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3199 lines (2837 loc) · 170 KB
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----- GAMESS execution script 'rungms' -----
This job is running on host d12chas537.crc.nd.edu
under operating system Linux at Sun Oct 6 20:49:36 EDT 2019
SGE has assigned the following compute nodes to this run:
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda2 1949705068 64326748 1885378320 4% /
GAMESS temporary binary files will be written to /tmp/474046.1.debug
GAMESS supplementary output files will be written to /afs/crc.nd.edu/user/w/wschnei1/scr
Copying input file ts-sym.inp to your run's scratch directory...
reading your own /afs/crc.nd.edu/user/w/wschnei1/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/afs/crc.nd.edu/x86_64_linux/g/gamess/nov-2017/gamess/gamess.00.x ts-sym
******************************************************
* GAMESS VERSION = 11 NOV 2017 (R3) *
* 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, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG,
KURT GLAESEMANN, ANASTASIA GUININA,
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, 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, 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
EXECUTION OF GAMESS BEGUN Sun Oct 6 20:49:36 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=PBE RUNTYP=OPTIMIZE COORD=ZMT NZVAR=18 ISPHER=1 $END
INPUT CARD> $BASIS GBASIS=PCseg-0 $END
INPUT CARD> $DATA
INPUT CARD>FCH2CH2F eclipsed TS
INPUT CARD>CS
INPUT CARD>
INPUT CARD>C
INPUT CARD>C 1 r1
INPUT CARD>F 2 r2 1 A1
INPUT CARD>H 2 r3 1 A2 3 D1
INPUT CARD>H 2 r4 1 A3 3 D2
INPUT CARD>F 1 r5 2 A4 3 D3
INPUT CARD>H 1 r6 2 A5 6 D4
INPUT CARD>H 1 r7 2 A6 6 D5
INPUT CARD>
INPUT CARD>r1=1.5
INPUT CARD>r2=1.4
INPUT CARD>r3=1.1
INPUT CARD>r4=1.1
INPUT CARD>r5=1.5
INPUT CARD>r6=1.1
INPUT CARD>r7=1.1
INPUT CARD>A1=109.54214
INPUT CARD>A2=109.54214
INPUT CARD>A3=109.54214
INPUT CARD>A4=109.54214
INPUT CARD>A5=109.54214
INPUT CARD>A6=109.54214
INPUT CARD>D1=120.
INPUT CARD>D2=-120.
INPUT CARD>D3=0.
INPUT CARD>D4=120.
INPUT CARD>D5=-120.
INPUT CARD> $END
INPUT CARD>
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=PCSEG-0 IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
FCH2CH2F eclipsed TS
THE POINT GROUP OF THE MOLECULE IS CS
THE ORDER OF THE PRINCIPAL AXIS IS 0
YOUR FULLY SUBSTITUTED Z-MATRIX IS
C
C 1 1.5000000
F 2 1.4000000 1 109.5421
H 2 1.1000000 1 109.5421 3 120.0000 0
H 2 1.1000000 1 109.5421 3 -120.0000 0
F 1 1.5000000 2 109.5421 3 0.0000 0
H 1 1.1000000 2 109.5421 6 120.0000 0
H 1 1.1000000 2 109.5421 6 -120.0000 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 37.597 IYY= 79.908 IZZ= 111.007
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.3086490074 -1.5096274934 0.0000000000
C 6.0 1.5205630062 -1.3351165299 0.0000000000
F 9.0 2.2503486732 1.2078539626 0.0000000000
H 1.0 2.2748702553 -2.2699293304 -1.6965062379
H 1.0 2.2748702553 -2.2699293304 1.6965062379
F 9.0 -2.4194789949 1.0982358913 0.0000000000
H 1.0 -1.9423534398 -2.5300553893 1.6965062379
H 1.0 -1.9423534398 -2.5300553893 -1.6965062379
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 F 4 H 5 H
1 C 0.0000000 1.5000000 * 2.3695781 * 2.1363170 * 2.1363170 *
2 C 1.5000000 * 0.0000000 1.4000000 * 1.1000000 * 1.1000000 *
3 F 2.3695781 * 1.4000000 * 0.0000000 2.0476979 * 2.0476979 *
4 H 2.1363170 * 1.1000000 * 2.0476979 * 0.0000000 1.7955050 *
5 H 2.1363170 * 1.1000000 * 2.0476979 * 1.7955050 * 0.0000000
6 F 1.5000000 * 2.4505612 * 2.4718473 * 3.1864902 3.1864902
7 H 1.1000000 * 2.1363170 * 3.1050059 2.8675927 * 2.2359001 *
8 H 1.1000000 * 2.1363170 * 3.1050059 2.2359001 * 2.8675927 *
6 F 7 H 8 H
1 C 1.5000000 * 1.1000000 * 1.1000000 *
2 C 2.4505612 * 2.1363170 * 2.1363170 *
3 F 2.4718473 * 3.1050059 3.1050059
4 H 3.1864902 2.8675927 * 2.2359001 *
5 H 3.1864902 2.2359001 * 2.8675927 *
6 F 0.0000000 2.1345124 * 2.1345124 *
7 H 2.1345124 * 0.0000000 1.7955050 *
8 H 2.1345124 * 1.7955050 * 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 1 471.5250000 0.018365741272
1 S 2 71.1900000 0.127245821015
1 S 3 15.8860000 0.440412776421
1 S 4 4.1646900 0.553280001111
2 S 5 0.4425810 1.000000000000
3 S 6 0.1428360 1.000000000000
4 P 7 4.4121100 0.213746653399
4 P 8 0.8798600 0.879956252208
5 P 9 0.1929920 1.000000000000
C
6 S 10 471.5250000 0.018365741272
6 S 11 71.1900000 0.127245821015
6 S 12 15.8860000 0.440412776421
6 S 13 4.1646900 0.553280001111
7 S 14 0.4425810 1.000000000000
8 S 15 0.1428360 1.000000000000
9 P 16 4.4121100 0.213746653399
9 P 17 0.8798600 0.879956252208
10 P 18 0.1929920 1.000000000000
F
11 S 19 1106.0400000 0.017695356391
11 S 20 166.9030000 0.123797950743
11 S 21 37.4603000 0.437934495315
11 S 22 9.9899200 0.556305561791
12 S 23 1.1379200 1.000000000000
13 S 24 0.3490830 1.000000000000
14 P 25 10.7104000 0.232618932285
14 P 26 2.1985200 0.865223996240
15 P 27 0.4576870 1.000000000000
H
18 S 28 4.3447300 0.167654352461
18 S 29 0.6604870 0.896889788192
19 S 30 0.1366870 1.000000000000
F
20 S 31 1106.0400000 0.017695356391
20 S 32 166.9030000 0.123797950743
20 S 33 37.4603000 0.437934495315
20 S 34 9.9899200 0.556305561791
21 S 35 1.1379200 1.000000000000
22 S 36 0.3490830 1.000000000000
23 P 37 10.7104000 0.232618932285
23 P 38 2.1985200 0.865223996240
24 P 39 0.4576870 1.000000000000
H
27 S 40 4.3447300 0.167654352461
27 S 41 0.6604870 0.896889788192
28 S 42 0.1366870 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 28
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 44
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 = 34
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 17
NUMBER OF OCCUPIED ORBITALS (BETA ) = 17
TOTAL NUMBER OF ATOMS = 8
THE NUCLEAR REPULSION ENERGY IS 127.3160891021
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=PBE
NRAD = 96 NLEB = 302
NRAD0 = 24 NLEB0 = 110
SWOFF = 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=PBE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 18 COORD =ZMT
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 30 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= 1000000 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= 1000000 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
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 44 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
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 2 1
2 1 3 2
3 2 3 2 1
4 1 5 2
5 2 5 2 1
6 3 5 2 1 3
7 1 4 2
8 2 4 2 1
9 3 4 2 1 3
10 1 6 1
11 2 6 1 2
12 3 6 1 2 3
13 1 8 1
14 2 8 1 2
15 3 8 1 2 6
16 1 7 1
17 2 7 1 2
18 3 7 1 2 6
THE DETERMINANT OF THE G MATRIX IS 10**( -12)
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 2.8345890 1.5000000
2 STRETCH 3 2 2.6456164 1.4000000
3 BEND 3 2 1 1.9118710 109.5421400
4 STRETCH 5 2 2.0786986 1.1000000
5 BEND 5 2 1 1.9118710 109.5421400
6 TORSION 5 2 1 3 2.0943951 120.0000000
7 STRETCH 4 2 2.0786986 1.1000000
8 BEND 4 2 1 1.9118710 109.5421400
9 TORSION 4 2 1 3 -2.0943951 -120.0000000
10 STRETCH 6 1 2.8345890 1.5000000
11 BEND 6 1 2 1.9118710 109.5421400
12 TORSION 6 1 2 3 0.0000000 0.0000000
13 STRETCH 8 1 2.0786986 1.1000000
14 BEND 8 1 2 1.9118710 109.5421400
15 TORSION 8 1 2 6 2.0943951 120.0000000
16 STRETCH 7 1 2.0786986 1.1000000
17 BEND 7 1 2 1.9118710 109.5421400
18 TORSION 7 1 2 6 -2.0943951 -120.0000000
------------------------------------------
THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2
------------------------------------------
-- 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 44
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A' = 32 A'' = 12
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS
1 0.3892 2 0.3267 3 0.2379 4 0.3397 5 0.2253
6 0.2500 7 0.3397 8 0.2253 9 0.2500 10 0.2690
11 0.2315 12 0.2500 13 0.3397 14 0.2253 15 0.2500
16 0.3397 17 0.2253 18 0.2500
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 50 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6925072820 -0.7988605244 0.0000000000
C 6.0 0.8046473489 -0.7065132927 0.0000000000
F 9.0 1.1908333207 0.6391688374 0.0000000000
H 1.0 1.2038095841 -1.2011949591 0.8977525043
F 9.0 -1.2803332391 0.5811614480 0.0000000000
H 1.0 -1.0278492503 -1.3388477513 -0.8977525043
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6925072820 -0.7988605244 0.0000000000
C 6.0 0.8046473489 -0.7065132927 0.0000000000
F 9.0 1.1908333207 0.6391688374 0.0000000000
H 1.0 1.2038095841 -1.2011949591 -0.8977525043
H 1.0 1.2038095841 -1.2011949591 0.8977525043
F 9.0 -1.2803332391 0.5811614480 0.0000000000
H 1.0 -1.0278492503 -1.3388477513 0.8977525043
H 1.0 -1.0278492503 -1.3388477513 -0.8977525043
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 2.8345890 1.5000000
2 STRETCH 3 2 2.6456164 1.4000000
3 BEND 3 2 1 1.9118710 109.5421400
4 STRETCH 5 2 2.0786986 1.1000000
5 BEND 5 2 1 1.9118710 109.5421400
6 TORSION 5 2 1 3 2.0943951 120.0000000
7 STRETCH 4 2 2.0786986 1.1000000
8 BEND 4 2 1 1.9118710 109.5421400
9 TORSION 4 2 1 3 -2.0943951 -120.0000000
10 STRETCH 6 1 2.8345890 1.5000000
11 BEND 6 1 2 1.9118710 109.5421400
12 TORSION 6 1 2 3 0.0000000 0.0000000
13 STRETCH 8 1 2.0786986 1.1000000
14 BEND 8 1 2 1.9118710 109.5421400
15 TORSION 8 1 2 6 2.0943951 120.0000000
16 STRETCH 7 1 2.0786986 1.1000000
17 BEND 7 1 2 1.9118710 109.5421400
18 TORSION 7 1 2 6 -2.0943951 -120.0000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
C 1 1.5000000
F 2 1.4000000 1 109.5421400
H 2 1.1000000 1 109.5421400 3 120.0000000 0
H 2 1.1000000 1 109.5421400 3 -120.0000000 0
F 1 1.5000000 2 109.5421400 3 0.0000000 0
H 1 1.1000000 2 109.5421400 6 120.0000000 0
H 1 1.1000000 2 109.5421400 6 -120.0000000 0
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
-------------
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 22304 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
17 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
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' 21=A' 22=A'' 23=A' 24=A' 25=A'
26=A' 27=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 80.00%
----------------------
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 89762 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 981 INTEGRALS, T= 0.00
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 = 511
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 939
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1510
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3725
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7438
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 9118
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =11429
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14261
II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 8348
II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC = 6886
II,JST,KST,LST = 17 1 1 1 NREC = 3 INTLOC = 6886
II,JST,KST,LST = 18 1 1 1 NREC = 3 INTLOC = 6886
II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC = 3256
II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 2330
II,JST,KST,LST = 21 1 1 1 NREC = 5 INTLOC = 7947
II,JST,KST,LST = 22 1 1 1 NREC = 6 INTLOC = 1432
II,JST,KST,LST = 23 1 1 1 NREC = 6 INTLOC =12248
II,JST,KST,LST = 24 1 1 1 NREC = 8 INTLOC = 9085
II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 6950
II,JST,KST,LST = 26 1 1 1 NREC = 11 INTLOC = 6950
II,JST,KST,LST = 27 1 1 1 NREC = 11 INTLOC = 6950
II,JST,KST,LST = 28 1 1 1 NREC = 13 INTLOC = 7588
SCHWARZ INEQUALITY TEST SKIPPED 5453 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 226439
16 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71%
--------------------------
R-PBE SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 127.3160891021
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS= 330938 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =PBE
CORRELATION FUNCTIONAL=PBE
DFT THRESHOLD =.172E-07
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1366870000 OF TYPE -S-
ON ATOM NUMBER 4 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 1106.0400000000 OF TYPE -S-
ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -275.5341368783 -275.5341368783 0.301004915 0.661947016
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -276.0422042941 -0.5080674158 0.076518967 0.097551883
3 2 0 -276.0694529726 -0.0272486786 0.029566749 0.062914335
4 3 0 -276.0761768496 -0.0067238769 0.009131874 0.009791542
5 4 0 -276.0765867288 -0.0004098793 0.000811137 0.001429667
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -277.1603429116 -1.0837561828 0.123080240 0.096935347
7 6 0 -277.1662843011 -0.0059413895 0.078867147 0.074909563
8 7 0 -277.1720436791 -0.0057593780 0.032924063 0.070186500
9 8 0 -277.1856169493 -0.0135732702 0.007984186 0.010666620
10 9 0 -277.1858563244 -0.0002393751 0.002011124 0.003086975
11 10 0 -277.1858858295 -0.0000295052 0.000561674 0.000892415
12 11 0 -277.1858881475 -0.0000023180 0.000085387 0.000130174
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
13 12 0 -277.1850488482 0.0008392993 0.003825475 0.002734639
14 13 0 -277.1850596229 -0.0000107747 0.002338850 0.002882612
15 14 0 -277.1850802421 -0.0000206192 0.000834455 0.001258387
16 15 0 -277.1850837609 -0.0000035188 0.000179958 0.000252219
17 16 0 -277.1850839038 -0.0000001428 0.000044675 0.000082463
18 17 0 -277.1850839223 -0.0000000185 0.000016471 0.000020206
19 18 0 -277.1850839231 -0.0000000008 0.000001492 0.000001586
20 19 0 -277.1850839231 -0.0000000000 0.000000276 0.000000245
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 3.7 SECONDS ( 0.2 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE ENERGY IS -277.1850839231 AFTER 20 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -32.8268266869
TOTAL ELECTRON NUMBER = 33.9999698366
------------
EIGENVECTORS
------------
1 2 3 4 5
-24.2344 -24.2226 -9.9764 -9.9759 -1.0813
A' A' A' A' A'
1 C 1 S 0.000075 0.000080 0.970650 0.163040 -0.028099
2 C 1 S 0.000390 -0.003276 0.058865 0.006996 0.047200
3 C 1 S -0.009631 0.019842 -0.052307 0.006926 0.028013
4 C 1 X -0.000129 -0.000423 0.000474 -0.001652 0.008455
5 C 1 Y -0.000162 0.000532 0.000021 -0.000167 0.018930
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.003761 0.001221 -0.004587 0.004044 0.011994
8 C 1 Y -0.001692 0.004562 0.003845 -0.000370 0.009165
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 2 S 0.000121 0.000074 -0.161922 0.970731 -0.087356
11 C 2 S -0.002949 0.000369 -0.012680 0.058301 0.155699
12 C 2 S 0.021940 -0.009092 0.023472 -0.046752 -0.012028
13 C 2 X 0.000435 0.000083 0.001656 0.000212 0.016907
14 C 2 Y 0.000789 -0.000162 -0.000101 0.000387 0.083582
15 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 X -0.001683 0.003774 -0.005083 0.002670 0.004506
17 C 2 Y 0.005191 -0.001171 -0.002273 0.004196 0.014650
18 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
19 F 3 S 0.984080 0.007450 0.000037 0.000235 -0.280904
20 F 3 S 0.053464 -0.000274 -0.000527 -0.000902 0.501279
21 F 3 S -0.028579 0.001739 0.000567 0.002533 0.461075
22 F 3 X -0.000600 0.000100 0.000309 0.000062 -0.026769
23 F 3 Y -0.002133 0.000036 0.000115 -0.000107 -0.090467
24 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 F 3 X 0.001560 -0.000332 -0.001353 0.000433 -0.030543
26 F 3 Y 0.005008 -0.000407 -0.001067 0.003206 -0.103185
27 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 4 S -0.001081 0.000192 0.000414 -0.002156 0.015254
29 H 4 S -0.003137 0.000642 -0.003482 0.010969 0.011905
30 H 5 S -0.001081 0.000192 0.000414 -0.002156 0.015254
31 H 5 S -0.003137 0.000642 -0.003482 0.010969 0.011905
32 F 6 S -0.007286 0.984176 0.000148 0.000101 -0.061432
33 F 6 S -0.001051 0.052687 -0.000437 -0.000698 0.109265
34 F 6 S 0.001985 -0.026257 0.002824 0.001261 0.097333
35 F 6 X -0.000122 0.000753 0.000157 -0.000289 0.010511
36 F 6 Y 0.000072 -0.001782 -0.000360 0.000003 -0.016305
37 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
38 F 6 X 0.000404 -0.001879 -0.000943 0.001031 0.012668
39 F 6 Y -0.000474 0.004142 0.002474 0.000112 -0.017164
40 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 7 S 0.000206 -0.000966 -0.002112 -0.000311 0.004347
42 H 7 S 0.000687 -0.002864 0.011581 0.000287 0.000290
43 H 8 S 0.000206 -0.000966 -0.002112 -0.000311 0.004347
44 H 8 S 0.000687 -0.002864 0.011581 0.000287 0.000290
6 7 8 9 10
-1.0340 -0.7197 -0.5685 -0.4742 -0.4542
A' A' A' A'' A'
1 C 1 S -0.068452 -0.190573 0.161234 0.000000 -0.010595
2 C 1 S 0.124644 0.350456 -0.312737 0.000000 0.031320
3 C 1 S 0.003952 0.174628 -0.201764 0.000000 -0.037586
4 C 1 X -0.026466 0.093603 0.092950 0.000000 0.130687
5 C 1 Y 0.061773 -0.044150 0.053100 0.000000 0.184844
6 C 1 Z 0.000000 0.000000 0.000000 0.242656 0.000000
7 C 1 X -0.012421 0.057282 0.070375 0.000000 0.113550
8 C 1 Y 0.019219 -0.041919 0.068689 0.000000 0.171623
9 C 1 Z 0.000000 0.000000 0.000000 0.218425 0.000000
10 C 2 S 0.009488 -0.182777 -0.165201 0.000000 -0.010498
11 C 2 S -0.020044 0.336728 0.323451 0.000000 0.038625
12 C 2 S 0.021366 0.167007 0.194572 0.000000 -0.076664
13 C 2 X -0.018510 -0.092434 0.107426 0.000000 -0.165065
14 C 2 Y -0.018085 -0.056702 -0.037405 0.000000 0.213122
15 C 2 Z 0.000000 0.000000 0.000000 0.271894 0.000000
16 C 2 X -0.012857 -0.056486 0.084055 0.000000 -0.155042
17 C 2 Y -0.002878 -0.047882 -0.064563 0.000000 0.173704
18 C 2 Z 0.000000 0.000000 0.000000 0.259255 0.000000
19 F 3 S 0.071886 0.074934 0.070235 0.000000 0.050014
20 F 3 S -0.129746 -0.137827 -0.131629 0.000000 -0.089682
21 F 3 S -0.119749 -0.155078 -0.153625 0.000000 -0.133125
22 F 3 X 0.001483 -0.024896 -0.004747 0.000000 -0.200350
23 F 3 Y 0.021425 -0.043200 -0.130631 0.000000 -0.158883
24 F 3 Z 0.000000 0.000000 0.000000 0.138873 0.000000
25 F 3 X 0.000825 -0.016652 -0.008360 0.000000 -0.205947
26 F 3 Y 0.025754 -0.035831 -0.129727 0.000000 -0.166104
27 F 3 Z 0.000000 0.000000 0.000000 0.135787 0.000000
28 H 4 S -0.002390 0.086205 0.138542 -0.155162 -0.108056
29 H 4 S -0.004171 0.008960 0.029652 -0.047902 -0.029167
30 H 5 S -0.002390 0.086205 0.138542 0.155162 -0.108056
31 H 5 S -0.004171 0.008960 0.029652 0.047902 -0.029167
32 F 6 S -0.289826 0.068229 -0.058164 0.000000 0.036661
33 F 6 S 0.519754 -0.124788 0.109060 0.000000 -0.065524
34 F 6 S 0.474079 -0.138653 0.126184 0.000000 -0.104750
35 F 6 X 0.028908 0.024140 -0.021608 0.000000 0.145512
36 F 6 Y -0.070436 -0.037135 0.098853 0.000000 -0.086919
37 F 6 Z 0.000000 0.000000 0.000000 0.088471 0.000000
38 F 6 X 0.033082 0.016739 -0.025608 0.000000 0.148290
39 F 6 Y -0.082059 -0.032875 0.098010 0.000000 -0.087236
40 F 6 Z 0.000000 0.000000 0.000000 0.085971 0.000000
41 H 7 S 0.013384 0.090676 -0.136246 0.141942 -0.089696
42 H 7 S 0.008590 0.009221 -0.028024 0.046786 -0.025864
43 H 8 S 0.013384 0.090676 -0.136246 -0.141942 -0.089696
44 H 8 S 0.008590 0.009221 -0.028024 -0.046786 -0.025864
11 12 13 14 15
-0.4258 -0.3906 -0.3846 -0.2857 -0.2833
A' A' A'' A' A''
1 C 1 S 0.015562 -0.001932 0.000000 -0.038381 0.000000
2 C 1 S -0.045136 -0.027545 0.000000 0.089902 0.000000
3 C 1 S -0.072767 0.138705 0.000000 0.199521 0.000000
4 C 1 X 0.247676 0.036691 0.000000 0.110356 0.000000
5 C 1 Y -0.021533 -0.228022 0.000000 0.012990 0.000000
6 C 1 Z 0.000000 0.000000 0.255950 0.000000 -0.054213
7 C 1 X 0.193099 0.053741 0.000000 0.229480 0.000000
8 C 1 Y -0.000501 -0.195449 0.000000 -0.036142 0.000000
9 C 1 Z 0.000000 0.000000 0.295052 0.000000 0.014578
10 C 2 S -0.002192 0.009069 0.000000 0.017878 0.000000
11 C 2 S -0.023050 0.003533 0.000000 -0.039044 0.000000
12 C 2 S 0.076407 -0.164212 0.000000 -0.170845 0.000000
13 C 2 X -0.232435 -0.050682 0.000000 -0.049769 0.000000
14 C 2 Y -0.141351 0.148822 0.000000 0.031079 0.000000
15 C 2 Z 0.000000 0.000000 -0.203514 0.000000 -0.121281
16 C 2 X -0.207932 -0.026865 0.000000 0.110733 0.000000
17 C 2 Y -0.085936 0.115956 0.000000 0.080940 0.000000
18 C 2 Z 0.000000 0.000000 -0.253750 0.000000 -0.051350
19 F 3 S -0.050001 0.025899 0.000000 0.005542 0.000000
20 F 3 S 0.089884 -0.047995 0.000000 -0.011631 0.000000
21 F 3 S 0.129877 -0.051777 0.000000 -0.024038 0.000000
22 F 3 X -0.053589 -0.106990 0.000000 0.435966 0.000000
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26 F 3 Y 0.337006 -0.228048 0.000000 -0.131459 0.000000
27 F 3 Z 0.000000 0.000000 -0.226747 0.000000 0.443306
28 H 4 S -0.012318 -0.082854 0.136380 -0.067286 0.132538
29 H 4 S -0.016610 -0.024261 0.060246 -0.034298 0.108899
30 H 5 S -0.012318 -0.082854 -0.136380 -0.067286 -0.132538
31 H 5 S -0.016610 -0.024261 -0.060246 -0.034298 -0.108899
32 F 6 S -0.030837 -0.050737 0.000000 -0.007832 0.000000
33 F 6 S 0.053957 0.092996 0.000000 0.020010 0.000000
34 F 6 S 0.093846 0.132341 0.000000 0.016565 0.000000
35 F 6 X 0.040487 -0.158972 0.000000 0.258477 0.000000
36 F 6 Y 0.193797 0.326941 0.000000 0.127800 0.000000
37 F 6 Z 0.000000 0.000000 0.175213 0.000000 0.341028
38 F 6 X 0.040101 -0.174465 0.000000 0.269899 0.000000
39 F 6 Y 0.207571 0.360262 0.000000 0.126972 0.000000
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42 H 7 S -0.026883 0.026209 0.085215 -0.023493 -0.061031
43 H 8 S -0.064787 0.089701 -0.179094 -0.000822 0.066165
44 H 8 S -0.026883 0.026209 -0.085215 -0.023493 0.061031
16 17 18 19 20
-0.2729 -0.2613 -0.0138 0.0395 0.0563
A' A'' A' A' A''
1 C 1 S 0.019357 0.000000 -0.069561 -0.126497 0.000000
2 C 1 S -0.055051 0.000000 0.166642 0.259500 0.000000
3 C 1 S 0.023212 0.000000 0.036444 1.282007 0.000000
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5 C 1 Y -0.059933 0.000000 0.306526 -0.038818 0.000000
6 C 1 Z 0.000000 -0.146732 0.000000 0.000000 -0.245183
7 C 1 X -0.062429 0.000000 -0.201015 -0.393365 0.000000
8 C 1 Y -0.031544 0.000000 0.611932 -0.200860 0.000000
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11 C 2 S -0.083545 0.000000 0.073855 0.209895 0.000000
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13 C 2 X 0.197924 0.000000 0.033715 0.120105 0.000000
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15 C 2 Z 0.000000 0.139129 0.000000 0.000000 -0.245366
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17 C 2 Y 0.014500 0.000000 0.492741 -0.262365 0.000000
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26 F 3 Y 0.052950 0.000000 0.305210 0.097027 0.000000
27 F 3 Z 0.000000 -0.327577 0.000000 0.000000 0.096924
28 H 4 S 0.074317 -0.151656 0.055642 -0.033495 -0.093669
29 H 4 S 0.067817 -0.117280 0.233250 -0.852500 -0.868292
30 H 5 S 0.074317 0.151656 0.055642 -0.033495 0.093669
31 H 5 S 0.067817 0.117280 0.233250 -0.852500 0.868292
32 F 6 S 0.003248 0.000000 0.064384 0.019881 0.000000
33 F 6 S -0.011222 0.000000 -0.114098 -0.028327 0.000000
34 F 6 S 0.005308 0.000000 -0.383094 -0.166878 0.000000
35 F 6 X 0.404178 0.000000 -0.132720 -0.006747 0.000000
36 F 6 Y 0.159636 0.000000 0.263311 0.110864 0.000000
37 F 6 Z 0.000000 0.377453 0.000000 0.000000 0.052799
38 F 6 X 0.472992 0.000000 -0.202905 -0.010713 0.000000
39 F 6 Y 0.180480 0.000000 0.397269 0.167242 0.000000
40 F 6 Z 0.000000 0.428733 0.000000 0.000000 0.079826
41 H 7 S 0.089577 -0.160552 0.040309 -0.044252 0.098311
42 H 7 S 0.068931 -0.123309 0.172293 -0.913808 0.874680
43 H 8 S 0.089577 0.160552 0.040309 -0.044252 -0.098311
44 H 8 S 0.068931 0.123309 0.172293 -0.913808 -0.874680
21 22 23 24 25
0.0997 0.1346 0.1565 0.2174 0.5504
A' A' A'' A' A''
1 C 1 S 0.124593 0.025558 0.000000 0.109226 0.000000
2 C 1 S -0.203014 -0.072340 0.000000 -0.181120 0.000000
3 C 1 S -2.003500 0.720427 0.000000 -2.056402 0.000000
4 C 1 X 0.057195 0.160253 0.000000 -0.318197 0.000000
5 C 1 Y 0.075888 -0.281110 0.000000 -0.157467 0.000000
6 C 1 Z 0.000000 0.000000 -0.288749 0.000000 0.073968
7 C 1 X -0.076002 0.564225 0.000000 -1.666318 0.000000
8 C 1 Y 0.366957 -0.719458 0.000000 -0.475975 0.000000
9 C 1 Z 0.000000 0.000000 -0.949733 0.000000 -0.430410
10 C 2 S -0.142654 -0.059589 0.000000 -0.118098 0.000000
11 C 2 S 0.243218 0.142868 0.000000 0.206008 0.000000
12 C 2 S 2.159926 -0.353070 0.000000 2.130891 0.000000
13 C 2 X 0.080978 0.148777 0.000000 -0.343100 0.000000
14 C 2 Y -0.041996 0.346048 0.000000 0.129415 0.000000
15 C 2 Z 0.000000 0.000000 0.293511 0.000000 0.071592
16 C 2 X 0.031213 0.616166 0.000000 -1.680233 0.000000
17 C 2 Y -0.289602 1.003548 0.000000 0.348063 0.000000
18 C 2 Z 0.000000 0.000000 0.955060 0.000000 -0.412417
19 F 3 S 0.019255 0.076745 0.000000 0.027798 0.000000
20 F 3 S -0.025884 -0.136515 0.000000 -0.041066 0.000000
21 F 3 S -0.182124 -0.574121 0.000000 -0.296729 0.000000
22 F 3 X 0.027008 0.012524 0.000000 0.113582 0.000000
23 F 3 Y 0.092679 0.258911 0.000000 0.053218 0.000000
24 F 3 Z 0.000000 0.000000 -0.046436 0.000000 0.101924
25 F 3 X 0.037205 0.049356 0.000000 0.210894 0.000000
26 F 3 Y 0.140659 0.456824 0.000000 0.104531 0.000000
27 F 3 Z 0.000000 0.000000 -0.093154 0.000000 0.082408
28 H 4 S -0.045795 -0.003453 0.039446 0.080394 -0.595369
29 H 4 S -1.171494 0.147015 1.164406 0.037279 0.297120
30 H 5 S -0.045795 -0.003453 -0.039446 0.080394 0.595369
31 H 5 S -1.171494 0.147015 -1.164406 0.037279 -0.297120
32 F 6 S -0.006799 -0.048385 0.000000 -0.020550 0.000000
33 F 6 S 0.005929 0.095493 0.000000 0.031806 0.000000
34 F 6 S 0.080486 0.297780 0.000000 0.206452 0.000000
35 F 6 X 0.022143 0.015001 0.000000 0.104227 0.000000
36 F 6 Y -0.048519 -0.184231 0.000000 -0.025843 0.000000
37 F 6 Z 0.000000 0.000000 0.038995 0.000000 0.101201
38 F 6 X 0.024903 0.042705 0.000000 0.180023 0.000000
39 F 6 Y -0.062881 -0.290665 0.000000 -0.048427 0.000000
40 F 6 Z 0.000000 0.000000 0.075619 0.000000 0.072811
41 H 7 S 0.054146 0.027521 0.042964 -0.074166 0.619513
42 H 7 S 1.104277 -0.285255 1.155871 -0.053493 -0.318928
43 H 8 S 0.054146 0.027521 -0.042964 -0.074166 -0.619513
44 H 8 S 1.104277 -0.285255 -1.155871 -0.053493 0.318928
26 27 28 29 30
0.5678 0.6189 0.6402 0.6777 0.7067
A' A' A' A' A'
1 C 1 S 0.158291 0.234414 0.045348 0.063684 0.053390
2 C 1 S -0.988895 -1.479289 -0.580319 -0.570316 0.042096
3 C 1 S 1.159571 4.324850 1.694330 0.478832 -0.110782
4 C 1 X 0.090878 -0.011190 0.019205 -0.495272 -0.566435
5 C 1 Y -0.224012 -0.292647 -0.014884 0.334976 0.402170
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.339338 0.780011 -0.256079 0.465292 0.887681
8 C 1 Y 0.048580 0.946883 -0.235768 -0.476666 -0.426272
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 2 S 0.230422 -0.151257 -0.015201 0.095641 -0.062183
11 C 2 S -1.475659 0.999673 -0.208072 -0.717910 -0.010641
12 C 2 S 2.788524 -3.751698 0.504111 0.980954 0.011914
13 C 2 X -0.090449 -0.026112 -0.029646 0.531278 -0.385026
14 C 2 Y -0.398697 0.229190 0.056326 0.454434 -0.353805
15 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 X 0.029024 0.792928 0.562488 -0.666186 0.685122
17 C 2 Y 0.422001 -0.757856 -0.361427 -0.470811 0.416594
18 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
19 F 3 S 0.026762 -0.002698 0.053886 0.030351 0.027741
20 F 3 S -0.033276 -0.069855 -0.199579 -0.129304 -0.079568
21 F 3 S -0.601868 0.759028 0.087969 0.237729 -0.242525
22 F 3 X 0.018546 0.099659 -0.037116 0.104364 -0.060043
23 F 3 Y -0.154962 0.079636 0.065812 0.069861 -0.013824
24 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 F 3 X 0.081872 -0.061252 -0.059634 0.057128 -0.027511
26 F 3 Y 0.090877 -0.165375 0.037398 -0.073777 0.108258
27 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 4 S 0.160185 -0.176969 -0.650499 0.121769 -0.383529
29 H 4 S -0.794179 0.665213 0.001778 -0.411897 0.097661
30 H 5 S 0.160185 -0.176969 -0.650499 0.121769 -0.383529
31 H 5 S -0.794179 0.665213 0.001778 -0.411897 0.097661
32 F 6 S 0.031951 0.014214 0.053299 0.025948 -0.030538
33 F 6 S -0.079199 0.052671 -0.176660 -0.128653 0.071610
34 F 6 S -0.243067 -0.820119 -0.097059 0.281793 0.310732
35 F 6 X -0.048957 0.056697 0.045307 -0.101210 -0.076921
36 F 6 Y -0.083251 -0.094233 0.047394 0.048706 0.013295
37 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
38 F 6 X -0.069194 -0.145263 0.013371 -0.008330 0.007687
39 F 6 Y 0.063667 0.219362 0.083735 -0.102874 -0.165440
40 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 7 S 0.099071 0.415334 -0.571337 -0.014071 0.376500
42 H 7 S -0.499498 -0.950455 -0.233115 -0.285074 -0.082337
43 H 8 S 0.099071 0.415334 -0.571337 -0.014071 0.376500
44 H 8 S -0.499498 -0.950455 -0.233115 -0.285074 -0.082337
31 32 33 34 35
0.7447 0.8003 0.8042 0.8399 0.9379
A'' A' A' A'' A'
1 C 1 S 0.000000 0.038884 0.138102 0.000000 -0.067136
2 C 1 S 0.000000 -0.103012 -0.945676 0.000000 0.931417
3 C 1 S 0.000000 0.339999 2.586838 0.000000 -5.404483
4 C 1 X 0.000000 0.282327 0.488867 0.000000 0.425858
5 C 1 Y 0.000000 0.334900 0.721591 0.000000 -0.005832
6 C 1 Z 0.412648 0.000000 0.000000 -0.776468 0.000000
7 C 1 X 0.000000 -0.349444 -0.604536 0.000000 -2.289048
8 C 1 Y 0.000000 -0.159223 -1.470552 0.000000 0.478923
9 C 1 Z -0.007609 0.000000 0.000000 0.931878 0.000000
10 C 2 S 0.000000 0.126042 -0.076690 0.000000 0.066611
11 C 2 S 0.000000 -0.744961 0.640492 0.000000 -0.947476
12 C 2 S 0.000000 2.018619 -1.704556 0.000000 5.444923
13 C 2 X 0.000000 -0.640650 0.214071 0.000000 0.429870
14 C 2 Y 0.000000 0.635895 -0.283306 0.000000 0.080875
15 C 2 Z -0.449875 0.000000 0.000000 -0.742847 0.000000
16 C 2 X 0.000000 0.855739 -0.330107 0.000000 -2.218124
17 C 2 Y 0.000000 -0.962901 0.971671 0.000000 -0.766736
18 C 2 Z 0.036210 0.000000 0.000000 0.917580 0.000000
19 F 3 S 0.000000 -0.001067 -0.024834 0.000000 0.072327
20 F 3 S 0.000000 0.002849 0.116894 0.000000 -0.281360
21 F 3 S 0.000000 0.057252 -0.233882 0.000000 0.039148
22 F 3 X 0.000000 -0.062778 -0.038291 0.000000 -0.013141
23 F 3 Y 0.000000 0.041128 -0.021041 0.000000 0.008836
24 F 3 Z 0.114669 0.000000 0.000000 -0.049601 0.000000
25 F 3 X 0.000000 -0.110188 0.057350 0.000000 0.109176
26 F 3 Y 0.000000 -0.015982 0.064810 0.000000 -0.022946
27 F 3 Z 0.014259 0.000000 0.000000 -0.071826 0.000000
28 H 4 S -0.622908 0.135597 0.077050 -0.150608 -0.505592
29 H 4 S 0.712363 -0.984148 0.702852 0.652320 -0.496661
30 H 5 S 0.622908 0.135597 0.077050 0.150608 -0.505592
31 H 5 S -0.712363 -0.984148 0.702852 -0.652320 -0.496661
32 F 6 S 0.000000 -0.017421 0.012540 0.000000 -0.071744
33 F 6 S 0.000000 0.075208 -0.071720 0.000000 0.281433
34 F 6 S 0.000000 -0.078769 0.203108 0.000000 -0.048607
35 F 6 X 0.000000 0.064971 0.016703 0.000000 -0.000431
36 F 6 Y 0.000000 0.023569 0.045961 0.000000 -0.011871
37 F 6 Z -0.101784 0.000000 0.000000 -0.050715 0.000000
38 F 6 X 0.000000 0.033615 0.113038 0.000000 0.093289
39 F 6 Y 0.000000 0.018516 -0.063306 0.000000 0.024041
40 F 6 Z -0.009498 0.000000 0.000000 -0.061689 0.000000
41 H 7 S -0.595515 0.145494 0.034553 0.178979 0.500233
42 H 7 S 0.673576 -0.245430 -1.167660 -0.690747 0.483556
43 H 8 S 0.595515 0.145494 0.034553 -0.178979 0.500233
44 H 8 S -0.673576 -0.245430 -1.167660 0.690747 0.483556
36 37 38 39 40
0.9506 1.3934 1.5036 1.7394 1.7818
A'' A' A' A' A''
1 C 1 S 0.000000 -0.037066 -0.027123 0.018765 0.000000
2 C 1 S 0.000000 0.480917 0.522798 -0.159771 0.000000
3 C 1 S 0.000000 -1.317326 -2.918201 0.077910 0.000000
4 C 1 X 0.000000 0.065877 0.027358 -0.123372 0.000000
5 C 1 Y 0.000000 0.031526 0.013829 -0.048212 0.000000
6 C 1 Z 0.618153 0.000000 0.000000 0.000000 0.066704