0.000000
38 C 3 Y 0.388081 -0.460378 5.556341 -0.028542
39 C 3 Z -0.785567 -0.639841 4.706023 0.896374
40 C 3 XX -0.179133 0.236903 0.052392 -0.591572
41 C 3 YY -0.027614 0.025445 -0.085980 0.074957
42 C 3 ZZ 0.206747 -0.262348 0.033588 0.516615
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 -0.404971 0.084317 0.128349 -0.615272
46 C 4 S 0.017035 0.090771 -0.092228 0.242248
47 C 4 S 0.161453 0.273033 -0.349814 0.690148
48 C 4 S 1.561931 -2.050741 0.103279 -6.054845
49 C 4 X -0.000000 0.000000 0.000000 -0.000000
50 C 4 Y -0.313891 0.174975 -0.020573 0.189791
51 C 4 Z -0.434750 0.025786 -0.042093 0.294319
52 C 4 X 0.000000 -0.000000 -0.000000 0.000000
53 C 4 Y -0.388081 0.460378 5.556341 -0.028542
54 C 4 Z -0.785567 -0.639841 -4.706023 -0.896374
55 C 4 XX -0.179133 0.236903 -0.052392 0.591572
56 C 4 YY -0.027614 0.025445 0.085980 -0.074957
57 C 4 ZZ 0.206747 -0.262348 -0.033588 -0.516615
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 0.404971 -0.084317 0.128349 -0.615272
61 S 5 S -0.077623 0.056040 -0.000000 -0.000000
62 S 5 S -0.545402 0.391040 -0.000000 -0.000000
63 S 5 S -1.166096 0.803228 -0.000000 -0.000000
64 S 5 S 3.061810 -2.192216 0.000000 0.000000
65 S 5 X -0.000000 -0.000000 -0.000000 0.000000
66 S 5 Y 0.000000 0.000000 0.041568 0.027440
67 S 5 Z -0.016852 0.006542 -0.000000 0.000000
68 S 5 X -0.000000 -0.000000 0.000000 0.000000
69 S 5 Y 0.000000 0.000000 0.251703 0.146019
70 S 5 Z -0.140319 0.076032 -0.000000 0.000000
71 S 5 X 0.000000 0.000000 0.000000 -0.000000
72 S 5 Y -0.000000 -0.000000 -2.176197 -0.194007
73 S 5 Z -1.056886 0.916092 -0.000000 -0.000000
74 S 5 XX -0.230764 0.219570 0.000000 -0.000000
75 S 5 YY 0.029548 -0.059556 -0.000000 -0.000000
76 S 5 ZZ 0.201215 -0.160014 0.000000 0.000000
77 S 5 XY -0.000000 0.000000 0.000000 -0.000000
78 S 5 XZ 0.000000 -0.000000 -0.000000 0.000000
79 S 5 YZ 0.000000 0.000000 0.137898 -0.075027
80 H 6 S -0.015598 -1.236582 0.195643 1.007168
81 H 6 S -0.388728 -1.117384 -0.331888 0.542624
82 H 6 X 0.000000 0.000000 -0.000000 -0.000000
83 H 6 Y 0.090428 0.918285 0.204671 -0.621365
84 H 6 Z 0.100627 0.234944 -0.262162 -0.227688
85 H 7 S -0.015598 -1.236582 -0.195643 -1.007168
86 H 7 S -0.388728 -1.117384 0.331888 -0.542624
87 H 7 X 0.000000 -0.000000 -0.000000 0.000000
88 H 7 Y -0.090428 -0.918285 0.204671 -0.621365
89 H 7 Z 0.100627 0.234944 0.262162 0.227688
90 H 8 S -0.909597 0.501837 0.346021 -1.458567
91 H 8 S -1.361546 -0.064846 0.116131 -0.508191
92 H 8 X -0.000000 -0.000000 -0.000000 0.000000
93 H 8 Y 0.521305 -0.067167 -0.534766 0.508278
94 H 8 Z -0.768937 0.220628 -0.325261 -0.751697
95 H 9 S -0.909597 0.501837 -0.346021 1.458567
96 H 9 S -1.361546 -0.064846 -0.116131 0.508191
97 H 9 X -0.000000 0.000000 0.000000 -0.000000
98 H 9 Y -0.521305 0.067167 -0.534766 0.508278
99 H 9 Z -0.768937 0.220628 0.325261 0.751697
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 23.42 TOTAL CPU TIME = 65.0 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 98.62%
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
------------------ -------------------
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
------------------ -------------------
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
BEGINNING TRIPLES CORRECTION FOR STATE 0
MEMORY REQUIRED FOR XINTQUA= 11989944
MEMORY REQUIRED FOR XINTRIPL= 11832696
MEMORY REQUIRED FOR XINTRIH= 7454088
MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1
MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1
LAMBDA CORRECTION FOR ROOT NO. 0
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
GROUND STATE CCSD TOTAL ENERGY= -552.0154577610
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 -0.026191, TOTAL E= -552.0416483694
GROUND STATE CR-CC(2,3),B CORRECTION -0.024748, TOTAL E= -552.0402052897
GROUND STATE CR-CC(2,3),C CORRECTION -0.030431, TOTAL E= -552.0458891674
GROUND STATE CR-CC(2,3),D CORRECTION -0.030404, TOTAL E= -552.0458620548
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 -0.018493, TOTAL E= -552.0339509531
GROUND STATE CR-CCSD(T)IB CORRECTION -0.017427, TOTAL E= -552.0328845082
GROUND STATE CR-CCSD(T)IC CORRECTION -0.021621, TOTAL E= -552.0370784156
GROUND STATE CR-CCSD(T)ID CORRECTION -0.021600, TOTAL E= -552.0370581042
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019388, TOTAL E= -552.0348460665
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018320, TOTAL E= -552.0337778974
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022521, TOTAL E= -552.0379785782
GROUND STATE CR-CCSD(T)IID CORRECTION -0.022500, TOTAL E= -552.0379582335
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: -552.0154577610 CORR.E= -0.6944553182
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -552.0416483694 CORR.E= -0.7206459265
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -552.0458620548 CORR.E= -0.7248596119
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 56.82 TOTAL CPU TIME = 121.8 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.15%
--------------------------------------
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 2.00290 1.94908
2 C 1 S 1.46353 0.50754
3 C 1 S -0.29954 0.20764
4 C 1 X 1.07051 0.77069
5 C 1 Y 1.13635 0.81738
6 C 1 Z 1.09810 0.76754
7 C 1 X 0.00781 0.28270
8 C 1 Y -0.23304 0.24785
9 C 1 Z -0.18944 0.20314
10 C 1 XX 0.01906 0.08324
11 C 1 YY 0.01211 0.20857
12 C 1 ZZ 0.01107 0.18654
13 C 1 XY 0.02033 0.01524
14 C 1 XZ 0.02985 0.03924
15 C 1 YZ 0.00000 0.08418
16 C 2 S 2.00290 1.94908
17 C 2 S 1.46353 0.50754
18 C 2 S -0.29954 0.20764
19 C 2 X 1.07051 0.77069
20 C 2 Y 1.13635 0.81738
21 C 2 Z 1.09810 0.76754
22 C 2 X 0.00781 0.28270
23 C 2 Y -0.23304 0.24785
24 C 2 Z -0.18944 0.20314
25 C 2 XX 0.01906 0.08324
26 C 2 YY 0.01211 0.20857
27 C 2 ZZ 0.01107 0.18654
28 C 2 XY 0.02033 0.01524
29 C 2 XZ 0.02985 0.03924
30 C 2 YZ 0.00000 0.08418
31 C 3 S 2.00320 1.94312
32 C 3 S 1.44160 0.48398
33 C 3 S -0.34884 0.19190
34 C 3 X 1.03275 0.72268
35 C 3 Y 1.13560 0.78460
36 C 3 Z 1.15612 0.81444
37 C 3 X -0.02809 0.25383
38 C 3 Y -0.21444 0.19557
39 C 3 Z -0.27817 0.22160
40 C 3 XX 0.02207 0.07724
41 C 3 YY 0.01336 0.19248
42 C 3 ZZ 0.01637 0.20882
43 C 3 XY 0.01405 0.03151
44 C 3 XZ 0.03076 0.02498
45 C 3 YZ 0.00000 0.09228
46 C 4 S 2.00320 1.94312
47 C 4 S 1.44160 0.48398
48 C 4 S -0.34884 0.19190
49 C 4 X 1.03275 0.72268
50 C 4 Y 1.13560 0.78460
51 C 4 Z 1.15612 0.81444
52 C 4 X -0.02809 0.25383
53 C 4 Y -0.21444 0.19557
54 C 4 Z -0.27817 0.22160
55 C 4 XX 0.02207 0.07724
56 C 4 YY 0.01336 0.19248
57 C 4 ZZ 0.01637 0.20882
58 C 4 XY 0.01405 0.03151
59 C 4 XZ 0.03076 0.02498
60 C 4 YZ 0.00000 0.09228
61 S 5 S 2.00005 1.99790
62 S 5 S 2.00662 1.90667
63 S 5 S 1.84922 0.74725
64 S 5 S -0.09080 0.36312
65 S 5 X 1.99982 1.99343
66 S 5 Y 2.00033 1.99040
67 S 5 Z 2.00000 1.99053
68 S 5 X 1.66573 1.15368
69 S 5 Y 1.19040 0.70869
70 S 5 Z 1.46911 0.95928
71 S 5 X -0.03049 0.44326
72 S 5 Y -0.25317 0.20579
73 S 5 Z -0.16518 0.33818
74 S 5 XX 0.02703 0.20252
75 S 5 YY 0.02665 0.21324
76 S 5 ZZ 0.03862 0.21278
77 S 5 XY 0.02438 0.04361
78 S 5 XZ 0.07007 0.02337
79 S 5 YZ 0.00000 0.08214
80 H 6 S 1.25779 0.59275
81 H 6 S -0.33670 0.12392
82 H 6 X 0.00848 0.02143
83 H 6 Y 0.02030 0.04878
84 H 6 Z 0.00655 0.01690
85 H 7 S 1.25779 0.59275
86 H 7 S -0.33670 0.12392
87 H 7 X 0.00848 0.02143
88 H 7 Y 0.02030 0.04878
89 H 7 Z 0.00655 0.01690
90 H 8 S 1.26696 0.59155
91 H 8 S -0.31805 0.12546
92 H 8 X 0.00812 0.01944
93 H 8 Y 0.01036 0.02550
94 H 8 Z 0.01607 0.03674
95 H 9 S 1.26696 0.59155
96 H 9 S -0.31805 0.12546
97 H 9 X 0.00812 0.01944
98 H 9 Y 0.01036 0.02550
99 H 9 Z 0.01607 0.03674
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 5.1335373
2 -0.1158996 5.1335373
3 0.4790389 -0.0417907 4.8998336
4 -0.0417907 0.4790389 0.4196900 4.8998336
5 0.3434755 0.3434755 -0.1018948 -0.1018948 15.4013944
6 0.3834924 0.0025211 -0.0184592 0.0057870 -0.0345470
7 0.0025211 0.3834924 0.0057870 -0.0184592 -0.0345470
8 -0.0419829 0.0072074 0.3924865 -0.0383606 0.0064476
9 0.0072074 -0.0419829 -0.0383606 0.3924865 0.0064476
6 7 8 9
6 0.6241581
7 -0.0001025 0.6241581
8 -0.0062526 -0.0001719 0.6693478
9 -0.0001719 -0.0062526 -0.0052550 0.6693478
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.149599 -0.149599 6.370553 -0.370553
2 C 6.149599 -0.149599 6.370553 -0.370553
3 C 5.996331 0.003669 6.239044 -0.239044
4 C 5.996331 0.003669 6.239044 -0.239044
5 S 15.828357 0.171643 15.575844 0.424156
6 H 0.956425 0.043575 0.803788 0.196212
7 H 0.956425 0.043575 0.803788 0.196212
8 H 0.983466 0.016534 0.798693 0.201307
9 H 0.983466 0.016534 0.798693 0.201307
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.17 2.89 0.09 0.00 0.00 0.00 0.00 6.15
2 C 3.17 2.89 0.09 0.00 0.00 0.00 0.00 6.15
3 C 3.10 2.80 0.10 0.00 0.00 0.00 0.00 6.00
4 C 3.10 2.80 0.10 0.00 0.00 0.00 0.00 6.00
5 S 5.77 9.88 0.19 0.00 0.00 0.00 0.00 15.83
6 H 0.92 0.04 0.00 0.00 0.00 0.00 0.00 0.96
7 H 0.92 0.04 0.00 0.00 0.00 0.00 0.00 0.96
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
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.470 0.063 1 3 1.366 1.511 1 5 1.723 1.113
1 6 1.075 0.924 2 4 1.366 1.511 2 5 1.723 1.113
2 7 1.075 0.924 3 4 1.422 1.209 3 8 1.078 0.927
4 9 1.078 0.927
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.014 3.624 0.389
2 C 4.014 3.624 0.389
3 C 4.061 3.705 0.357
4 C 4.061 3.705 0.357
5 S 2.816 2.320 0.496
6 H 1.006 0.942 0.064
7 H 1.006 0.942 0.064
8 H 1.000 0.935 0.065
9 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 -0.427933 0.427933
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 121.9 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.15%
27277189 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:42:03 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 114.379 + 7.495 = 121.874
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-6.local were:
-rw-rw-r-- 1 scemama scemama 525046 Jul 26 16:42 /state/partition1/1174842/thiophene.dat
-rw-rw-r-- 1 scemama scemama 9428 Jul 26 16:40 /state/partition1/1174842/thiophene.F05
-rw-rw-r-- 1 scemama scemama 75606720 Jul 26 16:40 /state/partition1/1174842/thiophene.F08
-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:40 /state/partition1/1174842/thiophene.F09
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:42 /state/partition1/1174842/thiophene.F10
-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:40 /state/partition1/1174842/thiophene.F70
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:40 /state/partition1/1174842/thiophene.F71
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:40 /state/partition1/1174842/thiophene.F72
-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:41 /state/partition1/1174842/thiophene.F73
-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:41 /state/partition1/1174842/thiophene.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F75
-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:41 /state/partition1/1174842/thiophene.F76
-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:41 /state/partition1/1174842/thiophene.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F81
-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:40 /state/partition1/1174842/thiophene.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F84
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:40 /state/partition1/1174842/thiophene.F85
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:40 /state/partition1/1174842/thiophene.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F88
-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:40 /state/partition1/1174842/thiophene.F89
-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:40 /state/partition1/1174842/thiophene.F90
-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:40 /state/partition1/1174842/thiophene.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F94
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:41 /state/partition1/1174842/thiophene.F95
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:41 /state/partition1/1174842/thiophene.F96
-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:41 /state/partition1/1174842/thiophene.F97
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:41 /state/partition1/1174842/thiophene.F98
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:41 /state/partition1/1174842/thiophene.F99
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