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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-1-5.local
under operating system Linux at Mon Jul 26 16:34:34 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-5
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/partition1/1174834
GAMESS supplementary output files will be written to /state/partition1/1174834
Copying input file furan.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 furan
******************************************************
* 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 16:34:35 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> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753
INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753
INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985
INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985
INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994
INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302
INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302
INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421
INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
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 2.0636581062 -0.6005124568
C 6.0 0.0000000000 -2.0636581062 -0.6005124568
C 6.0 0.0000000000 1.3534856818 1.8633640267
C 6.0 0.0000000000 -1.3534856818 1.8633640267
O 8.0 0.0000000000 0.0000000000 -2.1394531636
H 1.0 0.0000000000 3.8633725901 -1.5376568459
H 1.0 0.0000000000 -3.8633725901 -1.5376568459
H 1.0 0.0000000000 2.5916877038 3.4716802596
H 1.0 0.0000000000 -2.5916877038 3.4716802596
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 O
1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 *
2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 *
3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 *
4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 *
5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000
6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 *
7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 *
8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120
9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120
6 H 7 H 8 H 9 H
1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944
2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 *
3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 *
4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 *
5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120
6 H 0.0000000 4.0888178 2.7349117 * 4.3237784
7 H 4.0888178 0.0000000 4.3237784 2.7349117 *
8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 *
9 H 4.3237784 2.7349117 * 2.7429243 * 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 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
C
7 S 23 6665.0000000 0.000691583963
7 S 24 1000.0000000 0.005325796153
7 S 25 228.0000000 0.027060721042
7 S 26 64.7100000 0.101656846141
7 S 27 21.0600000 0.274574823617
7 S 28 7.4950000 0.448294318924
7 S 29 2.7970000 0.284902610715
7 S 30 0.5215000 0.015194859206
8 S 31 6665.0000000 -0.000293269653
8 S 32 1000.0000000 -0.002318035474
8 S 33 228.0000000 -0.011499786039
8 S 34 64.7100000 -0.046826727010
8 S 35 21.0600000 -0.128466168750
8 S 36 7.4950000 -0.301266272463
8 S 37 2.7970000 -0.255630702330
8 S 38 0.5215000 1.093793361012
9 S 39 0.1596000 1.000000000000
10 P 40 9.4390000 0.056979251590
10 P 41 2.0020000 0.313207211501
10 P 42 0.5456000 0.760376741738
11 P 43 0.1517000 1.000000000000
12 D 44 0.5500000 1.000000000000
C
13 S 45 6665.0000000 0.000691583963
13 S 46 1000.0000000 0.005325796153
13 S 47 228.0000000 0.027060721042
13 S 48 64.7100000 0.101656846141
13 S 49 21.0600000 0.274574823617
13 S 50 7.4950000 0.448294318924
13 S 51 2.7970000 0.284902610715
13 S 52 0.5215000 0.015194859206
14 S 53 6665.0000000 -0.000293269653
14 S 54 1000.0000000 -0.002318035474
14 S 55 228.0000000 -0.011499786039
14 S 56 64.7100000 -0.046826727010
14 S 57 21.0600000 -0.128466168750
14 S 58 7.4950000 -0.301266272463
14 S 59 2.7970000 -0.255630702330
14 S 60 0.5215000 1.093793361012
15 S 61 0.1596000 1.000000000000
16 P 62 9.4390000 0.056979251590
16 P 63 2.0020000 0.313207211501
16 P 64 0.5456000 0.760376741738
17 P 65 0.1517000 1.000000000000
18 D 66 0.5500000 1.000000000000
C
19 S 67 6665.0000000 0.000691583963
19 S 68 1000.0000000 0.005325796153
19 S 69 228.0000000 0.027060721042
19 S 70 64.7100000 0.101656846141
19 S 71 21.0600000 0.274574823617
19 S 72 7.4950000 0.448294318924
19 S 73 2.7970000 0.284902610715
19 S 74 0.5215000 0.015194859206
20 S 75 6665.0000000 -0.000293269653
20 S 76 1000.0000000 -0.002318035474
20 S 77 228.0000000 -0.011499786039
20 S 78 64.7100000 -0.046826727010
20 S 79 21.0600000 -0.128466168750
20 S 80 7.4950000 -0.301266272463
20 S 81 2.7970000 -0.255630702330
20 S 82 0.5215000 1.093793361012
21 S 83 0.1596000 1.000000000000
22 P 84 9.4390000 0.056979251590
22 P 85 2.0020000 0.313207211501
22 P 86 0.5456000 0.760376741738
23 P 87 0.1517000 1.000000000000
24 D 88 0.5500000 1.000000000000
O
25 S 89 11720.0000000 0.000709645947
25 S 90 1759.0000000 0.005467272292
25 S 91 400.8000000 0.027823118610
25 S 92 113.7000000 0.104747739711
25 S 93 37.0300000 0.282920846357
25 S 94 13.2700000 0.448495238698
25 S 95 5.0250000 0.270816885213
25 S 96 1.0130000 0.015450291607
26 S 97 11720.0000000 -0.000314443412
26 S 98 1759.0000000 -0.002482137681
26 S 99 400.8000000 -0.012316355382
26 S 100 113.7000000 -0.050538917344
26 S 101 37.0300000 -0.139384903316
26 S 102 13.2700000 -0.325077494818
26 S 103 5.0250000 -0.229848307588
26 S 104 1.0130000 1.095379346788
27 S 105 0.3023000 1.000000000000
28 P 106 17.7000000 0.062679166282
28 P 107 3.8540000 0.333536565879
28 P 108 1.0460000 0.741239641640
29 P 109 0.2753000 1.000000000000
30 D 110 1.1850000 1.000000000000
H
31 S 111 13.0100000 0.033498726390
31 S 112 1.9620000 0.234800801174
31 S 113 0.4446000 0.813682957883
32 S 114 0.1220000 1.000000000000
33 P 115 0.7270000 1.000000000000
H
34 S 116 13.0100000 0.033498726390
34 S 117 1.9620000 0.234800801174
34 S 118 0.4446000 0.813682957883
35 S 119 0.1220000 1.000000000000
36 P 120 0.7270000 1.000000000000
H
37 S 121 13.0100000 0.033498726390
37 S 122 1.9620000 0.234800801174
37 S 123 0.4446000 0.813682957883
38 S 124 0.1220000 1.000000000000
39 P 125 0.7270000 1.000000000000
H
40 S 126 13.0100000 0.033498726390
40 S 127 1.9620000 0.234800801174
40 S 128 0.4446000 0.813682957883
41 S 129 0.1220000 1.000000000000
42 P 130 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 42
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95
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 = 36
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
TOTAL NUMBER OF ATOMS = 9
THE NUCLEAR REPULSION ENERGY IS 161.1082415055
$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 95 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 90
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 90
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
********************
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 25.00%
-------------
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 75675 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 95
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 90
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
6=A 7=A 8=A 9=A 10=A 11=A 12=A
13=A 14=A 15=A 16=A 17=A 18=A 19=A
20=A 21=A 22=A 23=A 24=A 25=A 26=A
27=A 28=A
...... 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 33.33%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1864
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2710
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3754
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7131
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12128
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7044
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 = 431
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11550
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8180
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6747
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7326
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12376
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4235
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 38
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2793
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9369
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4604
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9041
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14040
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5056
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6360
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =13554
II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 819
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 9244
II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =13262
II,JST,KST,LST = 37 1 1 1 NREC = 229 INTLOC = 8866
II,JST,KST,LST = 38 1 1 1 NREC = 240 INTLOC =12492
II,JST,KST,LST = 39 1 1 1 NREC = 253 INTLOC = 1496
II,JST,KST,LST = 40 1 1 1 NREC = 285 INTLOC = 7420
II,JST,KST,LST = 41 1 1 1 NREC = 298 INTLOC =10898
II,JST,KST,LST = 42 1 1 1 NREC = 313 INTLOC = 2966
SCHWARZ INEQUALITY TEST SKIPPED 8095 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5250405
351 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.48%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 161.1082415055
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 1296 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -227.9899140544 -227.9899140544 0.196775467 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -228.5839926937 -0.5940786392 0.148785726 0.068005695 0.000000000 0.000000000
3 2 0 -228.6269715772 -0.0429788835 0.052496817 0.031719680 0.000000000 0.000000000
4 3 0 -228.6425043183 -0.0155327411 0.010585412 0.004777095 0.000000000 0.000000000
5 4 0 -228.6431616969 -0.0006573786 0.003193178 0.003397246 0.000000000 0.000000000
6 5 0 -228.6432965722 -0.0001348752 0.002043577 0.000747848 0.000000000 0.000000000
7 6 0 -228.6433096784 -0.0000131062 0.001180346 0.000292438 0.000000000 0.000000000
8 7 0 -228.6433123386 -0.0000026602 0.000273965 0.000102719 0.000000000 0.000000000
9 8 0 -228.6433125572 -0.0000002186 0.000102108 0.000037626 0.000000000 0.000000000
10 9 0 -228.6433125802 -0.0000000231 0.000021467 0.000010751 0.000000000 0.000000000
11 10 0 -228.6433125825 -0.0000000023 0.000003283 0.000001748 0.000000000 0.000000000
12 11 0 -228.6433125825 -0.0000000001 0.000001148 0.000000423 0.000000000 0.000000000
13 12 0 -228.6433125825 -0.0000000000 0.000000155 0.000000063 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= 0.9 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -228.6433125825 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.6220 -11.2892 -11.2892 -11.2328 -11.2319
A A A A A
1 C 1 S 0.000150 -0.708499 0.708329 -0.009437 0.009417
2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265
3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073
6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.001583 -0.001378 -0.001558 -0.000879 0.000906
9 C 1 Z 0.000266 0.002491 0.000559 0.001262 -0.000786
10 C 1 XX -0.000104 0.000468 -0.000637 0.000194 -0.000285
11 C 1 YY 0.000051 -0.000298 0.000524 -0.000128 0.000279
12 C 1 ZZ 0.000052 -0.000170 0.000112 -0.000066 0.000006
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 -0.000343 0.000354 -0.000207 0.000259 -0.000335
16 C 2 S 0.000150 0.708499 0.708329 -0.009437 -0.009417
17 C 2 S 0.000283 0.002949 0.002678 -0.000360 -0.000265
18 C 2 S 0.002525 -0.006625 -0.002240 0.002451 0.002333
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000229 0.000533 0.000692 0.000032 -0.000073
21 C 2 Z -0.000207 -0.000636 -0.000704 -0.000101 0.000010
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.001583 -0.001378 0.001558 0.000879 0.000906
24 C 2 Z 0.000266 -0.002491 0.000559 0.001262 0.000786
25 C 2 XX -0.000104 -0.000468 -0.000637 0.000194 0.000285
26 C 2 YY 0.000051 0.000298 0.000524 -0.000128 -0.000279
27 C 2 ZZ 0.000052 0.000170 0.000112 -0.000066 -0.000006
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 0.000343 0.000354 0.000207 -0.000259 -0.000335
31 C 3 S -0.000030 -0.008823 0.008952 0.708469 -0.708780
32 C 3 S -0.000070 0.000361 -0.000042 0.003139 -0.003484
33 C 3 S -0.000988 -0.003355 -0.000447 -0.005506 0.008542
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000052 -0.000027 -0.000128 -0.000012 0.000050
36 C 3 Z 0.000191 -0.000044 0.000016 0.000013 0.000040
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000482 -0.000775 0.000512 -0.000086 -0.001972
39 C 3 Z 0.000906 0.002380 0.000434 0.001161 -0.001400
40 C 3 XX -0.000027 -0.000217 0.000268 -0.000213 0.000751
41 C 3 YY 0.000112 0.000071 0.000003 -0.000191 -0.000309
42 C 3 ZZ -0.000085 0.000146 -0.000271 0.000404 -0.000443
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 0.000013 0.000421 -0.000233 0.000213 -0.000757
46 C 4 S -0.000030 0.008823 0.008952 0.708469 0.708780
47 C 4 S -0.000070 -0.000361 -0.000042 0.003139 0.003484
48 C 4 S -0.000988 0.003355 -0.000447 -0.005506 -0.008542
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000052 -0.000027 0.000128 0.000012 0.000050
51 C 4 Z 0.000191 0.000044 0.000016 0.000013 -0.000040
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000482 -0.000775 -0.000512 0.000086 -0.001972
54 C 4 Z 0.000906 -0.002380 0.000434 0.001161 0.001400
55 C 4 XX -0.000027 0.000217 0.000268 -0.000213 -0.000751
56 C 4 YY 0.000112 -0.000071 0.000003 -0.000191 0.000309
57 C 4 ZZ -0.000085 -0.000146 -0.000271 0.000404 0.000443
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 -0.000013 0.000421 0.000233 -0.000213 -0.000757
61 O 5 S 1.001399 0.000000 0.000433 0.000066 0.000000
62 O 5 S 0.002086 0.000000 0.001195 0.000103 0.000000
63 O 5 S -0.006725 0.000000 -0.003080 -0.000685 0.000000
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 O 5 Y 0.000000 -0.000392 0.000000 0.000000 -0.000002
66 O 5 Z 0.001531 0.000000 0.000250 0.000048 0.000000
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 O 5 Y 0.000000 0.001378 0.000000 0.000000 0.000310
69 O 5 Z -0.001946 0.000000 -0.001915 -0.000357 0.000000
70 O 5 XX 0.000072 0.000000 0.000402 -0.000028 0.000000
71 O 5 YY -0.000071 0.000000 -0.000210 -0.000055 0.000000
72 O 5 ZZ -0.000001 0.000000 -0.000192 0.000083 0.000000
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 O 5 YZ 0.000000 0.000258 0.000000 0.000000 -0.000021
76 H 6 S -0.000205 0.000661 -0.000311 0.000213 -0.000262
77 H 6 S 0.000335 -0.000042 0.001447 0.000451 -0.000284
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000229 -0.000437 0.000421 -0.000150 0.000155
80 H 6 Z 0.000048 -0.000025 -0.000102 0.000030 -0.000073
81 H 7 S -0.000205 -0.000661 -0.000311 0.000213 0.000262
82 H 7 S 0.000335 0.000042 0.001447 0.000451 0.000284
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y -0.000229 -0.000437 -0.000421 0.000150 0.000155
85 H 7 Z 0.000048 0.000025 -0.000102 0.000030 0.000073
86 H 8 S -0.000109 -0.000256 0.000161 -0.000457 0.000834
87 H 8 S -0.000343 -0.000350 -0.000111 0.000725 -0.000271
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.000011 0.000152 -0.000125 0.000297 -0.000356
90 H 8 Z 0.000010 0.000109 -0.000170 0.000224 -0.000555
91 H 9 S -0.000109 0.000256 0.000161 -0.000457 -0.000834
92 H 9 S -0.000343 0.000350 -0.000111 0.000725 0.000271
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000011 0.000152 0.000125 -0.000297 -0.000356
95 H 9 Z 0.000010 -0.000109 -0.000170 0.000224 0.000555
6 7 8 9 10
-1.4574 -1.0835 -1.0036 -0.8051 -0.7793
A A A A A
1 C 1 S -0.011653 -0.003938 0.015731 -0.002188 -0.006433
2 C 1 S 0.131557 0.113113 -0.264240 0.045968 0.206873
3 C 1 S 0.027048 0.049206 -0.201418 0.061681 0.162448
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.093756 -0.009554 0.023089 -0.034165 0.110340
6 C 1 Z -0.043624 0.135906 -0.011263 -0.231033 0.016491
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.004239 0.017075 0.038691 -0.025497 0.033490
9 C 1 Z -0.011582 0.023018 -0.042703 -0.031029 0.015898
10 C 1 XX -0.011828 -0.004595 0.012292 -0.006328 -0.002321
11 C 1 YY 0.014477 -0.004348 0.001430 0.012590 0.002352
12 C 1 ZZ -0.002649 0.008943 -0.013722 -0.006262 -0.000032
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 0.022779 -0.022164 -0.009670 0.022886 -0.009818
16 C 2 S -0.011653 -0.003938 -0.015731 0.002188 -0.006433
17 C 2 S 0.131557 0.113113 0.264240 -0.045968 0.206873
18 C 2 S 0.027048 0.049206 0.201418 -0.061681 0.162448
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.093756 0.009554 0.023089 -0.034165 -0.110340
21 C 2 Z -0.043624 0.135906 0.011263 0.231033 0.016491
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.004239 -0.017075 0.038691 -0.025497 -0.033490
24 C 2 Z -0.011582 0.023018 0.042703 0.031029 0.015898
25 C 2 XX -0.011828 -0.004595 -0.012292 0.006328 -0.002321
26 C 2 YY 0.014477 -0.004348 -0.001430 -0.012590 0.002352
27 C 2 ZZ -0.002649 0.008943 0.013722 0.006262 -0.000032
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 -0.022779 0.022164 -0.009670 0.022886 0.009818
31 C 3 S -0.002109 -0.020818 0.009664 0.013086 0.005945
32 C 3 S 0.049239 0.259113 -0.135452 -0.186325 -0.108849
33 C 3 S 0.031847 0.166906 -0.053963 -0.196491 -0.101393
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.010956 -0.067046 -0.071521 -0.115954 0.125049
36 C 3 Z -0.035427 -0.058212 0.079282 0.003531 -0.163170
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.004867 -0.024600 -0.008651 -0.026149 0.043263
39 C 3 Z -0.015260 -0.022417 0.009265 0.034112 -0.041928
40 C 3 XX -0.003483 -0.013216 0.003105 0.002692 0.004042
41 C 3 YY -0.002781 0.013494 0.014153 0.005467 -0.015564
42 C 3 ZZ 0.006264 -0.000278 -0.017258 -0.008158 0.011522
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 -0.000479 -0.002863 0.007290 0.004065 -0.005490
46 C 4 S -0.002109 -0.020818 -0.009664 -0.013086 0.005945
47 C 4 S 0.049239 0.259113 0.135452 0.186325 -0.108849
48 C 4 S 0.031847 0.166906 0.053963 0.196491 -0.101393
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.010956 0.067046 -0.071521 -0.115954 -0.125049
51 C 4 Z -0.035427 -0.058212 -0.079282 -0.003531 -0.163170
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.004867 0.024600 -0.008651 -0.026149 -0.043263
54 C 4 Z -0.015260 -0.022417 -0.009265 -0.034112 -0.041928
55 C 4 XX -0.003483 -0.013216 -0.003105 -0.002692 0.004042
56 C 4 YY -0.002781 0.013494 -0.014153 -0.005467 -0.015564
57 C 4 ZZ 0.006264 -0.000278 0.017258 0.008158 0.011522
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 0.000479 0.002863 0.007290 0.004065 0.005490
61 O 5 S -0.010586 -0.000639 0.000000 0.000000 -0.002363
62 O 5 S 0.402851 -0.168754 0.000000 0.000000 -0.129270
63 O 5 S 0.417508 -0.185087 0.000000 0.000000 -0.174843
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 O 5 Y 0.000000 0.000000 -0.228270 0.299212 0.000000
66 O 5 Z 0.095052 0.059590 0.000000 0.000000 0.102135
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 O 5 Y 0.000000 0.000000 -0.113217 0.162486 0.000000
69 O 5 Z 0.045341 0.035230 0.000000 0.000000 0.073147
70 O 5 XX -0.010336 -0.001852 0.000000 0.000000 -0.004652
71 O 5 YY 0.006049 -0.003527 0.000000 0.000000 0.002861
72 O 5 ZZ 0.004287 0.005379 0.000000 0.000000 0.001790
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 O 5 YZ 0.000000 0.000000 -0.019399 0.014939 0.000000
76 H 6 S 0.025002 0.014142 -0.124541 0.079288 0.190908
77 H 6 S -0.004844 -0.007416 -0.030300 0.027145 0.036960
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y -0.008055 -0.000081 0.015253 -0.009224 -0.016602
80 H 6 Z -0.000247 0.003125 -0.007578 -0.000741 0.009598
81 H 7 S 0.025002 0.014142 0.124541 -0.079288 0.190908
82 H 7 S -0.004844 -0.007416 0.030300 -0.027145 0.036960
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.008055 0.000081 0.015253 -0.009224 0.016602
85 H 7 Z -0.000247 0.003125 0.007578 0.000741 0.009598
86 H 8 S 0.005372 0.081017 -0.059002 -0.162635 -0.105147
87 H 8 S 0.003644 0.008244 -0.007014 -0.038928 -0.025249
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.000143 -0.009072 0.002208 0.010277 0.009377
90 H 8 Z -0.001333 -0.009360 0.009195 0.015350 0.006228
91 H 9 S 0.005372 0.081017 0.059002 0.162635 -0.105147
92 H 9 S 0.003644 0.008244 0.007014 0.038928 -0.025249
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000143 0.009072 0.002208 0.010277 -0.009377
95 H 9 Z -0.001333 -0.009360 -0.009195 -0.015350 0.006228
11 12 13 14 15
-0.7372 -0.6283 -0.6064 -0.5742 -0.5622
A A A A A
1 C 1 S 0.004229 0.000000 0.004799 0.002537 0.000297
2 C 1 S -0.018058 0.000000 -0.049840 0.077806 0.019255
3 C 1 S -0.056299 0.000000 -0.077826 0.093491 0.016704
4 C 1 X 0.000000 0.195559 0.000000 0.000000 0.000000
5 C 1 Y -0.205062 0.000000 -0.277959 -0.145747 -0.091216
6 C 1 Z 0.081074 0.000000 -0.043510 0.218636 -0.055486
7 C 1 X 0.000000 0.100620 0.000000 0.000000 0.000000
8 C 1 Y -0.043666 0.000000 -0.091098 -0.066469 -0.014192
9 C 1 Z 0.025453 0.000000 -0.022695 0.080597 0.019599
10 C 1 XX -0.006924 0.000000 -0.006692 0.001224 -0.004638
11 C 1 YY 0.021082 0.000000 -0.006501 -0.007146 0.017040
12 C 1 ZZ -0.014158 0.000000 0.013193 0.005922 -0.012401
13 C 1 XY 0.000000 -0.028099 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.007384 0.000000 0.000000 0.000000
15 C 1 YZ -0.000196 0.000000 0.040822 -0.006488 0.025974
16 C 2 S 0.004229 0.000000 -0.004799 -0.002537 0.000297
17 C 2 S -0.018058 0.000000 0.049840 -0.077806 0.019255
18 C 2 S -0.056299 0.000000 0.077826 -0.093491 0.016704
19 C 2 X 0.000000 0.195559 0.000000 0.000000 0.000000
20 C 2 Y 0.205062 0.000000 -0.277959 -0.145747 0.091216
21 C 2 Z 0.081074 0.000000 0.043510 -0.218636 -0.055486
22 C 2 X 0.000000 0.100620 0.000000 0.000000 0.000000
23 C 2 Y 0.043666 0.000000 -0.091098 -0.066469 0.014192
24 C 2 Z 0.025453 0.000000 0.022695 -0.080597 0.019599
25 C 2 XX -0.006924 0.000000 0.006692 -0.001224 -0.004638
26 C 2 YY 0.021082 0.000000 0.006501 0.007146 0.017040
27 C 2 ZZ -0.014158 0.000000 -0.013193 -0.005922 -0.012401
28 C 2 XY 0.000000 0.028099 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.007384 0.000000 0.000000 0.000000
30 C 2 YZ 0.000196 0.000000 0.040822 -0.006488 -0.025974
31 C 3 S 0.006614 0.000000 -0.002591 0.004035 0.000004
32 C 3 S -0.046022 0.000000 0.069667 -0.000459 -0.044305
33 C 3 S -0.057357 0.000000 0.108011 -0.046418 -0.066349
34 C 3 X 0.000000 0.110529 0.000000 0.000000 0.000000
35 C 3 Y -0.088315 0.000000 0.028805 -0.042891 0.259085
36 C 3 Z -0.163845 0.000000 0.070282 -0.288845 0.137538
37 C 3 X 0.000000 0.051614 0.000000 0.000000 0.000000
38 C 3 Y -0.028097 0.000000 -0.005531 -0.011042 0.085669
39 C 3 Z -0.052809 0.000000 0.010997 -0.083076 0.057849
40 C 3 XX -0.000561 0.000000 0.000156 0.001385 0.003437
41 C 3 YY -0.003400 0.000000 -0.009698 -0.011016 -0.015318
42 C 3 ZZ 0.003961 0.000000 0.009542 0.009631 0.011882
43 C 3 XY 0.000000 -0.003344 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 -0.012543 0.000000 0.000000 0.000000
45 C 3 YZ 0.005677 0.000000 0.022254 -0.026493 0.002601
46 C 4 S 0.006614 0.000000 0.002591 -0.004035 0.000004
47 C 4 S -0.046022 0.000000 -0.069667 0.000459 -0.044305
48 C 4 S -0.057357 0.000000 -0.108011 0.046418 -0.066349
49 C 4 X 0.000000 0.110529 0.000000 0.000000 0.000000
50 C 4 Y 0.088315 0.000000 0.028805 -0.042891 -0.259085
51 C 4 Z -0.163845 0.000000 -0.070282 0.288845 0.137538
52 C 4 X 0.000000 0.051614 0.000000 0.000000 0.000000
53 C 4 Y 0.028097 0.000000 -0.005531 -0.011042 -0.085669
54 C 4 Z -0.052809 0.000000 -0.010997 0.083076 0.057849
55 C 4 XX -0.000561 0.000000 -0.000156 -0.001385 0.003437
56 C 4 YY -0.003400 0.000000 0.009698 0.011016 -0.015318
57 C 4 ZZ 0.003961 0.000000 -0.009542 -0.009631 0.011882
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82 H 7 S -0.045943 0.000000 0.082638 0.047978 -0.025355
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84 H 7 Y -0.013895 0.000000 0.011129 0.009538 0.001237
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87 H 8 S -0.037039 0.000000 0.051837 -0.099844 0.085917
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89 H 8 Y 0.009352 0.000000 -0.003339 0.012817 -0.005665
90 H 8 Z 0.011661 0.000000 -0.005806 0.007317 -0.014159
91 H 9 S -0.162717 0.000000 -0.116395 0.234605 0.212483
92 H 9 S -0.037039 0.000000 -0.051837 0.099844 0.085917
93 H 9 X 0.000000 0.003854 0.000000 0.000000 0.000000
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16 17 18 19 20
-0.5366 -0.3944 -0.3173 0.1616 0.2028
A A A A A
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2 C 1 S 0.014794 0.000000 0.000000 0.000000 -0.044048
3 C 1 S 0.003778 0.000000 0.000000 0.000000 -0.779370
4 C 1 X 0.000000 -0.113068 -0.351053 0.318471 0.000000
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7 C 1 X 0.000000 -0.058741 -0.289962 0.553816 0.000000
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9 C 1 Z -0.068410 0.000000 0.000000 0.000000 0.207662
10 C 1 XX -0.002831 0.000000 0.000000 0.000000 0.004115
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13 C 1 XY 0.000000 -0.005910 0.008345 0.017177 0.000000
14 C 1 XZ 0.000000 -0.035003 -0.014123 0.000742 0.000000
15 C 1 YZ -0.006862 0.000000 0.000000 0.000000 -0.000474
16 C 2 S 0.000328 0.000000 0.000000 0.000000 0.021817
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19 C 2 X 0.000000 -0.113068 0.351053 0.318471 0.000000
20 C 2 Y -0.039354 0.000000 0.000000 0.000000 0.103736
21 C 2 Z -0.251400 0.000000 0.000000 0.000000 0.046408
22 C 2 X 0.000000 -0.058741 0.289962 0.553816 0.000000
23 C 2 Y -0.052497 0.000000 0.000000 0.000000 0.315438
24 C 2 Z -0.068410 0.000000 0.000000 0.000000 0.207662
25 C 2 XX -0.002831 0.000000 0.000000 0.000000 0.004115
26 C 2 YY 0.024880 0.000000 0.000000 0.000000 0.001054
27 C 2 ZZ -0.022049 0.000000 0.000000 0.000000 -0.005169
28 C 2 XY 0.000000 0.005910 0.008345 -0.017177 0.000000
29 C 2 XZ 0.000000 -0.035003 0.014123 0.000742 0.000000
30 C 2 YZ 0.006862 0.000000 0.000000 0.000000 0.000474
31 C 3 S 0.002545 0.000000 0.000000 0.000000 0.023885
32 C 3 S -0.003905 0.000000 0.000000 0.000000 -0.029829
33 C 3 S -0.013406 0.000000 0.000000 0.000000 -0.843191
34 C 3 X 0.000000 -0.319123 -0.226508 -0.175406 0.000000
35 C 3 Y -0.276885 0.000000 0.000000 0.000000 -0.071532
36 C 3 Z 0.159547 0.000000 0.000000 0.000000 -0.116225
37 C 3 X 0.000000 -0.234143 -0.197836 -0.343212 0.000000
38 C 3 Y -0.134206 0.000000 0.000000 0.000000 -0.271517
39 C 3 Z 0.056393 0.000000 0.000000 0.000000 -0.377551
40 C 3 XX -0.000431 0.000000 0.000000 0.000000 0.003409
41 C 3 YY 0.017373 0.000000 0.000000 0.000000 -0.002853
42 C 3 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556
43 C 3 XY 0.000000 0.016552 -0.019806 0.024765 0.000000
44 C 3 XZ 0.000000 0.014504 0.025035 -0.026872 0.000000
45 C 3 YZ -0.002888 0.000000 0.000000 0.000000 0.003185
46 C 4 S 0.002545 0.000000 0.000000 0.000000 0.023885
47 C 4 S -0.003905 0.000000 0.000000 0.000000 -0.029829
48 C 4 S -0.013406 0.000000 0.000000 0.000000 -0.843191
49 C 4 X 0.000000 -0.319123 0.226508 -0.175406 0.000000
50 C 4 Y 0.276885 0.000000 0.000000 0.000000 0.071532
51 C 4 Z 0.159547 0.000000 0.000000 0.000000 -0.116225
52 C 4 X 0.000000 -0.234143 0.197836 -0.343212 0.000000
53 C 4 Y 0.134206 0.000000 0.000000 0.000000 0.271517
54 C 4 Z 0.056393 0.000000 0.000000 0.000000 -0.377551
55 C 4 XX -0.000431 0.000000 0.000000 0.000000 0.003409
56 C 4 YY 0.017373 0.000000 0.000000 0.000000 -0.002853
57 C 4 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556
58 C 4 XY 0.000000 -0.016552 -0.019806 -0.024765 0.000000
59 C 4 XZ 0.000000 0.014504 -0.025035 -0.026872 0.000000
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61 O 5 S -0.002721 0.000000 0.000000 0.000000 -0.001290
62 O 5 S -0.086590 0.000000 0.000000 0.000000 -0.011959
63 O 5 S -0.127351 0.000000 0.000000 0.000000 -0.016841
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73 O 5 XY 0.000000 0.000000 -0.017755 0.000000 0.000000
74 O 5 XZ 0.000000 0.005846 0.000000 0.003804 0.000000
75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S 0.155241 0.000000 0.000000 0.000000 0.012921
77 H 6 S 0.050367 0.000000 0.000000 0.000000 1.001549
78 H 6 X 0.000000 -0.005297 -0.013688 0.021334 0.000000
79 H 6 Y -0.009943 0.000000 0.000000 0.000000 -0.011267
80 H 6 Z -0.001824 0.000000 0.000000 0.000000 0.003331
81 H 7 S 0.155241 0.000000 0.000000 0.000000 0.012921
82 H 7 S 0.050367 0.000000 0.000000 0.000000 1.001549
83 H 7 X 0.000000 -0.005297 0.013688 0.021334 0.000000
84 H 7 Y 0.009943 0.000000 0.000000 0.000000 0.011267
85 H 7 Z -0.001824 0.000000 0.000000 0.000000 0.003331
86 H 8 S -0.041692 0.000000 0.000000 0.000000 0.016660
87 H 8 S -0.011477 0.000000 0.000000 0.000000 1.124846
88 H 8 X 0.000000 -0.012608 -0.008668 -0.011456 0.000000
89 H 8 Y -0.004807 0.000000 0.000000 0.000000 -0.007388
90 H 8 Z 0.007123 0.000000 0.000000 0.000000 -0.011997
91 H 9 S -0.041692 0.000000 0.000000 0.000000 0.016660
92 H 9 S -0.011477 0.000000 0.000000 0.000000 1.124846
93 H 9 X 0.000000 -0.012608 0.008668 -0.011456 0.000000
94 H 9 Y 0.004807 0.000000 0.000000 0.000000 0.007388
95 H 9 Z 0.007123 0.000000 0.000000 0.000000 -0.011997
21 22 23 24 25
0.2260 0.2331 0.2347 0.2409 0.3380
A A A A A
1 C 1 S -0.009080 0.022461 0.000000 -0.013955 0.003370
2 C 1 S 0.070411 -0.071901 0.000000 -0.076991 -0.046377
3 C 1 S 0.786520 -0.741198 0.000000 0.649186 0.188070
4 C 1 X 0.000000 0.000000 -0.218691 0.000000 0.000000
5 C 1 Y 0.145233 -0.064679 0.000000 -0.026021 0.151249
6 C 1 Z -0.072768 0.054838 0.000000 0.006120 0.144658
7 C 1 X 0.000000 0.000000 -0.536136 0.000000 0.000000
8 C 1 Y 0.995582 -0.681739 0.000000 -0.924375 0.564600
9 C 1 Z -0.529091 0.396246 0.000000 0.383654 1.016140
10 C 1 XX 0.000645 -0.001467 0.000000 -0.019399 -0.013660
11 C 1 YY 0.007620 0.001776 0.000000 -0.001021 0.012157
12 C 1 ZZ -0.008265 -0.000309 0.000000 0.020420 0.001503
13 C 1 XY 0.000000 0.000000 0.001401 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.035477 0.000000 0.000000
15 C 1 YZ -0.009636 0.017149 0.000000 -0.004926 -0.004724
16 C 2 S 0.009080 0.022461 0.000000 0.013955 0.003370
17 C 2 S -0.070411 -0.071901 0.000000 0.076991 -0.046377
18 C 2 S -0.786520 -0.741198 0.000000 -0.649186 0.188070
19 C 2 X 0.000000 0.000000 0.218691 0.000000 0.000000
20 C 2 Y 0.145233 0.064679 0.000000 -0.026021 -0.151249
21 C 2 Z 0.072768 0.054838 0.000000 -0.006120 0.144658
22 C 2 X 0.000000 0.000000 0.536136 0.000000 0.000000
23 C 2 Y 0.995582 0.681739 0.000000 -0.924375 -0.564600
24 C 2 Z 0.529091 0.396246 0.000000 -0.383654 1.016140
25 C 2 XX -0.000645 -0.001467 0.000000 0.019399 -0.013660
26 C 2 YY -0.007620 0.001776 0.000000 0.001021 0.012157
27 C 2 ZZ 0.008265 -0.000309 0.000000 -0.020420 0.001503
28 C 2 XY 0.000000 0.000000 0.001401 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.035477 0.000000 0.000000
30 C 2 YZ -0.009636 -0.017149 0.000000 -0.004926 0.004724
31 C 3 S -0.019484 -0.010279 0.000000 0.006723 0.022432
32 C 3 S -0.013845 0.055991 0.000000 0.143038 0.024513
33 C 3 S 0.936728 0.614017 0.000000 -0.338473 -0.930637
34 C 3 X 0.000000 0.000000 0.316366 0.000000 0.000000
35 C 3 Y 0.032664 0.068463 0.000000 0.042343 -0.083395
36 C 3 Z 0.071340 0.067603 0.000000 0.089249 0.044620
37 C 3 X 0.000000 0.000000 0.810515 0.000000 0.000000
38 C 3 Y -0.116078 0.528527 0.000000 1.044999 -0.405647
39 C 3 Z 0.163152 0.531082 0.000000 1.519455 0.241282
40 C 3 XX -0.009737 -0.003512 0.000000 0.018575 0.004740
41 C 3 YY 0.008465 0.005535 0.000000 -0.015790 0.019834
42 C 3 ZZ 0.001272 -0.002024 0.000000 -0.002784 -0.024575
43 C 3 XY 0.000000 0.000000 0.016748 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.008864 0.000000 0.000000
45 C 3 YZ 0.007577 0.009032 0.000000 0.010089 -0.029044
46 C 4 S 0.019484 -0.010279 0.000000 -0.006723 0.022432
47 C 4 S 0.013845 0.055991 0.000000 -0.143038 0.024513
48 C 4 S -0.936728 0.614017 0.000000 0.338473 -0.930637
49 C 4 X 0.000000 0.000000 -0.316366 0.000000 0.000000
50 C 4 Y 0.032664 -0.068463 0.000000 0.042343 0.083395
51 C 4 Z -0.071340 0.067603 0.000000 -0.089249 0.044620
52 C 4 X 0.000000 0.000000 -0.810515 0.000000 0.000000
53 C 4 Y -0.116078 -0.528527 0.000000 1.044999 0.405647
54 C 4 Z -0.163152 0.531082 0.000000 -1.519455 0.241282
55 C 4 XX 0.009737 -0.003512 0.000000 -0.018575 0.004740
56 C 4 YY -0.008465 0.005535 0.000000 0.015790 0.019834
57 C 4 ZZ -0.001272 -0.002024 0.000000 0.002784 -0.024575
58 C 4 XY 0.000000 0.000000 0.016748 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 -0.008864 0.000000 0.000000
60 C 4 YZ 0.007577 -0.009032 0.000000 0.010089 0.029044
61 O 5 S 0.000000 0.008193 0.000000 0.000000 -0.050974
62 O 5 S 0.000000 0.054443 0.000000 0.000000 0.129444
63 O 5 S 0.000000 -0.009659 0.000000 0.000000 1.447205
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 O 5 Y -0.033676 0.000000 0.000000 0.014074 0.000000
66 O 5 Z 0.000000 0.085540 0.000000 0.000000 0.108583
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 O 5 Y -0.070691 0.000000 0.000000 -0.133288 0.000000
69 O 5 Z 0.000000 0.025295 0.000000 0.000000 0.280776
70 O 5 XX 0.000000 0.002156 0.000000 0.000000 -0.002867
71 O 5 YY 0.000000 -0.007569 0.000000 0.000000 -0.004743
72 O 5 ZZ 0.000000 0.005413 0.000000 0.000000 0.007610
73 O 5 XY 0.000000 0.000000 -0.019366 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 O 5 YZ 0.001147 0.000000 0.000000 -0.008268 0.000000
76 H 6 S 0.003526 0.026587 0.000000 0.034475 0.042627
77 H 6 S -1.748493 1.370294 0.000000 0.857836 -0.016785
78 H 6 X 0.000000 0.000000 -0.016845 0.000000 0.000000
79 H 6 Y 0.018918 -0.012705 0.000000 0.002844 0.016974
80 H 6 Z -0.009350 0.008522 0.000000 -0.002431 0.018351
81 H 7 S -0.003526 0.026587 0.000000 -0.034475 0.042627
82 H 7 S 1.748493 1.370294 0.000000 -0.857836 -0.016785
83 H 7 X 0.000000 0.000000 0.016845 0.000000 0.000000
84 H 7 Y 0.018918 0.012705 0.000000 0.002844 -0.016974
85 H 7 Z 0.009350 0.008522 0.000000 0.002431 0.018351
86 H 8 S 0.012955 -0.002338 0.000000 -0.025680 -0.123226
87 H 8 S -0.524234 -1.223859 0.000000 -2.014600 0.209216
88 H 8 X 0.000000 0.000000 0.022201 0.000000 0.000000
89 H 8 Y 0.010172 0.012709 0.000000 0.003643 -0.008418
90 H 8 Z 0.010304 0.010445 0.000000 0.009397 -0.015315
91 H 9 S -0.012955 -0.002338 0.000000 0.025680 -0.123226
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93 H 9 X 0.000000 0.000000 -0.022201 0.000000 0.000000
94 H 9 Y 0.010172 -0.012709 0.000000 0.003643 0.008418
95 H 9 Z -0.010304 0.010445 0.000000 -0.009397 -0.015315
26 27 28 29 30
0.3671 0.4401 0.5035 0.5797 0.6028
A A A A A
1 C 1 S -0.000691 -0.066679 -0.020571 -0.118092 0.086475
2 C 1 S -0.091973 -0.003851 0.075549 -0.225683 -0.015376
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5 C 1 Y 0.133602 -0.033515 -0.101186 0.075767 0.110456
6 C 1 Z 0.023273 0.168666 -0.026852 -0.205755 0.163098
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.243744 -1.096486 -0.392436 -0.168976 2.212600
9 C 1 Z 0.538385 1.330123 2.895742 -0.120060 -0.439357
10 C 1 XX -0.001490 -0.008079 -0.009061 0.101077 -0.041199
11 C 1 YY -0.007323 -0.015506 0.006028 -0.082721 0.016684
12 C 1 ZZ 0.008813 0.023585 0.003033 -0.018356 0.024516
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 0.027655 0.034783 -0.053666 0.121875 -0.013381
16 C 2 S 0.000691 -0.066679 0.020571 -0.118092 -0.086475
17 C 2 S 0.091973 -0.003851 -0.075549 -0.225683 0.015376
18 C 2 S 0.429444 2.346252 -2.710763 -0.062490 2.629586
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.133602 0.033515 -0.101186 -0.075767 0.110456
21 C 2 Z -0.023273 0.168666 0.026852 -0.205755 -0.163098
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.243744 1.096486 -0.392436 0.168976 2.212600
24 C 2 Z -0.538385 1.330123 -2.895742 -0.120060 0.439357
25 C 2 XX 0.001490 -0.008079 0.009061 0.101077 0.041199
26 C 2 YY 0.007323 -0.015506 -0.006028 -0.082721 -0.016684
27 C 2 ZZ -0.008813 0.023585 -0.003033 -0.018356 -0.024516
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.043797 0.024976 0.055027 -0.114993 -0.051356
32 C 3 S -0.021174 -0.069314 0.040879 -0.223752 0.104151
33 C 3 S -1.963196 -2.029118 -2.680055 0.474548 4.346147
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.169056 0.107504 -0.143675 -0.080242 -0.018084
36 C 3 Z 0.012537 0.052558 0.131399 0.205860 -0.073447
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 1.699010 -0.366503 -1.010718 0.314502 -2.869408
39 C 3 Z 0.188782 1.753067 2.810632 -0.425558 -1.593245
40 C 3 XX 0.022296 0.049447 0.038273 0.084347 -0.031287
41 C 3 YY -0.000635 -0.030106 -0.009463 -0.010808 0.039949
42 C 3 ZZ -0.021660 -0.019341 -0.028810 -0.073539 -0.008662
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.015050 -0.034072 0.022168 -0.115167 -0.025332
46 C 4 S -0.043797 0.024976 -0.055027 -0.114993 0.051356
47 C 4 S 0.021174 -0.069314 -0.040879 -0.223752 -0.104151
48 C 4 S 1.963196 -2.029118 2.680055 0.474548 -4.346147
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.169056 -0.107504 -0.143675 0.080242 -0.018084
51 C 4 Z -0.012537 0.052558 -0.131399 0.205860 0.073447
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 1.699010 0.366503 -1.010718 -0.314502 -2.869408
54 C 4 Z -0.188782 1.753067 -2.810632 -0.425558 1.593245
55 C 4 XX -0.022296 0.049447 -0.038273 0.084347 0.031287
56 C 4 YY 0.000635 -0.030106 0.009463 -0.010808 -0.039949
57 C 4 ZZ 0.021660 -0.019341 0.028810 -0.073539 0.008662
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 -0.015050 0.034072 0.022168 0.115167 -0.025332
61 O 5 S 0.000000 0.047749 0.000000 0.018772 0.000000
62 O 5 S 0.000000 0.017413 0.000000 -0.020882 0.000000
63 O 5 S 0.000000 -0.900676 0.000000 -0.463601 0.000000
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1.1352 1.1905 1.1909 1.2129 1.2581
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51 52 53 54 55
1.2922 1.2994 1.3116 1.3650 1.5283
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56 57 58 59 60
1.5440 1.5692 1.5970 1.7377 1.7438
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61 62 63 64 65
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66 67 68 69 70
1.9864 2.0037 2.0489 2.0703 2.1358
A A A A A
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71 72 73 74 75
2.1641 2.1881 2.1915 2.2272 2.2978
A A A A A
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76 77 78 79 80
2.3794 2.5107 2.5407 2.6586 2.6719
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17 C 2 S 0.285474 0.000000 0.032509 0.126078 0.112655
18 C 2 S -2.077792 0.000000 -2.369924 3.302934 1.718841
19 C 2 X 0.000000 -0.092894 0.000000 0.000000 0.000000
20 C 2 Y -0.351397 0.000000 0.043115 -0.321757 -0.603765
21 C 2 Z 0.114473 0.000000 0.024605 0.294958 -0.400419
22 C 2 X 0.000000 -0.052664 0.000000 0.000000 0.000000
23 C 2 Y -1.456569 0.000000 -1.103147 1.174335 0.141034
24 C 2 Z -0.534852 0.000000 0.036402 1.370330 0.344338
25 C 2 XX 0.153317 0.000000 0.486014 -0.287668 -0.285399
26 C 2 YY -0.008422 0.000000 0.412280 0.361977 0.403823
27 C 2 ZZ -0.144896 0.000000 -0.898294 -0.074308 -0.118425
28 C 2 XY 0.000000 -0.484364 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.438331 0.000000 0.000000 0.000000
30 C 2 YZ 0.107033 0.000000 0.009148 -0.270923 0.001054
31 C 3 S -0.114664 0.000000 -0.328392 -0.316833 0.375344
32 C 3 S -0.210674 0.000000 -0.771484 -0.500961 0.790851
33 C 3 S 1.367347 0.000000 -1.945078 6.152182 -0.892310
34 C 3 X 0.000000 -0.152478 0.000000 0.000000 0.000000
35 C 3 Y 0.300503 0.000000 -0.065374 -0.003379 -0.001758
36 C 3 Z -0.023039 0.000000 0.172138 0.309594 0.170424
37 C 3 X 0.000000 -0.092997 0.000000 0.000000 0.000000
38 C 3 Y -0.442556 0.000000 0.697956 -1.597936 0.133004
39 C 3 Z -0.941001 0.000000 0.468524 -2.234493 0.697596
40 C 3 XX -0.083406 0.000000 0.305326 -0.642528 0.072497
41 C 3 YY 0.284648 0.000000 -0.509784 0.255770 -0.452500
42 C 3 ZZ -0.201242 0.000000 0.204457 0.386758 0.380003
43 C 3 XY 0.000000 0.494410 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.779491 0.000000 0.000000 0.000000
45 C 3 YZ 0.053195 0.000000 0.240061 -0.447593 0.142014
46 C 4 S -0.114664 0.000000 0.328392 0.316833 0.375344
47 C 4 S -0.210674 0.000000 0.771484 0.500961 0.790851
48 C 4 S 1.367347 0.000000 1.945078 -6.152182 -0.892310
49 C 4 X 0.000000 0.152478 0.000000 0.000000 0.000000
50 C 4 Y -0.300503 0.000000 -0.065374 -0.003379 0.001758
51 C 4 Z -0.023039 0.000000 -0.172138 -0.309594 0.170424
52 C 4 X 0.000000 0.092997 0.000000 0.000000 0.000000
53 C 4 Y 0.442556 0.000000 0.697956 -1.597936 -0.133004
54 C 4 Z -0.941001 0.000000 -0.468524 2.234493 0.697596
55 C 4 XX -0.083406 0.000000 -0.305326 0.642528 0.072497
56 C 4 YY 0.284648 0.000000 0.509784 -0.255770 -0.452500
57 C 4 ZZ -0.201242 0.000000 -0.204457 -0.386758 0.380003
58 C 4 XY 0.000000 0.494410 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 -0.779491 0.000000 0.000000 0.000000
60 C 4 YZ -0.053195 0.000000 0.240061 -0.447593 -0.142014
61 O 5 S -0.802479 0.000000 0.000000 0.000000 0.051032
62 O 5 S -1.701897 0.000000 0.000000 0.000000 0.077222
63 O 5 S 3.826389 0.000000 0.000000 0.000000 -0.665636
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 O 5 Y 0.000000 0.000000 0.145238 0.361080 0.000000
66 O 5 Z -0.116214 0.000000 0.000000 0.000000 -0.088111
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 O 5 Y 0.000000 0.000000 -1.492686 -0.222601 0.000000
69 O 5 Z 1.075431 0.000000 0.000000 0.000000 -0.203062
70 O 5 XX 0.216719 0.000000 0.000000 0.000000 -0.135653
71 O 5 YY -0.193927 0.000000 0.000000 0.000000 0.023264
72 O 5 ZZ -0.022792 0.000000 0.000000 0.000000 0.112389
73 O 5 XY 0.000000 0.022500 0.000000 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 O 5 YZ 0.000000 0.000000 -0.036011 -0.067316 0.000000
76 H 6 S -0.248282 0.000000 -0.082857 0.195367 -0.697646
77 H 6 S -0.455651 0.000000 0.025598 -0.242738 -0.262641
78 H 6 X 0.000000 0.381893 0.000000 0.000000 0.000000
79 H 6 Y 0.161334 0.000000 0.394226 -0.186221 0.655385
80 H 6 Z -0.244767 0.000000 0.284599 0.541187 -0.536458
81 H 7 S -0.248282 0.000000 0.082857 -0.195367 -0.697646
82 H 7 S -0.455651 0.000000 -0.025598 0.242738 -0.262641
83 H 7 X 0.000000 -0.381893 0.000000 0.000000 0.000000
84 H 7 Y -0.161334 0.000000 0.394226 -0.186221 -0.655385
85 H 7 Z -0.244767 0.000000 -0.284599 -0.541187 -0.536458
86 H 8 S 0.004100 0.000000 0.123421 -0.197290 -0.362660
87 H 8 S 0.244932 0.000000 0.021078 0.394513 -0.277048
88 H 8 X 0.000000 -0.545805 0.000000 0.000000 0.000000
89 H 8 Y -0.132829 0.000000 -0.082778 0.393128 0.523328
90 H 8 Z 0.314223 0.000000 -0.449068 0.222752 0.140744
91 H 9 S 0.004100 0.000000 -0.123421 0.197290 -0.362660
92 H 9 S 0.244932 0.000000 -0.021078 -0.394513 -0.277048
93 H 9 X 0.000000 0.545805 0.000000 0.000000 0.000000
94 H 9 Y 0.132829 0.000000 -0.082778 0.393128 -0.523328
95 H 9 Z 0.314223 0.000000 0.449068 -0.222752 0.140744
81 82 83 84 85
2.8268 2.9419 2.9854 3.0014 3.2422
A A A A A
1 C 1 S 0.160437 0.362910 0.186299 -0.119779 0.000000
2 C 1 S 0.328772 0.721994 0.487238 -0.324259 0.000000
3 C 1 S -0.359006 -0.544316 0.978563 -0.896157 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.080492
5 C 1 Y 0.056575 -0.391765 0.556743 -0.378484 0.000000
6 C 1 Z 0.206212 0.531619 -0.190396 0.000464 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.150025
8 C 1 Y -0.044930 -0.175640 0.107638 -0.197246 0.000000
9 C 1 Z -0.234764 -0.568817 -0.227309 0.100431 0.000000
10 C 1 XX 0.061813 0.084389 -0.449857 0.361121 0.000000
11 C 1 YY -0.299043 -0.484838 0.402841 -0.068961 0.000000
12 C 1 ZZ 0.237230 0.400448 0.047015 -0.292159 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.395682
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.063625
15 C 1 YZ -0.526677 -0.298972 -0.673729 0.915957 0.000000
16 C 2 S 0.160437 -0.362910 -0.186299 -0.119779 0.000000
17 C 2 S 0.328772 -0.721994 -0.487238 -0.324259 0.000000
18 C 2 S -0.359006 0.544316 -0.978563 -0.896157 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.080492
20 C 2 Y -0.056575 -0.391765 0.556743 0.378484 0.000000
21 C 2 Z 0.206212 -0.531619 0.190396 0.000464 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.150025
23 C 2 Y 0.044930 -0.175640 0.107638 0.197246 0.000000
24 C 2 Z -0.234764 0.568817 0.227309 0.100431 0.000000
25 C 2 XX 0.061813 -0.084389 0.449857 0.361121 0.000000
26 C 2 YY -0.299043 0.484838 -0.402841 -0.068961 0.000000
27 C 2 ZZ 0.237230 -0.400448 -0.047015 -0.292159 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.395682
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.063625
30 C 2 YZ 0.526677 -0.298972 -0.673729 -0.915957 0.000000
31 C 3 S -0.112218 0.090708 0.022881 0.274584 0.000000
32 C 3 S -0.168816 0.157154 0.116679 0.633501 0.000000
33 C 3 S 1.163069 -0.882242 0.792720 0.586545 0.000000
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000929
35 C 3 Y 0.480876 -0.608960 0.196348 0.232391 0.000000
36 C 3 Z 0.777435 0.194399 0.553100 0.095505 0.000000
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.045835
38 C 3 Y 0.352560 0.939161 0.006579 0.081140 0.000000
39 C 3 Z 0.126541 -0.274006 0.148141 -0.002289 0.000000
40 C 3 XX -0.315990 0.186239 -0.282273 -0.329223 0.000000
41 C 3 YY 0.449996 0.897873 0.371713 -0.285950 0.000000
42 C 3 ZZ -0.134005 -1.084112 -0.089440 0.615173 0.000000
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 -0.055407
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 -0.107551
45 C 3 YZ 0.446095 0.301270 0.540684 0.454892 0.000000
46 C 4 S -0.112218 -0.090708 -0.022881 0.274584 0.000000
47 C 4 S -0.168816 -0.157154 -0.116679 0.633501 0.000000
48 C 4 S 1.163069 0.882242 -0.792720 0.586545 0.000000
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000929
50 C 4 Y -0.480876 -0.608960 0.196348 -0.232391 0.000000
51 C 4 Z 0.777435 -0.194399 -0.553100 0.095505 0.000000
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.045835
53 C 4 Y -0.352560 0.939161 0.006579 -0.081140 0.000000
54 C 4 Z 0.126541 0.274006 -0.148141 -0.002289 0.000000
55 C 4 XX -0.315990 -0.186239 0.282273 -0.329223 0.000000
56 C 4 YY 0.449996 -0.897873 -0.371713 -0.285950 0.000000
57 C 4 ZZ -0.134005 1.084112 0.089440 0.615173 0.000000
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.055407
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.107551
60 C 4 YZ -0.446095 0.301270 0.540684 -0.454892 0.000000
61 O 5 S 0.204932 0.000000 0.000000 -0.100602 0.000000
62 O 5 S 0.496127 0.000000 0.000000 -0.252620 0.000000
63 O 5 S -0.124624 0.000000 0.000000 -0.028275 0.000000
64 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.076819
65 O 5 Y 0.000000 0.296304 0.222121 0.000000 0.000000
66 O 5 Z 0.275465 0.000000 0.000000 -0.065050 0.000000
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.431235
68 O 5 Y 0.000000 -0.579821 -0.342406 0.000000 0.000000
69 O 5 Z 0.017989 0.000000 0.000000 -0.309270 0.000000
70 O 5 XX -0.128458 0.000000 0.000000 0.298857 0.000000
71 O 5 YY 0.148233 0.000000 0.000000 0.117540 0.000000
72 O 5 ZZ -0.019775 0.000000 0.000000 -0.416397 0.000000
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 1.026079
75 O 5 YZ 0.000000 -0.019502 -0.096183 0.000000 0.000000
76 H 6 S -0.132416 0.197003 -1.050083 0.880550 0.000000
77 H 6 S 0.006273 0.036862 -0.341457 0.289329 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 -0.121655
79 H 6 Y 0.247976 -0.025002 0.837949 -0.738613 0.000000
80 H 6 Z 0.217145 0.391016 -0.321451 0.002864 0.000000
81 H 7 S -0.132416 -0.197003 1.050083 0.880550 0.000000
82 H 7 S 0.006273 -0.036862 0.341457 0.289329 0.000000
83 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.121655
84 H 7 Y -0.247976 -0.025002 0.837949 0.738613 0.000000
85 H 7 Z 0.217145 -0.391016 0.321451 0.002864 0.000000
86 H 8 S -0.880445 0.175533 -0.737563 -0.741816 0.000000
87 H 8 S -0.430678 -0.005455 -0.241725 -0.150058 0.000000
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.056755
89 H 8 Y 0.299325 -0.624166 0.236280 0.536816 0.000000
90 H 8 Z 0.803774 0.236436 0.619782 0.370925 0.000000
91 H 9 S -0.880445 -0.175533 0.737563 -0.741816 0.000000
92 H 9 S -0.430678 0.005455 0.241725 -0.150058 0.000000
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.056755
94 H 9 Y -0.299325 -0.624166 0.236280 -0.536816 0.000000
95 H 9 Z 0.803774 -0.236436 -0.619782 0.370925 0.000000
86 87 88 89 90
3.2858 3.4838 3.6959 3.7700 3.8342
A A A A A
1 C 1 S 0.000000 -0.174935 0.018035 -0.044572 0.073131
2 C 1 S 0.000000 -0.483924 -0.072705 -0.176634 0.152159
3 C 1 S 0.000000 -1.483400 -2.393642 -1.278110 0.607267
4 C 1 X -0.043801 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.210929 -0.198921 0.395641 0.233071
6 C 1 Z 0.000000 0.334842 0.221450 0.264422 -0.025419
7 C 1 X -0.058750 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.356447 0.430679 0.882937 0.109682
9 C 1 Z 0.000000 -0.181970 -0.707926 0.198391 0.251899
10 C 1 XX 0.000000 0.417843 0.428432 0.137821 -0.109551
11 C 1 YY 0.000000 -0.373648 -0.779994 -0.194208 0.630988
12 C 1 ZZ 0.000000 -0.044195 0.351561 0.056387 -0.521437
13 C 1 XY 0.238919 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.306226 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.096576 0.981142 -0.600396 -0.634683
16 C 2 S 0.000000 -0.174935 -0.018035 0.044572 0.073131
17 C 2 S 0.000000 -0.483924 0.072705 0.176634 0.152159
18 C 2 S 0.000000 -1.483400 2.393642 1.278110 0.607267
19 C 2 X 0.043801 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 -0.210929 -0.198921 0.395641 -0.233071
21 C 2 Z 0.000000 0.334842 -0.221450 -0.264422 -0.025419
22 C 2 X 0.058750 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 -0.356447 0.430679 0.882937 -0.109682
24 C 2 Z 0.000000 -0.181970 0.707926 -0.198391 0.251899
25 C 2 XX 0.000000 0.417843 -0.428432 -0.137821 -0.109551
26 C 2 YY 0.000000 -0.373648 0.779994 0.194208 0.630988
27 C 2 ZZ 0.000000 -0.044195 -0.351561 -0.056387 -0.521437
28 C 2 XY 0.238919 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ -0.306226 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 -0.096576 0.981142 -0.600396 0.634683
31 C 3 S 0.000000 0.016034 0.038477 -0.126729 0.024265
32 C 3 S 0.000000 0.059176 0.222716 -0.226030 0.006070
33 C 3 S 0.000000 0.781399 3.616533 1.563757 -0.679105
34 C 3 X -0.018534 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000000 0.037155 0.243954 -0.069551 0.050676
36 C 3 Z 0.000000 -0.082427 0.235203 0.146832 -0.214570
37 C 3 X -0.002418 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000000 0.072158 -0.337785 -0.828544 -0.096294
39 C 3 Z 0.000000 -0.284728 -0.831602 -0.524615 0.112996
40 C 3 XX 0.000000 -0.094687 -0.618522 -0.094892 0.176537
41 C 3 YY 0.000000 -0.029538 -0.093039 0.210726 0.151079
42 C 3 ZZ 0.000000 0.124225 0.711561 -0.115834 -0.327616
43 C 3 XY -0.174055 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.068378 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.073526 1.675593 -0.116905 -0.413038
46 C 4 S 0.000000 0.016034 -0.038477 0.126729 0.024265
47 C 4 S 0.000000 0.059176 -0.222716 0.226030 0.006070
48 C 4 S 0.000000 0.781399 -3.616533 -1.563757 -0.679105
49 C 4 X 0.018534 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000000 -0.037155 0.243954 -0.069551 -0.050676
51 C 4 Z 0.000000 -0.082427 -0.235203 -0.146832 -0.214570
52 C 4 X 0.002418 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000000 -0.072158 -0.337785 -0.828544 0.096294
54 C 4 Z 0.000000 -0.284728 0.831602 0.524615 0.112996
55 C 4 XX 0.000000 -0.094687 0.618522 0.094892 0.176537
56 C 4 YY 0.000000 -0.029538 0.093039 -0.210726 0.151079
57 C 4 ZZ 0.000000 0.124225 -0.711561 0.115834 -0.327616
58 C 4 XY -0.174055 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ -0.068378 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 -0.073526 1.675593 -0.116905 0.413038
61 O 5 S 0.000000 -0.499103 0.000000 0.000000 -0.021599
62 O 5 S 0.000000 -0.983502 0.000000 0.000000 -0.022581
63 O 5 S 0.000000 2.476583 0.000000 0.000000 0.371419
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 O 5 Y 0.000000 0.000000 -0.139390 0.073222 0.000000
66 O 5 Z 0.000000 -0.035955 0.000000 0.000000 0.048880
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 O 5 Y 0.000000 0.000000 -0.176352 1.404503 0.000000
69 O 5 Z 0.000000 1.003621 0.000000 0.000000 -0.241952
70 O 5 XX 0.000000 -0.990338 0.000000 0.000000 -0.092091
71 O 5 YY 0.000000 0.526246 0.000000 0.000000 0.962434
72 O 5 ZZ 0.000000 0.464091 0.000000 0.000000 -0.870343
73 O 5 XY 1.045287 0.000000 0.000000 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 O 5 YZ 0.000000 0.000000 0.066503 1.199128 0.000000
76 H 6 S 0.000000 0.453190 1.037406 -0.203125 -0.671009
77 H 6 S 0.000000 0.081329 -0.009406 -0.160318 -0.061103
78 H 6 X -0.000639 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 -0.335352 -0.590719 0.152630 0.278796
80 H 6 Z 0.000000 0.151304 0.294541 0.054136 -0.328889
81 H 7 S 0.000000 0.453190 -1.037406 0.203125 -0.671009
82 H 7 S 0.000000 0.081329 0.009406 0.160318 -0.061103
83 H 7 X 0.000639 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.000000 0.335352 -0.590719 0.152630 -0.278796
85 H 7 Z 0.000000 0.151304 -0.294541 -0.054136 -0.328889
86 H 8 S 0.000000 -0.143003 -1.564147 0.070952 0.441066
87 H 8 S 0.000000 -0.005811 -0.038269 0.175403 0.052563
88 H 8 X 0.036924 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.000000 0.042537 0.565895 -0.011001 -0.244631
90 H 8 Z 0.000000 0.066873 0.775710 0.036434 -0.142859
91 H 9 S 0.000000 -0.143003 1.564147 -0.070952 0.441066
92 H 9 S 0.000000 -0.005811 0.038269 -0.175403 0.052563
93 H 9 X -0.036924 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000000 -0.042537 0.565895 -0.011001 0.244631
95 H 9 Z 0.000000 0.066873 -0.775710 -0.036434 -0.142859
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 92.99%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00383 1.87008
2 C 1 S 0.66648 0.48718
3 C 1 S 0.41734 0.27517
4 C 1 X 0.58416 0.53787
5 C 1 Y 0.64565 0.57813
6 C 1 Z 0.71600 0.63672
7 C 1 X 0.42909 0.45882
8 C 1 Y 0.11040 0.28892
9 C 1 Z 0.11321 0.27701
10 C 1 XX 0.02407 0.08567
11 C 1 YY 0.01519 0.19554
12 C 1 ZZ 0.01260 0.19611
13 C 1 XY 0.02391 0.02527
14 C 1 XZ 0.05187 0.05254
15 C 1 YZ 0.00000 0.10461
16 C 2 S 2.00383 1.87008
17 C 2 S 0.66648 0.48718
18 C 2 S 0.41734 0.27517
19 C 2 X 0.58416 0.53787
20 C 2 Y 0.64565 0.57813
21 C 2 Z 0.71600 0.63672
22 C 2 X 0.42909 0.45882
23 C 2 Y 0.11040 0.28892
24 C 2 Z 0.11321 0.27701
25 C 2 XX 0.02407 0.08567
26 C 2 YY 0.01519 0.19554
27 C 2 ZZ 0.01260 0.19611
28 C 2 XY 0.02391 0.02527
29 C 2 XZ 0.05187 0.05254
30 C 2 YZ 0.00000 0.10461
31 C 3 S 2.00441 1.86708
32 C 3 S 0.65026 0.47503
33 C 3 S 0.47592 0.27509
34 C 3 X 0.57546 0.51976
35 C 3 Y 0.71726 0.63445
36 C 3 Z 0.73800 0.65144
37 C 3 X 0.47596 0.48569
38 C 3 Y 0.20045 0.32003
39 C 3 Z 0.17562 0.33157
40 C 3 XX 0.01854 0.08501
41 C 3 YY 0.01047 0.17831
42 C 3 ZZ 0.01194 0.19537
43 C 3 XY 0.01257 0.02820
44 C 3 XZ 0.02368 0.02296
45 C 3 YZ 0.00000 0.06818
46 C 4 S 2.00441 1.86708
47 C 4 S 0.65026 0.47503
48 C 4 S 0.47592 0.27509
49 C 4 X 0.57546 0.51976
50 C 4 Y 0.71726 0.63445
51 C 4 Z 0.73800 0.65144
52 C 4 X 0.47596 0.48569
53 C 4 Y 0.20045 0.32003
54 C 4 Z 0.17562 0.33157
55 C 4 XX 0.01854 0.08501
56 C 4 YY 0.01047 0.17831
57 C 4 ZZ 0.01194 0.19537
58 C 4 XY 0.01257 0.02820
59 C 4 XZ 0.02368 0.02296
60 C 4 YZ 0.00000 0.06818
61 O 5 S 2.00277 1.90396
62 O 5 S 0.83628 0.60317
63 O 5 S 0.91692 0.44769
64 O 5 X 1.01527 0.96942
65 O 5 Y 0.80501 0.73040
66 O 5 Z 1.00911 0.95879
67 O 5 X 0.69942 0.67592
68 O 5 Y 0.41388 0.46515
69 O 5 Z 0.61597 0.62524
70 O 5 XX 0.00297 0.17182
71 O 5 YY 0.00270 0.18638
72 O 5 ZZ 0.00413 0.17854
73 O 5 XY 0.00266 0.00833
74 O 5 XZ 0.01053 0.00247
75 O 5 YZ 0.00000 0.01526
76 H 6 S 0.75575 0.59311
77 H 6 S 0.16543 0.24312
78 H 6 X 0.00692 0.02074
79 H 6 Y 0.01955 0.03744
80 H 6 Z 0.00737 0.01755
81 H 7 S 0.75575 0.59311
82 H 7 S 0.16543 0.24312
83 H 7 X 0.00692 0.02074
84 H 7 Y 0.01955 0.03744
85 H 7 Z 0.00737 0.01755
86 H 8 S 0.75503 0.58623
87 H 8 S 0.18341 0.24694
88 H 8 X 0.00664 0.02007
89 H 8 Y 0.01091 0.02488
90 H 8 Z 0.01584 0.03083
91 H 9 S 0.75503 0.58623
92 H 9 S 0.18341 0.24694
93 H 9 X 0.00664 0.02007
94 H 9 Y 0.01091 0.02488
95 H 9 Z 0.01584 0.03083
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.6782893
2 -0.1742653 4.6782893
3 0.6173349 -0.0829972 4.7794243
4 -0.0829972 0.6173349 0.4820254 4.7794243
5 0.3666514 0.3666514 -0.0678261 -0.0678261 7.7671938
6 0.4337988 0.0014912 -0.0367774 0.0046799 -0.0165331
7 0.0014912 0.4337988 0.0046799 -0.0367774 -0.0165331
8 -0.0335471 0.0070427 0.4285451 -0.0338699 0.0029228
9 0.0070427 -0.0335471 -0.0338699 0.4285451 0.0029228
6 7 8 9
6 0.5707470
7 -0.0002884 0.5707470
8 -0.0020269 -0.0000732 0.6064199
9 -0.0000732 -0.0020269 -0.0035806 0.6064199
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.813799 0.186201 6.069656 -0.069656
2 C 5.813799 0.186201 6.069656 -0.069656
3 C 6.090539 -0.090539 6.138164 -0.138164
4 C 6.090539 -0.090539 6.138164 -0.138164
5 O 8.337624 -0.337624 7.942536 0.057464
6 H 0.955018 0.044982 0.911964 0.088036
7 H 0.955018 0.044982 0.911964 0.088036
8 H 0.971833 0.028167 0.908949 0.091051
9 H 0.971833 0.028167 0.908949 0.091051
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81
2 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81
3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
5 O 3.76 4.56 0.02 0.00 0.00 0.00 0.00 8.34
6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
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 2.184 0.063 1 3 1.357 1.703 1 5 1.362 1.085
1 6 1.074 1.001 2 4 1.357 1.703 2 5 1.362 1.085
2 7 1.074 1.001 3 4 1.432 1.247 3 8 1.074 0.991
4 9 1.074 0.991
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.844 3.844 -0.000
2 C 3.844 3.844 0.000
3 C 3.952 3.952 -0.000
4 C 3.952 3.952 -0.000
5 O 2.260 2.260 0.000
6 H 1.002 1.002 0.000
7 H 1.002 1.002 -0.000
8 H 0.994 0.994 -0.000
9 H 0.994 0.994 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000200 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.758214 0.758214
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 90
NUMBER OF OCCUPIED MOS = 18
NUMBER OF FROZEN CORE MOS = 5
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 = 5
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90
TOTAL NUMBER OF MOLECULAR ORBITALS = 90
TOTAL NUMBER OF ATOMIC ORBITALS = 95
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 = -266.3012331276
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 36927317
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738380
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 3.19 TOTAL CPU TIME = 5.7 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 95.17%
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.
1738380 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,
640523 [AB|CI] TYPE, 894479 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.87 TOTAL CPU TIME = 6.6 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 95.51%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.7106064973 CONV.: 9.8969E-03
ITER: 2 CCSD CORR. ENERGY: -0.7256460090 CONV.: -8.3953E-03
ITER: 3 CCSD CORR. ENERGY: -0.7274274114 CONV.: -2.7242E-03
ITER: 4 CCSD CORR. ENERGY: -0.7287263831 CONV.: -2.0680E-02
ITER: 5 CCSD CORR. ENERGY: -0.7287682624 CONV.: -2.0539E-02
ITER: 6 CCSD CORR. ENERGY: -0.7295952186 CONV.: -1.8193E-02
ITER: 7 CCSD CORR. ENERGY: -0.7320624654 CONV.: -9.9772E-03
ITER: 8 CCSD CORR. ENERGY: -0.7344007307 CONV.: -2.2596E-03
ITER: 9 CCSD CORR. ENERGY: -0.7349390902 CONV.: -1.9330E-04
ITER: 10 CCSD CORR. ENERGY: -0.7349697948 CONV.: -6.6302E-05
ITER: 11 CCSD CORR. ENERGY: -0.7349697378 CONV.: -2.8461E-05
ITER: 12 CCSD CORR. ENERGY: -0.7349737111 CONV.: 1.4598E-05
ITER: 13 CCSD CORR. ENERGY: -0.7349724748 CONV.: -3.7827E-06
ITER: 14 CCSD CORR. ENERGY: -0.7349725775 CONV.: -1.4838E-06
ITER: 15 CCSD CORR. ENERGY: -0.7349726073 CONV.: -6.7179E-07
ITER: 16 CCSD CORR. ENERGY: -0.7349726380 CONV.: -2.8093E-07
ITER: 17 CCSD CORR. ENERGY: -0.7349726573 CONV.: -1.0142E-07
ITER: 18 CCSD CORR. ENERGY: -0.7349726572 CONV.: -7.0109E-08
ITER: 19 CCSD CORR. ENERGY: -0.7349726589 CONV.: -7.0109E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.7074503598
CCSD CORRELATION ENERGY: -0.7349726589
T1 DIAGNOSTIC = 0.01344521
NORM OF THE T1 VECTOR= 0.06855739
NORM OF THE T2 VECTOR= 0.47006635
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.031112 FOR I= 12 -> A= 19
T1 AMPLITUDE IS -0.031078 FOR I= 17 -> A= 19
T1 AMPLITUDE IS 0.023379 FOR I= 18 -> A= 34
T1 AMPLITUDE IS -0.013899 FOR I= 18 -> A= 23
T1 AMPLITUDE IS 0.013389 FOR I= 18 -> A= 51
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.086770 FOR I,J= 18 18 -> A,B= 19 19
T2 AMPLITUDE IS -0.053077 FOR I,J= 18 18 -> A,B= 23 23
T2 AMPLITUDE IS 0.052113 FOR I,J= 17 18 -> A,B= 19 23
T2 AMPLITUDE IS -0.050141 FOR I,J= 17 17 -> A,B= 23 23
T2 AMPLITUDE IS -0.048187 FOR I,J= 17 17 -> A,B= 19 19
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 = 31.48 TOTAL CPU TIME = 38.1 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.58%
SUMMARY OF RESULTS
REFERENCE ENERGY: -228.6433125825
MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598
CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589
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 0.034871986
2 0.007275660
3 0.003488687
4 0.001194820
5 0.000448671
6 0.000226092
7 0.000090706
8 0.000025190
9 0.000009228
10 0.000005023
11 0.000001653
12 0.000000547
13 0.000000225
14 0.000000127
15 0.000000043
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0810232857 FOR I,J -> A,B = 13 13 14 14
MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.197696360
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9843 1.9779 1.9738 1.9657 1.9655 1.9672 1.9616 1.9544 1.9591 1.9590
1.9545 1.9351 1.9182 0.0733 0.0222 0.0204 0.0185 0.0527 0.0245 0.0321
0.0342 0.0253 0.0201 0.0091 0.0001 0.0089 0.0096 0.0083 0.0088 0.0074
0.0033 0.0124 0.0085 0.0007 0.0002 0.0002 0.0006 0.0155 0.0004 0.0066
0.0057 0.0046 0.0047 0.0070 0.0036 0.0044 0.0034 0.0129 0.0067 0.0053
0.0023 0.0013 0.0002 0.0014 0.0027 0.0037 0.0020 0.0009 0.0003 0.0010
0.0019 0.0011 0.0008 0.0013 0.0011 0.0007 0.0032 0.0006 0.0031 0.0006
0.0002 0.0005 0.0007 0.0015 0.0005 0.0001 0.0003 0.0003 0.0003 0.0015
0.0022 0.0017 0.0001 0.0001 0.0012
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 25.48 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.52 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 0.000150 -0.708499 0.708329 -0.009437 0.009417
2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265
3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073
6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.001583 -0.001378 -0.001558 -0.000879 0.000906
9 C 1 Z 0.000266 0.002491 0.000559 0.001262 -0.000786
10 C 1 XX -0.000104 0.000468 -0.000637 0.000194 -0.000285
11 C 1 YY 0.000051 -0.000298 0.000524 -0.000128 0.000279
12 C 1 ZZ 0.000052 -0.000170 0.000112 -0.000066 0.000006
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 -0.000343 0.000354 -0.000207 0.000259 -0.000335
16 C 2 S 0.000150 0.708499 0.708329 -0.009437 -0.009417
17 C 2 S 0.000283 0.002949 0.002678 -0.000360 -0.000265
18 C 2 S 0.002525 -0.006625 -0.002240 0.002451 0.002333
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000229 0.000533 0.000692 0.000032 -0.000073
21 C 2 Z -0.000207 -0.000636 -0.000704 -0.000101 0.000010
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.001583 -0.001378 0.001558 0.000879 0.000906
24 C 2 Z 0.000266 -0.002491 0.000559 0.001262 0.000786
25 C 2 XX -0.000104 -0.000468 -0.000637 0.000194 0.000285
26 C 2 YY 0.000051 0.000298 0.000524 -0.000128 -0.000279
27 C 2 ZZ 0.000052 0.000170 0.000112 -0.000066 -0.000006
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 0.000343 0.000354 0.000207 -0.000259 -0.000335
31 C 3 S -0.000030 -0.008823 0.008952 0.708469 -0.708780
32 C 3 S -0.000070 0.000361 -0.000042 0.003139 -0.003484
33 C 3 S -0.000988 -0.003355 -0.000447 -0.005506 0.008542
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000052 -0.000027 -0.000128 -0.000012 0.000050
36 C 3 Z 0.000191 -0.000044 0.000016 0.000013 0.000040
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000482 -0.000775 0.000512 -0.000086 -0.001972
39 C 3 Z 0.000906 0.002380 0.000434 0.001161 -0.001400
40 C 3 XX -0.000027 -0.000217 0.000268 -0.000213 0.000751
41 C 3 YY 0.000112 0.000071 0.000003 -0.000191 -0.000309
42 C 3 ZZ -0.000085 0.000146 -0.000271 0.000404 -0.000443
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 0.000013 0.000421 -0.000233 0.000213 -0.000757
46 C 4 S -0.000030 0.008823 0.008952 0.708469 0.708780
47 C 4 S -0.000070 -0.000361 -0.000042 0.003139 0.003484
48 C 4 S -0.000988 0.003355 -0.000447 -0.005506 -0.008542
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000052 -0.000027 0.000128 0.000012 0.000050
51 C 4 Z 0.000191 0.000044 0.000016 0.000013 -0.000040
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000482 -0.000775 -0.000512 0.000086 -0.001972
54 C 4 Z 0.000906 -0.002380 0.000434 0.001161 0.001400
55 C 4 XX -0.000027 0.000217 0.000268 -0.000213 -0.000751
56 C 4 YY 0.000112 -0.000071 0.000003 -0.000191 0.000309
57 C 4 ZZ -0.000085 -0.000146 -0.000271 0.000404 0.000443
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 -0.000013 0.000421 0.000233 -0.000213 -0.000757
61 O 5 S 1.001399 0.000000 0.000433 0.000066 0.000000
62 O 5 S 0.002086 0.000000 0.001195 0.000103 0.000000
63 O 5 S -0.006725 0.000000 -0.003080 -0.000685 0.000000
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 O 5 Y 0.000000 -0.000392 0.000000 0.000000 -0.000002
66 O 5 Z 0.001531 0.000000 0.000250 0.000048 0.000000
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 O 5 Y 0.000000 0.001378 0.000000 0.000000 0.000310
69 O 5 Z -0.001946 0.000000 -0.001915 -0.000357 0.000000
70 O 5 XX 0.000072 0.000000 0.000402 -0.000028 0.000000
71 O 5 YY -0.000071 0.000000 -0.000210 -0.000055 0.000000
72 O 5 ZZ -0.000001 0.000000 -0.000192 0.000083 0.000000
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 O 5 YZ 0.000000 0.000258 0.000000 0.000000 -0.000021
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84 H 7 Y -0.000229 -0.000437 -0.000421 0.000150 0.000155
85 H 7 Z 0.000048 0.000025 -0.000102 0.000030 0.000073
86 H 8 S -0.000109 -0.000256 0.000161 -0.000457 0.000834
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6 7 8 9 10
1.9843 1.9779 1.9738 1.9672 1.9657
A A A A A
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5 C 1 Y -0.039150 -0.033622 -0.033584 -0.081899 0.071005
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7 C 1 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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9 C 1 Z -0.019058 0.029353 -0.038295 0.019479 -0.014845
10 C 1 XX -0.008963 -0.006263 0.008856 -0.007124 -0.003880
11 C 1 YY 0.004695 0.003432 0.002109 0.023965 0.011445
12 C 1 ZZ 0.004269 0.002831 -0.010965 -0.016841 -0.007565
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24 C 2 Z -0.019058 0.029353 0.038295 0.019479 0.014845
25 C 2 XX -0.008963 -0.006263 -0.008856 -0.007124 0.003880
26 C 2 YY 0.004695 0.003432 -0.002109 0.023965 -0.011445
27 C 2 ZZ 0.004269 0.002831 0.010965 -0.016841 0.007565
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31 C 3 S -0.003093 -0.018579 0.010072 0.008596 0.009069
32 C 3 S 0.061634 0.247293 -0.163331 -0.124169 -0.183788
33 C 3 S 0.058437 0.137657 -0.073031 -0.124886 -0.206191
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36 C 3 Z -0.036771 -0.036945 0.051841 -0.191458 -0.048862
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38 C 3 Y 0.004243 -0.019891 -0.024446 -0.006857 -0.016264
39 C 3 Z -0.017251 -0.010847 0.008736 -0.051286 0.021333
40 C 3 XX -0.003332 -0.011511 0.002941 0.001617 0.000503
41 C 3 YY -0.000722 0.009839 0.011378 -0.011112 0.006349
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45 C 3 YZ -0.001320 -0.000863 0.006795 0.001841 -0.007384
46 C 4 S -0.003093 -0.018579 -0.010072 0.008596 -0.009069
47 C 4 S 0.061634 0.247293 0.163331 -0.124169 0.183788
48 C 4 S 0.058437 0.137657 0.073031 -0.124886 0.206191
49 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
50 C 4 Y 0.012040 0.035915 -0.094158 0.004975 -0.108934
51 C 4 Z -0.036771 -0.036945 -0.051841 -0.191458 0.048862
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53 C 4 Y -0.004243 0.019891 -0.024446 0.006857 -0.016264
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56 C 4 YY -0.000722 0.009839 -0.011378 -0.011112 -0.006349
57 C 4 ZZ 0.004053 0.001673 0.014319 0.009494 0.006852
58 C 4 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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69 O 5 Z -0.076404 0.105656 -0.000000 0.221547 -0.000000
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86 H 8 S 0.003496 0.105702 -0.101245 -0.179731 -0.194614
87 H 8 S -0.005834 0.024194 -0.020070 -0.040993 -0.063716
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89 H 8 Y -0.000555 -0.008690 0.004862 0.011222 0.009565
90 H 8 Z -0.001753 -0.009937 0.011150 0.011720 0.013902
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92 H 9 S -0.005834 0.024194 0.020070 -0.040993 0.063716
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11 12 13 14 15
1.9655 1.9616 1.9591 1.9590 1.9545
A A A A A
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10 C 1 XX 0.004869 -0.000000 -0.000557 -0.004152 -0.001662
11 C 1 YY -0.013410 -0.000000 -0.006856 0.020352 0.015334
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32 C 3 S -0.047466 0.000000 0.030673 -0.069013 0.034341
33 C 3 S -0.027290 -0.000000 -0.024923 -0.093646 0.015891
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36 C 3 Z 0.022151 0.000000 -0.279369 0.209321 0.144026
37 C 3 X 0.000000 0.006956 -0.000000 -0.000000 0.000000
38 C 3 Y 0.031709 0.000000 -0.005195 0.035427 -0.155618
39 C 3 Z 0.012971 -0.000000 -0.060287 0.077449 0.056740
40 C 3 XX 0.002692 0.000000 0.001791 0.003397 -0.001224
41 C 3 YY -0.003839 -0.000000 -0.013456 -0.009907 0.018155
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47 C 4 S -0.047466 -0.000000 -0.030673 -0.069013 0.034341
48 C 4 S -0.027290 0.000000 0.024923 -0.093646 0.015891
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50 C 4 Y -0.103959 -0.000000 -0.029303 -0.178295 0.360207
51 C 4 Z 0.022151 -0.000000 0.279369 0.209321 0.144026
52 C 4 X -0.000000 0.006956 0.000000 0.000000 -0.000000
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54 C 4 Z 0.012971 0.000000 0.060287 0.077449 0.056740
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56 C 4 YY -0.003839 0.000000 0.013456 -0.009907 0.018155
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67 O 5 X -0.000000 0.353987 -0.000000 -0.000000 -0.000000
68 O 5 Y 0.000000 -0.000000 0.028288 0.000000 0.000000
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16 17 18 19 20
1.9544 1.9351 1.9182 0.0733 0.0527
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32 C 3 S -0.045684 0.156895 -0.201400 0.614240 -0.322020
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26 27 28 29 30
0.0204 0.0201 0.0185 0.0155 0.0129
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0.0124 0.0096 0.0091 0.0089 0.0088
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92 H 9 S 0.146823 0.000000 -0.722531 -1.038574 -0.518478
93 H 9 X 0.000000 0.675607 0.000000 -0.000000 0.000000
94 H 9 Y 0.098837 0.000000 0.241943 0.115526 0.641051
95 H 9 Z -0.070944 0.000000 -0.038829 -0.830161 -0.130535
81 82 83 84 85
0.0003 0.0003 0.0002 0.0002 0.0002
A A A A A
1 C 1 S 0.161935 -0.051653 -0.335264 0.098721 0.013408
2 C 1 S 0.360359 -0.155276 -0.562778 0.159838 0.057912
3 C 1 S -0.517326 -0.798229 4.141438 -2.571461 1.900679
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.301344 0.094776 -0.080797 0.191424 0.258766
6 C 1 Z 0.075040 0.124953 -0.199304 0.020526 -0.102926
7 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
8 C 1 Y -0.545127 2.608843 -2.381020 1.899134 1.588078
9 C 1 Z 0.707030 0.414087 -0.700727 -2.530769 -0.223703
10 C 1 XX -0.165219 0.261866 -0.575300 0.220256 -0.166591
11 C 1 YY -0.004936 -0.167130 0.212989 -0.094998 0.189289
12 C 1 ZZ 0.170155 -0.094737 0.362311 -0.125259 -0.022697
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 -0.903079 -0.186376 0.340049 -0.205095 -0.334129
16 C 2 S -0.161935 -0.051653 0.335264 0.098721 -0.013408
17 C 2 S -0.360359 -0.155276 0.562778 0.159838 -0.057912
18 C 2 S 0.517326 -0.798229 -4.141438 -2.571461 -1.900679
19 C 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
20 C 2 Y 0.301344 -0.094776 -0.080797 -0.191424 0.258766
21 C 2 Z -0.075040 0.124953 0.199304 0.020526 0.102926
22 C 2 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
23 C 2 Y -0.545127 -2.608843 -2.381020 -1.899134 1.588078
24 C 2 Z -0.707030 0.414087 0.700727 -2.530769 0.223703
25 C 2 XX 0.165219 0.261866 0.575300 0.220256 0.166591
26 C 2 YY 0.004936 -0.167130 -0.212989 -0.094998 -0.189289
27 C 2 ZZ -0.170155 -0.094737 -0.362311 -0.125259 0.022697
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 -0.903079 0.186376 0.340049 0.205095 -0.334129
31 C 3 S -0.297527 -0.014011 -0.229491 -0.307986 -0.032105
32 C 3 S -0.556845 -0.020140 -0.432732 -0.537290 -0.032134
33 C 3 S 2.065877 -0.684962 0.418062 4.821588 1.500078
34 C 3 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
35 C 3 Y -0.447844 0.179860 -0.093409 0.251171 0.161601
36 C 3 Z 0.190938 -0.042033 0.090065 0.089628 0.181646
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -1.291782 -1.732359 -0.566980 0.676642 -0.181765
39 C 3 Z -0.047559 -1.204064 0.990070 -1.454388 1.713746
40 C 3 XX -0.166094 -0.001038 -0.161009 -0.304849 -0.144518
41 C 3 YY 1.000379 -0.021638 0.085573 0.077716 0.049464
42 C 3 ZZ -0.834285 0.022676 0.075436 0.227133 0.095054
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 -0.265700 -0.000758 0.063904 0.168990 0.208112
46 C 4 S 0.297527 -0.014011 0.229491 -0.307986 0.032105
47 C 4 S 0.556845 -0.020140 0.432732 -0.537290 0.032134
48 C 4 S -2.065877 -0.684962 -0.418062 4.821588 -1.500078
49 C 4 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
50 C 4 Y -0.447844 -0.179860 -0.093409 -0.251171 0.161601
51 C 4 Z -0.190938 -0.042033 -0.090065 0.089628 -0.181646
52 C 4 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
53 C 4 Y -1.291782 1.732359 -0.566980 -0.676642 -0.181765
54 C 4 Z 0.047559 -1.204064 -0.990070 -1.454388 -1.713746
55 C 4 XX 0.166094 -0.001038 0.161009 -0.304849 0.144518
56 C 4 YY -1.000379 -0.021638 -0.085573 0.077716 -0.049464
57 C 4 ZZ 0.834285 0.022676 -0.075436 0.227133 -0.095054
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 -0.265700 0.000758 0.063904 -0.168990 0.208112
61 O 5 S -0.000000 -0.678214 0.000000 -0.174027 0.000000
62 O 5 S -0.000000 -1.293910 0.000000 -0.306088 0.000000
63 O 5 S 0.000000 4.584127 -0.000000 1.556280 -0.000000
64 O 5 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
65 O 5 Y 0.085985 -0.000000 0.180895 -0.000000 0.036129
66 O 5 Z -0.000000 0.072799 -0.000000 -0.045940 0.000000
67 O 5 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
68 O 5 Y 0.841193 0.000000 -2.830887 0.000000 0.122619
69 O 5 Z 0.000000 0.827250 -0.000000 1.170622 -0.000000
70 O 5 XX 0.000000 -0.071536 0.000000 -0.049245 0.000000
71 O 5 YY -0.000000 0.107428 -0.000000 -0.062232 0.000000
72 O 5 ZZ 0.000000 -0.035892 -0.000000 0.111476 -0.000000
73 O 5 XY -0.000000 0.000000 -0.000000 -0.000000 0.000000
74 O 5 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
75 O 5 YZ 0.289866 0.000000 -0.384716 0.000000 0.082504
76 H 6 S -0.403020 -0.208113 -0.127799 -0.179576 -0.595620
77 H 6 S 0.784322 -1.077698 0.330079 -1.702302 -1.714364
78 H 6 X 0.000000 0.000000 -0.000000 0.000000 0.000000
79 H 6 Y 0.558951 -0.137400 0.171889 0.421859 0.650856
80 H 6 Z 0.188265 -0.320273 0.246821 0.080043 -0.350213
81 H 7 S 0.403020 -0.208113 0.127799 -0.179576 0.595620
82 H 7 S -0.784322 -1.077698 -0.330079 -1.702302 1.714364
83 H 7 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
84 H 7 Y 0.558951 0.137400 0.171889 -0.421859 0.650856
85 H 7 Z -0.188265 -0.320273 -0.246821 0.080043 0.350213
86 H 8 S 0.265284 0.375939 -0.219403 -0.407546 -0.442411
87 H 8 S 0.003064 1.139521 0.017141 -0.674322 -1.462234
88 H 8 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
89 H 8 Y -0.475510 0.014917 0.185850 0.148922 0.445761
90 H 8 Z 0.094977 -0.137895 -0.224485 0.558726 0.394077
91 H 9 S -0.265284 0.375939 0.219403 -0.407546 0.442411
92 H 9 S -0.003064 1.139521 -0.017141 -0.674322 1.462234
93 H 9 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
94 H 9 Y -0.475510 -0.014917 0.185850 -0.148922 0.445761
95 H 9 Z -0.094977 -0.137895 0.224485 0.558726 -0.394077
86 87 88 89 90
0.0002 0.0001 0.0001 0.0001 0.0001
A A A A A
1 C 1 S -0.150878 0.400641 0.079962 -0.117241 0.245647
2 C 1 S -0.246178 0.709873 0.195532 -0.118394 0.359729
3 C 1 S 4.200280 -8.301311 2.567775 4.457497 -6.963918
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.023838 -0.073987 0.035064 0.113981 -0.230934
6 C 1 Z 0.038887 -0.231290 0.033405 -0.166971 -0.044889
7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
8 C 1 Y -1.391293 4.301869 -3.834404 -0.028757 1.820237
9 C 1 Z 2.672907 -4.901432 -0.792102 0.386079 -2.282365
10 C 1 XX -0.243631 0.237647 -0.155409 -0.555679 0.523529
11 C 1 YY -0.006128 -0.008196 0.053177 0.505392 -0.453335
12 C 1 ZZ 0.249759 -0.229451 0.102232 0.050287 -0.070194
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 -0.120001 0.002240 0.009557 -0.299942 0.574142
16 C 2 S -0.150878 -0.400641 -0.079962 -0.117241 -0.245647
17 C 2 S -0.246178 -0.709873 -0.195532 -0.118394 -0.359729
18 C 2 S 4.200280 8.301311 -2.567775 4.457497 6.963918
19 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
20 C 2 Y 0.023838 -0.073987 0.035064 -0.113981 -0.230934
21 C 2 Z 0.038887 0.231290 -0.033405 -0.166971 0.044889
22 C 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
23 C 2 Y 1.391293 4.301869 -3.834404 0.028757 1.820237
24 C 2 Z 2.672907 4.901432 0.792102 0.386079 2.282365
25 C 2 XX -0.243631 -0.237647 0.155409 -0.555679 -0.523529
26 C 2 YY -0.006128 0.008196 -0.053177 0.505392 0.453335
27 C 2 ZZ 0.249759 0.229451 -0.102232 0.050287 0.070194
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 0.120001 0.002240 0.009557 0.299942 0.574142
31 C 3 S 0.303146 -0.364482 0.416762 0.158535 -0.358955
32 C 3 S 0.569054 -0.614544 0.710004 0.250432 -0.522484
33 C 3 S -2.939468 10.639311 -8.993960 -2.748101 10.256320
34 C 3 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
35 C 3 Y -0.029526 -0.065475 0.025600 -0.185365 0.123737
36 C 3 Z 0.322839 0.000761 0.042440 -0.028347 0.143848
37 C 3 X -0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.283167 -2.436979 7.393507 -0.478687 -1.781000
39 C 3 Z 3.151401 -7.618039 1.694076 0.862913 -3.334536
40 C 3 XX 0.171743 -0.269617 0.354504 0.321056 -0.740880
41 C 3 YY -0.023732 0.110363 -0.307725 0.006015 0.157158
42 C 3 ZZ -0.148011 0.159254 -0.046779 -0.327071 0.583723
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 0.348204 -0.063642 0.063051 -0.186271 0.753806
46 C 4 S 0.303146 0.364482 -0.416762 0.158535 0.358955
47 C 4 S 0.569054 0.614544 -0.710004 0.250432 0.522484
48 C 4 S -2.939468 -10.639311 8.993960 -2.748101 -10.256320
49 C 4 X -0.000000 -0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.029526 -0.065475 0.025600 0.185365 0.123737
51 C 4 Z 0.322839 -0.000761 -0.042440 -0.028347 -0.143848
52 C 4 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
53 C 4 Y -0.283167 -2.436979 7.393507 0.478687 -1.781000
54 C 4 Z 3.151401 7.618039 -1.694076 0.862913 3.334536
55 C 4 XX 0.171743 0.269617 -0.354504 0.321056 0.740880
56 C 4 YY -0.023732 -0.110363 0.307725 0.006015 -0.157158
57 C 4 ZZ -0.148011 -0.159254 0.046779 -0.327071 -0.583723
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 -0.348204 -0.063642 0.063051 0.186271 0.753806
61 O 5 S 0.011944 -0.000000 -0.000000 0.352715 -0.000000
62 O 5 S 0.009972 -0.000000 -0.000000 0.656849 -0.000000
63 O 5 S -0.486184 0.000000 0.000000 -2.348035 0.000000
64 O 5 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
65 O 5 Y 0.000000 0.172389 0.177373 -0.000000 0.004527
66 O 5 Z 0.073728 0.000000 -0.000000 0.021546 -0.000000
67 O 5 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
68 O 5 Y -0.000000 -0.144999 -1.948844 0.000000 0.303592
69 O 5 Z -0.658315 0.000000 0.000000 -0.869537 0.000000
70 O 5 XX -0.028208 -0.000000 -0.000000 0.125493 -0.000000
71 O 5 YY 0.027529 0.000000 0.000000 -0.024317 -0.000000
72 O 5 ZZ 0.000679 0.000000 0.000000 -0.101177 0.000000
73 O 5 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
74 O 5 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
75 O 5 YZ -0.000000 0.095322 -0.126261 0.000000 0.046817
76 H 6 S -0.023057 -0.241615 0.207259 -0.643662 0.597255
77 H 6 S 0.717690 -2.458411 0.870871 -1.438930 0.163916
78 H 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
79 H 6 Y 0.013065 0.239345 0.283745 0.771095 -0.625126
80 H 6 Z -0.217031 0.149469 0.188218 -0.395461 0.405724
81 H 7 S -0.023057 0.241615 -0.207259 -0.643662 -0.597255
82 H 7 S 0.717690 2.458411 -0.870871 -1.438930 -0.163916
83 H 7 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
84 H 7 Y -0.013065 0.239345 0.283745 -0.771095 -0.625126
85 H 7 Z -0.217031 -0.149469 -0.188218 -0.395461 -0.405724
86 H 8 S -0.228620 0.300378 -0.136337 0.382676 -0.851572
87 H 8 S -1.960952 2.747280 -2.038825 0.434043 -0.159889
88 H 8 X -0.000000 0.000000 0.000000 0.000000 -0.000000
89 H 8 Y 0.544108 -0.207350 -0.380524 -0.173207 0.595209
90 H 8 Z 0.358652 0.107872 0.313928 -0.364247 0.769328
91 H 9 S -0.228620 -0.300378 0.136337 0.382676 0.851572
92 H 9 S -1.960952 -2.747280 2.038825 0.434043 0.159889
93 H 9 X -0.000000 -0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.544108 -0.207350 -0.380524 0.173207 0.595209
95 H 9 Z 0.358652 -0.107872 -0.313928 -0.364247 -0.769328
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 22.91 TOTAL CPU TIME = 61.0 ( 1.0 MIN)
TOTAL WALL CLOCK TIME= 61.8 SECONDS, CPU UTILIZATION IS 98.63%
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= -229.3782852414
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 -0.025356, TOTAL E= -229.4036412228
GROUND STATE CR-CC(2,3),B CORRECTION -0.024007, TOTAL E= -229.4022919444
GROUND STATE CR-CC(2,3),C CORRECTION -0.029238, TOTAL E= -229.4075232310
GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -229.4074963565
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 -0.018022, TOTAL E= -229.3963072618
GROUND STATE CR-CCSD(T)IB CORRECTION -0.016991, TOTAL E= -229.3952763911
GROUND STATE CR-CCSD(T)IC CORRECTION -0.020974, TOTAL E= -229.3992591241
GROUND STATE CR-CCSD(T)ID CORRECTION -0.020953, TOTAL E= -229.3992383353
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019288, TOTAL E= -229.3975727516
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018255, TOTAL E= -229.3965400882
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022244, TOTAL E= -229.4005297335
GROUND STATE CR-CCSD(T)IID CORRECTION -0.022224, TOTAL E= -229.4005089082
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: -229.3782852414 CORR.E= -0.7349726589
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -229.4036412228 CORR.E= -0.7603286403
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -229.4074963565 CORR.E= -0.7641837740
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 56.79 TOTAL CPU TIME = 117.8 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.22%
--------------------------------------
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 2.00382 1.87022
2 C 1 S 0.67695 0.49258
3 C 1 S 0.41152 0.27361
4 C 1 X 0.62867 0.57692
5 C 1 Y 0.65268 0.58010
6 C 1 Z 0.71494 0.63378
7 C 1 X 0.41437 0.44165
8 C 1 Y 0.10910 0.28704
9 C 1 Z 0.12675 0.27926
10 C 1 XX 0.02626 0.09076
11 C 1 YY 0.01812 0.19365
12 C 1 ZZ 0.01688 0.19426
13 C 1 XY 0.02510 0.02827
14 C 1 XZ 0.05167 0.05316
15 C 1 YZ 0.00000 0.10586
16 C 2 S 2.00382 1.87022
17 C 2 S 0.67695 0.49258
18 C 2 S 0.41152 0.27361
19 C 2 X 0.62867 0.57692
20 C 2 Y 0.65268 0.58010
21 C 2 Z 0.71494 0.63378
22 C 2 X 0.41437 0.44165
23 C 2 Y 0.10910 0.28704
24 C 2 Z 0.12675 0.27926
25 C 2 XX 0.02626 0.09076
26 C 2 YY 0.01812 0.19365
27 C 2 ZZ 0.01688 0.19426
28 C 2 XY 0.02510 0.02827
29 C 2 XZ 0.05167 0.05316
30 C 2 YZ 0.00000 0.10586
31 C 3 S 2.00440 1.86718
32 C 3 S 0.66256 0.48038
33 C 3 S 0.45084 0.27218
34 C 3 X 0.60427 0.54427
35 C 3 Y 0.71519 0.62978
36 C 3 Z 0.73717 0.64716
37 C 3 X 0.44114 0.45709
38 C 3 Y 0.20012 0.31775
39 C 3 Z 0.16283 0.32854
40 C 3 XX 0.02054 0.09002
41 C 3 YY 0.01322 0.17685
42 C 3 ZZ 0.01593 0.19370
43 C 3 XY 0.01493 0.03183
44 C 3 XZ 0.02717 0.02658
45 C 3 YZ 0.00000 0.07239
46 C 4 S 2.00440 1.86718
47 C 4 S 0.66256 0.48038
48 C 4 S 0.45084 0.27218
49 C 4 X 0.60427 0.54427
50 C 4 Y 0.71519 0.62978
51 C 4 Z 0.73717 0.64716
52 C 4 X 0.44114 0.45709
53 C 4 Y 0.20012 0.31775
54 C 4 Z 0.16283 0.32854
55 C 4 XX 0.02054 0.09002
56 C 4 YY 0.01322 0.17685
57 C 4 ZZ 0.01593 0.19370
58 C 4 XY 0.01493 0.03183
59 C 4 XZ 0.02717 0.02658
60 C 4 YZ 0.00000 0.07239
61 O 5 S 2.00278 1.90420
62 O 5 S 0.85152 0.61017
63 O 5 S 0.87582 0.44197
64 O 5 X 0.99272 0.94428
65 O 5 Y 0.81435 0.73612
66 O 5 Z 0.99901 0.94710
67 O 5 X 0.65389 0.64419
68 O 5 Y 0.37914 0.44893
69 O 5 Z 0.59409 0.61448
70 O 5 XX 0.00690 0.17375
71 O 5 YY 0.00640 0.18656
72 O 5 ZZ 0.00805 0.17923
73 O 5 XY 0.00654 0.01238
74 O 5 XZ 0.01321 0.00654
75 O 5 YZ 0.00000 0.01934
76 H 6 S 0.74892 0.58626
77 H 6 S 0.18388 0.24787
78 H 6 X 0.00872 0.02335
79 H 6 Y 0.01801 0.03920
80 H 6 Z 0.00823 0.02002
81 H 7 S 0.74892 0.58626
82 H 7 S 0.18388 0.24787
83 H 7 X 0.00872 0.02335
84 H 7 Y 0.01801 0.03920
85 H 7 Z 0.00823 0.02002
86 H 8 S 0.74717 0.57854
87 H 8 S 0.20090 0.25045
88 H 8 X 0.00837 0.02216
89 H 8 Y 0.01118 0.02732
90 H 8 Z 0.01528 0.03338
91 H 9 S 0.74717 0.57854
92 H 9 S 0.20090 0.25045
93 H 9 X 0.00837 0.02216
94 H 9 Y 0.01118 0.02732
95 H 9 Z 0.01528 0.03338
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.8859064
2 -0.1880491 4.8859064
3 0.4898293 -0.0452466 4.9709279
4 -0.0452466 0.4898293 0.3984589 4.9709279
5 0.3640904 0.3640904 -0.0654573 -0.0654573 7.6358302
6 0.3987123 0.0017922 -0.0399206 0.0057419 -0.0177298
7 0.0017922 0.3987123 0.0057419 -0.0399206 -0.0177298
8 -0.0387427 0.0085297 0.3935020 -0.0375421 0.0033943
9 0.0085297 -0.0387427 -0.0375421 0.3935020 0.0033943
6 7 8 9
6 0.6221778
7 -0.0003717 0.6221778
8 -0.0025190 -0.0001137 0.6607245
9 -0.0001137 -0.0025190 -0.0043302 0.6607245
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.876822 0.123178 6.101124 -0.101124
2 C 5.876822 0.123178 6.101124 -0.101124
3 C 6.070293 -0.070293 6.135693 -0.135693
4 C 6.070293 -0.070293 6.135693 -0.135693
5 O 8.204425 -0.204425 7.869235 0.130765
6 H 0.967769 0.032231 0.916707 0.083293
7 H 0.967769 0.032231 0.916707 0.083293
8 H 0.982903 0.017097 0.911858 0.088142
9 H 0.982903 0.017097 0.911858 0.088142
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88
2 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88
3 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07
4 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07
5 O 3.73 4.43 0.04 0.00 0.00 0.00 0.00 8.20
6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
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 2.184 0.050 1 3 1.357 1.534 1 5 1.362 1.076
1 6 1.074 0.947 2 4 1.357 1.534 2 5 1.362 1.076
2 7 1.074 0.947 3 4 1.432 1.199 3 8 1.074 0.935
4 9 1.074 0.935
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.971 3.613 0.358
2 C 3.971 3.613 0.358
3 C 4.055 3.698 0.356
4 C 4.055 3.698 0.356
5 O 2.626 2.254 0.372
6 H 1.014 0.951 0.063
7 H 1.014 0.951 0.063
8 H 1.004 0.940 0.064
9 H 1.004 0.940 0.064
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000200 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 -0.000000 0.502498 0.502498
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 117.8 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.19%
36927317 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:34 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 110.644 + 7.142 = 117.786
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-5.local were:
-rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174834/furan.dat
-rw-rw-r-- 1 scemama scemama 993 Jul 26 16:34 /state/partition1/1174834/furan.F05
-rw-rw-r-- 1 scemama scemama 63185616 Jul 26 16:34 /state/partition1/1174834/furan.F08
-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:34 /state/partition1/1174834/furan.F09
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174834/furan.F10
-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:35 /state/partition1/1174834/furan.F70
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174834/furan.F71
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174834/furan.F72
-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174834/furan.F73
-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174834/furan.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174834/furan.F75
-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174834/furan.F76
-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174834/furan.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F81
-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174834/furan.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F84
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174834/furan.F85
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174834/furan.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F88
-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174834/furan.F89
-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174834/furan.F90
-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174834/furan.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F94
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F95
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F96
-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174834/furan.F97
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F98
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F99
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