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Add qp_convert_from_output to test
This commit is contained in:
Thomas Applencourt
parent
374c2c003c
commit
d71be0bb7c
619
tests/HBO.out
Normal file
619
tests/HBO.out
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@ -0,0 +1,619 @@
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----- GAMESS execution script -----
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This job is running on host LPQLX15
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under operating system Linux at jeudi 16 avril 2015, 11:11:32 (UTC+0200)
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda1 464085784 81207016 359281456 19% /
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Distributed Data Interface kickoff program.
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Initiating 1 compute processes on 1 nodes to run the following command:
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/usr/local/gamess/gamess.01.x HBO
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******************************************************
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* GAMESS VERSION = 22 FEB 2006 (R5) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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***************** AMD 64 BIT VERSION *****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
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PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
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MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
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HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
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LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
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NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI
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UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
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KYUSHU UNIVERSITY:
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER
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EXECUTION OF GAMESS BEGUN Thu Apr 16 11:11:32 2015
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD>
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INPUT CARD> $CONTRL
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INPUT CARD> RUNTYP=ENERGY
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INPUT CARD> MULT=1
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INPUT CARD> SCFTYP=ROHF
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HCORE
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD> HBO
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INPUT CARD>C1
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INPUT CARD>H 1.0 0. 0. 0.
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INPUT CARD>S 3
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INPUT CARD> 1 18.7311370 0.0334946
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INPUT CARD> 2 2.8253944 0.2347269
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INPUT CARD> 3 0.6401217 0.8137573
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INPUT CARD>S 1
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INPUT CARD> 1 0.1612778 1.0000000
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INPUT CARD>
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INPUT CARD>B 5.0 1.1660 0. 0.
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INPUT CARD>S 4
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INPUT CARD> 1 330.7528500 0.0179942
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INPUT CARD> 2 49.8438650 0.1246937
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INPUT CARD> 3 11.1170540 0.4343354
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INPUT CARD> 4 2.9227243 0.5609794
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INPUT CARD>L 3
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INPUT CARD> 1 5.6812646 -0.1303871 0.0637429
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INPUT CARD> 2 1.4544046 -0.2514344 0.2761331
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INPUT CARD> 3 0.4283786 1.2051292 0.7773866
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INPUT CARD>L 1
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INPUT CARD> 1 0.1442192 1.0000000 1.0000000
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INPUT CARD>
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INPUT CARD>B 8.0 2.3660 0. 0.
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INPUT CARD>S 4
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INPUT CARD> 1 883.2728600 0.0175506
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INPUT CARD> 2 133.1292800 0.1228292
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INPUT CARD> 3 29.9064080 0.4348836
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INPUT CARD> 4 7.9786772 0.5600108
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INPUT CARD>L 3
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INPUT CARD> 1 16.1944470 -0.1134010 0.0685453
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INPUT CARD> 2 3.7800860 -0.1772865 0.3312254
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INPUT CARD> 3 1.0709836 1.1504079 0.7346079
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INPUT CARD>L 1
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INPUT CARD> 1 0.2838798 1.0000000 1.0000000
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INPUT CARD>
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INPUT CARD> $END
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..... DONE SETTING UP THE RUN .....
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1000000 WORDS OF MEMORY AVAILABLE
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RUN TITLE
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---------
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HBO
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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H 1.0 0.0000000000 0.0000000000 0.0000000000
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B 5.0 2.2034205017 0.0000000000 0.0000000000
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B 8.0 4.4710916869 0.0000000000 0.0000000000
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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H B B
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1 H 0.0000000 1.1660000 * 2.3660000 *
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2 B 1.1660000 * 0.0000000 1.2000000 *
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3 B 2.3660000 * 1.2000000 * 0.0000000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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H
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1 S 1 18.7311370 0.033494602358
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1 S 2 2.8253944 0.234726916524
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1 S 3 0.6401217 0.813757357284
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2 S 4 0.1612778 1.000000000000
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B
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3 S 5 330.7528500 0.017994199122
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3 S 6 49.8438650 0.124693693914
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3 S 7 11.1170540 0.434335378802
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3 S 8 2.9227243 0.560979372621
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4 L 9 5.6812646 -0.130387101955 0.063742897507
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4 L 10 1.4544046 -0.251434403769 0.276133089199
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4 L 11 0.4283786 1.205129218067 0.777386569593
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5 L 12 0.1442192 1.000000000000 1.000000000000
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B
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6 S 13 883.2728600 0.017550600144
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6 S 14 133.1292800 0.122829201010
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6 S 15 29.9064080 0.434883603578
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6 S 16 7.9786772 0.560010804607
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7 L 17 16.1944470 -0.113401005792 0.068545299729
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7 L 18 3.7800860 -0.177286509055 0.331225398691
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7 L 19 1.0709836 1.150407958755 0.734607897097
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8 L 20 0.2838798 1.000000000000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 8
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 20
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NUMBER OF ELECTRONS = 14
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
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TOTAL NUMBER OF ATOMS = 3
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THE NUCLEAR REPULSION ENERGY IS 21.6977130101
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THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
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$CONTRL OPTIONS
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---------------
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SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
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MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
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MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
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ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
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PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
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NPRINT= 7 IREST = 0 GEOM =INPUT
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NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
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INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
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$SYSTEM OPTIONS
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---------------
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REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
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DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
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MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
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TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
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TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS.
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PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
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----------------
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PROPERTIES INPUT
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----------------
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MOMENTS FIELD POTENTIAL DENSITY
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IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
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WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
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OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
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IEMINT= 0 IEFINT= 0 IEDINT= 0
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MORB = 0
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EXTRAPOLATION IN EFFECT
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SOSCF IN EFFECT
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ORBITAL PRINTING OPTION: NPREO= 1 20 2 1
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-------------------------------
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INTEGRAL TRANSFORMATION OPTIONS
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-------------------------------
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NWORD = 0 CUTOFF = 1.0E-09
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MPTRAN = 0 DIRTRF = F
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AOINTS =DUP
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----------------------
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INTEGRAL INPUT OPTIONS
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----------------------
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NOPK = 1 NORDER= 0 SCHWRZ= F
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------------------------------------------
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THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
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------------------------------------------
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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A = 20
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..... DONE SETTING UP THE RUN .....
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STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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...... END OF ONE-ELECTRON INTEGRALS ......
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =HCORE NORB = 0 NORDER= 0
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MIX = F PRTMO = F PUNMO = F
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TOLZ = 1.0E-08 TOLE = 1.0E-05
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SYMDEN= F PURIFY= F
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INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE.
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
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7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
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3=A 4=A 5=A 6=A 7=A 8=A 9=A
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10=A 11=A 12=A 13=A 14=A 15=A 16=A
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17=A
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
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7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
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3=A 4=A 5=A 6=A 7=A 8=A 9=A
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10=A 11=A 12=A 13=A 14=A 15=A 16=A
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17=A
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...... END OF INITIAL ORBITAL SELECTION ......
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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----------------------
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AO INTEGRAL TECHNOLOGY
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----------------------
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S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
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KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
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S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
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KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
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S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
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ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
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SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
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S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
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MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
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--------------------
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2 ELECTRON INTEGRALS
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--------------------
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THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
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STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
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TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89392 WORDS OF MEMORY.
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II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
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II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
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II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
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II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
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II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 169
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II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 678
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II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1045
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II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3095
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TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7058
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1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
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...... END OF TWO-ELECTRON INTEGRALS .....
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STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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---------------------------
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ROHF SCF CALCULATION
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---------------------------
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NUCLEAR ENERGY = 21.6977130101
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MAXIT = 30 NPUNCH= 2 MULT= 1
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EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
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DENSITY MATRIX CONV= 1.00E-05
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ROHF CANONICALIZATION PARAMETERS
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C-C O-O V-V
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ALPHA -0.5000 0.5000 1.5000
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BETA 1.5000 0.5000 -0.5000
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SOSCF WILL OPTIMIZE 91 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
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MEMORY REQUIRED FOR UHF/ROHF STEP= 34446 WORDS.
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ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
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1 0 -89.6780199978 -89.6780199978 13.802827629 0.000000000
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2 1 -86.8672057689 2.8108142288 13.697658380 1.147034737
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3 2 -90.7237904418 -3.8565846728 6.184375907 0.885015488
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||||
4 3 -88.5602746012 2.1635158406 6.139277282 0.784307787
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5 0 -90.8787176080 -2.3184430069 2.371801774 0.897367372
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---------------START SECOND ORDER SCF---------------
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6 1 -99.6901335684 -8.8114159604 0.589370704 0.247448832
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7 2 -99.6027127341 0.0874208344 0.282419417 0.261235193
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8 3 -100.0104700579 -0.4077573239 0.097896975 0.028403161
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9 4 -100.0166758568 -0.0062057989 0.041892588 0.022623440
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10 5 -100.0185127886 -0.0018369318 0.005554114 0.004257220
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11 6 -100.0185731832 -0.0000603946 0.002182788 0.001537483
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12 7 -100.0185817542 -0.0000085710 0.000686329 0.000164155
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13 8 -100.0185822279 -0.0000004737 0.000159733 0.000052231
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14 9 -100.0185822583 -0.0000000304 0.000031771 0.000009807
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15 10 -100.0185822589 -0.0000000006 0.000003729 0.000001197
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16 11 -100.0185822589 -0.0000000000 0.000000462 0.000000205
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-----------------
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DENSITY CONVERGED
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-----------------
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FINAL ROHF ENERGY IS -100.0185822589 AFTER 16 ITERATIONS
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--------------------
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SPIN SZ = 0.000
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S-SQUARED = -0.000
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--------------------
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||||
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||||
------------
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EIGENVECTORS
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------------
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1 2 3 4 5
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||||
-20.5358 -7.6507 -1.3450 -0.6694 -0.6084
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A A A A A
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1 H 1 S 0.000344 -0.001283 0.014215 0.292154 0.137956
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||||
2 H 1 S 0.009984 0.010621 -0.040706 0.189877 0.183728
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||||
3 B 2 S 0.001078 0.993835 -0.103615 -0.167500 0.038365
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||||
4 B 2 S 0.003671 0.056948 0.125777 0.229996 -0.092389
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||||
5 B 2 X 0.000735 0.002873 0.178961 -0.173521 -0.351664
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6 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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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
|
||||
@ -62,7 +62,6 @@ def get_error_message(l_exepected, l_cur):
|
||||
# / |_ _ _ | o ._ ._ _|_
|
||||
# \_ | | (/_ (_ |< | | | |_) |_| |_
|
||||
# |
|
||||
|
||||
def check_disk_acess(geo, basis, mult=1):
|
||||
|
||||
import uuid
|
||||
@ -147,8 +146,6 @@ def check_mo_guess(geo, basis, mult=1):
|
||||
# / |_ _ _ | _. | _ _
|
||||
# \_ | | (/_ (_ |< \/ (_| | |_| (/_ _>
|
||||
#
|
||||
|
||||
|
||||
def run_hf(geo, basis, mult=1):
|
||||
"""
|
||||
Run a simle by default hf
|
||||
@ -286,6 +283,56 @@ def hf_then_10k_test(geo, basis):
|
||||
return return_code
|
||||
|
||||
|
||||
# _
|
||||
# / |_ _ _ | _. ._ _ _ ._ _ ._ _|_
|
||||
# \_ | | (/_ (_ |< (_| |_) (_ (_) | | \/ (/_ | |_
|
||||
# | | __
|
||||
def check_convert(path_out):
|
||||
'''
|
||||
Path_out is the out_file
|
||||
'''
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~ #
|
||||
# R e f _ e n e r g y #
|
||||
# ~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
ref_energy = defaultdict(dict)
|
||||
|
||||
ref_energy["HBO.out"] = -100.0185822589
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# S e t _ p a r a m e t e r #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
cmd = "cp {0}/tests/{1} .".format(qpackage_root, path_out)
|
||||
subprocess.check_call([cmd], shell=True)
|
||||
|
||||
cmd = "qp_convert_output_to_ezfio.py {0}".format(path_out)
|
||||
subprocess.check_call([cmd], shell=True)
|
||||
|
||||
# Test 2
|
||||
cmd = "qp_edit -c {0}.ezfio".format(path_out)
|
||||
subprocess.check_call([cmd], shell=True)
|
||||
|
||||
cmd = "qp_run SCF {0}.ezfio".format(path_out)
|
||||
subprocess.check_call([cmd], shell=True)
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
# C h e c k #
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
ezfio.set_file("{0}.ezfio".format(path_out))
|
||||
|
||||
cur_e = ezfio.get_hartree_fock_energy()
|
||||
ref_e = ref_energy[path_out]
|
||||
|
||||
if abs(cur_e - ref_e) <= precision:
|
||||
subprocess.call(["rm {0}".format(path_out)], shell=True)
|
||||
subprocess.call(["rm -R {0}.ezfio".format(path_out)], shell=True)
|
||||
return True
|
||||
else:
|
||||
raise ValueError(get_error_message([ref_e], [cur_e]))
|
||||
|
||||
# ___
|
||||
# | _ _ _|_
|
||||
# | (/_ _> |_
|
||||
@ -295,6 +342,9 @@ class ValueTest(unittest.TestCase):
|
||||
def test_full_ci_10k_pt2_end(self):
|
||||
self.assertTrue(hf_then_10k_test("methane", "sto-3g"))
|
||||
|
||||
def test_check_convert_hf_energy(self):
|
||||
self.assertTrue(check_convert("HBO.out"))
|
||||
|
||||
|
||||
class InputTest(unittest.TestCase):
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user