LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity
quantum_package/tests/input/HBO.out

620 lines
32 KiB
Plaintext
Raw Permalink Blame History

----- GAMESS execution script -----
This job is running on host LPQLX15
under operating system Linux at jeudi 16 avril 2015, 11:11:32 (UTC+0200)
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda1 464085784 81207016 359281456 19% /
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/usr/local/gamess/gamess.01.x HBO
******************************************************
* GAMESS VERSION = 22 FEB 2006 (R5) *
* 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) *
***************** AMD 64 BIT 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, ROB BELL,
PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI
UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, 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 AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER
EXECUTION OF GAMESS BEGUN Thu Apr 16 11:11:32 2015
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>
INPUT CARD> $CONTRL
INPUT CARD> RUNTYP=ENERGY
INPUT CARD> MULT=1
INPUT CARD> SCFTYP=ROHF
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HCORE
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD> HBO
INPUT CARD>C1
INPUT CARD>H 1.0 0. 0. 0.
INPUT CARD>S 3
INPUT CARD> 1 18.7311370 0.0334946
INPUT CARD> 2 2.8253944 0.2347269
INPUT CARD> 3 0.6401217 0.8137573
INPUT CARD>S 1
INPUT CARD> 1 0.1612778 1.0000000
INPUT CARD>
INPUT CARD>B 5.0 1.1660 0. 0.
INPUT CARD>S 4
INPUT CARD> 1 330.7528500 0.0179942
INPUT CARD> 2 49.8438650 0.1246937
INPUT CARD> 3 11.1170540 0.4343354
INPUT CARD> 4 2.9227243 0.5609794
INPUT CARD>L 3
INPUT CARD> 1 5.6812646 -0.1303871 0.0637429
INPUT CARD> 2 1.4544046 -0.2514344 0.2761331
INPUT CARD> 3 0.4283786 1.2051292 0.7773866
INPUT CARD>L 1
INPUT CARD> 1 0.1442192 1.0000000 1.0000000
INPUT CARD>
INPUT CARD>B 8.0 2.3660 0. 0.
INPUT CARD>S 4
INPUT CARD> 1 883.2728600 0.0175506
INPUT CARD> 2 133.1292800 0.1228292
INPUT CARD> 3 29.9064080 0.4348836
INPUT CARD> 4 7.9786772 0.5600108
INPUT CARD>L 3
INPUT CARD> 1 16.1944470 -0.1134010 0.0685453
INPUT CARD> 2 3.7800860 -0.1772865 0.3312254
INPUT CARD> 3 1.0709836 1.1504079 0.7346079
INPUT CARD>L 1
INPUT CARD> 1 0.2838798 1.0000000 1.0000000
INPUT CARD>
INPUT CARD> $END
..... DONE SETTING UP THE RUN .....
1000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
HBO
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.0000000000 0.0000000000
B 5.0 2.2034205017 0.0000000000 0.0000000000
B 8.0 4.4710916869 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H B B
1 H 0.0000000 1.1660000 * 2.3660000 *
2 B 1.1660000 * 0.0000000 1.2000000 *
3 B 2.3660000 * 1.2000000 * 0.0000000
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)
H
1 S 1 18.7311370 0.033494602358
1 S 2 2.8253944 0.234726916524
1 S 3 0.6401217 0.813757357284
2 S 4 0.1612778 1.000000000000
B
3 S 5 330.7528500 0.017994199122
3 S 6 49.8438650 0.124693693914
3 S 7 11.1170540 0.434335378802
3 S 8 2.9227243 0.560979372621
4 L 9 5.6812646 -0.130387101955 0.063742897507
4 L 10 1.4544046 -0.251434403769 0.276133089199
4 L 11 0.4283786 1.205129218067 0.777386569593
5 L 12 0.1442192 1.000000000000 1.000000000000
B
6 S 13 883.2728600 0.017550600144
6 S 14 133.1292800 0.122829201010
6 S 15 29.9064080 0.434883603578
6 S 16 7.9786772 0.560010804607
7 L 17 16.1944470 -0.113401005792 0.068545299729
7 L 18 3.7800860 -0.177286509055 0.331225398691
7 L 19 1.0709836 1.150407958755 0.734607897097
8 L 20 0.2838798 1.000000000000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 8
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 20
NUMBER OF ELECTRONS = 14
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7
NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 21.6977130101
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
$CONTRL OPTIONS
---------------
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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 365.00 DAYS.
PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
----------------
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 20 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= F
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 20
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
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 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HCORE 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 HCORE ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
7 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
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
7 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
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
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 89392 WORDS OF MEMORY.
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 = 169
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 678
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1045
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3095
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7058
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------------------
ROHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 21.6977130101
MAXIT = 30 NPUNCH= 2 MULT= 1
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
SOSCF WILL OPTIMIZE 91 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF STEP= 34446 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 -89.6780199978 -89.6780199978 13.802827629 0.000000000
2 1 -86.8672057689 2.8108142288 13.697658380 1.147034737
3 2 -90.7237904418 -3.8565846728 6.184375907 0.885015488
4 3 -88.5602746012 2.1635158406 6.139277282 0.784307787
5 0 -90.8787176080 -2.3184430069 2.371801774 0.897367372
---------------START SECOND ORDER SCF---------------
6 1 -99.6901335684 -8.8114159604 0.589370704 0.247448832
7 2 -99.6027127341 0.0874208344 0.282419417 0.261235193
8 3 -100.0104700579 -0.4077573239 0.097896975 0.028403161
9 4 -100.0166758568 -0.0062057989 0.041892588 0.022623440
10 5 -100.0185127886 -0.0018369318 0.005554114 0.004257220
11 6 -100.0185731832 -0.0000603946 0.002182788 0.001537483
12 7 -100.0185817542 -0.0000085710 0.000686329 0.000164155
13 8 -100.0185822279 -0.0000004737 0.000159733 0.000052231
14 9 -100.0185822583 -0.0000000304 0.000031771 0.000009807
15 10 -100.0185822589 -0.0000000006 0.000003729 0.000001197
16 11 -100.0185822589 -0.0000000000 0.000000462 0.000000205
-----------------
DENSITY CONVERGED
-----------------
FINAL ROHF ENERGY IS -100.0185822589 AFTER 16 ITERATIONS
--------------------
SPIN SZ = 0.000
S-SQUARED = -0.000
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.5358 -7.6507 -1.3450 -0.6694 -0.6084
A A A A A
1 H 1 S 0.000344 -0.001283 0.014215 0.292154 0.137956
2 H 1 S 0.009984 0.010621 -0.040706 0.189877 0.183728
3 B 2 S 0.001078 0.993835 -0.103615 -0.167500 0.038365
4 B 2 S 0.003671 0.056948 0.125777 0.229996 -0.092389
5 B 2 X 0.000735 0.002873 0.178961 -0.173521 -0.351664
6 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
7 B 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
8 B 2 S 0.007386 -0.022682 0.028991 0.265728 0.011974
9 B 2 X 0.019131 0.008736 -0.072950 -0.150274 0.027354
10 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
11 B 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
12 O 3 S 0.992054 -0.001164 -0.212590 0.045561 -0.066200
13 O 3 S 0.053959 0.001671 0.432154 -0.104949 0.138600
14 O 3 X -0.002799 -0.001577 -0.143624 -0.191121 0.522743
15 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
16 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
17 O 3 S -0.038715 -0.006953 0.509977 -0.099891 0.303790
18 O 3 X 0.008857 0.005154 -0.052386 -0.130143 0.293535
19 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
20 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.5169 -0.5169 0.1699 0.1699 0.2267
A A A A A
1 H 1 S 0.000000 0.000000 0.000000 0.000000 -0.150419
2 H 1 S 0.000000 0.000000 0.000000 0.000000 -1.466998
3 B 2 S 0.000000 0.000000 0.000000 0.000000 -0.144359
4 B 2 S 0.000000 0.000000 0.000000 0.000000 -0.048306
5 B 2 X 0.000000 0.000000 0.000000 0.000000 -0.139034
6 B 2 Y -0.083449 0.221695 0.137663 0.278557 0.000000
7 B 2 Z 0.221695 0.083449 0.278557 -0.137663 0.000000
8 B 2 S 0.000000 0.000000 0.000000 0.000000 2.027943
9 B 2 X 0.000000 0.000000 0.000000 0.000000 -0.144405
10 B 2 Y -0.050412 0.133928 0.379815 0.768545 0.000000
11 B 2 Z 0.133928 0.050412 0.768545 -0.379815 0.000000
12 O 3 S 0.000000 0.000000 0.000000 0.000000 0.053464
13 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.086787
14 O 3 X 0.000000 0.000000 0.000000 0.000000 0.153448
15 O 3 Y -0.190568 0.506276 -0.136229 -0.275656 0.000000
16 O 3 Z 0.506276 0.190568 -0.275656 0.136229 0.000000
17 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.606405
18 O 3 X 0.000000 0.000000 0.000000 0.000000 0.320500
19 O 3 Y -0.148054 0.393331 -0.221558 -0.448317 0.000000
20 O 3 Z 0.393331 0.148054 -0.448317 0.221558 0.000000
11 12 13 14 15
0.4316 0.7045 0.7045 0.7350 1.1048
A A A A A
1 H 1 S -0.197856 0.000000 0.000000 0.585371 -0.661822
2 H 1 S 2.428044 0.000000 0.000000 1.162180 1.538010
3 B 2 S 0.027852 0.000000 0.000000 0.045321 0.010878
4 B 2 S -0.331748 0.000000 0.000000 0.814476 1.936129
5 B 2 X 0.288153 0.000000 0.000000 -0.704191 0.333782
6 B 2 Y 0.000000 0.097971 1.207126 0.000000 0.000000
7 B 2 Z 0.000000 1.207126 -0.097971 0.000000 0.000000
8 B 2 S 0.216139 0.000000 0.000000 -1.451072 -1.909797
9 B 2 X 2.635346 0.000000 0.000000 2.283710 0.676105
10 B 2 Y 0.000000 -0.085320 -1.051252 0.000000 0.000000
11 B 2 Z 0.000000 -1.051252 0.085320 0.000000 0.000000
12 O 3 S 0.086152 0.000000 0.000000 0.027095 0.050912
13 O 3 S -0.030658 0.000000 0.000000 -0.048038 -0.187902
14 O 3 X 0.005711 0.000000 0.000000 -0.124028 0.248507
15 O 3 Y 0.000000 -0.002880 -0.035481 0.000000 0.000000
16 O 3 Z 0.000000 -0.035481 0.002880 0.000000 0.000000
17 O 3 S -1.936881 0.000000 0.000000 -0.740239 -0.345357
18 O 3 X 0.485099 0.000000 0.000000 -0.079803 0.535249
19 O 3 Y 0.000000 0.000732 0.009020 0.000000 0.000000
20 O 3 Z 0.000000 0.009020 -0.000732 0.000000 0.000000
16 17 18 19 20
1.2423 1.3557 1.3557 1.4100 2.2399
A A A A A
1 H 1 S 0.719124 0.000000 0.000000 0.725323 -0.157789
2 H 1 S -1.191244 0.000000 0.000000 -0.477445 -1.225214
3 B 2 S 0.105177 0.000000 0.000000 -0.060885 -0.141177
4 B 2 S 0.511585 0.000000 0.000000 0.050787 -0.875118
5 B 2 X 1.035905 0.000000 0.000000 0.780799 -0.452459
6 B 2 Y 0.000000 0.002283 0.015609 0.000000 0.000000
7 B 2 Z 0.000000 0.015609 -0.002283 0.000000 0.000000
8 B 2 S 1.010217 0.000000 0.000000 0.112107 -0.746938
9 B 2 X -0.643431 0.000000 0.000000 -0.134607 -2.362585
10 B 2 Y 0.000000 -0.058566 -0.400461 0.000000 0.000000
11 B 2 Z 0.000000 -0.400461 0.058566 0.000000 0.000000
12 O 3 S 0.065107 0.000000 0.000000 0.020195 0.012799
13 O 3 S -0.268804 0.000000 0.000000 -0.067586 -1.977025
14 O 3 X -0.440790 0.000000 0.000000 0.885097 0.119422
15 O 3 Y 0.000000 -0.143987 -0.984542 0.000000 0.000000
16 O 3 Z 0.000000 -0.984542 0.143987 0.000000 0.000000
17 O 3 S -0.423279 0.000000 0.000000 -0.263857 4.377413
18 O 3 X 1.480677 0.000000 0.000000 -0.527277 -1.336333
19 O 3 Y 0.000000 0.174511 1.193260 0.000000 0.000000
20 O 3 Z 0.000000 1.193260 -0.174511 0.000000 0.000000
...... END OF ROHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------------------------------------------------
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -179.7468005131
TWO ELECTRON ENERGY = 58.0305052441
NUCLEAR REPULSION ENERGY = 21.6977130101
------------------
TOTAL ENERGY = -100.0185822589
ELECTRON-ELECTRON POTENTIAL ENERGY = 58.0305052441
NUCLEUS-ELECTRON POTENTIAL ENERGY = -279.7201121919
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 21.6977130101
------------------
TOTAL POTENTIAL ENERGY = -199.9918939377
TOTAL KINETIC ENERGY = 99.9733116788
VIRIAL RATIO (V/T) = 2.0004528267
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -63.6857886983
BARE H ENERGY= -179.7468005131
ELECTRONIC ENERGY = -121.7162946057
KINETIC ENERGY= 99.9733116788
N-N REPULSION= 21.6977130101
TOTAL ENERGY= -100.0185815956
SIGMA PART(1+2)= -104.7962806542
(K,V1,2)= 92.4442005381 -240.4183928275 43.1779116353
PI PART(1+2)= -16.9200139514
(K,V1,2)= 7.5291111407 -39.3017193643 14.8525942722
SIGMA SKELETON, ERROR= -83.0985676441 -0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000109 0.002431 -0.009540 0.732140 0.208060
2 0.004773 2.000884 0.269059 0.988894 0.366310
3 1.995118 -0.003315 1.740481 0.278967 1.425630
6 7
2.000000 2.000000
1 0.000000 0.000000
2 0.420558 0.420558
3 1.579442 1.579442
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.000000 0.000000
2 B 0.000000 0.000000
3 B 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.51411 0.47971
2 H 1 S 0.41909 0.48591
3 B 2 S 1.99770 1.98102
4 B 2 S 0.45972 0.43762
5 B 2 X 0.70045 0.64124
6 B 2 Y 0.25163 0.23600
7 B 2 Z 0.25163 0.23600
8 B 2 S 0.37344 0.43074
9 B 2 X 0.09860 0.36418
10 B 2 Y 0.16892 0.22234
11 B 2 Z 0.16892 0.22234
12 O 3 S 1.99590 1.99380
13 O 3 S 0.85319 0.83536
14 O 3 X 0.99185 0.94649
15 O 3 Y 0.86458 0.82908
16 O 3 Z 0.86458 0.82908
17 O 3 S 1.06945 0.76118
18 O 3 X 0.52649 0.64275
19 O 3 Y 0.71487 0.71259
20 O 3 Z 0.71487 0.71259
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.5637982
2 0.3833280 3.4279422
3 -0.0139266 0.6597650 7.9499266
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.933200 0.066800 0.965622 0.034378
2 B 4.471035 0.528965 4.771474 0.228526
3 B 8.595765 -0.595765 8.262905 -0.262905
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.166 0.974 2 3 1.200 2.151
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.969 0.969 -0.000
2 B 3.125 3.125 -0.000
3 B 2.145 2.145 -0.000
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 H 1.0 0.0000000 0.19961 0.19961
2 B 5.0 0.0000000 30.17561 30.17561
3 B 8.0 0.0000000 131.78303 131.78303
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
3.418988 0.000000 0.000000 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-3.311042 0.000000 0.000000 3.311042
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
440000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 16 11:11:32 2015
DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.029395 + 0.008325 = 0.037720
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
jeudi 16 avril 2015, 11:11:35 (UTC+0200)
Files used on the master node LPQLX15 were:
-rw-rw-r-- 1 razoa razoa 8438 avril 16 11:11 /tmp/gamess/HBO.dat
-rw-r--r-- 1 razoa razoa 1404 avril 16 11:11 /tmp/gamess/HBO.F05
-rw-rw-r-- 1 razoa razoa 180016 avril 16 11:11 /tmp/gamess/HBO.F08
-rw-rw-r-- 1 razoa razoa 4711680 avril 16 11:11 /tmp/gamess/HBO.F10
0.104u 0.077s 0:03.22 5.2% 0+0k 0+16io 0pf+0w
Reference in New Issue View Git Blame Copy Permalink