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FHF-course_slim.out
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----- GAMESS execution script 'rungms' -----
This job is running on host comet-03-16.sdsc.edu
under operating system Linux at Wed Jan 20 12:30:56 PST 2021
SLURM has assigned the following compute nodes to this run:
comet-03-16
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
scratch 202115200 67456 202047744 1% /scratch
GAMESS temporary binary files will be written to /scratch/ccompute/37903759
GAMESS supplementary output files will be written to /oasis/projects/nsf/ssu104/ccompute/prod/236775
Copying input file 236775.inp to your run's scratch directory...
The generated host list is
comet-03-16.sdsc.edu:cpus=6
Distributed Data Interface kickoff program.
Initiating 6 compute processes on 1 nodes to run the following command:
/home/ccompute/gamess-2019R1-ddi/gamess.00.x 236775
******************************************************
* GAMESS VERSION = 30 JUN 2019 (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 LINUX 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,
COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN,
WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA,
TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, BUU PHAM,
SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK LEANG, 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, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH
UNIVERSITY OF MINNESOTA:
YINAN SHU
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, JUNJI SEINO,
YUYA NAKAJIMA, 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: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES:
IGOR S. GERASIMOV
PARALLEL VERSION RUNNING ON 6 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Wed Jan 20 12:31:02 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by MacMolPlt 7.5
INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=SURFACE EXETYP=RUN MAXIT=200 ICHARG=-1 MULT=1
INPUT CARD> ISPHER=1 $END
INPUT CARD> $SURF IVEC1(1)=2,1 IGRP1=1 DISP1=0.2 ORIG1=-0.4 NDISP1=30 $END
INPUT CARD> $SURF IVEC2(1)=2,3 IGRP2=3 DISP2=0.2 ORIG2=-0.4 NDISP2=30 $END
INPUT CARD> $SYSTEM TIMLIM=2879 MEMORY=250000000 $END
INPUT CARD> $BASIS GBASIS=ACCT $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $DATA
INPUT CARD>FHF- linear surface course
INPUT CARD>C1
INPUT CARD>F 9.0 -0.95471 0.00000 -0.00000
INPUT CARD>H 1.0 0.00000 0.00000 0.00000
INPUT CARD>F 9.0 0.95471 0.00000 0.00000
INPUT CARD> $END
250000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=ACCT IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
FHF- linear surface course
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
F 9.0 -1.8041402977 0.0000000000 -0.0000000000
H 1.0 0.0000000000 0.0000000000 0.0000000000
F 9.0 1.8041402977 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 F 2 H 3 F
1 F 0.0000000 0.9547100 * 1.9094200 *
2 H 0.9547100 * 0.0000000 0.9547100 *
3 F 1.9094200 * 0.9547100 * 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)
F
1 S 1 19500.0000000 0.000519371600
1 S 2 2923.0000000 0.004018727387
1 S 3 664.5000000 0.020692911859
1 S 4 187.5000000 0.080937968612
1 S 5 60.6200000 0.236062075041
1 S 6 21.4200000 0.443434759512
1 S 7 7.9500000 0.358503673552
1 S 8 0.8815000 -0.008084577247
2 S 9 19500.0000000 -0.000199591153
2 S 10 2923.0000000 -0.001555787449
2 S 11 664.5000000 -0.008046764688
2 S 12 187.5000000 -0.032558946542
2 S 13 60.6200000 -0.101765899400
2 S 14 21.4200000 -0.238844079709
2 S 15 7.9500000 -0.301573702586
2 S 16 0.8815000 1.032147264620
3 S 17 2.2570000 1.000000000000
4 S 18 0.3041000 1.000000000000
5 P 19 43.8800000 0.041904620686
5 P 20 9.9260000 0.262697841725
5 P 21 2.9300000 0.797759373475
6 P 22 0.9132000 1.000000000000
7 P 23 0.2672000 1.000000000000
8 D 24 3.1070000 1.000000000000
9 D 25 0.8550000 1.000000000000
10 F 26 1.9170000 1.000000000000
11 S 27 0.0915800 1.000000000000
12 P 28 0.0736100 1.000000000000
13 D 29 0.2920000 1.000000000000
14 F 30 0.7240000 1.000000000000
H
15 S 31 33.8700000 0.025494863235
15 S 32 5.0950000 0.190362765893
15 S 33 1.1590000 0.852162022245
16 S 34 0.3258000 1.000000000000
17 S 35 0.1027000 1.000000000000
18 P 36 1.4070000 1.000000000000
19 P 37 0.3880000 1.000000000000
20 D 38 1.0570000 1.000000000000
21 S 39 0.0252600 1.000000000000
22 P 40 0.1020000 1.000000000000
23 D 41 0.2470000 1.000000000000
F
24 S 42 19500.0000000 0.000519371600
24 S 43 2923.0000000 0.004018727387
24 S 44 664.5000000 0.020692911859
24 S 45 187.5000000 0.080937968612
24 S 46 60.6200000 0.236062075041
24 S 47 21.4200000 0.443434759512
24 S 48 7.9500000 0.358503673552
24 S 49 0.8815000 -0.008084577247
25 S 50 19500.0000000 -0.000199591153
25 S 51 2923.0000000 -0.001555787449
25 S 52 664.5000000 -0.008046764688
25 S 53 187.5000000 -0.032558946542
25 S 54 60.6200000 -0.101765899400
25 S 55 21.4200000 -0.238844079709
25 S 56 7.9500000 -0.301573702586
25 S 57 0.8815000 1.032147264620
26 S 58 2.2570000 1.000000000000
27 S 59 0.3041000 1.000000000000
28 P 60 43.8800000 0.041904620686
28 P 61 9.9260000 0.262697841725
28 P 62 2.9300000 0.797759373475
29 P 63 0.9132000 1.000000000000
30 P 64 0.2672000 1.000000000000
31 D 65 3.1070000 1.000000000000
32 D 66 0.8550000 1.000000000000
33 F 67 1.9170000 1.000000000000
34 S 68 0.0915800 1.000000000000
35 P 69 0.0736100 1.000000000000
36 D 70 0.2920000 1.000000000000
37 F 71 0.7240000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 37
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 135
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 = 20
CHARGE OF MOLECULE = -1
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10
NUMBER OF OCCUPIED ORBITALS (BETA ) = 10
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 32.4254161793
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
$CONTRL OPTIONS
---------------
SCFTYP=UHF RUNTYP=SURFACE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= -1 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= 250000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 6 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS.
TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS.
PARALL= T 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
SOSCF IN EFFECT
DIIS or SOSCF will be reset if energy rises
ORBITAL PRINTING OPTION: NPREO= 1 135 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T 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 115
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 115
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 0.65%
---------------------------
POTENTIAL SURFACE MAP INPUT
---------------------------
JOB 1 IS RUNTYP=ENERGY SCFTYP=UHF CITYP=NONE
MPLEVL= 0 CCTYP=NONE DFTTYP=NONE
COORD 1 LYING ALONG ATOM PAIR 2 1
HAS ORIGIN=-0.400, DISPLACEMENT= 0.200 AND 30 STEPS.
GROUP 1 CONTAINS 1 ATOMS:
1
COORD 2 LYING ALONG ATOM PAIR 2 3
HAS ORIGIN=-0.400, DISPLACEMENT= 0.200 AND 30 STEPS.
GROUP 2 CONTAINS 1 ATOMS:
3
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
F 9.0 -1.0482499026 0.0000000000 0.0000000000
H 1.0 0.0000000000 0.0000000000 0.0000000000
F 9.0 1.0482499026 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 F 2 H 3 F
1 F 0.0000000 0.5547100 * 1.1094200 *
2 H 0.5547100 * 0.0000000 0.5547100 *
3 F 1.1094200 * 0.5547100 * 0.0000000
* ... LESS THAN 3.000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 0.81%
-------------
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 133344 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 135
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 20
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 115
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A 16=A
17=A 18=A 19=A 20=A
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A 16=A
17=A 18=A 19=A 20=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 1.07%
----------------------
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
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 1.15%
---------------------------
UHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 55.8073030602
MAXIT =200 NPUNCH= 2 MULT= 1
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY MATRIX CONV= 2.00E-05
SOSCF WILL OPTIMIZE 1050 ALPHA AND 1050 BETA ROTATION ANGLES.
SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF ITERS= 254616 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 9180 INTEGRALS, T= 0.00
NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 -196.3865417572 -196.3865417572 229.167131333 0.000000000 10630644 0
---------------START SECOND ORDER SCF---------------
2 1 -196.8771669567 -0.4906251995 197.990994614 0.228747528 10630644 0
3 2 -197.2092601434 -0.3320931867 10.640477519 0.141874275 10630644 0
4 3 -197.4520857892 -0.2428256458 4.401954032 0.044814160 10630644 0
5 4 -197.4657068518 -0.0136210626 3.216341515 0.027535096 10630643 1
6 5 -197.4728787648 -0.0071719130 1.514676147 0.006067013 10630643 1
7 6 -197.4734395507 -0.0005607859 0.823015628 0.002677603 10630586 19
8 7 -197.4735418116 -0.0001022609 0.071988209 0.000822291 10630517 32
9 8 -197.4735473238 -0.0000055122 0.033373434 0.000232459 10630286 72
10 9 -197.4735480210 -0.0000006971 0.004914857 0.000058820 10629839 115
11 10 -197.4735480950 -0.0000000740 0.004362029 0.000019609 10628307 293
12 11 -197.4735481005 -0.0000000056 0.000383357 0.000003645 10617478 777
13 12 -197.4735481006 -0.0000000000 0.000072178 0.000001047 10587872 1816
14 13 -197.4735481005 0.0000000000 0.000039606 0.000000207 10547204 3207
15 14 -197.4735481001 0.0000000004 0.000002679 0.000000031 10325667 7328
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.3 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.3, LAST ITERATION= 0.3
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -197.4735481001 AFTER 15 ITERATIONS
--------------------
SPIN SZ = 0.000
S-SQUARED = -0.000
--------------------
LZ VALUE ANALYSIS FOR THE MOS
----------------------------------------
MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 6 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 8 ( 7) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 9 ( 7) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 16 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 17 ( 14) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 18 ( 14) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 22 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 23 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 25 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 26 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 27 ( 21) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 28 ( 21) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 30 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 31 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 34 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 35 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 36 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 37 ( 27) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 38 ( 27) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 39 ( 28) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 40 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 41 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 42 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 43 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 44 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 45 ( 32) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 46 ( 32) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 47 ( 33) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 48 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 49 ( 35) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 50 ( 35) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 51 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 52 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 53 ( 37) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 54 ( 38) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 55 ( 38) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 56 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 57 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 58 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 59 ( 41) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 60 ( 42) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 61 ( 42) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 62 ( 43) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 63 ( 43) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 64 ( 44) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 65 ( 44) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 66 ( 45) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 67 ( 45) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 68 ( 46) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 69 ( 47) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 70 ( 47) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 71 ( 48) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 72 ( 49) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 73 ( 49) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 74 ( 50) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 75 ( 51) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 76 ( 51) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 77 ( 52) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 78 ( 52) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 79 ( 53) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 80 ( 54) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 81 ( 54) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 82 ( 55) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 83 ( 55) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 84 ( 56) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 85 ( 56) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 86 ( 57) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 87 ( 58) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 88 ( 59) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 89 ( 59) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 90 ( 60) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 91 ( 60) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 92 ( 61) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 93 ( 61) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 94 ( 62) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 95 ( 63) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 96 ( 63) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 97 ( 64) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 98 ( 64) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 99 ( 65) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 100 ( 65) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 101 ( 66) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 102 ( 67) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 103 ( 67) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 104 ( 68) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 105 ( 69) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 106 ( 69) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 107 ( 70) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 108 ( 71) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 109 ( 72) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 110 ( 72) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 111 ( 73) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 112 ( 73) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%)
MO 113 ( 74) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 114 ( 75) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 115 ( 76) HAS LZ(WEIGHT)= 0.00(100.0%)
----- ALPHA SET -----
------------
EIGENVECTORS
------------
1 2 3 4 5
-26.5638 -26.5631 -2.6810 -1.5435 -1.1407
A A A A A
1 F 1 S 0.691049 0.691720 0.024345 0.001667 0.014075
2 F 1 S 0.002828 0.003931 -0.289599 0.442032 0.253930
3 F 1 S 0.035010 0.033753 -0.081994 0.125981 0.078405
4 F 1 S 0.020652 -0.009277 -0.216088 0.409938 0.383948
5 F 1 X 0.003448 0.003472 -0.123979 -0.047670 -0.230371
6 F 1 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
7 F 1 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
8 F 1 X -0.000757 0.008830 -0.088146 -0.058171 -0.233089
9 F 1 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
10 F 1 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
11 F 1 X 0.004123 0.001986 0.079803 0.051083 0.102635
12 F 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 F 1 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
14 F 1 XX 0.000556 0.000924 -0.019662 -0.002411 -0.017863
15 F 1 YY -0.000278 -0.000462 0.009831 0.001206 0.008931
16 F 1 ZZ -0.000278 -0.000462 0.009831 0.001206 0.008931
17 F 1 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
18 F 1 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
19 F 1 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
20 F 1 XX -0.001952 0.004690 0.007311 -0.013938 -0.011842
21 F 1 YY 0.000976 -0.002345 -0.003655 0.006969 0.005921
22 F 1 ZZ 0.000976 -0.002345 -0.003655 0.006969 0.005921
23 F 1 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
24 F 1 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
25 F 1 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
26 F 1 XXX 0.000212 0.000325 -0.009336 0.001334 -0.009136
27 F 1 YYY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
28 F 1 ZZZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
29 F 1 XXY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
30 F 1 XXZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
31 F 1 YYX -0.000142 -0.000218 0.006263 -0.000895 0.006129
32 F 1 YYZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
33 F 1 ZZX -0.000142 -0.000218 0.006263 -0.000895 0.006129
34 F 1 ZZY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
35 F 1 XYZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
36 F 1 S 0.006562 -0.031446 -0.275583 0.202610 -0.209275
37 F 1 X 0.000636 -0.002353 -0.038814 0.019027 -0.034976
38 F 1 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
39 F 1 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
40 F 1 XX 0.000304 0.001901 0.038090 0.009286 0.042243
41 F 1 YY -0.000152 -0.000950 -0.019045 -0.004643 -0.021122
42 F 1 ZZ -0.000152 -0.000950 -0.019045 -0.004643 -0.021122
43 F 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
44 F 1 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
45 F 1 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
46 F 1 XXX -0.000643 0.001189 0.018658 -0.003762 0.009494
47 F 1 YYY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
48 F 1 ZZZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
49 F 1 XXY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
50 F 1 XXZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
51 F 1 YYX 0.000432 -0.000797 -0.012516 0.002524 -0.006369
52 F 1 YYZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
53 F 1 ZZX 0.000432 -0.000797 -0.012516 0.002524 -0.006369
54 F 1 ZZY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
55 F 1 XYZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
56 H 2 S 0.003023 0.000000 -0.394209 -0.000000 -0.235082
57 H 2 S -0.041077 -0.000000 0.053461 0.000000 -0.582649
58 H 2 S -0.015883 -0.000000 0.714935 -0.000000 0.585351
59 H 2 X -0.000000 0.013229 -0.000000 -0.043392 0.000000
60 H 2 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
61 H 2 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
62 H 2 X 0.000000 -0.021807 -0.000000 0.038110 -0.000000
63 H 2 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
64 H 2 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
65 H 2 XX -0.005911 -0.000000 -0.008809 -0.000000 -0.009422
66 H 2 YY 0.002955 0.000000 0.004405 -0.000000 0.004711
67 H 2 ZZ 0.002955 0.000000 0.004405 -0.000000 0.004711
68 H 2 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
69 H 2 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
70 H 2 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
71 H 2 S -0.000279 -0.000000 0.005573 -0.000000 0.002590
72 H 2 X 0.000000 -0.017189 -0.000000 0.085069 0.000000
73 H 2 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
74 H 2 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
75 H 2 XX -0.002008 -0.000000 0.094505 -0.000000 0.091215
76 H 2 YY 0.001004 0.000000 -0.047253 0.000000 -0.045607
77 H 2 ZZ 0.001004 0.000000 -0.047253 0.000000 -0.045607
78 H 2 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
79 H 2 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
80 H 2 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
81 F 3 S 0.691049 -0.691720 0.024345 -0.001667 0.014075
82 F 3 S 0.002828 -0.003931 -0.289599 -0.442032 0.253930
83 F 3 S 0.035010 -0.033753 -0.081994 -0.125981 0.078405
84 F 3 S 0.020652 0.009277 -0.216088 -0.409938 0.383948
85 F 3 X -0.003448 0.003472 0.123979 -0.047670 0.230371
86 F 3 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
87 F 3 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
88 F 3 X 0.000757 0.008830 0.088146 -0.058171 0.233089
89 F 3 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
90 F 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
91 F 3 X -0.004123 0.001986 -0.079803 0.051083 -0.102635
92 F 3 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
93 F 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
94 F 3 XX 0.000556 -0.000924 -0.019662 0.002411 -0.017863
95 F 3 YY -0.000278 0.000462 0.009831 -0.001206 0.008931
96 F 3 ZZ -0.000278 0.000462 0.009831 -0.001206 0.008931
97 F 3 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
98 F 3 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
99 F 3 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
100 F 3 XX -0.001952 -0.004690 0.007311 0.013938 -0.011842
101 F 3 YY 0.000976 0.002345 -0.003655 -0.006969 0.005921
102 F 3 ZZ 0.000976 0.002345 -0.003655 -0.006969 0.005921
103 F 3 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
104 F 3 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
105 F 3 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
106 F 3 XXX -0.000212 0.000325 0.009336 0.001334 0.009136
107 F 3 YYY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
108 F 3 ZZZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
109 F 3 XXY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
110 F 3 XXZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
111 F 3 YYX 0.000142 -0.000218 -0.006263 -0.000895 -0.006129
112 F 3 YYZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
113 F 3 ZZX 0.000142 -0.000218 -0.006263 -0.000895 -0.006129
114 F 3 ZZY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
115 F 3 XYZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
116 F 3 S 0.006562 0.031446 -0.275583 -0.202610 -0.209275
117 F 3 X -0.000636 -0.002353 0.038814 0.019027 0.034976
118 F 3 Y -0.000000 -0.000000 0.000000 -0.000000 -0.000000
119 F 3 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
120 F 3 XX 0.000304 -0.001901 0.038090 -0.009286 0.042243
121 F 3 YY -0.000152 0.000950 -0.019045 0.004643 -0.021122
122 F 3 ZZ -0.000152 0.000950 -0.019045 0.004643 -0.021122
123 F 3 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
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9 F 1 Y 0.281528 -0.121820 -0.029768 -0.363109 0.000000
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37 F 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.177127
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46 F 1 XXX -0.000000 -0.000000 -0.000000 -0.000000 0.001255
47 F 1 YYY 0.002901 -0.001255 -0.000004 -0.000043 0.000000
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49 F 1 XXY -0.005189 0.002245 0.000006 0.000077 0.000000
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58 H 2 S -0.000000 -0.000000 0.000000 -0.000000 2.920053
59 H 2 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
60 H 2 Y 0.071740 -0.031043 -0.000000 -0.000000 0.000000
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64 H 2 Z 0.050200 0.116013 -0.000000 -0.000000 0.000000
65 H 2 XX -0.000000 -0.000000 -0.000000 -0.000000 0.004267
66 H 2 YY -0.000000 -0.000000 -0.000000 -0.000000 -0.002133
67 H 2 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.002133
68 H 2 XY -0.000000 -0.000000 0.002735 0.033359 0.000000
69 H 2 XZ -0.000000 -0.000000 -0.033359 0.002735 0.000000
70 H 2 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
71 H 2 S -0.000000 -0.000000 -0.000000 -0.000000 1.357586
72 H 2 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
73 H 2 Y -0.009110 0.003942 -0.000000 -0.000000 0.000000
74 H 2 Z -0.003942 -0.009110 -0.000000 -0.000000 0.000000
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76 H 2 YY -0.000000 -0.000000 -0.000000 -0.000000 -0.043036
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78 H 2 XY -0.000000 -0.000000 -0.033747 -0.411643 0.000000
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82 F 3 S -0.000000 -0.000000 -0.000000 -0.000000 -0.065883
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85 F 3 X -0.000000 -0.000000 -0.000000 -0.000000 -0.022779
86 F 3 Y 0.254227 -0.110007 0.026085 0.318187 0.000000
87 F 3 Z 0.110007 0.254227 -0.318187 0.026085 0.000000
88 F 3 X -0.000000 -0.000000 0.000000 -0.000000 -0.015225
89 F 3 Y 0.281528 -0.121820 0.029768 0.363109 0.000000
90 F 3 Z 0.121820 0.281528 -0.363109 0.029768 0.000000
91 F 3 X -0.000000 -0.000000 -0.000000 -0.000000 0.052391
92 F 3 Y 0.084614 -0.036613 0.067014 0.817444 -0.000000
93 F 3 Z 0.036613 0.084614 -0.817444 0.067014 -0.000000
94 F 3 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.000738
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97 F 3 XY -0.011842 0.005124 -0.000374 -0.004567 0.000000
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100 F 3 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.004130
101 F 3 YY -0.000000 -0.000000 -0.000000 -0.000000 0.002065
102 F 3 ZZ -0.000000 -0.000000 -0.000000 -0.000000 0.002065
103 F 3 XY -0.007294 0.003156 0.000579 0.007062 0.000000
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106 F 3 XXX -0.000000 -0.000000 -0.000000 -0.000000 -0.000100
107 F 3 YYY -0.002796 0.001210 -0.000177 -0.002158 0.000000
108 F 3 ZZZ -0.001210 -0.002796 0.002158 -0.000177 0.000000
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111 F 3 YYX -0.000000 -0.000000 -0.000000 -0.000000 0.000067
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114 F 3 ZZY -0.001250 0.000541 -0.000079 -0.000965 0.000000
115 F 3 XYZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
116 F 3 S -0.000000 -0.000000 0.000000 0.000000 -1.519087
117 F 3 X -0.000000 -0.000000 -0.000000 -0.000000 0.177127
118 F 3 Y 0.005669 -0.002453 0.001263 0.015400 0.000000
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120 F 3 XX -0.000000 -0.000000 -0.000000 -0.000000 0.000383
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122 F 3 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000191
123 F 3 XY 0.010088 -0.004365 -0.009117 -0.111205 0.000000
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127 F 3 YYY 0.002901 -0.001255 0.000004 0.000043 0.000000
128 F 3 ZZZ 0.001255 0.002901 -0.000043 0.000004 0.000000
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11 12 13 14 15
0.1583 0.2178 0.2178 0.2375 0.2711
A A A A A
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2 F 1 S 0.156066 0.000000 0.000000 -0.120290 0.019291
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11 F 1 X 0.517489 0.000000 0.000000 0.197462 0.902285
12 F 1 Y -0.000000 -0.214564 -0.468004 -0.000000 -0.000000
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20 F 1 XX -0.107634 0.000000 0.000000 -0.172552 0.006374
21 F 1 YY 0.053817 0.000000 0.000000 0.086276 -0.003187
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26 F 1 XXX 0.001174 0.000000 0.000000 -0.015407 0.001478
27 F 1 YYY -0.000000 0.000050 0.000110 0.000000 0.000000
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34 F 1 ZZY -0.000000 0.000022 0.000049 0.000000 0.000000
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36 F 1 S 21.856900 0.000000 0.000000 42.850319 -12.419710
37 F 1 X 3.229413 0.000000 0.000000 5.591535 -2.929811
38 F 1 Y -0.000000 -0.640622 -1.397312 -0.000000 -0.000000
39 F 1 Z -0.000000 -1.397312 0.640622 0.000000 -0.000000
40 F 1 XX -0.072969 0.000000 0.000000 -0.080101 0.293895
41 F 1 YY 0.036485 0.000000 0.000000 0.040051 -0.146948
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51 F 1 YYX 0.026732 0.000000 0.000000 0.045557 -0.007228
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54 F 1 ZZY -0.000000 0.002573 0.005613 0.000000 0.000000
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58 H 2 S -0.000000 0.000000 0.000000 -0.000000 26.910232
59 H 2 X -0.171120 0.000000 0.000000 -0.130928 0.000000
60 H 2 Y -0.000000 0.020423 0.044547 0.000000 0.000000
61 H 2 Z -0.000000 0.044547 -0.020423 0.000000 0.000000
62 H 2 X 0.961153 0.000000 0.000000 2.078357 -0.000000
63 H 2 Y -0.000000 0.318977 0.695746 0.000000 0.000000
64 H 2 Z -0.000000 0.695746 -0.318977 0.000000 0.000000
65 H 2 XX -0.000000 0.000000 0.000000 -0.000000 0.049097
66 H 2 YY 0.000000 0.000000 0.000000 0.000000 -0.024549
67 H 2 ZZ 0.000000 0.000000 0.000000 0.000000 -0.024549
68 H 2 XY -0.000000 0.000000 0.000000 0.000000 0.000000
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71 H 2 S -0.000000 0.000000 0.000000 -0.000000 1.229851
72 H 2 X 8.409313 0.000000 0.000000 17.075009 -0.000000
73 H 2 Y -0.000000 1.026206 2.238342 0.000000 0.000000
74 H 2 Z -0.000000 2.238342 -1.026206 0.000000 0.000000
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76 H 2 YY 0.000000 0.000000 0.000000 0.000000 -0.713128
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81 F 3 S -0.006315 0.000000 0.000000 -0.001501 -0.021086
82 F 3 S -0.156066 0.000000 0.000000 0.120290 0.019291
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84 F 3 S -1.586827 0.000000 0.000000 -2.548850 -2.100503
85 F 3 X 0.184242 0.000000 0.000000 -0.240480 0.014029
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