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(HF)_2_H-bond_surf_slim.log
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----- GAMESS execution script 'rungms' -----
This job is running on host UWO8426A0
under operating system Darwin at Fri Jan 22 08:14:29 CST 2021
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1024-blocks Used Available Capacity iused ifree %iused Mounted on
/dev/disk1s1 976557744 35542832 931886484 4% 877824 9223372036853897983 0% /
GAMESS temporary binary files will be written to /tmp/
GAMESS supplementary output files will be written to /tmp/
Copying input file ../../Users/gutow/.gamessqd/(HF)_2_H-bond_surf_10.inp to your run's scratch directory...
cp ../../Users/gutow/.gamessqd/(HF)_2_H-bond_surf_10.inp /tmp//(HF)_2_H-bond_surf_10.F05
unset echo
Assuming a single but multicore node.
/Applications/gamess//ddikick.x /Applications/gamess//gamess.30Jun2020R1.x (HF)_2_H-bond_surf_10 -ddi 3 3 localhost localhost localhost -scr /tmp/
Distributed Data Interface kickoff program.
Initiating 3 compute processes on 3 nodes to run the following command:
/Applications/gamess//gamess.30Jun2020R1.x (HF)_2_H-bond_surf_10
*******************************************************
* *
* GAMESS VERSION = 30 JUN 2020 (R1) *
* *
* doi.org/10.1063/5.0005188 *
* *
**************** 64 BIT APPLE VERSION *****************
GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM
THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER):
IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA,
YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA,
ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY,
MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI,
JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN,
LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON,
GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA,
DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, PAUL DAY,
ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA,
TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT,
DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER,
MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER,
IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON,
JEFFREY GOUR, FENG LONG GU, EMILIE B. GUIDEZ,
ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA,
KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV,
STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN,
JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA,
MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN,
KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI,
PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI,
KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI,
HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI,
JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI,
JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI,
GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV,
EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI,
JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE,
TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA,
YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD,
HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO,
BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI,
BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE,
SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP,
KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA,
NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER,
JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER,
YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO,
TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN,
WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA,
TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE
SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA,
HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG,
SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH,
PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG,
SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV,
TOBY ZENG
WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP
(IN ALPHABETICAL ORDER):
EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX,
INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY,
JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ,
KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY,
MIE UNIVERSITY, MOSCOW STATE UNIVERSITY,
N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY,
NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL
SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND
TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS
OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY,
PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY,
UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA,
UNIVERSITY OF CALIFORNIA AT SANTA BARBARA,
UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA,
UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA,
UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND,
UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA,
UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO,
UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY
GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE:
MARK S. GORDON (TEAM LEAD),
BRETT BODE (SENIOR ADVISOR),
GIUSEPPE BARCA,
COLLEEN BERTONI,
KRISTOPHER KEIPERT (ADVISOR),
SAROM S. LEANG (DEVELOPMENT LEAD),
BUU PHAM,
JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR),
PENG XU
PARALLEL VERSION RUNNING ON 3 PROCESSORS IN 3 NODES.
EXECUTION OF GAMESS BEGUN Fri Jan 22 08:14:29 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by MacMolPlt 7.7
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SURFACE EXETYP=RUN MAXIT=200 MULT=1 ISPHER=1 $END
INPUT CARD> $SURF IVEC1(1)=2,1 IGRP1=1 DISP1=0.05 ORIG1=-0.2 NDISP1=26 $END
INPUT CARD> $SURF IVEC2(1)=2,3 IGRP2(1)=3,4 DISP2=0.05 ORIG2=-1.1 NDISP2=36 $END
INPUT CARD> $SYSTEM TIMLIM=2879 MEMORY=250000000 $END
INPUT CARD> $BASIS GBASIS=ACCD $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $DATA
INPUT CARD>(HF)_2 surface along H bond
INPUT CARD>CS
INPUT CARD>
INPUT CARD>F 9.0 -0.25100 1.42600 0.00000
INPUT CARD>H 1.0 -0.20100 0.52300 0.00000
INPUT CARD>F 9.0 0.20600 -1.36400 -0.00000
INPUT CARD>H 1.0 1.05000 -1.68300 -0.00000
INPUT CARD> $END
250000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=ACCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
(HF)_2 surface along H bond
THE POINT GROUP OF THE MOLECULE IS CS
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
F 9.0 -0.4743212229 2.6947492585 0.0000000000
H 1.0 -0.3798349235 0.9883266916 0.0000000000
F 9.0 0.3892835535 -2.5775862473 -0.0000000000
H 1.0 1.9842122871 -3.1804088373 -0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 F 2 H 3 F 4 H
1 F 0.0000000 0.9043832 * 2.8271804 * 3.3702347
2 H 0.9043832 * 0.0000000 1.9303932 * 2.5360278 *
3 F 2.8271804 * 1.9303932 * 0.0000000 0.9022732 *
4 H 3.3702347 2.5360278 * 0.9022732 * 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 14710.0000000 0.000720673709
1 S 2 2207.0000000 0.005550486969
1 S 3 502.8000000 0.028254207663
1 S 4 142.6000000 0.106395828367
1 S 5 46.4700000 0.286684201243
1 S 6 16.7000000 0.448437965824
1 S 7 6.3560000 0.264641181411
1 S 8 1.3160000 0.015326060993
2 S 9 14710.0000000 -0.000321193890
2 S 10 2207.0000000 -0.002546191568
2 S 11 502.8000000 -0.012643359508
2 S 12 142.6000000 -0.051957491705
2 S 13 46.4700000 -0.143447138126
2 S 14 16.7000000 -0.332437623296
2 S 15 6.3560000 -0.218659067503
2 S 16 1.3160000 1.095590413862
3 S 17 0.3897000 1.000000000000
4 P 18 22.6700000 0.064834021494
4 P 19 4.9770000 0.340535359831
4 P 20 1.3470000 0.734646406794
5 P 21 0.3471000 1.000000000000
6 D 22 1.6400000 1.000000000000
7 S 23 0.0986300 1.000000000000
8 P 24 0.0850200 1.000000000000
9 D 25 0.4640000 1.000000000000
H
10 S 26 13.0100000 0.033498726390
10 S 27 1.9620000 0.234800801174
10 S 28 0.4446000 0.813682957883
11 S 29 0.1220000 1.000000000000
12 P 30 0.7270000 1.000000000000
13 S 31 0.0297400 1.000000000000
14 P 32 0.1410000 1.000000000000
F
15 S 33 14710.0000000 0.000720673709
15 S 34 2207.0000000 0.005550486969
15 S 35 502.8000000 0.028254207663
15 S 36 142.6000000 0.106395828367
15 S 37 46.4700000 0.286684201243
15 S 38 16.7000000 0.448437965824
15 S 39 6.3560000 0.264641181411
15 S 40 1.3160000 0.015326060993
16 S 41 14710.0000000 -0.000321193890
16 S 42 2207.0000000 -0.002546191568
16 S 43 502.8000000 -0.012643359508
16 S 44 142.6000000 -0.051957491705
16 S 45 46.4700000 -0.143447138126
16 S 46 16.7000000 -0.332437623296
16 S 47 6.3560000 -0.218659067503
16 S 48 1.3160000 1.095590413862
17 S 49 0.3897000 1.000000000000
18 P 50 22.6700000 0.064834021494
18 P 51 4.9770000 0.340535359831
18 P 52 1.3470000 0.734646406794
19 P 53 0.3471000 1.000000000000
20 D 54 1.6400000 1.000000000000
21 S 55 0.0986300 1.000000000000
22 P 56 0.0850200 1.000000000000
23 D 57 0.4640000 1.000000000000
H
24 S 58 13.0100000 0.033498726390
24 S 59 1.9620000 0.234800801174
24 S 60 0.4446000 0.813682957883
25 S 61 0.1220000 1.000000000000
26 P 62 0.7270000 1.000000000000
27 S 63 0.0297400 1.000000000000
28 P 64 0.1410000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 28
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 68
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 = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10
NUMBER OF OCCUPIED ORBITALS (BETA ) = 10
TOTAL NUMBER OF ATOMS = 4
THE NUCLEAR REPULSION ENERGY IS 29.7946950409
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=SURFACE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE 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= 250000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 3 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 mem22= 0
Using Gaussians for PCM contribution to MEP, params: 0.10000E+01 0.10000E-07
----------------
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
ORBITAL PRINTING OPTION: NPREO= 1 68 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 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 64
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A' = 46 A'' = 18
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18%
---------------------------
POTENTIAL SURFACE MAP INPUT
---------------------------
JOB 1 IS RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE
MPLEVL= 0 CCTYP=NONE DFTTYP=NONE
COORD 1 LYING ALONG ATOM PAIR 2 1
HAS ORIGIN=-0.200, DISPLACEMENT= 0.050 AND 26 STEPS.
GROUP 1 CONTAINS 1 ATOMS:
1
COORD 2 LYING ALONG ATOM PAIR 2 3
HAS ORIGIN=-1.100, DISPLACEMENT= 0.050 AND 36 STEPS.
GROUP 2 CONTAINS 2 ATOMS:
3 4
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
F 9.0 -0.4534260321 2.3173821119 0.0000000000
H 1.0 -0.3798349235 0.9883266916 0.0000000000
F 9.0 -0.0489848336 -0.5456146347 0.0000000000
H 1.0 1.5459439001 -1.1484372247 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 F 2 H 3 F 4 H
1 F 0.0000000 0.7043832 * 1.5300749 * 2.1173296 *
2 H 0.7043832 * 0.0000000 0.8303932 * 1.5221905 *
3 F 1.5300749 * 0.8303932 * 0.0000000 0.9022732 *
4 H 2.1173296 * 1.5221905 * 0.9022732 * 0.0000000
* ... LESS THAN 3.000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18%
-------------
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 37244 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 68
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 4
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 64
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH 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= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18%
----------------------
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= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.41%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 48.3860359771
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 2.00E-05
SOSCF WILL OPTIMIZE 540 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 81688 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
SCHWARZ INEQUALITY OVERHEAD: 2346 INTEGRALS, T= 0.00
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 -199.0207453220 -199.0207453220 0.531566837 0.000000000 1410976 1
---------------START SECOND ORDER SCF---------------
2 1 0 -199.6000516513 -0.5793063293 0.083659341 0.047451647 1410972 4
3 2 0 -199.6275900349 -0.0275383836 0.033129941 0.019835555 1410924 16
4 3 0 -199.6328053745 -0.0052153397 0.005541660 0.002046437 1410826 37
5 4 0 -199.6329197722 -0.0001143976 0.001713795 0.000744300 1410697 72
6 5 0 -199.6329310115 -0.0000112394 0.000811709 0.000276967 1410042 184
7 6 0 -199.6329322162 -0.0000012047 0.000207579 0.000079911 1409451 300
8 7 0 -199.6329323369 -0.0000001207 0.000087209 0.000017132 1408351 432
9 8 0 -199.6329323441 -0.0000000072 0.000032633 0.000005064 1405907 739
10 9 0 -199.6329323445 -0.0000000005 0.000007000 0.000001588 1399364 1249
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -199.6329323445 AFTER 10 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-26.3610 -26.1649 -1.8872 -1.5659 -1.0098
A' A' A' A' A'
1 F 1 S -0.000479 1.001676 0.002129 -0.008843 0.008519
2 F 1 S -0.000393 0.002842 0.241671 0.374747 -0.196336
3 F 1 S 0.000974 -0.005665 0.098820 0.338828 -0.357247
4 F 1 X 0.000012 0.000070 0.010679 0.004142 0.003136
5 F 1 Y 0.000058 -0.001401 -0.117532 -0.088393 -0.264873
6 F 1 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
7 F 1 X 0.000138 0.000078 -0.002507 -0.000944 -0.003088
8 F 1 Y -0.000395 0.000348 0.044621 0.022572 -0.082092
9 F 1 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
10 F 1 XX -0.000003 -0.000193 -0.006486 -0.006281 -0.005302
11 F 1 YY 0.000018 0.000387 0.012633 0.013034 0.010965
12 F 1 ZZ -0.000015 -0.000194 -0.006147 -0.006753 -0.005663
13 F 1 XY -0.000020 -0.000071 -0.000940 -0.001107 -0.000436
14 F 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
15 F 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
16 F 1 S 0.003445 -0.011064 0.062751 0.179966 0.002087
17 F 1 X 0.000146 -0.000084 -0.005325 0.004319 0.001808
18 F 1 Y -0.000558 0.002697 -0.025370 -0.040073 -0.018222
19 F 1 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
20 F 1 XX -0.000163 0.000039 0.013031 0.006825 0.000786
21 F 1 YY 0.000316 -0.000086 -0.023409 -0.015005 -0.004314
22 F 1 ZZ -0.000153 0.000047 0.010379 0.008179 0.003528
23 F 1 XY -0.000175 0.000007 0.002678 0.000182 -0.000447
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 H 2 S 0.000096 -0.000781 0.402961 0.240308 0.356769
27 H 2 S 0.003844 0.008074 -0.101184 -0.009656 -0.084595
28 H 2 X -0.000222 -0.000032 0.011604 -0.003443 0.003520
29 H 2 Y 0.000112 -0.001643 -0.017287 0.043386 -0.052405
30 H 2 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
31 H 2 S -0.000094 -0.000025 0.007905 0.000265 -0.005444
32 H 2 X 0.000276 -0.000673 0.010143 0.012944 0.003985
33 H 2 Y -0.003305 0.005558 -0.014832 -0.097873 -0.021992
34 H 2 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
35 F 3 S 1.001471 0.000008 0.001447 0.005169 0.003643
36 F 3 S 0.002374 -0.000501 0.383067 -0.297505 0.010135
37 F 3 S -0.006965 0.000133 0.247823 -0.355883 -0.037054
38 F 3 X 0.000829 0.000104 0.013862 -0.064157 -0.270394
39 F 3 Y 0.000111 -0.000306 0.093824 0.085682 0.383310
40 F 3 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
41 F 3 X -0.000749 -0.000293 0.004015 0.023499 -0.067728
42 F 3 Y -0.000554 0.000174 -0.032091 -0.015510 0.101837
43 F 3 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
44 F 3 XX -0.000068 0.000008 -0.000463 -0.006731 -0.014068
45 F 3 YY 0.000166 -0.000021 0.007551 0.004170 0.013269
46 F 3 ZZ -0.000098 0.000013 -0.007088 0.002562 0.000799
47 F 3 XY -0.000055 0.000034 -0.004711 0.003539 0.004065
48 F 3 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
49 F 3 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
50 F 3 S -0.009676 0.004391 0.111947 -0.202186 -0.015995
51 F 3 X -0.000530 -0.000558 0.029841 -0.006862 -0.028203
52 F 3 Y -0.001304 0.001200 -0.001328 -0.031522 0.031832
53 F 3 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
54 F 3 XX -0.000105 -0.000247 0.001046 0.018455 0.027627
55 F 3 YY -0.000204 0.000217 -0.016903 -0.012790 -0.030701
56 F 3 ZZ 0.000309 0.000030 0.015857 -0.005665 0.003074
57 F 3 XY 0.000355 0.000218 0.014437 -0.006620 0.001572
58 F 3 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
59 F 3 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
60 H 4 S 0.000677 0.000464 0.113726 -0.173540 -0.294066
61 H 4 S 0.004469 0.000947 -0.122480 0.042943 0.019541
62 H 4 X 0.000121 -0.000125 -0.030332 0.038944 0.052691
63 H 4 Y -0.000096 -0.000012 0.013413 -0.013979 -0.012645
64 H 4 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
65 H 4 S 0.000289 0.000200 -0.009245 -0.000613 0.007001
66 H 4 X -0.001592 -0.000306 0.033659 -0.003834 -0.001895
67 H 4 Y 0.000590 0.000139 -0.012289 0.002029 0.001353
68 H 4 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.8411 -0.7834 -0.5928 -0.5715 -0.5514
A' A'' A' A'' A'
1 F 1 S 0.002029 0.000000 0.000509 0.000000 0.001656
2 F 1 S -0.056029 0.000000 0.005199 0.000000 -0.007929
3 F 1 S -0.126285 0.000000 0.081969 0.000000 0.076750
4 F 1 X 0.129578 0.000000 0.512344 0.000000 -0.373702
5 F 1 Y -0.152026 0.000000 0.345340 0.000000 0.435111
6 F 1 Z 0.000000 0.178547 0.000000 0.624973 0.000000
7 F 1 X 0.064382 0.000000 0.350206 0.000000 -0.261831
8 F 1 Y -0.057737 0.000000 0.172555 0.000000 0.237046
9 F 1 Z 0.000000 0.095344 0.000000 0.429623 0.000000
10 F 1 XX -0.002743 0.000000 0.006542 0.000000 0.006558
11 F 1 YY 0.005850 0.000000 -0.011968 0.000000 -0.013520
12 F 1 ZZ -0.003107 0.000000 0.005426 0.000000 0.006962
13 F 1 XY -0.004501 0.000000 -0.009386 0.000000 0.006506
14 F 1 XZ 0.000000 0.000620 0.000000 0.000490 0.000000
15 F 1 YZ 0.000000 -0.005207 0.000000 -0.011507 0.000000
16 F 1 S 0.024031 0.000000 0.008716 0.000000 0.051600
17 F 1 X 0.003063 0.000000 0.050817 0.000000 -0.041800
18 F 1 Y -0.020348 0.000000 0.034437 0.000000 0.038816
19 F 1 Z 0.000000 0.011599 0.000000 0.062086 0.000000
20 F 1 XX 0.002391 0.000000 -0.002048 0.000000 -0.006083
21 F 1 YY -0.001329 0.000000 0.007986 0.000000 0.008408
22 F 1 ZZ -0.001061 0.000000 -0.005938 0.000000 -0.002325
23 F 1 XY 0.006421 0.000000 -0.007408 0.000000 0.007930
24 F 1 XZ 0.000000 0.000437 0.000000 0.003434 0.000000
25 F 1 YZ 0.000000 0.009202 0.000000 -0.010377 0.000000
26 H 2 S 0.143788 0.000000 -0.146149 0.000000 -0.153831
27 H 2 S -0.057587 0.000000 0.003276 0.000000 -0.060067
28 H 2 X 0.040533 0.000000 0.053483 0.000000 -0.014341
29 H 2 Y -0.004281 0.000000 -0.052843 0.000000 -0.086166
30 H 2 Z 0.000000 0.054210 0.000000 0.042306 0.000000
31 H 2 S 0.007022 0.000000 -0.008326 0.000000 -0.017737
32 H 2 X 0.007509 0.000000 0.026885 0.000000 -0.009742
33 H 2 Y -0.013472 0.000000 0.012074 0.000000 -0.029393
34 H 2 Z 0.000000 0.003044 0.000000 0.038708 0.000000
35 F 3 S 0.001419 0.000000 0.000495 0.000000 0.003507
36 F 3 S -0.102392 0.000000 0.068389 0.000000 0.077130
37 F 3 S -0.260927 0.000000 0.138675 0.000000 0.125640
38 F 3 X 0.504011 0.000000 -0.121519 0.000000 0.078016
39 F 3 Y 0.277308 0.000000 0.183382 0.000000 0.419406
40 F 3 Z 0.000000 0.627695 0.000000 -0.244139 0.000000
41 F 3 X 0.270615 0.000000 -0.070948 0.000000 0.077786
42 F 3 Y 0.165391 0.000000 0.107309 0.000000 0.293407
43 F 3 Z 0.000000 0.406269 0.000000 -0.191177 0.000000
44 F 3 XX 0.008817 0.000000 -0.004106 0.000000 0.002073
45 F 3 YY -0.001848 0.000000 0.000047 0.000000 -0.003344
46 F 3 ZZ -0.006969 0.000000 0.004059 0.000000 0.001271
47 F 3 XY 0.003403 0.000000 0.007470 0.000000 0.005163
48 F 3 XZ 0.000000 0.006241 0.000000 -0.003210 0.000000
49 F 3 YZ 0.000000 0.004727 0.000000 0.001512 0.000000
50 F 3 S 0.030151 0.000000 0.000999 0.000000 0.056016
51 F 3 X 0.045063 0.000000 -0.030642 0.000000 0.011573
52 F 3 Y 0.008257 0.000000 0.014704 0.000000 0.056958
53 F 3 Z 0.000000 0.035540 0.000000 -0.036151 0.000000
54 F 3 XX -0.002949 0.000000 0.012256 0.000000 0.008690
55 F 3 YY -0.003986 0.000000 -0.012817 0.000000 -0.016304
56 F 3 ZZ 0.006935 0.000000 0.000561 0.000000 0.007614
57 F 3 XY 0.020119 0.000000 -0.004996 0.000000 0.020212
58 F 3 XZ 0.000000 0.014889 0.000000 -0.001788 0.000000
59 F 3 YZ 0.000000 -0.002194 0.000000 -0.005756 0.000000
60 H 4 S 0.248341 0.000000 -0.149499 0.000000 -0.040294
61 H 4 S -0.050280 0.000000 0.013084 0.000000 -0.039827
62 H 4 X -0.037794 0.000000 0.020495 0.000000 0.006517
63 H 4 Y 0.031274 0.000000 0.002736 0.000000 0.010292
64 H 4 Z 0.000000 0.021916 0.000000 -0.011213 0.000000
65 H 4 S -0.009244 0.000000 0.007320 0.000000 0.010428
66 H 4 X 0.021894 0.000000 -0.014976 0.000000 0.008253
67 H 4 Y -0.003409 0.000000 0.017538 0.000000 -0.000691
68 H 4 Z 0.000000 0.004019 0.000000 -0.004545 0.000000
11 12 13 14 15
0.0205 0.0766 0.1691 0.1801 0.1841
A' A' A' A' A''
1 F 1 S 0.001138 0.000090 -0.005715 -0.006818 0.000000
2 F 1 S -0.017410 -0.031438 -0.034571 -0.014956 0.000000
3 F 1 S -0.065752 -0.152246 0.026467 0.173904 0.000000
4 F 1 X -0.007469 0.014568 -0.042535 0.033295 0.000000
5 F 1 Y 0.018103 -0.032911 -0.009347 0.068171 0.000000
6 F 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.082826
7 F 1 X -0.013741 0.019459 0.083976 -0.006002 0.000000
8 F 1 Y 0.027884 0.061929 -0.069810 0.046846 0.000000
9 F 1 Z -0.000000 0.000000 -0.000000 -0.000000 0.088213
10 F 1 XX 0.000831 0.002145 -0.001078 -0.000089 0.000000
11 F 1 YY -0.001341 -0.003925 0.001103 -0.000320 0.000000
12 F 1 ZZ 0.000510 0.001780 -0.000024 0.000409 0.000000
13 F 1 XY 0.000123 0.001005 0.003557 -0.002232 0.000000
14 F 1 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000480
15 F 1 YZ -0.000000 0.000000 -0.000000 -0.000000 0.007219
16 F 1 S -1.002652 -1.310853 -1.007202 6.484611 0.000000
17 F 1 X -0.088580 0.150145 0.179759 -0.045045 0.000000
18 F 1 Y 0.338663 -0.043678 0.506315 -2.272371 0.000000
19 F 1 Z -0.000000 0.000000 -0.000000 -0.000000 0.631701
20 F 1 XX -0.001006 0.000278 0.000745 0.007073 0.000000
21 F 1 YY 0.000979 -0.002166 0.006125 -0.007916 0.000000
22 F 1 ZZ 0.000027 0.001888 -0.006870 0.000843 0.000000
23 F 1 XY 0.005263 -0.007172 -0.049321 0.015396 0.000000
24 F 1 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.000855
25 F 1 YZ -0.000000 0.000000 -0.000000 -0.000000 -0.071623
26 H 2 S 0.006713 0.020690 -0.011812 0.001567 0.000000
27 H 2 S 0.571616 1.617318 -1.851176 -0.259535 0.000000
28 H 2 X 0.001398 -0.004303 -0.057412 0.013334 0.000000
29 H 2 Y -0.006652 0.025453 -0.024648 -0.029270 0.000000
30 H 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.071964
31 H 2 S -0.724329 3.272721 0.422164 0.824641 0.000000
32 H 2 X 0.066135 -0.136316 -0.808210 0.519766 0.000000
33 H 2 Y 0.152823 0.167858 0.375447 -1.845945 0.000000
34 H 2 Z -0.000000 0.000000 -0.000000 -0.000000 -1.142505
35 F 3 S -0.000392 -0.002634 -0.016159 -0.002565 0.000000
36 F 3 S -0.044277 -0.026446 -0.069096 -0.076879 0.000000
37 F 3 S -0.118241 -0.029086 0.117238 -0.246022 0.000000
38 F 3 X -0.072926 0.017599 -0.185740 -0.086003 0.000000
39 F 3 Y 0.060916 -0.000704 -0.000407 0.137547 0.000000
40 F 3 Z -0.000000 0.000000 -0.000000 -0.000000 -0.133467
41 F 3 X -0.094411 0.008633 -0.013778 0.025570 0.000000
42 F 3 Y 0.039329 -0.013911 -0.002170 0.060470 0.000000
43 F 3 Z -0.000000 0.000000 -0.000000 -0.000000 -0.046749
44 F 3 XX -0.000162 0.000721 0.000800 0.003188 0.000000
45 F 3 YY -0.000292 0.000006 -0.003448 -0.001184 0.000000
46 F 3 ZZ 0.000454 -0.000727 0.002648 -0.002004 0.000000
47 F 3 XY -0.000556 -0.000244 -0.007692 0.004681 0.000000
48 F 3 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.001509
49 F 3 YZ -0.000000 0.000000 -0.000000 -0.000000 -0.010729
50 F 3 S -0.515998 -1.073812 5.523571 -3.717781 0.000000
51 F 3 X -0.353538 0.287244 1.674126 0.726657 0.000000
52 F 3 Y 0.391716 -0.590653 1.077986 -3.347560 0.000000
53 F 3 Z -0.000000 0.000000 -0.000000 -0.000000 1.450222
54 F 3 XX 0.001858 -0.004684 0.017591 0.008000 0.000000
55 F 3 YY -0.004012 0.003581 -0.009322 0.000720 0.000000
56 F 3 ZZ 0.002154 0.001103 -0.008269 -0.008720 0.000000
57 F 3 XY 0.000001 0.003330 0.035309 -0.035372 0.000000
58 F 3 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.008497
59 F 3 YZ -0.000000 0.000000 -0.000000 -0.000000 0.067223
60 H 4 S 0.036795 0.013193 0.079696 0.058082 0.000000
61 H 4 S 0.645633 0.000354 -2.162004 -1.157267 0.000000
62 H 4 X 0.015452 0.001924 0.038479 0.030168 0.000000
63 H 4 Y -0.001451 -0.001153 -0.017083 -0.023149 0.000000
64 H 4 Z -0.000000 0.000000 -0.000000 -0.000000 0.017707
65 H 4 S 1.916075 -2.128919 -1.194564 -1.817663 0.000000
66 H 4 X -0.085919 -0.024922 0.703240 0.841054 0.000000
67 H 4 Y -0.025729 0.106251 -0.272514 -0.063171 0.000000
68 H 4 Z -0.000000 0.000000 -0.000000 -0.000000 -0.139603
16 17 18 19 20
0.2407 0.2751 0.3042 0.3176 0.3441
A' A' A'' A' A'
1 F 1 S 0.020282 -0.001358 -0.000000 -0.018236 0.001054
2 F 1 S 0.047298 -0.012688 -0.000000 -0.019012 -0.078644
3 F 1 S -0.154620 -0.011510 -0.000000 0.271921 -0.129393
4 F 1 X -0.001830 0.146676 -0.000000 0.001700 0.006118
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41 F 3 X 0.123873 -0.146491 -0.000000 0.203336 0.309549
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45 F 3 YY 0.005262 -0.002769 -0.000000 0.001202 -0.001025
46 F 3 ZZ -0.001533 0.003354 -0.000000 0.010041 0.006956
47 F 3 XY -0.004554 -0.001694 -0.000000 0.000179 0.011352
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50 F 3 S -1.738030 3.039122 -0.000000 0.592654 8.932864
51 F 3 X 1.511073 -0.471418 -0.000000 3.724355 0.832168
52 F 3 Y -1.868248 2.281314 -0.000000 -1.722194 0.961885
53 F 3 Z -0.000000 -0.000000 -1.138408 0.000000 -0.000000
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55 F 3 YY -0.015952 -0.011924 -0.000000 0.029478 -0.039005
56 F 3 ZZ -0.003633 -0.012550 -0.000000 -0.036956 -0.007995
57 F 3 XY 0.004291 -0.038482 -0.000000 -0.011599 -0.035024
58 F 3 XZ -0.000000 -0.000000 -0.009219 0.000000 -0.000000
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61 H 4 S -1.850576 -0.360029 -0.000000 -5.186482 -4.047773
62 H 4 X 0.020126 -0.000507 -0.000000 0.035254 0.025241
63 H 4 Y -0.019301 0.022841 -0.000000 -0.019547 -0.010746
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65 H 4 S -0.850520 1.020391 -0.000000 -0.980479 0.869326
66 H 4 X 0.374412 0.499853 -0.000000 -0.003775 0.499064
67 H 4 Y -0.319758 -0.846326 -0.000000 -0.368845 -0.215673
68 H 4 Z -0.000000 -0.000000 0.043956 0.000000 -0.000000
21 22 23 24 25
0.3839 0.3999 0.4528 0.6134 0.6148
A'' A' A' A'' A'
1 F 1 S 0.000000 0.024859 0.002915 0.000000 0.010085
2 F 1 S 0.000000 0.113768 0.017521 0.000000 -0.012086
3 F 1 S 0.000000 -0.609859 -0.282459 0.000000 -0.375763
4 F 1 X 0.000000 -0.007297 0.027814 0.000000 0.004608
5 F 1 Y 0.000000 0.081544 0.073199 0.000000 0.032890
6 F 1 Z 0.012822 0.000000 -0.000000 -0.186581 -0.000000
7 F 1 X 0.000000 0.036228 0.012490 0.000000 0.063746
8 F 1 Y 0.000000 0.283995 0.245989 0.000000 0.079758
9 F 1 Z 0.032774 0.000000 -0.000000 -0.766027 -0.000000
10 F 1 XX 0.000000 0.008598 0.000915 0.000000 0.003213
11 F 1 YY 0.000000 -0.016251 -0.007249 0.000000 0.000235
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13 F 1 XY 0.000000 -0.003132 0.005185 0.000000 -0.003614
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17 F 1 X 0.000000 -1.012829 0.439162 0.000000 0.153242
18 F 1 Y 0.000000 4.695466 1.794259 0.000000 0.001775
19 F 1 Z 0.522745 0.000000 -0.000000 -0.992515 -0.000000
20 F 1 XX 0.000000 -0.030315 -0.001847 0.000000 0.021908
21 F 1 YY 0.000000 0.052728 -0.010233 0.000000 -0.038753
22 F 1 ZZ 0.000000 -0.022413 0.012080 0.000000 0.016846
23 F 1 XY 0.000000 -0.001552 -0.016912 0.000000 0.031224
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28 H 2 X 0.000000 -0.001970 -0.050983 0.000000 0.011557
29 H 2 Y 0.000000 0.162154 0.118802 0.000000 0.078080
30 H 2 Z -0.020522 0.000000 -0.000000 0.145460 -0.000000
31 H 2 S 0.000000 0.093686 -0.315325 0.000000 -0.500645
32 H 2 X 0.000000 -0.613064 -0.296791 0.000000 -0.889688
33 H 2 Y 0.000000 5.888958 2.178263 0.000000 1.851687
34 H 2 Z -0.095934 0.000000 -0.000000 3.135471 -0.000000
35 F 3 S 0.000000 -0.038319 -0.011825 0.000000 0.031261
36 F 3 S 0.000000 -0.085468 -0.060103 0.000000 -0.059551
37 F 3 S 0.000000 0.707792 0.155752 0.000000 -0.934687
38 F 3 X 0.000000 0.009320 0.041221 0.000000 -0.246048
39 F 3 Y 0.000000 0.047613 0.124484 0.000000 0.101534
40 F 3 Z -0.052815 0.000000 -0.000000 -0.179829 -0.000000
41 F 3 X 0.000000 -0.004532 0.113929 0.000000 -0.790986
42 F 3 Y 0.000000 0.207835 0.508353 0.000000 0.531199
43 F 3 Z -0.198037 0.000000 -0.000000 -0.612314 -0.000000
44 F 3 XX 0.000000 -0.007641 -0.011528 0.000000 -0.005833
45 F 3 YY 0.000000 0.011677 0.016242 0.000000 0.008875
46 F 3 ZZ 0.000000 -0.004036 -0.004714 0.000000 -0.003041
47 F 3 XY 0.000000 0.003799 -0.018079 0.000000 -0.007257
48 F 3 XZ 0.022013 0.000000 -0.000000 -0.006402 -0.000000
49 F 3 YZ -0.007937 0.000000 -0.000000 0.015615 -0.000000
50 F 3 S 0.000000 17.195374 7.466408 0.000000 -6.660901
51 F 3 X 0.000000 0.470188 -1.037141 0.000000 -2.148981
52 F 3 Y 0.000000 3.831434 4.506487 0.000000 1.155351
53 F 3 Z -1.591619 0.000000 -0.000000 -1.128855 -0.000000
54 F 3 XX 0.000000 0.028128 0.002868 0.000000 0.023327
55 F 3 YY 0.000000 -0.034089 0.004436 0.000000 0.025168
56 F 3 ZZ 0.000000 0.005961 -0.007304 0.000000 -0.048494
57 F 3 XY 0.000000 -0.038142 0.012430 0.000000 -0.046926
58 F 3 XZ -0.034223 0.000000 -0.000000 0.032143 -0.000000
59 F 3 YZ 0.027977 0.000000 -0.000000 -0.088926 -0.000000
60 H 4 S 0.000000 -0.026373 0.070713 0.000000 0.326448
61 H 4 S 0.000000 -3.166494 0.284137 0.000000 9.992082
62 H 4 X 0.000000 0.035943 0.013502 0.000000 0.019184
63 H 4 Y 0.000000 -0.007591 -0.004991 0.000000 -0.016442
64 H 4 Z -0.000667 0.000000 -0.000000 -0.006426 -0.000000
65 H 4 S 0.000000 0.165364 0.527788 0.000000 1.123538
66 H 4 X 0.000000 0.420930 -0.567268 0.000000 -3.774099
67 H 4 Y 0.000000 0.324554 -1.941664 0.000000 1.733781
68 H 4 Z 1.819397 0.000000 -0.000000 0.250327 -0.000000
26 27 28 29 30
0.6757 0.7190 0.8900 1.0087 1.2416
A' A' A' A' A''
1 F 1 S 0.001493 0.041750 -0.049821 0.056656 0.000000
2 F 1 S 0.005965 0.004263 -0.001867 -0.041511 0.000000
3 F 1 S -0.037288 -0.887110 1.385562 -2.239087 0.000000
4 F 1 X -0.214957 -0.018909 0.031877 0.056657 0.000000
5 F 1 Y -0.030949 0.062324 -0.007108 -0.007347 0.000000
6 F 1 Z 0.000000 0.000000 -0.000000 0.000000 0.031927
7 F 1 X -0.930695 -0.185248 -0.201080 0.039842 0.000000
8 F 1 Y -0.050667 0.472243 0.026016 -0.293012 0.000000
9 F 1 Z 0.000000 0.000000 -0.000000 0.000000 -0.181928
10 F 1 XX -0.000510 0.008993 -0.008445 0.017642 0.000000
11 F 1 YY -0.004067 -0.020825 0.018540 -0.033451 0.000000
12 F 1 ZZ 0.004577 0.011832 -0.010094 0.015809 0.000000
13 F 1 XY -0.007573 0.006286 0.000070 0.007543 0.000000
14 F 1 XZ 0.000000 0.000000 -0.000000 0.000000 0.010941
15 F 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.011895
16 F 1 S -2.057138 -4.669422 10.260091 -17.481979 0.000000
17 F 1 X -1.055962 -0.231857 -0.515272 -0.553579 0.000000
18 F 1 Y 0.623176 1.247955 -2.333604 3.874775 0.000000
19 F 1 Z 0.000000 0.000000 -0.000000 0.000000 -0.246660
20 F 1 XX -0.043659 0.013757 -0.050869 -0.126806 0.000000
21 F 1 YY 0.036658 -0.044123 -0.002777 0.180715 0.000000
22 F 1 ZZ 0.007001 0.030367 0.053646 -0.053908 0.000000
23 F 1 XY 0.138846 0.042848 0.116226 0.028038 0.000000
24 F 1 XZ 0.000000 0.000000 -0.000000 0.000000 -0.440476
25 F 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.420981
26 H 2 S -0.001444 -0.076697 0.128010 0.015447 0.000000
27 H 2 S 0.542827 15.061147 -3.332901 3.247419 0.000000
28 H 2 X 0.158106 0.040868 0.050208 0.031125 0.000000
29 H 2 Y 0.012991 -0.007931 -0.043058 0.058964 0.000000
30 H 2 Z 0.000000 0.000000 -0.000000 0.000000 0.162723
31 H 2 S -0.848430 1.010542 -0.053533 0.043123 0.000000
32 H 2 X 4.338305 1.113361 1.614437 -0.709382 0.000000
33 H 2 Y 0.058224 -1.986242 -5.517611 9.793362 0.000000
34 H 2 Z 0.000000 0.000000 -0.000000 0.000000 0.962903
35 F 3 S -0.001307 0.040009 -0.031319 -0.073303 0.000000
36 F 3 S 0.010371 -0.034822 -0.104650 -0.047517 0.000000
37 F 3 S 0.027651 -1.255082 0.010925 2.127159 0.000000
38 F 3 X -0.107915 -0.017572 -0.155432 -0.117494 0.000000
39 F 3 Y -0.021387 -0.076272 0.047401 0.021266 0.000000
40 F 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.071168
41 F 3 X -0.395014 0.254127 0.491071 0.151423 0.000000
42 F 3 Y -0.151651 -0.577578 -0.257306 -0.272949 0.000000
43 F 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.091406
44 F 3 XX -0.013612 0.013428 0.037639 0.005974 0.000000
45 F 3 YY 0.006190 -0.024673 -0.023605 0.023627 0.000000
46 F 3 ZZ 0.007422 0.011244 -0.014033 -0.029602 0.000000
47 F 3 XY 0.017944 0.003924 -0.022175 -0.026142 0.000000
48 F 3 XZ 0.000000 0.000000 -0.000000 0.000000 0.010515
49 F 3 YZ 0.000000 0.000000 -0.000000 0.000000 -0.002800
50 F 3 S 2.741688 -6.156076 0.187668 18.129711 0.000000
51 F 3 X -2.135774 1.079538 2.751518 0.180878 0.000000
52 F 3 Y 2.138036 -2.330352 -2.569760 3.381448 0.000000
53 F 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.609484
54 F 3 XX 0.012507 0.076880 0.302117 0.259109 0.000000
55 F 3 YY -0.023850 -0.065566 -0.103330 -0.201105 0.000000
56 F 3 ZZ 0.011343 -0.011314 -0.198787 -0.058003 0.000000
57 F 3 XY -0.110658 -0.048152 -0.270147 -0.196172 0.000000
58 F 3 XZ 0.000000 0.000000 -0.000000 0.000000 -0.340546
59 F 3 YZ 0.000000 0.000000 -0.000000 0.000000 -0.728624
60 H 4 S -0.111496 0.048292 0.700530 0.341551 0.000000
61 H 4 S -1.223141 -2.781101 -8.986025 -4.303443 0.000000
62 H 4 X 0.012666 0.083992 0.366849 0.215929 0.000000
63 H 4 Y 0.054042 0.026936 -0.116281 -0.127193 0.000000
64 H 4 Z 0.000000 0.000000 -0.000000 0.000000 0.054940
65 H 4 S 0.849405 -0.379664 -0.307970 0.072151 0.000000
66 H 4 X 0.888833 0.766115 1.873827 0.839495 0.000000
67 H 4 Y -1.774779 -0.619696 -0.813021 -0.321884 0.000000
68 H 4 Z 0.000000 0.000000 -0.000000 0.000000 0.222459
31 32 33 34 35
1.2695 1.3026 1.3907 1.4618 1.4733
A' A'' A' A'' A'
1 F 1 S 0.011352 0.000000 -0.009918 0.000000 -0.008564
2 F 1 S 0.034172 0.000000 -0.057307 0.000000 -0.113347
3 F 1 S 0.233850 0.000000 -0.421151 0.000000 -0.240506
4 F 1 X -0.079929 0.000000 -0.134657 0.000000 -0.012654
5 F 1 Y 0.006114 0.000000 0.042775 0.000000 0.126385
6 F 1 Z -0.000000 0.013054 -0.000000 -0.053932 -0.000000
7 F 1 X 0.134881 0.000000 -0.096318 0.000000 -0.100488
8 F 1 Y -0.312512 0.000000 0.536829 0.000000 0.467481
9 F 1 Z -0.000000 -0.111473 -0.000000 0.046200 -0.000000
10 F 1 XX -0.009279 0.000000 -0.017176 0.000000 -0.003431
11 F 1 YY 0.001556 0.000000 0.002420 0.000000 0.022615
12 F 1 ZZ 0.007723 0.000000 0.014756 0.000000 -0.019183
13 F 1 XY -0.007849 0.000000 0.003880 0.000000 -0.001333
14 F 1 XZ -0.000000 -0.014190 -0.000000 -0.019248 -0.000000
15 F 1 YZ -0.000000 0.006081 -0.000000 -0.001037 -0.000000
16 F 1 S -1.672097 0.000000 -1.027522 0.000000 0.848352
17 F 1 X -0.071128 0.000000 -0.753038 0.000000 -0.099720
18 F 1 Y 0.450383 0.000000 0.223726 0.000000 -0.410491
19 F 1 Z -0.000000 -0.498432 -0.000000 0.020910 -0.000000
20 F 1 XX 0.394351 0.000000 0.454380 0.000000 -0.508317
21 F 1 YY -0.079975 0.000000 0.130800 0.000000 0.336971
22 F 1 ZZ -0.314376 0.000000 -0.585181 0.000000 0.171346
23 F 1 XY -0.305931 0.000000 0.587423 0.000000 -0.119136
24 F 1 XZ -0.000000 0.429723 -0.000000 0.767473 -0.000000
25 F 1 YZ -0.000000 0.432355 -0.000000 0.187457 -0.000000
26 H 2 S -0.107499 0.000000 0.166499 0.000000 0.460609
27 H 2 S -0.365923 0.000000 1.103356 0.000000 4.905141
28 H 2 X -0.109753 0.000000 0.042794 0.000000 0.042039
29 H 2 Y -0.188804 0.000000 0.187762 0.000000 -0.184962
30 H 2 Z -0.000000 0.074767 -0.000000 0.006712 -0.000000
31 H 2 S 0.024881 0.000000 -0.135310 0.000000 0.461558
32 H 2 X -0.242920 0.000000 1.444372 0.000000 0.411064
33 H 2 Y 0.418213 0.000000 -0.222883 0.000000 -1.911126
34 H 2 Z -0.000000 0.825941 -0.000000 0.131089 -0.000000
35 F 3 S -0.007758 0.000000 0.011594 0.000000 -0.021145
36 F 3 S -0.012709 0.000000 0.011994 0.000000 -0.149956
37 F 3 S 0.088220 0.000000 -0.280936 0.000000 -0.960308
38 F 3 X -0.017380 0.000000 0.227712 0.000000 0.191353
39 F 3 Y 0.071439 0.000000 -0.031410 0.000000 0.126873
40 F 3 Z -0.000000 -0.049007 -0.000000 -0.003232 -0.000000
41 F 3 X 0.213162 0.000000 -0.483821 0.000000 -0.095789
42 F 3 Y -0.237197 0.000000 0.231105 0.000000 -0.892012
43 F 3 Z -0.000000 -0.003522 -0.000000 0.064656 -0.000000
44 F 3 XX -0.003279 0.000000 -0.018104 0.000000 -0.008435
45 F 3 YY -0.008169 0.000000 0.011131 0.000000 0.009213
46 F 3 ZZ 0.011449 0.000000 0.006973 0.000000 -0.000779
47 F 3 XY 0.005871 0.000000 -0.003307 0.000000 -0.006121
48 F 3 XZ -0.000000 -0.006181 -0.000000 -0.004541 -0.000000
49 F 3 YZ -0.000000 -0.007803 -0.000000 0.004221 -0.000000
50 F 3 S 4.080807 0.000000 0.671683 0.000000 -4.254018
51 F 3 X 0.903033 0.000000 -0.119622 0.000000 0.665560
52 F 3 Y 1.027827 0.000000 0.407231 0.000000 -1.405620
53 F 3 Z -0.000000 0.329414 -0.000000 -0.416106 -0.000000
54 F 3 XX 0.503926 0.000000 0.071255 0.000000 -0.179416
55 F 3 YY 0.064116 0.000000 0.217124 0.000000 0.680728
56 F 3 ZZ -0.568042 0.000000 -0.288379 0.000000 -0.501312
57 F 3 XY 0.568732 0.000000 -0.389702 0.000000 0.012990
58 F 3 XZ -0.000000 0.714237 -0.000000 -0.577235 -0.000000
59 F 3 YZ -0.000000 -0.398735 -0.000000 -0.170815 -0.000000
60 H 4 S 0.077309 0.000000 -0.197798 0.000000 0.073999
61 H 4 S -2.584386 0.000000 -0.390636 0.000000 -1.055013
62 H 4 X 0.069104 0.000000 -0.224776 0.000000 -0.081161
63 H 4 Y 0.030845 0.000000 0.037767 0.000000 -0.080415
64 H 4 Z -0.000000 0.111729 -0.000000 -0.290638 -0.000000
65 H 4 S -0.033989 0.000000 0.151634 0.000000 -0.231605
66 H 4 X 0.275808 0.000000 0.134706 0.000000 0.482384
67 H 4 Y -0.838748 0.000000 -0.278553 0.000000 0.211443
68 H 4 Z -0.000000 -0.742207 -0.000000 0.442748 -0.000000
36 37 38 39 40
1.5237 1.5694 1.5952 1.8009 1.8682
A' A' A'' A' A''
1 F 1 S 0.052879 0.002776 -0.000000 0.002794 -0.000000
2 F 1 S 0.178017 0.019284 -0.000000 0.037422 -0.000000
3 F 1 S 2.123974 -0.403602 -0.000000 0.057672 -0.000000
4 F 1 X -0.044610 -0.099269 -0.000000 0.270670 -0.000000