[Debichem-devel] Bug#703965: Bug#703965: update and fix
fulvio ciriaco
oivulf at gmail.com
Wed Mar 27 22:38:56 UTC 2013
Hallo,
find the sample output enclosed.
Fulvio
From: Michael Banck <mbanck at debian.org>
Subject: Re: [Debichem-devel] Bug#703965: update and fix
Date: Tue, 26 Mar 2013 22:03:49 +0100
> forwarded 703965 http://sourceforge.net/tracker/?func=detail&aid=3609120&group_id=160487&atid=816045
> thanks
>
> Hi,
>
> thanks for taking the time to file it upstream as well.
>
> Can you maybe attach a GAMESS file which triggers this bug? I don't
> have a GAMESS license (it is not Free Software).
>
>
> Cheers,
>
> Michael
-------------- next part --------------
running in /home/scratch//home/fc/gamess/gamess-20120702/tests/standard/test
----- GAMESS execution script -----
This job is running on host m4300fc
under operating system Linux at mer 27 mar 2013, 23.36.25, CET
Available scratch disk space at beginning of the job is
Filesystem 1M-blocks Used Available Use% Mounted on
/dev/sda7 64104 57249 3598 95% /home
scratch dir is /home/scratch//home/fc/gamess/gamess-20120702/tests/standard/test
/home/fc/bin/ddikick.x /home/fc/bin/gamess.00.x /home/fc/gamess/gamess-20120702/tests/standard/test.inp -ddi 1 1 m4300fc:cpus=1
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/home/fc/bin/gamess.00.x /home/fc/gamess/gamess-20120702/tests/standard/test.inp
******************************************************
* GAMESS VERSION = 1 MAY 2012 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
EXECUTION OF GAMESS BEGUN Wed Mar 27 23:36:25 2013
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! EXAM02.
INPUT CARD>! 3-B-1 CH2 UHF calculation on methylene ground state.
INPUT CARD>!
INPUT CARD>! This test uses the default choice, COORD=UNIQUE, to
INPUT CARD>! enter the molecule. Only the symmetry unique atoms
INPUT CARD>! are given, and they must be given in the orientation
INPUT CARD>! which GAMESS expects.
INPUT CARD>!
INPUT CARD>! This job tests the UHF energy and the UHF gradient.
INPUT CARD>! In addition, the orbitals are localized.
INPUT CARD>!
INPUT CARD>! The initial energy is -37.228465066.
INPUT CARD>! The FINAL energy is -37.2810867259 after 11 iterations.
INPUT CARD>! The unrestricted wavefunction has <S**2> = 2.013.
INPUT CARD>! Mulliken, Lowdin charges on C are -0.020584, 0.018720.
INPUT CARD>! The spin density at Hydrogen is -0.0167104.
INPUT CARD>! The dipole moment is 0.016188.
INPUT CARD>! The RMS gradient is 0.027589766.
INPUT CARD>! FINAL localization sums are 30.57 and 25.14 Debye**2.
INPUT CARD>!
INPUT CARD> $CONTRL SCFTYP=UHF MULT=3 RUNTYP=optimize LOCAL=BOYS $END
INPUT CARD> $SYSTEM TIMLIM=1 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>Methylene...3-B-1 state...UHF/STO-2G
INPUT CARD>Cnv 2
INPUT CARD>
INPUT CARD>Carbon 6.0
INPUT CARD>Hydrogen 1.0 0.0 0.82884 0.7079
INPUT CARD> $END
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 2 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
Methylene...3-B-1 state...UHF/STO-2G
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
CARBON 6.0 0.0000000000 0.0000000000 0.0000000000
HYDROGEN 1.0 -0.0000000000 -1.5662804877 1.3377370267
HYDROGEN 1.0 0.0000000000 1.5662804877 1.3377370267
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CARB 2 HYDR 3 HYDR
1 CARB 0.0000000 1.0899992 * 1.0899992 *
2 HYDR 1.0899992 * 0.0000000 1.6576800 *
3 HYDR 1.0899992 * 1.6576800 * 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)
CARBON
1 S 1 27.3850330 0.430128498301
1 S 2 4.8745221 0.678913530502
2 L 3 1.1367482 0.049471769201 0.511540707616
2 L 4 0.2883094 0.963782408119 0.612819896119
HYDROGEN
4 S 5 1.3097564 0.430128498301
4 S 6 0.2331360 0.678913530502
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 8
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 3
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 3
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 6.1450367257
$CONTRL OPTIONS
---------------
SCFTYP=UHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =BOYS 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= 1.00 MINUTES, OR 0.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
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
ORBITAL PRINTING OPTION: NPREO= 1 7 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
-----------------------------
LOCALIZATION INPUT PARAMETERS
-----------------------------
LOCAL=BOYS NOUTA= 1
PRTLOC= F NOUTB= 1
MAXLOC= 250 CVGLOC=1.00E-06
FCORE= T SYMLOC= F
MOIDON= F EDCOMP= F
DIPDCM= F NPROT= 0
QADDCM= F DEPRNT= F
POLNUM= F ORIENT= F
POLDYN= F VMTOL=1.50E-01
NPRDTL= 2
MOOUTA = 1
MOOUTB = 1
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 4 A2 = 0 B1 = 1 B2 = 2
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 8.33%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 50 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 0.0000000000 0.0000000000 0.0000000000
HYDROGEN 1.0 0.0000000000 0.8288400000 0.7079000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 0.0000000000 0.0000000000 0.0000000000
HYDROGEN 1.0 -0.0000000000 -0.8288400000 0.7079000000
HYDROGEN 1.0 0.0000000000 0.8288400000 0.7079000000
********************
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= 0.1 SECONDS, CPU UTILIZATION IS 8.33%
-------------
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 2569 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A1 3=B2 4=A1 5=B1 6=B2 7=A1
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
3 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A1 3=B2 4=A1 5=B1 6=B2 7=A1
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 7.14%
----------------------
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 89366 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 = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 17.65%
---------------------------
UHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 6.1450367257
MAXIT = 30 NPUNCH= 2 MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY MATRIX CONV= 1.00E-05
MEMORY REQUIRED FOR UHF/ROHF ITERS= 30602 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -37.2284650659 -37.2284650659 0.272555848 0.000000000
2 1 -37.2782601141 -0.0497950483 0.080141855 0.000000000
3 2 -37.2806620902 -0.0024019761 0.025889127 0.000000000
4 3 -37.2809742315 -0.0003121413 0.009530097 0.000000000
5 0 -37.2810469193 -0.0000726877 0.013737471 0.000000000
6 1 -37.2810866141 -0.0000396948 0.000271057 0.000000000
7 2 -37.2810867126 -0.0000000986 0.000111454 0.000000000
8 3 -37.2810867236 -0.0000000110 0.000050655 0.000000000
9 4 -37.2810867254 -0.0000000017 0.000024072 0.000000000
10 5 -37.2810867258 -0.0000000004 0.000012174 0.000000000
11 6 -37.2810867259 -0.0000000001 0.000006754 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -37.2810867259 AFTER 11 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.013
--------------------
----- ALPHA SET -----
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.6209 -0.8774 -0.4921 -0.4368 -0.3481
A1 A1 B2 A1 B1
1 C 1 S 0.982876 -0.277160 -0.000000 0.119933 0.000000
2 C 1 S 0.066049 0.775087 -0.000000 -0.507869 0.000000
3 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 1.000000
4 C 1 Y -0.000000 -0.000000 0.595009 -0.000000 0.000000
5 C 1 Z 0.010442 0.034537 -0.000000 0.771549 0.000000
6 H 2 S -0.016514 0.217211 -0.423365 0.268505 0.000000
7 H 3 S -0.016514 0.217211 0.423365 0.268505 0.000000
6 7
0.7057 0.7794
B2 A1
1 C 1 S 0.000000 -0.211300
2 C 1 S 0.000000 1.100650
3 C 1 X 0.000000 0.000000
4 C 1 Y 1.052117 0.000000
5 C 1 Z 0.000000 0.869651
6 H 2 S 0.855282 -0.914432
7 H 3 S -0.855282 -0.914432
----- BETA SET -----
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.5650 -0.7114 -0.4428 0.2820 0.4001
A1 A1 B2 A1 B1
1 C 1 S 0.984294 -0.211778 0.000000 -0.217664 0.000000
2 C 1 S 0.061151 0.516509 0.000000 0.832569 0.000000
3 C 1 X -0.000000 -0.000000 0.000000 0.000000 1.000000
4 C 1 Y -0.000000 -0.000000 -0.494294 0.000000 0.000000
5 C 1 Z 0.010356 0.210094 0.000000 -0.628814 0.000000
6 H 2 S -0.015710 0.344573 0.501284 -0.283366 0.000000
7 H 3 S -0.015710 0.344573 -0.501284 -0.283366 0.000000
6 7
0.8010 0.8588
B2 A1
1 C 1 S 0.000000 -0.202068
2 C 1 S 0.000000 1.053940
3 C 1 X 0.000000 0.000000
4 C 1 Y 1.103023 0.000000
5 C 1 Z 0.000000 0.955630
6 H 2 S 0.812071 -0.869748
7 H 3 S -0.812071 -0.869748
...... END OF UHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.22%
----------------------------------------------------------------
PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -62.3576861421
TWO ELECTRON ENERGY = 18.9315626905
NUCLEAR REPULSION ENERGY = 6.1450367257
------------------
TOTAL ENERGY = -37.2810867259
ELECTRON-ELECTRON POTENTIAL ENERGY = 18.9315626905
NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.3934448673
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450367257
------------------
TOTAL POTENTIAL ENERGY = -74.3168454511
TOTAL KINETIC ENERGY = 37.0357587252
VIRIAL RATIO (V/T) = 2.0066240846
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -24.4945606799
BARE H ENERGY= -62.3576861421
ELECTRONIC ENERGY = -43.4261234110
KINETIC ENERGY= 37.0357587252
N-N REPULSION= 6.1450367257
TOTAL ENERGY= -37.2810866853
SIGMA PART(1+2)= -41.0276116335
(K,V1,2)= 35.6042714271 -93.5130743087 16.8811912481
PI PART(1+2)= -2.3985117775
(K,V1,2)= 1.4314872981 -5.8803705586 2.0503714830
SIGMA SKELETON, ERROR= -34.8825749079 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
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
ALPHA ORBITALS
1 2 3 4 5
1.000000 1.000000 1.000000 1.000000 1.000000
1 1.002463 0.724852 0.533254 0.830988 1.000000
2 -0.001231 0.137574 0.233373 0.084506 0.000000
3 -0.001231 0.137574 0.233373 0.084506 0.000000
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
BETA ORBITALS
1 2 3
1.000000 1.000000 1.000000
1 1.002300 0.506116 0.420611
2 -0.001150 0.246942 0.289695
3 -0.001150 0.246942 0.289695
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 CARBON 2.162531 2.122214
2 HYDROGEN -0.081265 -0.061107
3 HYDROGEN -0.081265 -0.061107
********* ALL ELECTRONS ********
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.98482 1.97655
2 C 1 S 1.26683 1.18251
3 C 1 X 1.00000 1.00000
4 C 1 Y 0.95386 0.99553
5 C 1 Z 0.81506 0.82669
6 H 2 S 0.98971 1.00936
7 H 3 S 0.98971 1.00936
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3032675
2 0.3586581 0.6690498
3 0.3586581 -0.0379998 0.6690498
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 CARBON 6.020584 -0.020584 5.981280 0.018720
2 HYDROGEN 0.989708 0.010292 1.009360 -0.009360
3 HYDROGEN 0.989708 0.010292 1.009360 -0.009360
-------------------------------
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 1.090 0.989 1 3 1.090 0.989
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 CARBON 3.910 1.978 1.932
2 HYDROGEN 1.000 0.993 0.007
3 HYDROGEN 1.000 0.993 0.007
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 CARBON 6.0 0.7816252 28.56393 27.78230
2 HYDROGEN 1.0 -0.0167104 0.14074 0.15745
3 HYDROGEN 1.0 -0.0167104 0.14074 0.15745
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-0.000000 0.000000 0.192386 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.016188 0.016188
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00%
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 27
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00%
NSERCH= 0 ENERGY= -37.2810867
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 CARBON 6.0 0.0000000 0.0000000 -0.0575782
2 HYDROGEN 1.0 0.0000000 0.0306422 0.0287891
3 HYDROGEN 1.0 0.0000000 -0.0306422 0.0287891
MAXIMUM GRADIENT = 0.0575782 RMS GRADIENT = 0.0275898
NSERCH: 0 E= -37.2810867259 GRAD. MAX= 0.0575782 R.M.S.= 0.0275898
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.289079
TRIM/QA LAMBDA FOR NON-TS MODES = -0.20003738
TRIM/QA STEP HAS LENGTH = 0.300000
RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.0907098655
HYDROGEN 1.0 -0.0000000000 0.9090277514 0.6625450673
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.0907098655
HYDROGEN 1.0 -0.0000000000 -0.9090277514 0.6625450673
HYDROGEN 1.0 -0.0000000000 0.9090277514 0.6625450673
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CARB 2 HYDR 3 HYDR
1 CARB 0.0000000 1.0739306 * 1.0739306 *
2 HYDR 1.0739306 * 0.0000000 1.8180555 *
3 HYDR 1.0739306 * 1.8180555 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81%
---------------------------
UHF SCF CALCULATION
---------------------------
DENSITY MATRIX CONV= 2.00E-04
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -37.2948389215 -37.2948389215 0.035747256 0.000000000
2 1 -37.2957681924 -0.0009292709 0.011725721 0.000000000
3 2 -37.2959037727 -0.0001355803 0.004561749 0.000000000
4 3 -37.2959273355 -0.0000235629 0.001939451 0.000000000
5 0 -37.2959316968 -0.0000043613 0.001508020 0.000000000
6 1 -37.2959327492 -0.0000010523 0.000047519 0.000000000
7 2 -37.2959327514 -0.0000000022 0.000026141 0.000000000
8 3 -37.2959327520 -0.0000000006 0.000015181 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -37.2959327520 AFTER 8 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.012
--------------------
...... END OF UHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81%
NSERCH= 1 ENERGY= -37.2959328
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 CARBON 6.0 0.0000000 0.0000000 -0.0023156
2 HYDROGEN 1.0 0.0000000 0.0199973 0.0011578
3 HYDROGEN 1.0 0.0000000 -0.0199973 0.0011578
MAXIMUM GRADIENT = 0.0199973 RMS GRADIENT = 0.0094741
NSERCH: 1 E= -37.2959327520 GRAD. MAX= 0.0199973 R.M.S.= 0.0094741
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0148460262
PREDICTED ENERGY CHANGE WAS -0.0210473815 RATIO= 0.705
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.159036
RADIUS OF STEP TAKEN= 0.15904 CURRENT TRUST RADIUS= 0.30000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1193018140
HYDROGEN 1.0 -0.0000000000 0.9631405122 0.6482490930
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1193018140
HYDROGEN 1.0 -0.0000000000 -0.9631405122 0.6482490930
HYDROGEN 1.0 -0.0000000000 0.9631405122 0.6482490930
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CARB 2 HYDR 3 HYDR
1 CARB 0.0000000 1.0988289 * 1.0988289 *
2 HYDR 1.0988289 * 0.0000000 1.9262810 *
3 HYDR 1.0988289 * 1.9262810 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
---------------------------
UHF SCF CALCULATION
---------------------------
DENSITY MATRIX CONV= 5.00E-05
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -37.2974802350 -37.2974802350 0.012352627 0.000000000
2 1 -37.2977071902 -0.0002269552 0.004797649 0.000000000
3 2 -37.2977423413 -0.0000351511 0.002202262 0.000000000
4 3 -37.2977493225 -0.0000069812 0.001033753 0.000000000
5 0 -37.2977507813 -0.0000014588 0.000674349 0.000000000
6 1 -37.2977511417 -0.0000003604 0.000256948 0.000000000
7 2 -37.2977511984 -0.0000000567 0.000089639 0.000000000
8 0 -37.2977512053 -0.0000000070 0.000067768 0.000000000
9 1 -37.2977512076 -0.0000000022 0.000018485 0.000000000
10 2 -37.2977512080 -0.0000000004 0.000010788 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -37.2977512080 AFTER 10 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.014
--------------------
...... END OF UHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
NSERCH= 2 ENERGY= -37.2977512
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 CARBON 6.0 0.0000000 0.0000000 -0.0103135
2 HYDROGEN 1.0 0.0000000 -0.0072911 0.0051568
3 HYDROGEN 1.0 0.0000000 0.0072911 0.0051568
MAXIMUM GRADIENT = 0.0103135 RMS GRADIENT = 0.0054352
NSERCH: 2 E= -37.2977512080 GRAD. MAX= 0.0103135 R.M.S.= 0.0054352
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0018184559
PREDICTED ENERGY CHANGE WAS -0.0021387231 RATIO= 0.850
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.019331
RADIUS OF STEP TAKEN= 0.01933 CURRENT TRUST RADIUS= 0.22491
BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1252978164
HYDROGEN 1.0 -0.0000000000 0.9581048657 0.6452510918
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1252978164
HYDROGEN 1.0 -0.0000000000 -0.9581048657 0.6452510918
HYDROGEN 1.0 -0.0000000000 0.9581048657 0.6452510918
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CARB 2 HYDR 3 HYDR
1 CARB 0.0000000 1.0900992 * 1.0900992 *
2 HYDR 1.0900992 * 0.0000000 1.9162097 *
3 HYDR 1.0900992 * 1.9162097 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
---------------------------
UHF SCF CALCULATION
---------------------------
DENSITY MATRIX CONV= 5.00E-05
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -37.2979206291 -37.2979206291 0.003424950 0.000000000
2 1 -37.2979279564 -0.0000073273 0.001209886 0.000000000
3 2 -37.2979286570 -0.0000007006 0.000461647 0.000000000
4 3 -37.2979287776 -0.0000001206 0.000215995 0.000000000
5 4 -37.2979288069 -0.0000000294 0.000109125 0.000000000
6 5 -37.2979288160 -0.0000000090 0.000058719 0.000000000
7 6 -37.2979288191 -0.0000000031 0.000033096 0.000000000
8 7 -37.2979288202 -0.0000000011 0.000019767 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -37.2979288202 AFTER 8 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.014
--------------------
...... END OF UHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
NSERCH= 3 ENERGY= -37.2979288
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 CARBON 6.0 0.0000000 0.0000000 -0.0016250
2 HYDROGEN 1.0 0.0000000 -0.0006355 0.0008125
3 HYDROGEN 1.0 0.0000000 0.0006355 0.0008125
MAXIMUM GRADIENT = 0.0016250 RMS GRADIENT = 0.0007279
NSERCH: 3 E= -37.2979288202 GRAD. MAX= 0.0016250 R.M.S.= 0.0007279
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001776123
PREDICTED ENERGY CHANGE WAS -0.0001570277 RATIO= 1.131
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.004837
RADIUS OF STEP TAKEN= 0.00484 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1273324294
HYDROGEN 1.0 -0.0000000000 0.9585181364 0.6442337853
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1273324294
HYDROGEN 1.0 -0.0000000000 -0.9585181364 0.6442337853
HYDROGEN 1.0 -0.0000000000 0.9585181364 0.6442337853
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CARB 2 HYDR 3 HYDR
1 CARB 0.0000000 1.0890106 * 1.0890106 *
2 HYDR 1.0890106 * 0.0000000 1.9170363 *
3 HYDR 1.0890106 * 1.9170363 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 27.27%
---------------------------
UHF SCF CALCULATION
---------------------------
DENSITY MATRIX CONV= 1.00E-05
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -37.2979324500 -37.2979324500 0.000920896 0.000000000
2 1 -37.2979330129 -0.0000005629 0.000306633 0.000000000
3 2 -37.2979330962 -0.0000000833 0.000134254 0.000000000
4 3 -37.2979331134 -0.0000000172 0.000066688 0.000000000
5 4 -37.2979331177 -0.0000000043 0.000035809 0.000000000
6 5 -37.2979331189 -0.0000000013 0.000019875 0.000000000
7 6 -37.2979331194 -0.0000000004 0.000011329 0.000000000
8 7 -37.2979331195 -0.0000000001 0.000006590 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -37.2979331195 AFTER 8 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.014
--------------------
...... END OF UHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 26.09%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 26.09%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 26.09%
NSERCH= 4 ENERGY= -37.2979331
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 CARBON 6.0 0.0000000 0.0000000 -0.0000287
2 HYDROGEN 1.0 0.0000000 0.0000325 0.0000144
3 HYDROGEN 1.0 0.0000000 -0.0000325 0.0000144
MAXIMUM GRADIENT = 0.0000325 RMS GRADIENT = 0.0000193
NSERCH: 4 E= -37.2979331195 GRAD. MAX= 0.0000325 R.M.S.= 0.0000193
***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1273324294
HYDROGEN 1.0 -0.0000000000 0.9585181364 0.6442337853
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 -0.0000000000 0.0000000000 0.1273324294
HYDROGEN 1.0 -0.0000000000 -0.9585181364 0.6442337853
HYDROGEN 1.0 -0.0000000000 0.9585181364 0.6442337853
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CARB 2 HYDR 3 HYDR
1 CARB 0.0000000 1.0890106 * 1.0890106 *
2 HYDR 1.0890106 * 0.0000000 1.9170363 *
3 HYDR 1.0890106 * 1.9170363 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 6.1071368918
ELECTRONIC ENERGY = -43.4050700113
TOTAL ENERGY = -37.2979331195
SPIN SZ = 1.000
S-SQUARED = 2.014
------------------
MOLECULAR ORBITALS
------------------
**** ALPHA SET ****
1 2 3 4 5
-10.6089 -0.8699 -0.5318 -0.3932 -0.3410
A1 A1 B2 A1 B1
1 C 1 S -0.982826 -0.279350 0.000000 -0.099044 0.000000
2 C 1 S -0.066112 0.780387 0.000000 0.435577 0.000000
3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000
4 C 1 Y 0.000000 0.000000 -0.566739 0.000000 0.000000
5 C 1 Z -0.007632 0.010727 0.000000 -0.835863 0.000000
6 H 2 S 0.016304 0.219100 0.410877 -0.255741 0.000000
7 H 3 S 0.016304 0.219100 -0.410877 -0.255741 0.000000
6 7
0.6695 0.8111
A1 B2
1 C 1 S 0.218079 0.000000
2 C 1 S -1.117780 0.000000
3 C 1 X 0.000000 0.000000
4 C 1 Y 0.000000 1.146469
5 C 1 Z -0.696649 0.000000
6 H 2 S 0.904894 0.875850
7 H 3 S 0.904894 -0.875850
**** BETA SET ****
1 2 3 4 5
-10.5559 -0.6892 -0.4912 0.3288 0.4021
A1 A1 B2 A1 B1
1 C 1 S -0.984428 -0.219139 0.000000 -0.190579 0.000000
2 C 1 S -0.060511 0.533527 0.000000 0.742884 0.000000
3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000
4 C 1 Y 0.000000 0.000000 0.477571 0.000000 0.000000
5 C 1 Z -0.007570 0.169376 0.000000 -0.726449 0.000000
6 H 2 S 0.015255 0.359357 -0.476535 -0.275845 0.000000
7 H 3 S 0.015255 0.359357 0.476535 -0.275845 0.000000
6 7
0.7461 0.9002
A1 B2
1 C 1 S 0.218884 0.000000
2 C 1 S -1.101065 0.000000
3 C 1 X 0.000000 0.000000
4 C 1 Y 0.000000 1.186385
5 C 1 Z -0.792267 0.000000
6 H 2 S 0.852670 0.841931
7 H 3 S 0.852670 -0.841931
----------------------------------------------------------------
PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -62.3290634113
TWO ELECTRON ENERGY = 18.9239934000
NUCLEAR REPULSION ENERGY = 6.1071368918
------------------
TOTAL ENERGY = -37.2979331195
ELECTRON-ELECTRON POTENTIAL ENERGY = 18.9239934000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.3549340522
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1071368918
------------------
TOTAL POTENTIAL ENERGY = -74.3238037603
TOTAL KINETIC ENERGY = 37.0258706408
VIRIAL RATIO (V/T) = 2.0073479023
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -24.4810767598
BARE H ENERGY= -62.3290634113
ELECTRONIC ENERGY = -43.4050700856
KINETIC ENERGY= 37.0258706408
N-N REPULSION= 6.1071368918
TOTAL ENERGY= -37.2979331937
SIGMA PART(1+2)= -41.0098412369
(K,V1,2)= 35.5943833428 -93.4739724579 16.8697478783
PI PART(1+2)= -2.3952288487
(K,V1,2)= 1.4314872981 -5.8809615943 2.0542454475
SIGMA SKELETON, ERROR= -34.9027043450 -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
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
ALPHA ORBITALS
1 2 3 4 5
1.000000 1.000000 1.000000 1.000000 1.000000
1 1.002436 0.730640 0.513087 0.863792 1.000000
2 -0.001218 0.134680 0.243457 0.068104 0.000000
3 -0.001218 0.134680 0.243457 0.068104 0.000000
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
BETA ORBITALS
1 2 3
1.000000 1.000000 1.000000
1 1.002234 0.503668 0.415616
2 -0.001117 0.248166 0.292192
3 -0.001117 0.248166 0.292192
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 CARBON 2.188436 2.135437
2 HYDROGEN -0.094218 -0.067718
3 HYDROGEN -0.094218 -0.067718
********* ALL ELECTRONS ********
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.98497 1.97709
2 C 1 S 1.26723 1.18665
3 C 1 X 1.00000 1.00000
4 C 1 Y 0.92870 0.96775
5 C 1 Z 0.85057 0.86202
6 H 2 S 0.98426 1.00324
7 H 3 S 0.98426 1.00324
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3022554
2 0.3646087 0.6389503
3 0.3646087 -0.0192954 0.6389503
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 CARBON 6.031473 -0.031473 5.993512 0.006488
2 HYDROGEN 0.984264 0.015736 1.003244 -0.003244
3 HYDROGEN 0.984264 0.015736 1.003244 -0.003244
-------------------------------
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 1.089 0.983 1 3 1.089 0.983
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 CARBON 3.915 1.967 1.948
2 HYDROGEN 1.000 0.991 0.009
3 HYDROGEN 1.000 0.991 0.009
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 CARBON 6.0 0.6557461 28.50230 27.84655
2 HYDROGEN 1.0 -0.0192347 0.13611 0.15535
3 HYDROGEN 1.0 -0.0192347 0.13611 0.15535
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-0.000000 0.000000 0.381101 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 -0.000000 0.116030 0.116030
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 26.09%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2979331195
0.000000000E+00 0.000000000E+00-2.870494897E-05 0.000000000E+00 3.245185717E-05
1.435247451E-05 0.000000000E+00-3.245185717E-05 1.435247451E-05
3.475732538E-17-1.128770855E-15 1.160295677E-01
......END OF GEOMETRY SEARCH......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 26.09%
-------------------------
BOYS ORBITAL LOCALIZATION
-------------------------
S.F.BOYS, IN "QUANTUM THEORY OF ATOMS, MOLECULES, AND SOLIDS"
P.O.LOWDIN, ED. ACADEMIC PRESS, NY, 1966 PP253-266.
***** ALPHA ORBITAL LOCALIZATION *****
THIS LOCALIZATION REQUIRES 261 WORDS OF MEMORY.
THIS LOCALIZATION HAS 5 ORBITALS, OF WHICH 1 ARE FROZEN.
THE INITIAL LOCALIZATION SUM IS 1.634432 DEBYE**2
BOYS ITERATION 10 ORBITAL CHANGE= 3.9165817210E-06
LOCALIZATION CONVERGED IN 18 ITERATIONS
THE FINAL LOCALIZATION SUM IS 30.484790 DEBYE**2
THE BOYS LOCALIZED ORBITALS ARE
1 2 3 4 5
1 C 1 S -0.982826 -0.122161 -0.122161 -0.170293 0.170293
2 C 1 S -0.066112 0.277109 0.277109 0.567958 -0.567958
3 C 1 X 0.000000 0.000000 0.000000 0.707107 0.707107
4 C 1 Y 0.000000 0.400745 -0.400745 0.000000 0.000000
5 C 1 Z -0.007632 0.343745 0.343745 -0.480864 0.480864
6 H 2 S 0.016304 -0.060085 0.520983 -0.059979 0.059979
7 H 3 S 0.016304 0.520983 -0.060085 -0.059979 0.059979
****** BETA ORBITAL LOCALIZATION *****
THIS LOCALIZATION REQUIRES 200 WORDS OF MEMORY.
THIS LOCALIZATION HAS 3 ORBITALS, OF WHICH 1 ARE FROZEN.
THE INITIAL LOCALIZATION SUM IS 3.477141 DEBYE**2
LOCALIZATION CONVERGED IN 2 ITERATIONS
THE FINAL LOCALIZATION SUM IS 26.731806 DEBYE**2
THE BOYS LOCALIZED ORBITALS ARE
1 2 3
1 C 1 S -0.984428 -0.154955 0.154955
2 C 1 S -0.060511 0.377261 -0.377261
3 C 1 X 0.000000 0.000000 0.000000
4 C 1 Y 0.000000 0.337694 0.337694
5 C 1 Z -0.007570 0.119767 -0.119767
6 H 2 S 0.015255 -0.082857 -0.591065
7 H 3 S 0.015255 0.591065 0.082857
...... END OF ORBITAL LOCALIZATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.43%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 27 23:36:26 2013
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.60 + 0.16 = 0.76
----------------------------------------
ddikick.x: exited gracefully.
mer 27 mar 2013, 23.36.29, CET
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