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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-1-4.local
under operating system Linux at Mon Jul 26 15:55:27 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-4
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/partition1/1174825
GAMESS supplementary output files will be written to /state/partition1/1174825
Copying input file pyridazine.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 pyridazine
******************************************************
* 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 15:55:28 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-CC(Q)
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 0.68872866 -1.22532499
INPUT CARD>C 6.0 0.00000000 -0.68872866 -1.22532499
INPUT CARD>C 6.0 0.00000000 1.31909012 0.01859220
INPUT CARD>C 6.0 0.00000000 -1.31909012 0.01859220
INPUT CARD>N 7.0 0.00000000 0.66797114 1.18061915
INPUT CARD>N 7.0 0.00000000 -0.66797114 1.18061915
INPUT CARD>H 1.0 0.00000000 2.39613649 0.10212978
INPUT CARD>H 1.0 0.00000000 -2.39613649 0.10212978
INPUT CARD>H 1.0 0.00000000 1.26479437 -2.13770502
INPUT CARD>H 1.0 0.00000000 -1.26479437 -2.13770502
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 1.3015084473 -2.3155284770
C 6.0 0.0000000000 -1.3015084473 -2.3155284770
C 6.0 0.0000000000 2.4927188799 0.0351341635
C 6.0 0.0000000000 -2.4927188799 0.0351341635
N 7.0 0.0000000000 1.2622824223 2.2310466894
N 7.0 0.0000000000 -1.2622824223 2.2310466894
H 1.0 0.0000000000 4.5280413953 0.1929972994
H 1.0 0.0000000000 -4.5280413953 0.1929972994
H 1.0 0.0000000000 2.3901147901 -4.0396767304
H 1.0 0.0000000000 -2.3901147901 -4.0396767304
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 N
1 C 0.0000000 1.3774573 * 1.3945198 * 2.3619200 * 2.4060337 *
2 C 1.3774573 * 0.0000000 2.3619200 * 1.3945198 * 2.7621009 *
3 C 1.3945198 * 2.3619200 * 0.0000000 2.6381802 * 1.3320145 *
4 C 2.3619200 * 1.3945198 * 2.6381802 * 0.0000000 2.3018947 *
5 N 2.4060337 * 2.7621009 * 1.3320145 * 2.3018947 * 0.0000000
6 N 2.7621009 * 2.4060337 * 2.3018947 * 1.3320145 * 1.3359423 *
7 H 2.1627246 * 3.3583521 1.0802812 * 3.7161657 2.0370800 *
8 H 3.3583521 2.1627246 * 3.7161657 1.0802812 * 3.2483680
9 H 1.0790223 * 2.1560820 * 2.1569807 * 3.3654237 3.3715684
10 H 2.1560820 * 1.0790223 * 3.3654237 2.1569807 * 3.8401638
6 N 7 H 8 H 9 H 10 H
1 C 2.7621009 * 2.1627246 * 3.3583521 1.0790223 * 2.1560820 *
2 C 2.4060337 * 3.3583521 2.1627246 * 2.1560820 * 1.0790223 *
3 C 2.3018947 * 1.0802812 * 3.7161657 2.1569807 * 3.3654237
4 C 1.3320145 * 3.7161657 1.0802812 * 3.3654237 2.1569807 *
5 N 1.3359423 * 2.0370800 * 3.2483680 3.3715684 3.8401638
6 N 0.0000000 3.2483680 2.0370800 * 3.8401638 3.3715684
7 H 3.2483680 0.0000000 4.7922730 2.5093415 * 4.2917682
8 H 2.0370800 * 4.7922730 0.0000000 4.2917682 2.5093415 *
9 H 3.8401638 2.5093415 * 4.2917682 0.0000000 2.5295887 *
10 H 3.3715684 4.2917682 2.5093415 * 2.5295887 * 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
N
25 S 89 9046.0000000 0.000699617413
25 S 90 1357.0000000 0.005386054630
25 S 91 309.3000000 0.027391021189
25 S 92 87.7300000 0.103150591982
25 S 93 28.5600000 0.278570663317
25 S 94 10.2100000 0.448294849454
25 S 95 3.8380000 0.278085928395
25 S 96 0.7466000 0.015431561233
26 S 97 9046.0000000 -0.000304990096
26 S 98 1357.0000000 -0.002408026379
26 S 99 309.3000000 -0.011944448725
26 S 100 87.7300000 -0.048925992909
26 S 101 28.5600000 -0.134472724725
26 S 102 10.2100000 -0.315112577700
26 S 103 3.8380000 -0.242857832550
26 S 104 0.7466000 1.094382206854
27 S 105 0.2248000 1.000000000000
28 P 106 13.5500000 0.058905676772
28 P 107 2.9170000 0.320461106714
28 P 108 0.7973000 0.753042061792
29 P 109 0.2185000 1.000000000000
30 D 110 0.8170000 1.000000000000
N
31 S 111 9046.0000000 0.000699617413
31 S 112 1357.0000000 0.005386054630
31 S 113 309.3000000 0.027391021189
31 S 114 87.7300000 0.103150591982
31 S 115 28.5600000 0.278570663317
31 S 116 10.2100000 0.448294849454
31 S 117 3.8380000 0.278085928395
31 S 118 0.7466000 0.015431561233
32 S 119 9046.0000000 -0.000304990096
32 S 120 1357.0000000 -0.002408026379
32 S 121 309.3000000 -0.011944448725
32 S 122 87.7300000 -0.048925992909
32 S 123 28.5600000 -0.134472724725
32 S 124 10.2100000 -0.315112577700
32 S 125 3.8380000 -0.242857832550
32 S 126 0.7466000 1.094382206854
33 S 127 0.2248000 1.000000000000
34 P 128 13.5500000 0.058905676772
34 P 129 2.9170000 0.320461106714
34 P 130 0.7973000 0.753042061792
35 P 131 0.2185000 1.000000000000
36 D 132 0.8170000 1.000000000000
H
37 S 133 13.0100000 0.033498726390
37 S 134 1.9620000 0.234800801174
37 S 135 0.4446000 0.813682957883
38 S 136 0.1220000 1.000000000000
39 P 137 0.7270000 1.000000000000
H
40 S 138 13.0100000 0.033498726390
40 S 139 1.9620000 0.234800801174
40 S 140 0.4446000 0.813682957883
41 S 141 0.1220000 1.000000000000
42 P 142 0.7270000 1.000000000000
H
43 S 143 13.0100000 0.033498726390
43 S 144 1.9620000 0.234800801174
43 S 145 0.4446000 0.813682957883
44 S 146 0.1220000 1.000000000000
45 P 147 0.7270000 1.000000000000
H
46 S 148 13.0100000 0.033498726390
46 S 149 1.9620000 0.234800801174
46 S 150 0.4446000 0.813682957883
47 S 151 0.1220000 1.000000000000
48 P 152 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 48
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 42
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
TOTAL NUMBER OF ATOMS = 10
THE NUCLEAR REPULSION ENERGY IS 208.2703084531
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) 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= 1 110 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
------------------------------------------
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 104
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 104
..... 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 16.67%
********************
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 100016 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 104
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
7=A 8=A 9=A 10=A 11=A 12=A 13=A
14=A 15=A 16=A 17=A 18=A 19=A 20=A
21=A 22=A 23=A 24=A 25=A 26=A 27=A
28=A 29=A 30=A 31=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00%
----------------------
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 91572 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 6105 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 = 1867
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7056
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1351
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11648
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 440
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13304
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11558
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8011
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6556
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7135
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12088
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3942
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14595
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 763
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 7034
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 2250
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 5746
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =10874
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 717
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =12982
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 3979
II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 1015
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5405
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =11351
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =14733
II,JST,KST,LST = 38 1 1 1 NREC = 301 INTLOC = 6671
II,JST,KST,LST = 39 1 1 1 NREC = 315 INTLOC =12947
II,JST,KST,LST = 40 1 1 1 NREC = 354 INTLOC = 6571
II,JST,KST,LST = 41 1 1 1 NREC = 369 INTLOC = 6664
II,JST,KST,LST = 42 1 1 1 NREC = 386 INTLOC = 3915
II,JST,KST,LST = 43 1 1 1 NREC = 428 INTLOC =11135
II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC =12984
II,JST,KST,LST = 45 1 1 1 NREC = 465 INTLOC = 5609
II,JST,KST,LST = 46 1 1 1 NREC = 511 INTLOC = 5836
II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC = 616
II,JST,KST,LST = 48 1 1 1 NREC = 553 INTLOC = 6483
SCHWARZ INEQUALITY TEST SKIPPED 27186 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077450
606 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.44 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.88%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 208.2703084531
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 1743 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -261.9355886824 -261.9355886824 0.163592029 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -262.6020283834 -0.6664397010 0.085553437 0.065815753 0.000000000 0.000000000
3 2 0 -262.6489146496 -0.0468862663 0.046230696 0.034044504 0.000000000 0.000000000
4 3 0 -262.6690329423 -0.0201182927 0.009444920 0.004769674 0.000000000 0.000000000
5 4 0 -262.6697424850 -0.0007095427 0.003142913 0.002478743 0.000000000 0.000000000
6 5 0 -262.6698638447 -0.0001213596 0.000876637 0.000470747 0.000000000 0.000000000
7 6 0 -262.6698713260 -0.0000074813 0.000464642 0.000245808 0.000000000 0.000000000
8 7 0 -262.6698730656 -0.0000017396 0.000188475 0.000126246 0.000000000 0.000000000
9 8 0 -262.6698733752 -0.0000003096 0.000080433 0.000043388 0.000000000 0.000000000
10 9 0 -262.6698734468 -0.0000000717 0.000038896 0.000018376 0.000000000 0.000000000
11 10 0 -262.6698734548 -0.0000000080 0.000009960 0.000003943 0.000000000 0.000000000
12 11 0 -262.6698734553 -0.0000000005 0.000002892 0.000000827 0.000000000 0.000000000
13 12 0 -262.6698734554 -0.0000000000 0.000000441 0.000000181 0.000000000 0.000000000
14 13 0 -262.6698734554 -0.0000000000 0.000000126 0.000000059 0.000000000 0.000000000
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -262.6698734554 AFTER 14 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6110 -15.6102 -11.2869 -11.2869 -11.2751
A A A A A
1 C 1 S -0.000032 -0.000141 0.031630 0.034650 0.707564
2 C 1 S -0.000080 -0.000237 0.000135 -0.000133 0.002990
3 C 1 S -0.000654 0.004049 -0.002179 0.001545 -0.005369
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000081 0.000046 -0.000036 -0.000131 0.000051
6 C 1 Z -0.000160 0.000043 -0.000066 -0.000076 -0.000014
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000753 -0.002110 0.003302 0.000710 -0.000327
9 C 1 Z -0.000976 0.001610 0.000252 0.000392 -0.000936
10 C 1 XX -0.000015 -0.000034 0.000392 0.000188 -0.000208
11 C 1 YY 0.000155 -0.000094 -0.000200 0.000000 0.000047
12 C 1 ZZ -0.000140 0.000129 -0.000192 -0.000188 0.000161
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 0.000031 -0.000049 -0.000037 -0.000063 -0.000063
16 C 2 S -0.000032 0.000141 -0.031630 0.034650 0.707564
17 C 2 S -0.000080 0.000237 -0.000135 -0.000133 0.002990
18 C 2 S -0.000654 -0.004049 0.002179 0.001545 -0.005369
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000081 0.000046 -0.000036 0.000131 -0.000051
21 C 2 Z -0.000160 -0.000043 0.000066 -0.000076 -0.000014
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.000753 -0.002110 0.003302 -0.000710 0.000327
24 C 2 Z -0.000976 -0.001610 -0.000252 0.000392 -0.000936
25 C 2 XX -0.000015 0.000034 -0.000392 0.000188 -0.000208
26 C 2 YY 0.000155 0.000094 0.000200 0.000000 0.000047
27 C 2 ZZ -0.000140 -0.000129 0.000192 -0.000188 0.000161
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 -0.000031 -0.000049 -0.000037 0.000063 0.000063
31 C 3 S -0.000060 -0.000135 0.707875 0.707560 -0.035165
32 C 3 S -0.000203 -0.000145 0.003098 0.002782 -0.000438
33 C 3 S 0.003223 -0.003709 -0.003295 -0.003920 0.002363
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000136 0.000074 -0.000214 -0.000084 0.000017
36 C 3 Z -0.000044 -0.000012 0.000229 0.000188 0.000041
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.002511 0.002373 -0.000716 -0.000526 -0.001035
39 C 3 Z 0.000932 -0.000765 0.002375 0.001469 -0.000902
40 C 3 XX -0.000057 -0.000168 -0.000559 -0.000590 0.000176
41 C 3 YY 0.000268 -0.000108 0.000160 0.000274 -0.000050
42 C 3 ZZ -0.000210 0.000276 0.000399 0.000316 -0.000126
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 0.000360 -0.000322 -0.000006 -0.000020 -0.000041
46 C 4 S -0.000060 0.000135 -0.707875 0.707560 -0.035165
47 C 4 S -0.000203 0.000145 -0.003098 0.002782 -0.000438
48 C 4 S 0.003223 0.003709 0.003295 -0.003920 0.002363
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000136 0.000074 -0.000214 0.000084 -0.000017
51 C 4 Z -0.000044 0.000012 -0.000229 0.000188 0.000041
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.002511 0.002373 -0.000716 0.000526 0.001035
54 C 4 Z 0.000932 0.000765 -0.002375 0.001469 -0.000902
55 C 4 XX -0.000057 0.000168 0.000559 -0.000590 0.000176
56 C 4 YY 0.000268 0.000108 -0.000160 0.000274 -0.000050
57 C 4 ZZ -0.000210 -0.000276 -0.000399 0.000316 -0.000126
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 -0.000360 -0.000322 -0.000006 0.000020 0.000041
61 N 5 S 0.708299 -0.708326 0.000033 -0.000066 0.000011
62 N 5 S 0.001942 -0.001898 0.000449 0.000278 -0.000008
63 N 5 S -0.005309 0.007402 -0.001790 -0.001209 -0.000164
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.000861 0.000759 0.000112 -0.000004 -0.000011
66 N 5 Z -0.001461 0.001432 -0.000105 -0.000043 0.000010
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000261 -0.000993 -0.001241 -0.000534 0.000133
69 N 5 Z 0.001842 -0.002397 0.001531 0.000538 0.000109
70 N 5 XX -0.000000 0.000392 0.000260 0.000176 -0.000054
71 N 5 YY -0.000200 -0.000437 -0.000135 -0.000048 0.000016
72 N 5 ZZ 0.000201 0.000045 -0.000124 -0.000129 0.000038
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ -0.000045 0.000128 0.000087 0.000166 -0.000008
76 N 6 S 0.708299 0.708326 -0.000033 -0.000066 0.000011
77 N 6 S 0.001942 0.001898 -0.000449 0.000278 -0.000008
78 N 6 S -0.005309 -0.007402 0.001790 -0.001209 -0.000164
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.000861 0.000759 0.000112 0.000004 0.000011
81 N 6 Z -0.001461 -0.001432 0.000105 -0.000043 0.000010
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y -0.000261 -0.000993 -0.001241 0.000534 -0.000133
84 N 6 Z 0.001842 0.002397 -0.001531 0.000538 0.000109
85 N 6 XX -0.000000 -0.000392 -0.000260 0.000176 -0.000054
86 N 6 YY -0.000200 0.000437 0.000135 -0.000048 0.000016
87 N 6 ZZ 0.000201 -0.000045 0.000124 -0.000129 0.000038
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.000045 0.000128 0.000087 -0.000166 0.000008
91 H 7 S -0.000053 0.000010 -0.000222 -0.000251 0.000076
92 H 7 S 0.000740 -0.000491 0.000840 0.001077 0.000371
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.000135 -0.000093 0.000358 0.000350 -0.000091
95 H 7 Z -0.000161 0.000116 -0.000129 -0.000111 -0.000003
96 H 8 S -0.000053 -0.000010 0.000222 -0.000251 0.000076
97 H 8 S 0.000740 0.000491 -0.000840 0.001077 0.000371
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.000135 -0.000093 0.000358 -0.000350 0.000091
100 H 8 Z -0.000161 -0.000116 0.000129 -0.000111 -0.000003
101 H 9 S -0.000111 0.000051 0.000011 -0.000063 -0.000271
102 H 9 S -0.000395 0.000642 -0.000336 0.000091 0.000783
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y -0.000049 0.000097 -0.000135 -0.000063 0.000154
105 H 9 Z 0.000017 -0.000024 0.000082 0.000077 -0.000243
106 H 10 S -0.000111 -0.000051 -0.000011 -0.000063 -0.000271
107 H 10 S -0.000395 -0.000642 0.000336 0.000091 0.000783
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.000049 0.000097 -0.000135 0.000063 -0.000154
110 H 10 Z 0.000017 0.000024 -0.000082 0.000077 -0.000243
6 7 8 9 10
-11.2738 -1.3449 -1.1162 -1.1140 -0.9015
A A A A A
1 C 1 S 0.708225 -0.003271 0.006355 -0.019071 0.011363
2 C 1 S 0.003539 0.059870 -0.075853 0.268301 -0.198819
3 C 1 S -0.009606 0.031826 -0.050726 0.154904 -0.161956
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000036 -0.008520 -0.047409 -0.069597 -0.132416
6 C 1 Z 0.000004 0.033383 -0.050881 0.040173 -0.038391
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.002034 -0.007944 0.004857 -0.021898 -0.039671
9 C 1 Z -0.001914 0.014766 -0.018813 0.011876 -0.039167
10 C 1 XX -0.000720 -0.003841 0.003970 -0.011873 0.005021
11 C 1 YY 0.000339 -0.000993 0.007850 0.015381 0.004917
12 C 1 ZZ 0.000381 0.004834 -0.011819 -0.003508 -0.009938
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 -0.000280 0.002248 -0.008238 0.004608 -0.011415
16 C 2 S -0.708225 -0.003271 -0.006355 -0.019071 -0.011363
17 C 2 S -0.003539 0.059870 0.075853 0.268301 0.198819
18 C 2 S 0.009606 0.031826 0.050726 0.154904 0.161956
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000036 0.008520 -0.047409 0.069597 -0.132416
21 C 2 Z -0.000004 0.033383 0.050881 0.040173 0.038391
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.002034 0.007944 0.004857 0.021898 -0.039671
24 C 2 Z 0.001914 0.014766 0.018813 0.011876 0.039167
25 C 2 XX 0.000720 -0.003841 -0.003970 -0.011873 -0.005021
26 C 2 YY -0.000339 -0.000993 -0.007850 0.015381 -0.004917
27 C 2 ZZ -0.000381 0.004834 0.011819 -0.003508 0.009938
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 -0.000280 -0.002248 -0.008238 -0.004608 -0.011415
31 C 3 S -0.031888 -0.008214 0.015236 -0.005160 0.003974
32 C 3 S -0.000313 0.129918 -0.231139 0.111535 -0.076322
33 C 3 S 0.002727 0.024512 -0.123135 0.067621 -0.040426
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000002 -0.061960 0.048881 -0.028892 -0.022065
36 C 3 Z 0.000048 0.053759 -0.065622 -0.100324 0.216179
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.001310 0.012861 0.022392 -0.005938 -0.006430
39 C 3 Z -0.000616 -0.005550 0.012293 -0.027673 0.041148
40 C 3 XX 0.000297 -0.006972 0.011125 -0.005606 0.001471
41 C 3 YY -0.000208 -0.001125 0.005324 -0.000795 0.000225
42 C 3 ZZ -0.000089 0.008097 -0.016449 0.006401 -0.001696
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 -0.000159 -0.014090 0.011386 0.017476 -0.019548
46 C 4 S 0.031888 -0.008214 -0.015236 -0.005160 -0.003974
47 C 4 S 0.000313 0.129918 0.231139 0.111535 0.076322
48 C 4 S -0.002727 0.024512 0.123135 0.067621 0.040426
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000002 0.061960 0.048881 0.028892 -0.022065
51 C 4 Z -0.000048 0.053759 0.065622 -0.100324 -0.216179
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.001310 -0.012861 0.022392 0.005938 -0.006430
54 C 4 Z 0.000616 -0.005550 -0.012293 -0.027673 -0.041148
55 C 4 XX -0.000297 -0.006972 -0.011125 -0.005606 -0.001471
56 C 4 YY 0.000208 -0.001125 -0.005324 -0.000795 -0.000225
57 C 4 ZZ 0.000089 0.008097 0.016449 0.006401 0.001696
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 -0.000159 0.014090 0.011386 -0.017476 -0.019548
61 N 5 S 0.000070 -0.010250 0.004655 0.001939 -0.000160
62 N 5 S 0.000112 0.279129 -0.200341 -0.113172 0.158235
63 N 5 S -0.000928 0.238067 -0.197287 -0.099201 0.168749
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.000009 -0.087866 -0.096262 0.066991 0.077394
66 N 5 Z -0.000005 -0.069617 0.094792 -0.026019 -0.032711
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000291 -0.020464 -0.038220 0.023205 0.027845
69 N 5 Z 0.000249 -0.036662 0.041723 -0.004525 -0.007991
70 N 5 XX -0.000017 -0.014873 0.004397 0.003745 -0.000653
71 N 5 YY -0.000025 0.015799 0.010769 -0.012256 -0.003815
72 N 5 ZZ 0.000042 -0.000925 -0.015166 0.008511 0.004468
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000018 0.001280 0.012642 -0.001790 -0.007023
76 N 6 S -0.000070 -0.010250 -0.004655 0.001939 0.000160
77 N 6 S -0.000112 0.279129 0.200341 -0.113172 -0.158235
78 N 6 S 0.000928 0.238067 0.197287 -0.099201 -0.168749
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y -0.000009 0.087866 -0.096262 -0.066991 0.077394
81 N 6 Z 0.000005 -0.069617 -0.094792 -0.026019 0.032711
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.000291 0.020464 -0.038220 -0.023205 0.027845
84 N 6 Z -0.000249 -0.036662 -0.041723 -0.004525 0.007991
85 N 6 XX 0.000017 -0.014873 -0.004397 0.003745 0.000653
86 N 6 YY 0.000025 0.015799 -0.010769 -0.012256 0.003815
87 N 6 ZZ -0.000042 -0.000925 0.015166 0.008511 -0.004468
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.000018 -0.001280 0.012642 0.001790 -0.007023
91 H 7 S 0.000175 0.025164 -0.083474 0.031051 -0.046014
92 H 7 S 0.000306 -0.006140 -0.011273 0.000300 -0.003978
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.000122 -0.006264 0.013340 -0.004446 0.005329
95 H 7 Z 0.000017 0.002342 -0.000557 -0.003403 0.004768
96 H 8 S -0.000175 0.025164 0.083474 0.031051 0.046014
97 H 8 S -0.000306 -0.006140 0.011273 0.000300 0.003978
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.000122 0.006264 0.013340 0.004446 0.005329
100 H 8 Z -0.000017 0.002342 0.000557 -0.003403 -0.004768
101 H 9 S -0.000574 0.010709 -0.027930 0.089610 -0.135865
102 H 9 S 0.000154 0.003826 -0.006472 0.005585 -0.023447
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.000268 -0.000488 -0.000140 -0.008828 0.007225
105 H 9 Z -0.000458 0.001828 -0.004850 0.011777 -0.015566
106 H 10 S 0.000574 0.010709 0.027930 0.089610 0.135865
107 H 10 S -0.000154 0.003826 0.006472 0.005585 0.023447
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.000268 0.000488 -0.000140 0.008828 0.007225
110 H 10 Z 0.000458 0.001828 0.004850 0.011777 0.015566
11 12 13 14 15
-0.8865 -0.7298 -0.6968 -0.6660 -0.6002
A A A A A
1 C 1 S 0.007695 0.003965 -0.000432 0.006174 -0.002666
2 C 1 S -0.111884 -0.010981 0.016114 -0.112513 -0.001698
3 C 1 S -0.109567 -0.025969 -0.008236 -0.159381 -0.003940
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.118973 -0.125976 -0.202303 -0.061789 0.020063
6 C 1 Z 0.102668 0.200960 -0.180387 0.100054 -0.263625
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.037024 -0.041752 -0.072413 -0.010635 0.033478
9 C 1 Z 0.008618 0.072883 -0.068762 0.008467 -0.090090
10 C 1 XX 0.003102 -0.001215 0.001116 -0.000695 0.000754
11 C 1 YY -0.013255 -0.000536 0.007626 0.012274 0.007231
12 C 1 ZZ 0.010153 0.001751 -0.008741 -0.011580 -0.007985
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.003429 -0.004742 -0.006445 0.021817 -0.029020
16 C 2 S 0.007695 0.003965 -0.000432 -0.006174 0.002666
17 C 2 S -0.111884 -0.010981 0.016114 0.112513 0.001698
18 C 2 S -0.109567 -0.025969 -0.008236 0.159381 0.003940
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.118973 0.125976 0.202303 -0.061789 0.020063
21 C 2 Z 0.102668 0.200960 -0.180387 -0.100054 0.263625
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.037024 0.041752 0.072413 -0.010635 0.033478
24 C 2 Z 0.008618 0.072883 -0.068762 -0.008467 0.090090
25 C 2 XX 0.003102 -0.001215 0.001116 0.000695 -0.000754
26 C 2 YY -0.013255 -0.000536 0.007626 -0.012274 -0.007231
27 C 2 ZZ 0.010153 0.001751 -0.008741 0.011580 0.007985
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 -0.003429 0.004742 0.006445 0.021817 -0.029020
31 C 3 S -0.007707 0.004017 0.002101 -0.005053 -0.001474
32 C 3 S 0.210076 -0.008611 -0.038203 0.108437 -0.074738
33 C 3 S 0.173964 -0.037290 -0.021286 0.124544 -0.073116
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.044309 -0.202954 -0.044091 0.219335 0.229463
36 C 3 Z 0.056352 -0.024017 0.272198 -0.033269 0.121536
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.016610 -0.060015 -0.023337 0.063511 0.091607
39 C 3 Z -0.005798 -0.002231 0.063647 -0.034509 0.048500
40 C 3 XX -0.006242 -0.003853 -0.002652 0.002723 0.001108
41 C 3 YY -0.002742 0.006871 -0.003981 0.018957 -0.000010
42 C 3 ZZ 0.008984 -0.003019 0.006633 -0.021680 -0.001098
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 -0.005137 0.002668 -0.015067 0.010529 -0.006645
46 C 4 S -0.007707 0.004017 0.002101 0.005053 0.001474
47 C 4 S 0.210076 -0.008611 -0.038203 -0.108437 0.074738
48 C 4 S 0.173964 -0.037290 -0.021286 -0.124544 0.073116
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.044309 0.202954 0.044091 0.219335 0.229463
51 C 4 Z 0.056352 -0.024017 0.272198 0.033269 -0.121536
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.016610 0.060015 0.023337 0.063511 0.091607
54 C 4 Z -0.005798 -0.002231 0.063647 0.034509 -0.048500
55 C 4 XX -0.006242 -0.003853 -0.002652 -0.002723 -0.001108
56 C 4 YY -0.002742 0.006871 -0.003981 -0.018957 0.000010
57 C 4 ZZ 0.008984 -0.003019 0.006633 0.021680 0.001098
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 0.005137 -0.002668 0.015067 0.010529 -0.006645
61 N 5 S -0.000976 -0.000761 -0.001071 -0.000850 0.000581
62 N 5 S -0.065831 -0.054801 0.016093 -0.113032 0.041460
63 N 5 S -0.075805 -0.083287 0.015642 -0.149103 0.060683
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.199725 -0.030121 0.231135 -0.032993 0.043714
66 N 5 Z -0.118308 -0.136764 -0.139250 0.016830 0.096821
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.076373 -0.022897 0.098983 -0.000459 0.031353
69 N 5 Z -0.036985 -0.071854 -0.053897 -0.006644 0.057279
70 N 5 XX 0.002201 -0.004740 0.001664 -0.002630 0.002772
71 N 5 YY -0.018656 -0.007143 -0.016133 0.009499 0.008209
72 N 5 ZZ 0.016455 0.011883 0.014469 -0.006868 -0.010981
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ -0.008177 0.010305 -0.006389 -0.002397 -0.000651
76 N 6 S -0.000976 -0.000761 -0.001071 0.000850 -0.000581
77 N 6 S -0.065831 -0.054801 0.016093 0.113032 -0.041460
78 N 6 S -0.075805 -0.083287 0.015642 0.149103 -0.060683
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y -0.199725 0.030121 -0.231135 -0.032993 0.043714
81 N 6 Z -0.118308 -0.136764 -0.139250 -0.016830 -0.096821
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y -0.076373 0.022897 -0.098983 -0.000459 0.031353
84 N 6 Z -0.036985 -0.071854 -0.053897 0.006644 -0.057279
85 N 6 XX 0.002201 -0.004740 0.001664 0.002630 -0.002772
86 N 6 YY -0.018656 -0.007143 -0.016133 -0.009499 -0.008209
87 N 6 ZZ 0.016455 0.011883 0.014469 0.006868 0.010981
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.008177 -0.010305 0.006389 -0.002397 -0.000651
91 H 7 S 0.143949 -0.155899 -0.045432 0.248858 0.151156
92 H 7 S 0.026710 -0.037208 -0.006800 0.075883 0.049330
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.016499 0.014464 0.004489 -0.018760 -0.010359
95 H 7 Z -0.001199 0.001235 0.005090 -0.003781 0.001175
96 H 8 S 0.143949 -0.155899 -0.045432 -0.248858 -0.151156
97 H 8 S 0.026710 -0.037208 -0.006800 -0.075883 -0.049330
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99 H 8 Y 0.016499 -0.014464 -0.004489 -0.018760 -0.010359
100 H 8 Z -0.001199 0.001235 0.005090 0.003781 -0.001175
101 H 9 S -0.079469 -0.185160 0.045965 -0.178942 0.211083
102 H 9 S -0.017301 -0.041107 0.010757 -0.066987 0.079754
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.008092 0.008076 -0.005722 0.006630 -0.011590
105 H 9 Z -0.006418 -0.013634 0.001036 -0.011235 0.007803
106 H 10 S -0.079469 -0.185160 0.045965 0.178942 -0.211083
107 H 10 S -0.017301 -0.041107 0.010757 0.066987 -0.079754
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y -0.008092 -0.008076 0.005722 0.006630 -0.011590
110 H 10 Z -0.006418 -0.013634 0.001036 0.011235 -0.007803
16 17 18 19 20
-0.5874 -0.5744 -0.4764 -0.4028 -0.4024
A A A A A
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4 C 1 X 0.000000 0.161095 0.000000 0.000000 0.315448
5 C 1 Y -0.290284 0.000000 -0.149738 0.027845 0.000000
6 C 1 Z 0.095473 0.000000 -0.090501 0.118512 0.000000
7 C 1 X 0.000000 0.089431 0.000000 0.000000 0.237374
8 C 1 Y -0.096866 0.000000 -0.093944 0.100183 0.000000
9 C 1 Z 0.040989 0.000000 -0.033325 0.093660 0.000000
10 C 1 XX -0.000697 0.000000 0.000135 0.000396 0.000000
11 C 1 YY 0.019709 0.000000 0.011368 0.001926 0.000000
12 C 1 ZZ -0.019012 0.000000 -0.011503 -0.002322 0.000000
13 C 1 XY 0.000000 -0.006367 0.000000 0.000000 -0.020986
14 C 1 XZ 0.000000 0.012947 0.000000 0.000000 0.007287
15 C 1 YZ 0.003469 0.000000 0.005026 0.016276 0.000000
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19 C 2 X 0.000000 0.161095 0.000000 0.000000 0.315448
20 C 2 Y 0.290284 0.000000 0.149738 0.027845 0.000000
21 C 2 Z 0.095473 0.000000 -0.090501 -0.118512 0.000000
22 C 2 X 0.000000 0.089431 0.000000 0.000000 0.237374
23 C 2 Y 0.096866 0.000000 0.093944 0.100183 0.000000
24 C 2 Z 0.040989 0.000000 -0.033325 -0.093660 0.000000
25 C 2 XX -0.000697 0.000000 0.000135 -0.000396 0.000000
26 C 2 YY 0.019709 0.000000 0.011368 -0.001926 0.000000
27 C 2 ZZ -0.019012 0.000000 -0.011503 0.002322 0.000000
28 C 2 XY 0.000000 0.006367 0.000000 0.000000 0.020986
29 C 2 XZ 0.000000 0.012947 0.000000 0.000000 0.007287
30 C 2 YZ -0.003469 0.000000 -0.005026 0.016276 0.000000
31 C 3 S -0.001655 0.000000 -0.000804 -0.004303 0.000000
32 C 3 S -0.005271 0.000000 0.010865 -0.071967 0.000000
33 C 3 S 0.009440 0.000000 -0.011557 -0.064335 0.000000
34 C 3 X 0.000000 0.205199 0.000000 0.000000 0.045708
35 C 3 Y 0.146456 0.000000 0.152463 0.054888 0.000000
36 C 3 Z -0.011773 0.000000 0.057835 -0.206730 0.000000
37 C 3 X 0.000000 0.119272 0.000000 0.000000 0.014395
38 C 3 Y 0.048036 0.000000 0.103308 -0.013592 0.000000
39 C 3 Z 0.021618 0.000000 -0.039168 0.013801 0.000000
40 C 3 XX 0.002786 0.000000 0.000974 0.000534 0.000000
41 C 3 YY 0.008835 0.000000 0.032405 -0.011114 0.000000
42 C 3 ZZ -0.011620 0.000000 -0.033380 0.010581 0.000000
43 C 3 XY 0.000000 -0.019074 0.000000 0.000000 -0.001101
44 C 3 XZ 0.000000 0.008166 0.000000 0.000000 -0.030971
45 C 3 YZ 0.020348 0.000000 -0.007022 0.018331 0.000000
46 C 4 S -0.001655 0.000000 -0.000804 0.004303 0.000000
47 C 4 S -0.005271 0.000000 0.010865 0.071967 0.000000
48 C 4 S 0.009440 0.000000 -0.011557 0.064335 0.000000
49 C 4 X 0.000000 0.205199 0.000000 0.000000 0.045708
50 C 4 Y -0.146456 0.000000 -0.152463 0.054888 0.000000
51 C 4 Z -0.011773 0.000000 0.057835 0.206730 0.000000
52 C 4 X 0.000000 0.119272 0.000000 0.000000 0.014395
53 C 4 Y -0.048036 0.000000 -0.103308 -0.013592 0.000000
54 C 4 Z 0.021618 0.000000 -0.039168 -0.013801 0.000000
55 C 4 XX 0.002786 0.000000 0.000974 -0.000534 0.000000
56 C 4 YY 0.008835 0.000000 0.032405 0.011114 0.000000
57 C 4 ZZ -0.011620 0.000000 -0.033380 -0.010581 0.000000
58 C 4 XY 0.000000 0.019074 0.000000 0.000000 0.001101
59 C 4 XZ 0.000000 0.008166 0.000000 0.000000 -0.030971
60 C 4 YZ -0.020348 0.000000 0.007022 0.018331 0.000000
61 N 5 S 0.002879 0.000000 -0.000766 0.004372 0.000000
62 N 5 S 0.039590 0.000000 -0.073593 0.152562 0.000000
63 N 5 S 0.057631 0.000000 -0.104216 0.233809 0.000000
64 N 5 X 0.000000 0.278375 0.000000 0.000000 -0.237743
65 N 5 Y 0.058166 0.000000 -0.293539 0.063975 0.000000
66 N 5 Z 0.217521 0.000000 -0.203121 0.367779 0.000000
67 N 5 X 0.000000 0.183355 0.000000 0.000000 -0.193412
68 N 5 Y 0.039226 0.000000 -0.166741 0.056269 0.000000
69 N 5 Z 0.134938 0.000000 -0.178859 0.305862 0.000000
70 N 5 XX 0.007235 0.000000 -0.013964 0.013258 0.000000
71 N 5 YY 0.005170 0.000000 0.017283 0.003486 0.000000
72 N 5 ZZ -0.012405 0.000000 -0.003319 -0.016745 0.000000
73 N 5 XY 0.000000 -0.015516 0.000000 0.000000 0.018971
74 N 5 XZ 0.000000 -0.020811 0.000000 0.000000 0.008536
75 N 5 YZ -0.014944 0.000000 0.017494 0.013739 0.000000
76 N 6 S 0.002879 0.000000 -0.000766 -0.004372 0.000000
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79 N 6 X 0.000000 0.278375 0.000000 0.000000 -0.237743
80 N 6 Y -0.058166 0.000000 0.293539 0.063975 0.000000
81 N 6 Z 0.217521 0.000000 -0.203121 -0.367779 0.000000
82 N 6 X 0.000000 0.183355 0.000000 0.000000 -0.193412
83 N 6 Y -0.039226 0.000000 0.166741 0.056269 0.000000
84 N 6 Z 0.134938 0.000000 -0.178859 -0.305862 0.000000
85 N 6 XX 0.007235 0.000000 -0.013964 -0.013258 0.000000
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89 N 6 XZ 0.000000 -0.020811 0.000000 0.000000 0.008536
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92 H 7 S 0.051643 0.000000 0.076809 0.008739 0.000000
93 H 7 X 0.000000 0.006513 0.000000 0.000000 0.002164
94 H 7 Y -0.007511 0.000000 -0.009047 0.001743 0.000000
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101 H 9 S -0.191844 0.000000 -0.023472 -0.083871 0.000000
102 H 9 S -0.076124 0.000000 -0.005708 -0.063712 0.000000
103 H 9 X 0.000000 0.005306 0.000000 0.000000 0.011548
104 H 9 Y 0.000945 0.000000 -0.003961 0.002005 0.000000
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107 H 10 S -0.076124 0.000000 -0.005708 0.063712 0.000000
108 H 10 X 0.000000 0.005306 0.000000 0.000000 0.011548
109 H 10 Y -0.000945 0.000000 0.003961 0.002005 0.000000
110 H 10 Z -0.013518 0.000000 -0.003534 0.001506 0.000000
21 22 23 24 25
-0.3824 0.0908 0.1172 0.1751 0.2081
A A A A A
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2 C 1 S 0.000000 0.000000 0.000000 -0.043656 0.036593
3 C 1 S 0.000000 0.000000 0.000000 -0.926454 0.822025
4 C 1 X -0.140198 0.279719 -0.160032 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 -0.077832 0.050363
6 C 1 Z 0.000000 0.000000 0.000000 0.134773 -0.090458
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9 C 1 Z 0.000000 0.000000 0.000000 0.465960 -0.624769
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11 C 1 YY 0.000000 0.000000 0.000000 -0.006236 -0.000369
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.000455 0.005572
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24 C 2 Z 0.000000 0.000000 0.000000 0.465960 0.624769
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31 C 3 S 0.000000 0.000000 0.000000 0.016470 -0.019021
32 C 3 S 0.000000 0.000000 0.000000 -0.025167 0.031408
33 C 3 S 0.000000 0.000000 0.000000 -0.509887 0.950020
34 C 3 X -0.322339 0.029948 0.329823 0.000000 0.000000
35 C 3 Y 0.000000 0.000000 0.000000 -0.087867 0.144090
36 C 3 Z 0.000000 0.000000 0.000000 0.007333 0.032391
37 C 3 X -0.250686 -0.014069 0.550405 0.000000 0.000000
38 C 3 Y 0.000000 0.000000 0.000000 -0.187535 0.636412
39 C 3 Z 0.000000 0.000000 0.000000 -0.057735 0.180404
40 C 3 XX 0.000000 0.000000 0.000000 0.007245 -0.007865
41 C 3 YY 0.000000 0.000000 0.000000 0.002188 0.006541
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.009432 0.001325
43 C 3 XY 0.016608 0.005273 0.010594 0.000000 0.000000
44 C 3 XZ -0.007968 -0.045617 0.000463 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.003937 0.006854
46 C 4 S 0.000000 0.000000 0.000000 0.016470 0.019021
47 C 4 S 0.000000 0.000000 0.000000 -0.025167 -0.031408
48 C 4 S 0.000000 0.000000 0.000000 -0.509887 -0.950020
49 C 4 X 0.322339 -0.029948 0.329823 0.000000 0.000000
50 C 4 Y 0.000000 0.000000 0.000000 0.087867 0.144090
51 C 4 Z 0.000000 0.000000 0.000000 0.007333 -0.032391
52 C 4 X 0.250686 0.014069 0.550405 0.000000 0.000000
53 C 4 Y 0.000000 0.000000 0.000000 0.187535 0.636412
54 C 4 Z 0.000000 0.000000 0.000000 -0.057735 -0.180404
55 C 4 XX 0.000000 0.000000 0.000000 0.007245 0.007865
56 C 4 YY 0.000000 0.000000 0.000000 0.002188 -0.006541
57 C 4 ZZ 0.000000 0.000000 0.000000 -0.009432 -0.001325
58 C 4 XY 0.016608 0.005273 -0.010594 0.000000 0.000000
59 C 4 XZ 0.007968 0.045617 0.000463 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 -0.003937 0.006854
61 N 5 S 0.000000 0.000000 0.000000 -0.002896 -0.001393
62 N 5 S 0.000000 0.000000 0.000000 -0.022869 -0.027667
63 N 5 S 0.000000 0.000000 0.000000 0.012083 -0.035111
64 N 5 X -0.205612 -0.293321 -0.171548 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 0.000000 0.011699 0.041897
66 N 5 Z 0.000000 0.000000 0.000000 0.032837 0.012924
67 N 5 X -0.156778 -0.359451 -0.266013 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 0.000000 0.047509 -0.093321
69 N 5 Z 0.000000 0.000000 0.000000 0.048862 0.020444
70 N 5 XX 0.000000 0.000000 0.000000 0.001919 -0.003773
71 N 5 YY 0.000000 0.000000 0.000000 -0.004349 0.010618
72 N 5 ZZ 0.000000 0.000000 0.000000 0.002430 -0.006844
73 N 5 XY -0.012766 -0.010463 0.026314 0.000000 0.000000
74 N 5 XZ 0.021175 0.010621 -0.009628 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.001751 -0.002691
76 N 6 S 0.000000 0.000000 0.000000 -0.002896 0.001393
77 N 6 S 0.000000 0.000000 0.000000 -0.022869 0.027667
78 N 6 S 0.000000 0.000000 0.000000 0.012083 0.035111
79 N 6 X 0.205612 0.293321 -0.171548 0.000000 0.000000
80 N 6 Y 0.000000 0.000000 0.000000 -0.011699 0.041897
81 N 6 Z 0.000000 0.000000 0.000000 0.032837 -0.012924
82 N 6 X 0.156778 0.359451 -0.266013 0.000000 0.000000
83 N 6 Y 0.000000 0.000000 0.000000 -0.047509 -0.093321
84 N 6 Z 0.000000 0.000000 0.000000 0.048862 -0.020444
85 N 6 XX 0.000000 0.000000 0.000000 0.001919 0.003773
86 N 6 YY 0.000000 0.000000 0.000000 -0.004349 -0.010618
87 N 6 ZZ 0.000000 0.000000 0.000000 0.002430 0.006844
88 N 6 XY -0.012766 -0.010463 -0.026314 0.000000 0.000000
89 N 6 XZ -0.021175 -0.010621 -0.009628 0.000000 0.000000
90 N 6 YZ 0.000000 0.000000 0.000000 -0.001751 -0.002691
91 H 7 S 0.000000 0.000000 0.000000 0.017147 -0.010422
92 H 7 S 0.000000 0.000000 0.000000 0.615682 -1.262712
93 H 7 X -0.011138 0.003402 0.017677 0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 -0.007175 0.018206
95 H 7 Z 0.000000 0.000000 0.000000 0.001267 0.003174
96 H 8 S 0.000000 0.000000 0.000000 0.017147 0.010422
97 H 8 S 0.000000 0.000000 0.000000 0.615682 1.262712
98 H 8 X 0.011138 -0.003402 0.017677 0.000000 0.000000
99 H 8 Y 0.000000 0.000000 0.000000 0.007175 0.018206
100 H 8 Z 0.000000 0.000000 0.000000 0.001267 -0.003174
101 H 9 S 0.000000 0.000000 0.000000 0.033803 -0.002186
102 H 9 S 0.000000 0.000000 0.000000 1.285262 -1.120414
103 H 9 X -0.005133 0.013954 -0.009342 0.000000 0.000000
104 H 9 Y 0.000000 0.000000 0.000000 -0.007482 0.008660
105 H 9 Z 0.000000 0.000000 0.000000 0.012872 -0.013466
106 H 10 S 0.000000 0.000000 0.000000 0.033803 0.002186
107 H 10 S 0.000000 0.000000 0.000000 1.285262 1.120414
108 H 10 X 0.005133 -0.013954 -0.009342 0.000000 0.000000
109 H 10 Y 0.000000 0.000000 0.000000 0.007482 0.008660
110 H 10 Z 0.000000 0.000000 0.000000 0.012872 0.013466
26 27 28 29 30
0.2340 0.2456 0.3268 0.3741 0.3970
A A A A A
1 C 1 S -0.011270 -0.010223 0.000000 -0.052299 0.001850
2 C 1 S 0.036695 -0.127886 0.000000 0.011009 -0.090383
3 C 1 S 0.693446 0.380845 0.000000 2.462252 -0.586983
4 C 1 X 0.000000 0.000000 0.236890 0.000000 0.000000
5 C 1 Y 0.057219 -0.028976 0.000000 -0.102425 0.080961
6 C 1 Z -0.041295 0.072746 0.000000 0.073465 -0.066043
7 C 1 X 0.000000 0.000000 0.724163 0.000000 0.000000
8 C 1 Y 0.510742 -0.840923 0.000000 -1.080180 -0.103291
9 C 1 Z -0.360089 1.449546 0.000000 0.961352 -0.987268
10 C 1 XX -0.001981 -0.018642 0.000000 -0.023568 0.015143
11 C 1 YY 0.001069 0.018660 0.000000 -0.001785 -0.034204
12 C 1 ZZ 0.000912 -0.000018 0.000000 0.025353 0.019061
13 C 1 XY 0.000000 0.000000 0.008571 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.015943 0.000000 0.000000
15 C 1 YZ -0.015477 0.012581 0.000000 0.001934 -0.006949
16 C 2 S -0.011270 0.010223 0.000000 0.052299 0.001850
17 C 2 S 0.036695 0.127886 0.000000 -0.011009 -0.090383
18 C 2 S 0.693446 -0.380845 0.000000 -2.462252 -0.586983
19 C 2 X 0.000000 0.000000 -0.236890 0.000000 0.000000
20 C 2 Y -0.057219 -0.028976 0.000000 -0.102425 -0.080961
21 C 2 Z -0.041295 -0.072746 0.000000 -0.073465 -0.066043
22 C 2 X 0.000000 0.000000 -0.724163 0.000000 0.000000
23 C 2 Y -0.510742 -0.840923 0.000000 -1.080180 0.103291
24 C 2 Z -0.360089 -1.449546 0.000000 -0.961352 -0.987268
25 C 2 XX -0.001981 0.018642 0.000000 0.023568 0.015143
26 C 2 YY 0.001069 -0.018660 0.000000 0.001785 -0.034204
27 C 2 ZZ 0.000912 0.000018 0.000000 -0.025353 0.019061
28 C 2 XY 0.000000 0.000000 0.008571 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.015943 0.000000 0.000000
30 C 2 YZ 0.015477 0.012581 0.000000 0.001934 0.006949
31 C 3 S 0.026602 0.001445 0.000000 0.004976 -0.061671
32 C 3 S -0.074734 0.078429 0.000000 0.050755 0.006258
33 C 3 S -1.022229 -0.220046 0.000000 -0.044019 2.084619
34 C 3 X 0.000000 0.000000 -0.241230 0.000000 0.000000
35 C 3 Y -0.119254 0.093675 0.000000 -0.059482 -0.099418
36 C 3 Z 0.006626 -0.022931 0.000000 0.051969 -0.048454
37 C 3 X 0.000000 0.000000 -0.671208 0.000000 0.000000
38 C 3 Y -0.858700 1.250908 0.000000 0.073498 -1.192916
39 C 3 Z 0.079871 0.079850 0.000000 1.434282 0.544763
40 C 3 XX 0.005264 0.017769 0.000000 0.004638 -0.009840
41 C 3 YY -0.015313 0.002339 0.000000 -0.010504 0.003639
42 C 3 ZZ 0.010049 -0.020108 0.000000 0.005866 0.006201
43 C 3 XY 0.000000 0.000000 -0.020712 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.007086 0.000000 0.000000
45 C 3 YZ -0.004889 -0.002995 0.000000 0.009585 -0.008900
46 C 4 S 0.026602 -0.001445 0.000000 -0.004976 -0.061671
47 C 4 S -0.074734 -0.078429 0.000000 -0.050755 0.006258
48 C 4 S -1.022229 0.220046 0.000000 0.044019 2.084619
49 C 4 X 0.000000 0.000000 0.241230 0.000000 0.000000
50 C 4 Y 0.119254 0.093675 0.000000 -0.059482 0.099418
51 C 4 Z 0.006626 0.022931 0.000000 -0.051969 -0.048454
52 C 4 X 0.000000 0.000000 0.671208 0.000000 0.000000
53 C 4 Y 0.858700 1.250908 0.000000 0.073498 1.192916
54 C 4 Z 0.079871 -0.079850 0.000000 -1.434282 0.544763
55 C 4 XX 0.005264 -0.017769 0.000000 -0.004638 -0.009840
56 C 4 YY -0.015313 -0.002339 0.000000 0.010504 0.003639
57 C 4 ZZ 0.010049 0.020108 0.000000 -0.005866 0.006201
58 C 4 XY 0.000000 0.000000 -0.020712 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 -0.007086 0.000000 0.000000
60 C 4 YZ 0.004889 -0.002995 0.000000 0.009585 0.008900
61 N 5 S 0.008809 -0.027874 0.000000 0.030041 0.038717
62 N 5 S 0.017596 -0.043261 0.000000 -0.109761 -0.063518
63 N 5 S -0.137969 0.556484 0.000000 -1.218405 -1.455914
64 N 5 X 0.000000 0.000000 0.277369 0.000000 0.000000
65 N 5 Y 0.023913 0.012982 0.000000 0.079512 -0.079991
66 N 5 Z -0.037413 0.035780 0.000000 0.092624 0.099864
67 N 5 X 0.000000 0.000000 0.499043 0.000000 0.000000
68 N 5 Y 0.081900 -0.106962 0.000000 -0.116755 -0.307650
69 N 5 Z 0.041060 -0.159082 0.000000 0.467931 0.659251
70 N 5 XX 0.002600 -0.007709 0.000000 0.000178 0.021061
71 N 5 YY -0.001604 0.007617 0.000000 0.021083 -0.008904
72 N 5 ZZ -0.000996 0.000092 0.000000 -0.021261 -0.012157
73 N 5 XY 0.000000 0.000000 0.002030 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 -0.000570 0.000000 0.000000
75 N 5 YZ 0.008553 -0.003936 0.000000 0.007554 0.015941
76 N 6 S 0.008809 0.027874 0.000000 -0.030041 0.038717
77 N 6 S 0.017596 0.043261 0.000000 0.109761 -0.063518
78 N 6 S -0.137969 -0.556484 0.000000 1.218405 -1.455914
79 N 6 X 0.000000 0.000000 -0.277369 0.000000 0.000000
80 N 6 Y -0.023913 0.012982 0.000000 0.079512 0.079991
81 N 6 Z -0.037413 -0.035780 0.000000 -0.092624 0.099864
82 N 6 X 0.000000 0.000000 -0.499043 0.000000 0.000000
83 N 6 Y -0.081900 -0.106962 0.000000 -0.116755 0.307650
84 N 6 Z 0.041060 0.159082 0.000000 -0.467931 0.659251
85 N 6 XX 0.002600 0.007709 0.000000 -0.000178 0.021061
86 N 6 YY -0.001604 -0.007617 0.000000 -0.021083 -0.008904
87 N 6 ZZ -0.000996 -0.000092 0.000000 0.021261 -0.012157
88 N 6 XY 0.000000 0.000000 0.002030 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000570 0.000000 0.000000
90 N 6 YZ -0.008553 -0.003936 0.000000 0.007554 -0.015941
91 H 7 S 0.009595 -0.035109 0.000000 -0.020697 0.012987
92 H 7 S 1.552280 -1.398277 0.000000 -0.084503 0.388012
93 H 7 X 0.000000 0.000000 -0.022195 0.000000 0.000000
94 H 7 Y -0.019000 0.005629 0.000000 -0.005260 0.005372
95 H 7 Z -0.002846 -0.005205 0.000000 0.012285 0.003358
96 H 8 S 0.009595 0.035109 0.000000 0.020697 0.012987
97 H 8 S 1.552280 1.398277 0.000000 0.084503 0.388012
98 H 8 X 0.000000 0.000000 0.022195 0.000000 0.000000
99 H 8 Y 0.019000 0.005629 0.000000 -0.005260 -0.005372
100 H 8 Z -0.002846 0.005205 0.000000 -0.012285 0.003358
101 H 9 S 0.008021 0.028392 0.000000 0.034811 0.053271
102 H 9 S -0.945784 1.776405 0.000000 0.760745 -0.519178
103 H 9 X 0.000000 0.000000 0.022028 0.000000 0.000000
104 H 9 Y 0.012074 -0.002173 0.000000 -0.009718 -0.017343
105 H 9 Z -0.009130 0.006725 0.000000 -0.018080 -0.021013
106 H 10 S 0.008021 -0.028392 0.000000 -0.034811 0.053271
107 H 10 S -0.945784 -1.776405 0.000000 -0.760745 -0.519178
108 H 10 X 0.000000 0.000000 -0.022028 0.000000 0.000000
109 H 10 Y -0.012074 -0.002173 0.000000 -0.009718 0.017343
110 H 10 Z -0.009130 -0.006725 0.000000 0.018080 -0.021013
31 32 33 34 35
0.4423 0.4696 0.5920 0.6084 0.6321
A A A A A
1 C 1 S -0.034612 0.010769 -0.030262 -0.123154 0.017504
2 C 1 S 0.005247 -0.013707 0.154855 -0.231631 0.126921
3 C 1 S 2.101343 -1.260624 3.774052 0.943221 0.542850
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.003288 0.164445 0.031384 -0.005081 0.347648
6 C 1 Z 0.091576 0.054675 0.122798 -0.155896 0.267904
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.858166 2.598846 -2.853592 0.471563 -0.401015
9 C 1 Z 1.167626 1.184553 1.432111 0.448790 0.212688
10 C 1 XX -0.025402 0.019198 -0.018645 0.120453 0.034521
11 C 1 YY 0.001627 -0.002306 0.034053 -0.004339 -0.015362
12 C 1 ZZ 0.023774 -0.016892 -0.015408 -0.116115 -0.019158
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 -0.053567 0.013692 0.006272 0.131310 0.040461
16 C 2 S -0.034612 -0.010769 0.030262 -0.123154 0.017504
17 C 2 S 0.005247 0.013707 -0.154855 -0.231631 0.126921
18 C 2 S 2.101343 1.260624 -3.774052 0.943221 0.542850
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.003288 0.164445 0.031384 0.005081 -0.347648
21 C 2 Z 0.091576 -0.054675 -0.122798 -0.155896 0.267904
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.858166 2.598846 -2.853592 -0.471563 0.401015
24 C 2 Z 1.167626 -1.184553 -1.432111 0.448790 0.212688
25 C 2 XX -0.025402 -0.019198 0.018645 0.120453 0.034521
26 C 2 YY 0.001627 0.002306 -0.034053 -0.004339 -0.015362
27 C 2 ZZ 0.023774 0.016892 0.015408 -0.116115 -0.019158
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 0.053567 0.013692 0.006272 -0.131310 -0.040461
31 C 3 S 0.003092 0.009880 0.126993 -0.113464 0.070002
32 C 3 S -0.060715 -0.027234 0.109666 -0.233802 0.050346
33 C 3 S -0.990364 -1.464318 -2.856083 0.084941 -0.695756
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.093407 0.069843 0.001504 0.148191 0.006224
36 C 3 Z 0.170739 0.107685 0.061347 0.051092 -0.230214
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.522475 -0.077762 1.978389 -0.074628 0.646076
39 C 3 Z 2.001355 1.180451 -1.193893 0.938693 0.837504
40 C 3 XX -0.003001 0.011109 -0.031685 0.103998 -0.064284
41 C 3 YY 0.030534 -0.063796 0.020742 -0.140216 -0.035383
42 C 3 ZZ -0.027532 0.052687 0.010943 0.036218 0.099667
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 0.000672 -0.013029 0.071911 -0.080027 0.014861
46 C 4 S 0.003092 -0.009880 -0.126993 -0.113464 0.070002
47 C 4 S -0.060715 0.027234 -0.109666 -0.233802 0.050346
48 C 4 S -0.990364 1.464318 2.856083 0.084941 -0.695756
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.093407 0.069843 0.001504 -0.148191 -0.006224
51 C 4 Z 0.170739 -0.107685 -0.061347 0.051092 -0.230214
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.522475 -0.077762 1.978389 0.074628 -0.646076
54 C 4 Z 2.001355 -1.180451 1.193893 0.938693 0.837504
55 C 4 XX -0.003001 -0.011109 0.031685 0.103998 -0.064284
56 C 4 YY 0.030534 0.063796 -0.020742 -0.140216 -0.035383
57 C 4 ZZ -0.027532 -0.052687 -0.010943 0.036218 0.099667
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 -0.000672 -0.013029 0.071911 0.080027 -0.014861
61 N 5 S 0.022642 0.019233 -0.044008 0.017067 0.037515
62 N 5 S -0.028560 -0.093079 -0.028689 -0.020908 0.126423
63 N 5 S -0.946515 -1.061891 1.433309 -0.754655 -0.076558
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.096732 0.227995 0.216329 -0.081371 -0.069431
66 N 5 Z 0.017367 -0.077896 -0.059069 -0.080537 -0.099790
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y -0.376325 0.454415 0.953854 -0.188823 -0.008619
69 N 5 Z 0.139074 0.005452 -1.085758 0.248152 -0.214140
70 N 5 XX 0.001323 -0.007323 -0.036982 0.032018 0.000960
71 N 5 YY 0.012463 0.027651 0.015320 0.005669 0.032186
72 N 5 ZZ -0.013787 -0.020328 0.021661 -0.037687 -0.033146
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.010134 -0.008535 -0.022240 0.022478 0.034679
76 N 6 S 0.022642 -0.019233 0.044008 0.017067 0.037515
77 N 6 S -0.028560 0.093079 0.028689 -0.020908 0.126423
78 N 6 S -0.946515 1.061891 -1.433309 -0.754655 -0.076558
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.096732 0.227995 0.216329 0.081371 0.069431
81 N 6 Z 0.017367 0.077896 0.059069 -0.080537 -0.099790
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.376325 0.454415 0.953854 0.188823 0.008619
84 N 6 Z 0.139074 -0.005452 1.085758 0.248152 -0.214140
85 N 6 XX 0.001323 0.007323 0.036982 0.032018 0.000960
86 N 6 YY 0.012463 -0.027651 -0.015320 0.005669 0.032186
87 N 6 ZZ -0.013787 0.020328 -0.021661 -0.037687 -0.033146
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ -0.010134 -0.008535 -0.022240 -0.022478 -0.034679
91 H 7 S 0.074976 -0.213657 0.191968 -0.350513 0.033050
92 H 7 S -0.618941 0.102800 -0.503614 0.085582 -0.217137
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.012153 -0.034183 0.020469 -0.079999 0.008799
95 H 7 Z 0.007996 -0.006611 0.032058 -0.017782 0.034006
96 H 8 S 0.074976 0.213657 -0.191968 -0.350513 0.033050
97 H 8 S -0.618941 -0.102800 0.503614 0.085582 -0.217137
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.012153 -0.034183 0.020469 0.079999 -0.008799
100 H 8 Z 0.007996 0.006611 -0.032058 -0.017782 0.034006
101 H 9 S 0.215436 -0.098474 -0.101911 -0.422638 -0.207057
102 H 9 S 0.171636 -0.103815 1.114880 0.390566 0.379303
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.027301 -0.005243 0.004674 -0.043155 -0.038853
105 H 9 Z -0.021376 0.016204 0.029327 0.082983 0.023789
106 H 10 S 0.215436 0.098474 0.101911 -0.422638 -0.207057
107 H 10 S 0.171636 0.103815 -1.114880 0.390566 0.379303
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y -0.027301 -0.005243 0.004674 0.043155 0.038853
110 H 10 Z -0.021376 -0.016204 -0.029327 0.082983 0.023789
36 37 38 39 40
0.6554 0.6767 0.7074 0.7156 0.7157
A A A A A
1 C 1 S 0.000000 0.043350 0.000000 -0.087774 0.195692
2 C 1 S 0.000000 -0.006047 0.000000 -0.009624 0.366059
3 C 1 S 0.000000 -2.872384 0.000000 1.110400 0.232457
4 C 1 X 0.522784 0.000000 0.334301 0.000000 0.000000
5 C 1 Y 0.000000 -0.143951 0.000000 -0.256625 -0.337123
6 C 1 Z 0.000000 -0.043570 0.000000 -0.295143 0.001068
7 C 1 X -0.415721 0.000000 -0.382200 0.000000 0.000000
8 C 1 Y 0.000000 -1.440444 0.000000 -0.569535 0.639787
9 C 1 Z 0.000000 -3.371087 0.000000 0.995235 0.033093
10 C 1 XX 0.000000 0.028716 0.000000 0.154188 -0.165225
11 C 1 YY 0.000000 -0.021529 0.000000 -0.094491 0.071995
12 C 1 ZZ 0.000000 -0.007188 0.000000 -0.059697 0.093230
13 C 1 XY -0.051170 0.000000 0.047751 0.000000 0.000000
14 C 1 XZ 0.068694 0.000000 0.087730 0.000000 0.000000
15 C 1 YZ 0.000000 -0.031108 0.000000 0.021757 0.087610
16 C 2 S 0.000000 -0.043350 0.000000 0.087774 0.195692
17 C 2 S 0.000000 0.006047 0.000000 0.009624 0.366059
18 C 2 S 0.000000 2.872384 0.000000 -1.110400 0.232457
19 C 2 X 0.522784 0.000000 -0.334301 0.000000 0.000000
20 C 2 Y 0.000000 -0.143951 0.000000 -0.256625 0.337123
21 C 2 Z 0.000000 0.043570 0.000000 0.295143 0.001068
22 C 2 X -0.415721 0.000000 0.382200 0.000000 0.000000
23 C 2 Y 0.000000 -1.440444 0.000000 -0.569535 -0.639787
24 C 2 Z 0.000000 3.371087 0.000000 -0.995235 0.033093
25 C 2 XX 0.000000 -0.028716 0.000000 -0.154188 -0.165225
26 C 2 YY 0.000000 0.021529 0.000000 0.094491 0.071995
27 C 2 ZZ 0.000000 0.007188 0.000000 0.059697 0.093230
28 C 2 XY 0.051170 0.000000 0.047751 0.000000 0.000000
29 C 2 XZ 0.068694 0.000000 -0.087730 0.000000 0.000000
30 C 2 YZ 0.000000 -0.031108 0.000000 0.021757 -0.087610
31 C 3 S 0.000000 -0.025715 0.000000 -0.138448 0.066579
32 C 3 S 0.000000 0.114643 0.000000 -0.284855 0.222113
33 C 3 S 0.000000 2.838060 0.000000 -0.111798 -0.237897
34 C 3 X 0.432296 0.000000 0.594777 0.000000 0.000000
35 C 3 Y 0.000000 0.013671 0.000000 0.156614 -0.021476
36 C 3 Z 0.000000 0.025354 0.000000 0.244564 -0.376964
37 C 3 X -0.369265 0.000000 -0.684740 0.000000 0.000000
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41 42 43 44 45
0.7477 0.7588 0.8103 0.8266 0.8477
A A A A A
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33 C 3 S 0.000000 -0.625811 -0.046702 0.000000 -1.058410
34 C 3 X -0.552251 0.000000 0.000000 0.381375 0.000000
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64 N 5 X -0.103867 0.000000 0.000000 0.061056 0.000000
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66 N 5 Z 0.000000 0.111542 0.168301 0.000000 -0.000150
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79 N 6 X -0.103867 0.000000 0.000000 -0.061056 0.000000
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46 47 48 49 50
0.9164 0.9292 0.9551 0.9646 1.0273
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39 C 3 Z -0.104736 0.272593 0.072171 0.645724 0.488775
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47 C 4 S -0.196079 0.227627 0.252580 -0.462897 0.608081
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62 N 5 S 0.127793 -0.040344 0.172074 -0.048312 0.023636
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.076109 0.129090 -0.029752 -0.026370 0.247302
66 N 5 Z 0.457045 -0.278325 -0.276596 -0.125083 0.268619
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101 H 9 S 0.145546 -0.060165 -0.141644 -0.213498 0.067156
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104 H 9 Y 0.002185 -0.066483 0.036147 0.070509 0.028602
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51 52 53 54 55
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1.1769 1.2057 1.2128 1.2457 1.2779
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66 67 68 69 70
1.5550 1.6505 1.7002 1.7316 1.7357
A A A A A
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11 C 1 YY 0.004870 -0.274211 0.000000 0.000000 0.177983
12 C 1 ZZ 0.294990 0.124315 0.000000 0.000000 -0.289353
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21 C 2 Z -0.081115 0.063203 0.000000 0.000000 0.133501
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31 C 3 S 0.010742 0.149008 0.000000 0.000000 0.169661
32 C 3 S 0.034626 0.276660 0.000000 0.000000 0.389057
33 C 3 S -0.788817 -2.476650 0.000000 0.000000 -0.147305
34 C 3 X 0.000000 0.000000 -0.112120 -0.024895 0.000000
35 C 3 Y 0.023051 -0.001118 0.000000 0.000000 -0.150130
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37 C 3 X 0.000000 0.000000 -0.209592 -0.521215 0.000000
38 C 3 Y 1.972363 1.572505 0.000000 0.000000 0.290229
39 C 3 Z 0.976489 -0.694377 0.000000 0.000000 0.579419
40 C 3 XX -0.332114 0.263245 0.000000 0.000000 0.047487
41 C 3 YY 0.290341 -0.057274 0.000000 0.000000 0.057558
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43 C 3 XY 0.000000 0.000000 0.207878 0.109161 0.000000
44 C 3 XZ 0.000000 0.000000 0.294199 0.364079 0.000000
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49 C 4 X 0.000000 0.000000 -0.112120 0.024895 0.000000
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51 C 4 Z -0.003178 -0.062807 0.000000 0.000000 -0.127931
52 C 4 X 0.000000 0.000000 -0.209592 0.521215 0.000000
53 C 4 Y -1.972363 -1.572505 0.000000 0.000000 -0.290229
54 C 4 Z 0.976489 -0.694377 0.000000 0.000000 0.579419
55 C 4 XX -0.332114 0.263245 0.000000 0.000000 0.047487
56 C 4 YY 0.290341 -0.057274 0.000000 0.000000 0.057558
57 C 4 ZZ 0.041773 -0.205971 0.000000 0.000000 -0.105045
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61 N 5 S -0.109645 -0.469572 0.000000 0.000000 -0.044386
62 N 5 S -0.220694 -0.972526 0.000000 0.000000 -0.116103
63 N 5 S 0.130216 2.779740 0.000000 0.000000 -0.100466
64 N 5 X 0.000000 0.000000 0.048191 -0.103314 0.000000
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66 N 5 Z 0.062719 -0.098061 0.000000 0.000000 0.216971
67 N 5 X 0.000000 0.000000 0.092349 0.162518 0.000000
68 N 5 Y -0.748341 0.241249 0.000000 0.000000 0.031408
69 N 5 Z -0.252308 -0.879775 0.000000 0.000000 -0.144726
70 N 5 XX -0.030725 0.245510 0.000000 0.000000 0.037764
71 N 5 YY -0.045345 -0.164914 0.000000 0.000000 -0.065097
72 N 5 ZZ 0.076070 -0.080596 0.000000 0.000000 0.027333
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75 N 5 YZ 0.016441 -0.041470 0.000000 0.000000 -0.014619
76 N 6 S -0.109645 -0.469572 0.000000 0.000000 -0.044386
77 N 6 S -0.220694 -0.972526 0.000000 0.000000 -0.116103
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80 N 6 Y -0.249375 -0.059867 0.000000 0.000000 0.128146
81 N 6 Z 0.062719 -0.098061 0.000000 0.000000 0.216971
82 N 6 X 0.000000 0.000000 0.092349 -0.162518 0.000000
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110 H 10 Z 0.029815 -0.061700 0.000000 0.000000 0.160787
71 72 73 74 75
1.8225 1.8383 1.8532 1.8783 1.9120
A A A A A
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2 C 1 S 0.175606 0.052992 0.000000 -0.470193 0.183779
3 C 1 S 2.184970 1.658450 0.000000 -0.258442 1.785103
4 C 1 X 0.000000 0.000000 0.005547 0.000000 0.000000
5 C 1 Y 0.031694 -0.066647 0.000000 0.248367 -0.163405
6 C 1 Z 0.219095 0.038805 0.000000 -0.068907 -0.014791
7 C 1 X 0.000000 0.000000 0.111743 0.000000 0.000000
8 C 1 Y -0.539396 1.223469 0.000000 -1.097814 -1.313682
9 C 1 Z 0.250827 0.397098 0.000000 0.675534 -0.092503
10 C 1 XX -0.032052 -0.078594 0.000000 -0.205028 0.190244
11 C 1 YY 0.113577 -0.142799 0.000000 0.263369 -0.001857
12 C 1 ZZ -0.081525 0.221393 0.000000 -0.058341 -0.188387
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21 C 2 Z -0.219095 0.038805 0.000000 -0.068907 0.014791
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23 C 2 Y -0.539396 -1.223469 0.000000 1.097814 -1.313682
24 C 2 Z -0.250827 0.397098 0.000000 0.675534 0.092503
25 C 2 XX 0.032052 -0.078594 0.000000 -0.205028 -0.190244
26 C 2 YY -0.113577 -0.142799 0.000000 0.263369 0.001857
27 C 2 ZZ 0.081525 0.221393 0.000000 -0.058341 0.188387
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31 C 3 S 0.032494 -0.054798 0.000000 -0.100583 0.330214
32 C 3 S 0.078238 -0.135973 0.000000 -0.193330 0.674652
33 C 3 S -0.441099 -0.597363 0.000000 -0.504086 -1.601014
34 C 3 X 0.000000 0.000000 -0.168978 0.000000 0.000000
35 C 3 Y -0.046532 0.046202 0.000000 -0.002854 -0.077604
36 C 3 Z 0.133404 0.224338 0.000000 0.208105 -0.187944
37 C 3 X 0.000000 0.000000 -0.330401 0.000000 0.000000
38 C 3 Y 0.403955 -0.603970 0.000000 0.893838 1.345787
39 C 3 Z 1.246398 1.553112 0.000000 -0.816094 -0.492862
40 C 3 XX -0.111653 -0.170847 0.000000 -0.202423 0.429910
41 C 3 YY 0.197963 -0.007593 0.000000 -0.081448 -0.414762
42 C 3 ZZ -0.086310 0.178441 0.000000 0.283871 -0.015148
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46 C 4 S -0.032494 -0.054798 0.000000 -0.100583 -0.330214
47 C 4 S -0.078238 -0.135973 0.000000 -0.193330 -0.674652
48 C 4 S 0.441099 -0.597363 0.000000 -0.504086 1.601014
49 C 4 X 0.000000 0.000000 -0.168978 0.000000 0.000000
50 C 4 Y -0.046532 -0.046202 0.000000 0.002854 -0.077604
51 C 4 Z -0.133404 0.224338 0.000000 0.208105 0.187944
52 C 4 X 0.000000 0.000000 -0.330401 0.000000 0.000000
53 C 4 Y 0.403955 0.603970 0.000000 -0.893838 1.345787
54 C 4 Z -1.246398 1.553112 0.000000 -0.816094 0.492862
55 C 4 XX 0.111653 -0.170847 0.000000 -0.202423 -0.429910
56 C 4 YY -0.197963 -0.007593 0.000000 -0.081448 0.414762
57 C 4 ZZ 0.086310 0.178441 0.000000 0.283871 0.015148
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59 C 4 XZ 0.000000 0.000000 0.270945 0.000000 0.000000
60 C 4 YZ -0.343349 0.206710 0.000000 -0.023636 0.061561
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62 N 5 S -0.037779 0.161682 0.000000 -0.696014 -0.419617
63 N 5 S -0.767966 -1.324843 0.000000 1.449554 2.014083
64 N 5 X 0.000000 0.000000 -0.119797 0.000000 0.000000
65 N 5 Y -0.020970 -0.126393 0.000000 -0.105197 -0.135008
66 N 5 Z 0.317307 0.132108 0.000000 0.139318 -0.114368
67 N 5 X 0.000000 0.000000 0.109848 0.000000 0.000000
68 N 5 Y -0.077423 -0.126818 0.000000 0.223340 0.014277
69 N 5 Z -0.201051 0.242956 0.000000 -0.405048 -0.484373
70 N 5 XX 0.010358 0.027588 0.000000 0.061833 0.073183
71 N 5 YY -0.021815 0.099621 0.000000 0.000126 -0.019417
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76 N 6 S -0.005016 0.097196 0.000000 -0.317204 0.211282
77 N 6 S 0.037779 0.161682 0.000000 -0.696014 0.419617
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81 N 6 Z -0.317307 0.132108 0.000000 0.139318 0.114368
82 N 6 X 0.000000 0.000000 0.109848 0.000000 0.000000
83 N 6 Y -0.077423 0.126818 0.000000 -0.223340 0.014277
84 N 6 Z 0.201051 0.242956 0.000000 -0.405048 0.484373
85 N 6 XX -0.010358 0.027588 0.000000 0.061833 -0.073183
86 N 6 YY 0.021815 0.099621 0.000000 0.000126 0.019417
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91 H 7 S -0.193179 0.234559 0.000000 -0.062125 0.160300
92 H 7 S -0.081164 0.087556 0.000000 -0.301121 -0.397644
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104 H 9 Y 0.142679 -0.314152 0.000000 0.259509 0.390650
105 H 9 Z 0.047249 -0.220803 0.000000 -0.089926 0.094730
106 H 10 S 0.141703 -0.274592 0.000000 0.495759 -0.090586
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108 H 10 X 0.000000 0.000000 0.339112 0.000000 0.000000
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76 77 78 79 80
1.9179 1.9402 1.9783 1.9783 2.0382
A A A A A
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8 C 1 Y 0.230756 0.000000 0.000000 2.888765 -0.009440
9 C 1 Z -0.005930 0.000000 0.000000 2.015948 4.591202
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11 C 1 YY -0.049490 0.000000 0.000000 -0.041493 -0.417152
12 C 1 ZZ -0.207798 0.000000 0.000000 0.087306 0.268411
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31 C 3 S -0.071805 0.000000 0.000000 0.025187 0.310332
32 C 3 S -0.148551 0.000000 0.000000 0.052945 0.544502
33 C 3 S 0.327022 0.000000 -0.000000 -1.623442 -6.717496
34 C 3 X 0.000000 0.044450 0.132681 0.000000 0.000000
35 C 3 Y -0.035047 0.000000 0.000000 0.043684 0.055347
36 C 3 Z 0.216913 0.000000 0.000000 0.337404 0.006677
37 C 3 X 0.000000 0.210423 0.212235 -0.000000 0.000000
38 C 3 Y 0.225524 0.000000 -0.000000 -0.948626 3.645535
39 C 3 Z 0.292254 0.000000 0.000000 1.693404 1.822939
40 C 3 XX -0.109264 0.000000 0.000000 -0.066658 0.247145
41 C 3 YY 0.224266 0.000000 -0.000000 -0.268891 -0.029643
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43 C 3 XY 0.000000 -0.047719 0.452964 -0.000000 0.000000
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2.1227 2.1669 2.1745 2.1867 2.2031
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86 87 88 89 90
2.2626 2.3173 2.3597 2.3865 2.4471
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91 92 93 94 95
2.6570 2.6959 2.7010 2.7082 2.7795
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21 C 2 Z -0.018331 -0.021500 0.000000 -0.641709 0.443717
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24 C 2 Z -0.471130 -0.099297 0.000000 -0.267559 -2.003167
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31 C 3 S -0.191657 -0.083673 0.000000 0.183954 0.048548
32 C 3 S -0.421363 -0.245406 0.000000 0.383121 0.044952
33 C 3 S 0.240890 -0.436904 0.000000 -0.206501 -2.925581
34 C 3 X 0.000000 0.000000 0.082999 0.000000 0.000000
35 C 3 Y 0.601782 -0.743190 0.000000 0.158717 0.362503
36 C 3 Z -0.451145 0.214479 0.000000 -0.027163 0.428406
37 C 3 X 0.000000 0.000000 0.212549 0.000000 0.000000
38 C 3 Y 0.096363 -0.594840 0.000000 0.148095 1.763519
39 C 3 Z -1.160775 -0.107499 0.000000 0.261365 1.001350
40 C 3 XX -0.014099 0.335348 0.000000 0.068864 0.180612
41 C 3 YY 0.260469 -0.379003 0.000000 0.253300 0.244101
42 C 3 ZZ -0.246370 0.043655 0.000000 -0.322164 -0.424713
43 C 3 XY 0.000000 0.000000 -0.480153 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.272485 0.000000 0.000000
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46 C 4 S -0.191657 0.083673 0.000000 0.183954 -0.048548
47 C 4 S -0.421363 0.245406 0.000000 0.383121 -0.044952
48 C 4 S 0.240890 0.436904 0.000000 -0.206501 2.925581
49 C 4 X 0.000000 0.000000 -0.082999 0.000000 0.000000
50 C 4 Y -0.601782 -0.743190 0.000000 -0.158717 0.362503
51 C 4 Z -0.451145 -0.214479 0.000000 -0.027163 -0.428406
52 C 4 X 0.000000 0.000000 -0.212549 0.000000 0.000000
53 C 4 Y -0.096363 -0.594840 0.000000 -0.148095 1.763519
54 C 4 Z -1.160775 0.107499 0.000000 0.261365 -1.001350
55 C 4 XX -0.014099 -0.335348 0.000000 0.068864 -0.180612
56 C 4 YY 0.260469 0.379003 0.000000 0.253300 -0.244101
57 C 4 ZZ -0.246370 -0.043655 0.000000 -0.322164 0.424713
58 C 4 XY 0.000000 0.000000 -0.480153 0.000000 0.000000
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60 C 4 YZ -0.058232 -0.121243 0.000000 -0.089932 0.258492
61 N 5 S -0.212727 0.258852 0.000000 0.049361 0.017373
62 N 5 S -0.383136 0.491636 0.000000 0.102141 0.071259
63 N 5 S 1.733876 -1.886351 0.000000 -0.099901 1.247183
64 N 5 X 0.000000 0.000000 -0.003460 0.000000 0.000000
65 N 5 Y -0.085374 0.060315 0.000000 0.139074 0.110191
66 N 5 Z -0.099303 -0.052276 0.000000 -0.116071 -0.181750
67 N 5 X 0.000000 0.000000 -0.496326 0.000000 0.000000
68 N 5 Y 0.730363 0.834555 0.000000 -0.121316 -0.659229
69 N 5 Z -0.658869 0.607621 0.000000 0.071559 -0.248255
70 N 5 XX -0.303904 0.416388 0.000000 0.014222 0.017067
71 N 5 YY -0.161859 -0.135398 0.000000 0.143141 0.037785
72 N 5 ZZ 0.465763 -0.280990 0.000000 -0.157364 -0.054852
73 N 5 XY 0.000000 0.000000 0.273480 0.000000 0.000000
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76 N 6 S -0.212727 -0.258852 0.000000 0.049361 -0.017373
77 N 6 S -0.383136 -0.491636 0.000000 0.102141 -0.071259
78 N 6 S 1.733876 1.886351 0.000000 -0.099901 -1.247183
79 N 6 X 0.000000 0.000000 0.003460 0.000000 0.000000
80 N 6 Y 0.085374 0.060315 0.000000 -0.139074 0.110191
81 N 6 Z -0.099303 0.052276 0.000000 -0.116071 0.181750
82 N 6 X 0.000000 0.000000 0.496326 0.000000 0.000000
83 N 6 Y -0.730363 0.834555 0.000000 0.121316 -0.659229
84 N 6 Z -0.658869 -0.607621 0.000000 0.071559 0.248255
85 N 6 XX -0.303904 -0.416388 0.000000 0.014222 -0.017067
86 N 6 YY -0.161859 0.135398 0.000000 0.143141 -0.037785
87 N 6 ZZ 0.465763 0.280990 0.000000 -0.157364 0.054852
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92 H 7 S -0.102113 0.502809 0.000000 -0.080727 -0.456585
93 H 7 X 0.000000 0.000000 0.211516 0.000000 0.000000
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96 H 8 S -0.363777 -0.823858 0.000000 -0.314638 0.369538
97 H 8 S -0.102113 -0.502809 0.000000 -0.080727 0.456585
98 H 8 X 0.000000 0.000000 -0.211516 0.000000 0.000000
99 H 8 Y -0.385390 -0.851741 0.000000 -0.308631 0.230647
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104 H 9 Y 0.215690 0.063476 0.000000 0.439060 0.569139
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96 97 98 99 100
2.7946 2.9455 3.0032 3.0084 3.0306
A A A A A
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2 C 1 S 0.441979 0.000000 0.412227 0.672360 0.503359
3 C 1 S -1.442447 0.000000 -4.586312 -0.897823 -0.501296
4 C 1 X 0.000000 -0.032170 0.000000 0.000000 0.000000
5 C 1 Y -0.265558 0.000000 0.448525 -0.029444 -0.390290
6 C 1 Z -0.193838 0.000000 -0.029018 0.339979 -0.260394
7 C 1 X 0.000000 -0.056258 0.000000 0.000000 0.000000
8 C 1 Y -0.065018 0.000000 0.609152 -0.293975 1.627916
9 C 1 Z -0.759952 0.000000 -2.634850 -0.156699 0.584255
10 C 1 XX 0.193147 0.000000 0.178680 0.081773 -0.073579
11 C 1 YY -0.462410 0.000000 -0.515824 -0.421149 0.879135
12 C 1 ZZ 0.269263 0.000000 0.337144 0.339377 -0.805555
13 C 1 XY 0.000000 -0.241143 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.209360 0.000000 0.000000 0.000000
15 C 1 YZ -0.113674 0.000000 -0.456105 0.096107 -0.840391
16 C 2 S 0.236576 0.000000 -0.232468 0.334462 -0.240564
17 C 2 S 0.441979 0.000000 -0.412227 0.672360 -0.503359
18 C 2 S -1.442447 0.000000 4.586312 -0.897823 0.501296
19 C 2 X 0.000000 0.032170 0.000000 0.000000 0.000000
20 C 2 Y 0.265558 0.000000 0.448525 0.029444 -0.390290
21 C 2 Z -0.193838 0.000000 0.029018 0.339979 0.260394
22 C 2 X 0.000000 0.056258 0.000000 0.000000 0.000000
23 C 2 Y 0.065018 0.000000 0.609152 0.293975 1.627916
24 C 2 Z -0.759952 0.000000 2.634850 -0.156699 -0.584255
25 C 2 XX 0.193147 0.000000 -0.178680 0.081773 0.073579
26 C 2 YY -0.462410 0.000000 0.515824 -0.421149 -0.879135
27 C 2 ZZ 0.269263 0.000000 -0.337144 0.339377 0.805555
28 C 2 XY 0.000000 -0.241143 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.209360 0.000000 0.000000 0.000000
30 C 2 YZ 0.113674 0.000000 -0.456105 -0.096107 -0.840391
31 C 3 S 0.010985 0.000000 0.078082 -0.047989 0.401768
32 C 3 S 0.169922 0.000000 0.279687 -0.094855 0.814821
33 C 3 S 2.893620 0.000000 4.466263 0.289922 -0.725762
34 C 3 X 0.000000 -0.057050 0.000000 0.000000 0.000000
35 C 3 Y 0.242246 0.000000 0.190897 -0.046623 -0.130530
36 C 3 Z 0.329581 0.000000 0.196792 0.233861 -0.343892
37 C 3 X 0.000000 0.030565 0.000000 0.000000 0.000000
38 C 3 Y -0.733414 0.000000 -1.778939 -0.025071 -0.020193
39 C 3 Z -0.133171 0.000000 -1.123173 -0.535339 1.184027
40 C 3 XX -0.600110 0.000000 -0.416571 0.042781 0.036330
41 C 3 YY 0.159911 0.000000 0.451209 0.106437 0.145652
42 C 3 ZZ 0.440200 0.000000 -0.034638 -0.149218 -0.181982
43 C 3 XY 0.000000 -0.031762 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 -0.470547 0.000000 0.000000 0.000000
45 C 3 YZ -0.277058 0.000000 -0.548503 -0.927290 0.545904
46 C 4 S 0.010985 0.000000 -0.078082 -0.047989 -0.401768
47 C 4 S 0.169922 0.000000 -0.279687 -0.094855 -0.814821
48 C 4 S 2.893620 0.000000 -4.466263 0.289922 0.725762
49 C 4 X 0.000000 0.057050 0.000000 0.000000 0.000000
50 C 4 Y -0.242246 0.000000 0.190897 0.046623 -0.130530
51 C 4 Z 0.329581 0.000000 -0.196792 0.233861 0.343892
52 C 4 X 0.000000 -0.030565 0.000000 0.000000 0.000000
53 C 4 Y 0.733414 0.000000 -1.778939 0.025071 -0.020193
54 C 4 Z -0.133171 0.000000 1.123173 -0.535339 -1.184027
55 C 4 XX -0.600110 0.000000 0.416571 0.042781 -0.036330
56 C 4 YY 0.159911 0.000000 -0.451209 0.106437 -0.145652
57 C 4 ZZ 0.440200 0.000000 0.034638 -0.149218 0.181982
58 C 4 XY 0.000000 -0.031762 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.470547 0.000000 0.000000 0.000000
60 C 4 YZ 0.277058 0.000000 -0.548503 0.927290 0.545904
61 N 5 S 0.249006 0.000000 0.364211 -0.254639 0.185650
62 N 5 S 0.476530 0.000000 0.640496 -0.567701 0.405760
63 N 5 S -1.705347 0.000000 -4.046692 0.440449 -0.240950
64 N 5 X 0.000000 -0.004540 0.000000 0.000000 0.000000
65 N 5 Y -0.350616 0.000000 0.005505 0.130517 0.074453
66 N 5 Z 0.211676 0.000000 0.168352 0.228022 -0.209211
67 N 5 X 0.000000 -0.096930 0.000000 0.000000 0.000000
68 N 5 Y -0.086206 0.000000 1.548443 0.054004 -0.770407
69 N 5 Z 0.704390 0.000000 1.245588 0.044074 0.400038
70 N 5 XX 0.434455 0.000000 0.564892 -0.050528 -0.013609
71 N 5 YY -0.262333 0.000000 -0.099341 0.510950 0.152803
72 N 5 ZZ -0.172122 0.000000 -0.465551 -0.460422 -0.139195
73 N 5 XY 0.000000 0.845715 0.000000 0.000000 0.000000
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76 N 6 S 0.249006 0.000000 -0.364211 -0.254639 -0.185650
77 N 6 S 0.476530 0.000000 -0.640496 -0.567701 -0.405760
78 N 6 S -1.705347 0.000000 4.046692 0.440449 0.240950
79 N 6 X 0.000000 0.004540 0.000000 0.000000 0.000000
80 N 6 Y 0.350616 0.000000 0.005505 -0.130517 0.074453
81 N 6 Z 0.211676 0.000000 -0.168352 0.228022 0.209211
82 N 6 X 0.000000 0.096930 0.000000 0.000000 0.000000
83 N 6 Y 0.086206 0.000000 1.548443 -0.054004 -0.770407
84 N 6 Z 0.704390 0.000000 -1.245588 0.044074 -0.400038
85 N 6 XX 0.434455 0.000000 -0.564892 -0.050528 0.013609
86 N 6 YY -0.262333 0.000000 0.099341 0.510950 -0.152803
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90 N 6 YZ -0.303602 0.000000 -0.180183 0.000020 -0.038746
91 H 7 S -0.483492 0.000000 -0.530860 0.038267 -0.147266
92 H 7 S -0.119269 0.000000 0.180523 0.043960 -0.048477
93 H 7 X 0.000000 0.054335 0.000000 0.000000 0.000000
94 H 7 Y 0.505262 0.000000 0.542934 -0.100293 0.202970
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96 H 8 S -0.483492 0.000000 0.530860 0.038267 0.147266
97 H 8 S -0.119269 0.000000 -0.180523 0.043960 0.048477
98 H 8 X 0.000000 -0.054335 0.000000 0.000000 0.000000
99 H 8 Y -0.505262 0.000000 0.542934 0.100293 0.202970
100 H 8 Z 0.141954 0.000000 -0.411708 0.517394 0.244101
101 H 9 S -0.122585 0.000000 -0.460203 0.077069 -0.343017
102 H 9 S -0.124827 0.000000 -0.592527 0.090932 -0.145369
103 H 9 X 0.000000 -0.004572 0.000000 0.000000 0.000000
104 H 9 Y 0.322394 0.000000 0.220891 0.197464 -0.451061
105 H 9 Z 0.063829 0.000000 -0.135653 0.125713 -0.596823
106 H 10 S -0.122585 0.000000 0.460203 0.077069 0.343017
107 H 10 S -0.124827 0.000000 0.592527 0.090932 0.145369
108 H 10 X 0.000000 0.004572 0.000000 0.000000 0.000000
109 H 10 Y -0.322394 0.000000 0.220891 -0.197464 -0.451061
110 H 10 Z 0.063829 0.000000 0.135653 0.125713 0.596823
101 102 103 104
3.2051 3.3110 3.4593 3.9123
A A A A
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3 C 1 S -0.710762 -2.094437 -3.872343 -0.361748
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5 C 1 Y 0.026359 -0.155039 -0.287522 -0.178726
6 C 1 Z 0.395546 0.206768 -0.034570 0.338136
7 C 1 X 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.119328 0.992349 0.406600 -0.409329
9 C 1 Z -0.013444 -0.238853 -1.574433 0.210039
10 C 1 XX 0.222632 0.320663 0.322696 0.205971
11 C 1 YY 0.360385 -0.036525 0.228424 0.429914
12 C 1 ZZ -0.583017 -0.284138 -0.551121 -0.635885
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.485492 0.546164 0.518916 1.402383
16 C 2 S -0.061361 -0.028937 -0.029770 -0.083534
17 C 2 S -0.169823 0.017024 0.032481 -0.124703
18 C 2 S -0.710762 2.094437 3.872343 0.361748
19 C 2 X 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.026359 -0.155039 -0.287522 -0.178726
21 C 2 Z 0.395546 -0.206768 0.034570 -0.338136
22 C 2 X 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.119328 0.992349 0.406600 -0.409329
24 C 2 Z -0.013444 0.238853 1.574433 -0.210039
25 C 2 XX 0.222632 -0.320663 -0.322696 -0.205971
26 C 2 YY 0.360385 0.036525 -0.228424 -0.429914
27 C 2 ZZ -0.583017 0.284138 0.551121 0.635885
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.485492 0.546164 0.518916 1.402383
31 C 3 S 0.125100 0.179095 -0.060004 -0.059407
32 C 3 S 0.322107 0.450618 -0.036041 -0.140874
33 C 3 S 1.166452 1.702756 3.070873 -0.169013
34 C 3 X 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.474463 -0.247540 0.147039 0.326118
36 C 3 Z 0.090850 0.533541 0.033356 0.013637
37 C 3 X 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.074585 -0.538404 -1.548939 0.546383
39 C 3 Z -0.049390 0.905074 -0.913903 -0.364564
40 C 3 XX -0.316536 -0.237856 -0.338983 0.015515
41 C 3 YY 1.143406 0.087962 0.352738 1.092959
42 C 3 ZZ -0.826871 0.149894 -0.013755 -1.108474
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.264111 -0.118882 0.564592 0.205109
46 C 4 S 0.125100 -0.179095 0.060004 0.059407
47 C 4 S 0.322107 -0.450618 0.036041 0.140874
48 C 4 S 1.166452 -1.702756 -3.070873 0.169013
49 C 4 X 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.474463 -0.247540 0.147039 0.326118
51 C 4 Z 0.090850 -0.533541 -0.033356 -0.013637
52 C 4 X 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.074585 -0.538404 -1.548939 0.546383
54 C 4 Z -0.049390 -0.905074 0.913903 0.364564
55 C 4 XX -0.316536 0.237856 0.338983 -0.015515
56 C 4 YY 1.143406 -0.087962 -0.352738 -1.092959
57 C 4 ZZ -0.826871 -0.149894 0.013755 1.108474
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.264111 -0.118882 0.564592 0.205109
61 N 5 S 0.190776 0.165548 0.392955 -0.016475
62 N 5 S 0.384944 0.325245 0.639924 0.047769
63 N 5 S -0.442239 -0.949178 -4.151041 1.299744
64 N 5 X 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.146846 -0.117689 0.407045 0.022970
66 N 5 Z -0.165452 0.046713 -0.078744 -0.100224
67 N 5 X 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.073216 -1.371817 2.151066 -0.006006
69 N 5 Z 0.276640 0.974401 0.458383 -0.207330
70 N 5 XX 0.137472 0.171163 0.567296 -0.253469
71 N 5 YY 0.152715 0.400146 -1.044178 0.522661
72 N 5 ZZ -0.290187 -0.571309 0.476882 -0.269192
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ -0.196167 0.773127 0.016725 -0.698998
76 N 6 S 0.190776 -0.165548 -0.392955 0.016475
77 N 6 S 0.384944 -0.325245 -0.639924 -0.047769
78 N 6 S -0.442239 0.949178 4.151041 -1.299744
79 N 6 X 0.000000 0.000000 0.000000 0.000000
80 N 6 Y -0.146846 -0.117689 0.407045 0.022970
81 N 6 Z -0.165452 -0.046713 0.078744 0.100224
82 N 6 X 0.000000 0.000000 0.000000 0.000000
83 N 6 Y -0.073216 -1.371817 2.151066 -0.006006
84 N 6 Z 0.276640 -0.974401 -0.458383 0.207330
85 N 6 XX 0.137472 -0.171163 -0.567296 0.253469
86 N 6 YY 0.152715 -0.400146 1.044178 -0.522661
87 N 6 ZZ -0.290187 0.571309 -0.476882 0.269192
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.196167 0.773127 0.016725 -0.698998
91 H 7 S -1.129803 -0.141760 -0.390936 -0.814509
92 H 7 S -0.233452 -0.013952 0.245883 -0.168248
93 H 7 X 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.804526 0.095559 0.410383 0.433750
95 H 7 Z 0.018646 -0.051021 -0.224914 0.063632
96 H 8 S -1.129803 0.141760 0.390936 0.814509
97 H 8 S -0.233452 0.013952 -0.245883 0.168248
98 H 8 X 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.804526 0.095559 0.410383 0.433750
100 H 8 Z 0.018646 0.051021 0.224914 -0.063632
101 H 9 S 0.694608 0.615948 0.631163 1.104091
102 H 9 S 0.138804 -0.005609 -0.227877 0.184594
103 H 9 X 0.000000 0.000000 0.000000 0.000000
104 H 9 Y -0.431517 -0.228010 -0.259723 -0.303438
105 H 9 Z 0.321706 0.408249 0.383943 0.539649
106 H 10 S 0.694608 -0.615948 -0.631163 -1.104091
107 H 10 S 0.138804 0.005609 0.227877 -0.184594
108 H 10 X 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.431517 -0.228010 -0.259723 -0.303438
110 H 10 Z 0.321706 -0.408249 -0.383943 -0.539649
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.90 TOTAL CPU TIME = 4.4 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 94.40%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00438 1.86672
2 C 1 S 0.66524 0.48165
3 C 1 S 0.45333 0.27007
4 C 1 X 0.51403 0.45844
5 C 1 Y 0.75952 0.67279
6 C 1 Z 0.74203 0.64947
7 C 1 X 0.42686 0.44619
8 C 1 Y 0.19172 0.30880
9 C 1 Z 0.20532 0.33917
10 C 1 XX 0.01829 0.08518
11 C 1 YY 0.01002 0.18748
12 C 1 ZZ 0.01241 0.18530
13 C 1 XY 0.00787 0.02672
14 C 1 XZ 0.03101 0.01532
15 C 1 YZ 0.00000 0.07984
16 C 2 S 2.00438 1.86672
17 C 2 S 0.66524 0.48165
18 C 2 S 0.45333 0.27007
19 C 2 X 0.51403 0.45844
20 C 2 Y 0.75952 0.67279
21 C 2 Z 0.74203 0.64947
22 C 2 X 0.42686 0.44619
23 C 2 Y 0.19172 0.30880
24 C 2 Z 0.20532 0.33917
25 C 2 XX 0.01829 0.08518
26 C 2 YY 0.01002 0.18748
27 C 2 ZZ 0.01241 0.18530
28 C 2 XY 0.00787 0.02672
29 C 2 XZ 0.03101 0.01532
30 C 2 YZ 0.00000 0.07984
31 C 3 S 2.00394 1.86959
32 C 3 S 0.67679 0.48872
33 C 3 S 0.37805 0.27022
34 C 3 X 0.51975 0.46988
35 C 3 Y 0.73433 0.65169
36 C 3 Z 0.73814 0.65151
37 C 3 X 0.40853 0.43391
38 C 3 Y 0.17933 0.34151
39 C 3 Z 0.11041 0.27864
40 C 3 XX 0.03822 0.08422
41 C 3 YY 0.01066 0.20022
42 C 3 ZZ 0.00725 0.21303
43 C 3 XY 0.01797 0.01129
44 C 3 XZ 0.03194 0.04030
45 C 3 YZ 0.00000 0.07023
46 C 4 S 2.00394 1.86959
47 C 4 S 0.67679 0.48872
48 C 4 S 0.37805 0.27022
49 C 4 X 0.51975 0.46988
50 C 4 Y 0.73433 0.65169
51 C 4 Z 0.73814 0.65151
52 C 4 X 0.40853 0.43391
53 C 4 Y 0.17933 0.34151
54 C 4 Z 0.11041 0.27864
55 C 4 XX 0.03822 0.08422
56 C 4 YY 0.01066 0.20022
57 C 4 ZZ 0.00725 0.21303
58 C 4 XY 0.01797 0.01129
59 C 4 XZ 0.03194 0.04030
60 C 4 YZ 0.00000 0.07023
61 N 5 S 2.00339 1.89835
62 N 5 S 0.79946 0.58574
63 N 5 S 0.79189 0.40664
64 N 5 X 0.57156 0.52503
65 N 5 Y 0.73109 0.66922
66 N 5 Z 0.93140 0.87336
67 N 5 X 0.48635 0.51322
68 N 5 Y 0.28211 0.39953
69 N 5 Z 0.53816 0.56161
70 N 5 XX 0.01571 0.15299
71 N 5 YY 0.01315 0.20031
72 N 5 ZZ 0.00910 0.18067
73 N 5 XY 0.00788 0.01714
74 N 5 XZ 0.01519 0.00997
75 N 5 YZ 0.00000 0.03619
76 N 6 S 2.00339 1.89835
77 N 6 S 0.79946 0.58574
78 N 6 S 0.79189 0.40664
79 N 6 X 0.57156 0.52503
80 N 6 Y 0.73109 0.66922
81 N 6 Z 0.93140 0.87336
82 N 6 X 0.48635 0.51322
83 N 6 Y 0.28211 0.39953
84 N 6 Z 0.53816 0.56161
85 N 6 XX 0.01571 0.15299
86 N 6 YY 0.01315 0.20031
87 N 6 ZZ 0.00910 0.18067
88 N 6 XY 0.00788 0.01714
89 N 6 XZ 0.01519 0.00997
90 N 6 YZ 0.00000 0.03619
91 H 7 S 0.76186 0.60838
92 H 7 S 0.15620 0.23753
93 H 7 X 0.00508 0.01627
94 H 7 Y 0.02308 0.04349
95 H 7 Z 0.00334 0.01213
96 H 8 S 0.76186 0.60838
97 H 8 S 0.15620 0.23753
98 H 8 X 0.00508 0.01627
99 H 8 Y 0.02308 0.04349
100 H 8 Z 0.00334 0.01213
101 H 9 S 0.75740 0.59331
102 H 9 S 0.16700 0.23751
103 H 9 X 0.00536 0.01632
104 H 9 Y 0.00929 0.02227
105 H 9 Z 0.01762 0.03470
106 H 10 S 0.75740 0.59331
107 H 10 S 0.16700 0.23751
108 H 10 X 0.00536 0.01632
109 H 10 Y 0.00929 0.02227
110 H 10 Z 0.01762 0.03470
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7733864
2 0.5591002 4.7733864
3 0.4970215 -0.0626358 4.5707410
4 -0.0626358 0.4970215 -0.0244678 4.5707410
5 -0.0480009 -0.0216078 0.5614941 -0.0928368 6.4710577
6 -0.0216078 -0.0480009 -0.0928368 0.5614941 0.3404951
7 -0.0467252 0.0052644 0.4293747 -0.0007536 -0.0214827
8 0.0052644 -0.0467252 -0.0007536 0.4293747 0.0035954
9 0.4241456 -0.0379131 -0.0272128 0.0045954 0.0041347
10 -0.0379131 0.4241456 0.0045954 -0.0272128 -0.0004224
6 7 8 9 10
6 6.4710577
7 0.0035954 0.5861324
8 -0.0214827 0.0000345 0.5861324
9 -0.0004224 -0.0057965 -0.0000895 0.6031288
10 0.0041347 -0.0000895 -0.0057965 -0.0079060 0.6031288
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.042035 -0.042035 6.073155 -0.073155
2 C 6.042035 -0.042035 6.073155 -0.073155
3 C 5.855320 0.144680 6.074957 -0.074957
4 C 5.855320 0.144680 6.074957 -0.074957
5 N 7.196426 -0.196426 7.029989 -0.029989
6 N 7.196426 -0.196426 7.029989 -0.029989
7 H 0.949554 0.050446 0.917793 0.082207
8 H 0.949554 0.050446 0.917793 0.082207
9 H 0.956664 0.043336 0.904106 0.095894
10 H 0.956664 0.043336 0.904106 0.095894
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04
2 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04
3 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86
4 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86
5 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20
6 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.377 1.525 1 3 1.395 1.361 1 6 2.762 0.091
1 9 1.079 0.981 2 4 1.395 1.361 2 5 2.762 0.091
2 10 1.079 0.981 3 4 2.638 0.084 3 5 1.332 1.567
3 7 1.080 0.987 4 6 1.332 1.567 4 8 1.080 0.987
5 6 1.336 1.305
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.947 3.947 -0.000
2 C 3.947 3.947 -0.000
3 C 3.995 3.995 -0.000
4 C 3.995 3.995 0.000
5 N 2.987 2.987 -0.000
6 N 2.987 2.987 0.000
7 H 0.989 0.989 -0.000
8 H 0.989 0.989 0.000
9 H 0.985 0.985 -0.000
10 H 0.985 0.985 -0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000000 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -4.289193 4.289193
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.4 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 93.42%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CC(Q)
TOTAL NUMBER OF MOS = 104
NUMBER OF OCCUPIED MOS = 21
NUMBER OF FROZEN CORE MOS = 6
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 6
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104
TOTAL NUMBER OF MOLECULAR ORBITALS = 104
TOTAL NUMBER OF ATOMIC ORBITALS = 110
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 = -321.5059071956
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 65932622
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 33026672 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 2.81 SECONDS.
PASS # 2 TOOK 3.55 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3052895
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.9 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 96.54%
-----------------------
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
CCSD[T]
CCSD(T)
R-CCSD[T]
R-CCSD(T)
CR-CCSD[T]
CR-CCSD(T)
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
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 39483303 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
3052895 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
2174 [IJ|KL] TYPE, 40885 [AJ|KL] TYPE,
111834 [AB|IJ] TYPE, 205412 [IA|BJ] TYPE,
1128414 [AB|CI] TYPE, 1564176 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 1.70 TOTAL CPU TIME = 12.6 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 96.92%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.8327984750 CONV.: 1.8587E-02
ITER: 2 CCSD CORR. ENERGY: -0.8546528180 CONV.: -1.0405E-02
ITER: 3 CCSD CORR. ENERGY: -0.8555017001 CONV.: -3.1327E-03
ITER: 4 CCSD CORR. ENERGY: -0.8578220094 CONV.: 1.7087E-02
ITER: 5 CCSD CORR. ENERGY: -0.8579258751 CONV.: 1.6827E-02
ITER: 6 CCSD CORR. ENERGY: -0.8593833500 CONV.: 1.3316E-02
ITER: 7 CCSD CORR. ENERGY: -0.8640540421 CONV.: 1.8426E-03
ITER: 8 CCSD CORR. ENERGY: -0.8648463885 CONV.: -3.5178E-04
ITER: 9 CCSD CORR. ENERGY: -0.8648641495 CONV.: -1.0782E-04
ITER: 10 CCSD CORR. ENERGY: -0.8648774420 CONV.: -5.8230E-05
ITER: 11 CCSD CORR. ENERGY: -0.8648732918 CONV.: -2.6437E-05
ITER: 12 CCSD CORR. ENERGY: -0.8648752188 CONV.: -1.1797E-05
ITER: 13 CCSD CORR. ENERGY: -0.8648742949 CONV.: -7.4383E-06
ITER: 14 CCSD CORR. ENERGY: -0.8648743306 CONV.: -2.6238E-06
ITER: 15 CCSD CORR. ENERGY: -0.8648744073 CONV.: -1.1029E-06
ITER: 16 CCSD CORR. ENERGY: -0.8648744643 CONV.: -1.7349E-07
ITER: 17 CCSD CORR. ENERGY: -0.8648744940 CONV.: -1.1908E-07
ITER: 18 CCSD CORR. ENERGY: -0.8648744905 CONV.: -4.0235E-08
ITER: 19 CCSD CORR. ENERGY: -0.8648744943 CONV.: -4.0235E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.8387405420
CCSD CORRELATION ENERGY: -0.8648744943
T1 DIAGNOSTIC = 0.01129173
NORM OF THE T1 VECTOR= 0.06184733
NORM OF THE T2 VECTOR= 0.51924980
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS 0.021373 FOR I= 21 -> A= 38
T1 AMPLITUDE IS 0.016116 FOR I= 20 -> A= 53
T1 AMPLITUDE IS -0.014211 FOR I= 20 -> A= 36
T1 AMPLITUDE IS -0.013366 FOR I= 19 -> A= 37
T1 AMPLITUDE IS -0.013322 FOR I= 19 -> A= 29
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.091779 FOR I,J= 20 20 -> A,B= 22 22
T2 AMPLITUDE IS -0.083743 FOR I,J= 21 21 -> A,B= 23 23
T2 AMPLITUDE IS 0.053923 FOR I,J= 20 21 -> A,B= 23 22
T2 AMPLITUDE IS -0.042836 FOR I,J= 21 21 -> A,B= 22 22
T2 AMPLITUDE IS 0.040387 FOR I,J= 17 21 -> A,B= 23 28
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 = 70.66 TOTAL CPU TIME = 83.2 ( 1.4 MIN)
TOTAL WALL CLOCK TIME= 83.9 SECONDS, CPU UTILIZATION IS 99.20%
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS.
MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS.
MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS
SUMMARY OF RESULTS
REFERENCE ENERGY: -262.6698734554
MBPT(2) ENERGY: -263.5086139974 CORR.E= -0.8387405420
CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943
CCSD[T] ENERGY: -263.5750081022 CORR.E= -0.9051346468
CCSD(T) ENERGY: -263.5739685173 CORR.E= -0.9040950620
R-CCSD[T] ENERGY: -263.5647306034 CORR.E= -0.8948571481
R-CCSD(T) ENERGY: -263.5639261215 CORR.E= -0.8940526661
CR-CCSD[T] ENERGY: -263.5616048918 CORR.E= -0.8917314365
CR-CCSD(T) ENERGY: -263.5608473759 CORR.E= -0.8909739205
R-CCSD[T] DENOMINATOR 1.3427814910
R-CCSD(T) DENOMINATOR 1.3441749490
CCSD(TQ),B ENERGY: -263.5744545990 CORR.E= -0.9045811436
R1-CCSD(TQ),A ENERGY: -263.5632356454 CORR.E= -0.8933621901
R1-CCSD(TQ),B ENERGY: -263.5632427278 CORR.E= -0.8933692724
R2-CCSD(TQ),A ENERGY: -263.5638313386 CORR.E= -0.8939578832
R2-CCSD(TQ),B ENERGY: -263.5636020954 CORR.E= -0.8937286400
CR-CCSD(TQ),A ENERGY: -263.5638428171 CORR.E= -0.8939693617
CR-CCSD(TQ),B ENERGY: -263.5636548399 CORR.E= -0.8937813845
CCSD(TQ),A DENOMINATOR 1.3904565595
CCSD(TQ),B DENOMINATOR 1.3934710819
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5636548399
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
STEP CPU TIME = 1460.10 TOTAL CPU TIME = 1543.3 ( 25.7 MIN)
TOTAL WALL CLOCK TIME= 1552.4 SECONDS, CPU UTILIZATION IS 99.42%
39483401 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:21:20 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 1475.378 + 67.981 = 1543.359
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-4.local were:
-rw-rw-r-- 1 scemama scemama 187227 Jul 26 15:55 /state/partition1/1174825/pyridazine.dat
-rw-rw-r-- 1 scemama scemama 1040 Jul 26 15:55 /state/partition1/1174825/pyridazine.F05
-rw-rw-r-- 1 scemama scemama 109089696 Jul 26 15:55 /state/partition1/1174825/pyridazine.F08
-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 15:55 /state/partition1/1174825/pyridazine.F09
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:21 /state/partition1/1174825/pyridazine.F10
-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:11 /state/partition1/1174825/pyridazine.F41
-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:11 /state/partition1/1174825/pyridazine.F42
-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:20 /state/partition1/1174825/pyridazine.F43
-rw-rw-r-- 1 scemama scemama 199880800 Jul 26 16:11 /state/partition1/1174825/pyridazine.F61
-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 15:56 /state/partition1/1174825/pyridazine.F70
-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 15:56 /state/partition1/1174825/pyridazine.F71
-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 15:55 /state/partition1/1174825/pyridazine.F72
-rw-rw-r-- 1 scemama scemama 39840 Jul 26 15:57 /state/partition1/1174825/pyridazine.F73
-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 15:57 /state/partition1/1174825/pyridazine.F74
-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 15:58 /state/partition1/1174825/pyridazine.F75
-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 15:58 /state/partition1/1174825/pyridazine.F76
-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 15:58 /state/partition1/1174825/pyridazine.F77
-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:11 /state/partition1/1174825/pyridazine.F79
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:56 /state/partition1/1174825/pyridazine.F85
-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:11 /state/partition1/1174825/pyridazine.F86
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