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|
----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 12:30:37 IST 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda11 254243428 112975212 128330336 47% /
GAMESS temporary binary files will be written to /scr/sagar
GAMESS supplementary output files will be written to /home/sagar/gamess/scratch
Copying input file water_cis_saps.inp to your run's scratch directory...
Assuming a single but multicore node.
Distributed Data Interface kickoff program.
Initiating 4 compute processes on 1 nodes to run the following command:
/home/sagar/gamess/gamess.02.x water_cis_saps
******************************************************
* GAMESS VERSION = 20 APR 2017 (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, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 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, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO,
YUYA NAKAJIMA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Mon Aug 14 12:30:37 2017
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=rhf cityp=cis runtyp=energy exetyp=run
INPUT CARD> units=angs coord=cart AIMPAC=.t. $end
INPUT CARD> $basis gbasis=sto ngauss=3 $end
INPUT CARD> $cis hamtyp=saps nstate=5 $end
INPUT CARD> $data
INPUT CARD>water
INPUT CARD>C1
INPUT CARD> O 8 0.000000 0.000000 0.000000
INPUT CARD> H 1 0.990000 0.000000 0.000000
INPUT CARD> H 1 -0.272881 0.951649 0.000000
INPUT CARD> $end
INPUT CARD>
1000000 WORDS OF MEMORY AVAILABLE
* * * WARNING * * *
OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS.
YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY
A) TRANSLATION TO THE CENTER OF MASS, THEN
B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR.
HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY,
SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES,
OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA
WILL NOT BE USED CORRECTLY IN THIS RUN.
THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY
BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY
UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION.
AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT
THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED.
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
water
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.635 IYY= 1.260 IZZ= 1.895
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000190 0.1260041748 0.0000000000
H 1.0 -1.4941103743 -0.9998884762 0.0000000000
H 1.0 1.4941100732 -0.9998887031 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 H 3 H
1 O 0.0000000 0.9900000 * 0.9899999 *
2 H 0.9900000 * 0.0000000 1.5812983 *
3 H 0.9899999 * 1.5812983 * 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)
O
1 S 1 130.7093214 0.154328967295
1 S 2 23.8088661 0.535328142282
1 S 3 6.4436083 0.444634542185
2 L 4 5.0331513 -0.099967229187 0.155916274999
2 L 5 1.1695961 0.399512826089 0.607683718598
2 L 6 0.3803890 0.700115468880 0.391957393099
H
3 S 7 3.4252509 0.154328967295
3 S 8 0.6239137 0.535328142282
3 S 9 0.1688554 0.444634542185
H
4 S 10 3.4252509 0.154328967295
4 S 11 0.6239137 0.535328142282
4 S 12 0.1688554 0.444634542185
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8870072224
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= T 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 4 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 7 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
------------------------------
CI-SINGLES CONTROL INFORMATION
------------------------------
NACORE = 1 NBCORE = 1
NSTATE = 5 IROOT = 1
HAMTYP = SAPS SAP MULT = 1
DIAGZN = DAVID MXVEC = 40
NDAVIT = 50 DAVCVG = 1.00E-05
CISPRP = F NGSVEC = 10
MNMEDG = F MNMEOP = F
CHFSLV = CONJG RDCISV = F
DGAPRX = T
NUMBER OF CORE -A- ORBITALS = 1
NUMBER OF CORE -B- ORBITALS = 1
NUMBER OF OCC. -A- ORBITALS = 5
NUMBER OF OCC. -B- ORBITALS = 5
NUMBER OF MOLECULAR ORBITALS = 7
NUMBER OF BASIS FUNCTIONS = 7
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 7
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2620 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A 3=A 4=A 5=A 6=A 7=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
----------------------
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 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 = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 2
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 229
4 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 8.8870072224
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY MATRIX CONV= 1.00E-06
MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -74.7981539440 -74.7981539440 0.585814612 0.000000000
2 1 0 -74.9499878503 -0.1518339063 0.180197669 0.000000000
3 2 0 -74.9626905265 -0.0127026762 0.060203036 0.000000000
4 3 0 -74.9640834590 -0.0013929325 0.020782027 0.000000000
5 4 0 -74.9642853914 -0.0002019324 0.007719362 0.000000000
6 0 0 -74.9643205277 -0.0000351362 0.005106732 0.000000000
7 1 0 -74.9643287836 -0.0000082560 0.000126896 0.000000000
8 2 0 -74.9643287906 -0.0000000069 0.000045747 0.000000000
9 3 0 -74.9643287917 -0.0000000011 0.000017697 0.000000000
10 4 0 -74.9643287919 -0.0000000002 0.000007301 0.000000000
11 5 0 -74.9643287920 -0.0000000000 0.000003237 0.000000000
12 6 0 -74.9643287920 -0.0000000000 0.000001437 0.000000000
13 7 0 -74.9643287920 -0.0000000000 0.000000639 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 RHF ENERGY IS -74.9643287920 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.2438 -1.2506 -0.6032 -0.4455 -0.3882
A A A A A
1 O 1 S 0.994203 -0.234218 0.000000 -0.100458 0.000000
2 O 1 S 0.025916 0.845882 -0.000000 0.521395 0.000000
3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000
4 O 1 Y -0.003993 -0.117048 -0.000000 0.774267 0.000000
5 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 1.000000
6 H 2 S -0.005627 0.156449 -0.446377 -0.289064 0.000000
7 H 3 S -0.005627 0.156449 0.446377 -0.289064 0.000000
6 7
0.5707 0.7086
A A
1 O 1 S -0.128351 -0.000000
2 O 1 S 0.832526 0.000000
3 O 1 X -0.000000 0.976485
4 O 1 Y -0.732626 -0.000000
5 O 1 Z -0.000000 0.000000
6 H 2 S -0.775801 0.808915
7 H 3 S -0.775801 -0.808916
...... END OF RHF CALCULATION ......
CPU 0: 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%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -121.8401714153
TWO ELECTRON ENERGY = 37.9888354010
NUCLEAR REPULSION ENERGY = 8.8870072224
------------------
TOTAL ENERGY = -74.9643287920
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888354010
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570317288
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870072224
------------------
TOTAL POTENTIAL ENERGY = -149.4811891055
TOTAL KINETIC ENERGY = 74.5168603135
VIRIAL RATIO (V/T) = 2.0060049293
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -45.8625004361
BARE H ENERGY= -121.8401714153
ELECTRONIC ENERGY = -83.8513359257
KINETIC ENERGY= 74.5168603135
N-N REPULSION= 8.8870072224
TOTAL ENERGY= -74.9643287033
SIGMA PART(1+2)= -76.0328769524
(K,V1,2)= 69.4593978615 -176.4390805300 30.9468057162
PI PART(1+2)= -7.8184589734
(K,V1,2)= 5.0574624520 -19.9179511988 7.0420297734
SIGMA SKELETON, ERROR= -67.1458697299 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
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99775 1.99609
2 O 1 S 1.83608 1.69744
3 O 1 X 1.05644 1.08303
4 O 1 Y 1.44894 1.46130
5 O 1 Z 2.00000 2.00000
6 H 2 S 0.83039 0.88107
7 H 3 S 0.83039 0.88107
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 7.8244435
2 0.2573856 0.6146365
3 0.2573856 -0.0416294 0.6146365
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.339215 -0.339215 8.237863 -0.237863
2 H 0.830393 0.169607 0.881068 0.118932
3 H 0.830393 0.169607 0.881068 0.118932
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 -0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-0.000000 -1.673511 0.000000 1.673511
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67%
MXVEC CANNOT BE BIGGER THAN THE NUMBER OF CIS CONFIGS
SETTING MXVEC = NCFG
---------------------------------------------
ATOMIC ORBITAL BASIS CI-SINGLES ENERGY
PROGRAM WRITTEN BY SIMON P. WEBB
---------------------------------------------
# CORE ORBITALS = 1
# OCCUPIED ORBITALS = 4
# MOLECULAR ORBITALS = 7
# BASIS FUNCTIONS = 7
NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 8
APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES
-CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS
MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 98 WORDS
MEMORY REQ. FOR SINGLE BATCH BUILDS = 784 WORDS
MEMORY AVAILABLE = 969195 WORDS
SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED
UNIT VECTOR GUESS AT CIS COEFFICIENTS ...
USING IN MEMORY DIAGONALIZTION TO FIND CIS EIGENVALUES AND EIGENVECTORS ...
STATE 1 ENERGY= -74.5150077566
STATE 2 ENERGY= -74.4407757938
STATE 3 ENERGY= -74.3813542385
STATE 4 ENERGY= -74.2969138467
STATE 5 ENERGY= -74.1904032518
--------------------------------------------------------
RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)
BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION
--------------------------------------------------------
PRINTING CIS COEFFICIENTS LARGER THAN 0.050000
RHF REFERENCE ENERGY = -74.9643287920
EXCITED STATE 1 ENERGY= -74.5150077566 S = 0.0 SPACE SYM = A
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
5 6 1.00000000
----------------------------------------------
EXCITED STATE 2 ENERGY= -74.4407757938 S = 0.0 SPACE SYM = A
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
5 7 1.00000000
----------------------------------------------
EXCITED STATE 3 ENERGY= -74.3813542385 S = 0.0 SPACE SYM = A
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
2 6 0.06128646
3 7 0.24776502
4 6 0.96687976
----------------------------------------------
EXCITED STATE 4 ENERGY= -74.2969138467 S = 0.0 SPACE SYM = A
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
3 6 0.44072342
4 7 0.89762923
----------------------------------------------
EXCITED STATE 5 ENERGY= -74.1904032518 S = 0.0 SPACE SYM = A
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
3 6 0.89668443
4 7 -0.43999065
----------------------------------------------
---------------------------------------------------------------------
CI-SINGLES EXCITATION ENERGIES
STATE HARTREE EV KCAL/MOL CM-1 NM
---------------------------------------------------------------------
1A 0.4493210354 12.2266 281.9532 98614.57 101.40
1A 0.5235529982 14.2466 328.5345 114906.60 87.03
1A 0.5829745535 15.8635 365.8221 127948.13 78.16
1A 0.6674149453 18.1613 418.8093 146480.65 68.27
1A 0.7739255402 21.0596 485.6457 169857.02 58.87
-CIS- ENERGY TOOK 0.000 SECONDS
---------------------------------------------------------------------
CIS TRANSITION DIPOLE MOMENTS AND
EXPECTATION VALUES OF DIPOLE MOMENTS
---------------------------------------------------------------------
GROUND STATE (SCF) DIPOLE= -0.000000 -1.673511 0.000000 DEBYE
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -74.9643287920 -74.5150077566
EXCITATION ENERGY = 2.9564E+15 [1/SEC] = 98614.57 [1/CM] = 12.23 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.105812 0.105812 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.268948 0.268948 DEBYE
OSCILLATOR STRENGTH = 0.003354
EINSTEIN COEFFICIENTS: A= 2.1755E+07 1/SEC; B= 4.5438E+06 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -74.9643287920 -74.4407757938
EXCITATION ENERGY = 3.4448E+15 [1/SEC] = 114906.60 [1/CM] = 14.25 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 6.9444E-06 1/SEC; B= 9.1682E-07 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -74.9643287920 -74.3813542385
EXCITATION ENERGY = 3.8358E+15 [1/SEC] = 127948.12 [1/CM] = 15.86 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.000000 -0.434939 0.000000 0.434939 E*BOHR
TRANSITION DIPOLE = -0.000001 -1.105514 0.000000 1.105514 DEBYE
OSCILLATOR STRENGTH = 0.073522
EINSTEIN COEFFICIENTS: A= 8.0285E+08 1/SEC; B= 7.6774E+07 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -74.9643287920 -74.2969138467
EXCITATION ENERGY = 4.3914E+15 [1/SEC] = 146480.65 [1/CM] = 18.16 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.336747 -0.000000 0.000000 0.336747 E*BOHR
TRANSITION DIPOLE = 0.855933 -0.000001 0.000000 0.855933 DEBYE
OSCILLATOR STRENGTH = 0.050456
EINSTEIN COEFFICIENTS: A= 7.2214E+08 1/SEC; B= 4.6022E+07 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -74.9643287920 -74.1904032518
EXCITATION ENERGY = 5.0922E+15 [1/SEC] = 169857.02 [1/CM] = 21.06 [EV]
X Y Z NORM
TRANSITION DIPOLE = -1.533912 0.000000 0.000000 1.533912 E*BOHR
TRANSITION DIPOLE = -3.898846 0.000000 0.000000 3.898846 DEBYE
OSCILLATOR STRENGTH = 1.213973
EINSTEIN COEFFICIENTS: A= 2.3363E+10 1/SEC; B= 9.5490E+08 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1
STATE MULTIPLICITY = 1
STATE ENERGY = -74.5150077566
X Y Z NORM
STATE DIPOLE = 0.000001 0.300932 0.000000 0.300932 E*BOHR
STATE DIPOLE = 0.000003 0.764898 0.000000 0.764898 DEBYE
TRANSITION BETWEEN EXCITED STATES 1 AND 2
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.5150077566 -74.4407757938
TRANSITION ENERGY = 4.8842E+14 [1/SEC] = 16292.03 [1/CM] = 2.02 [EV]
X Y Z NORM
TRANSITION DIPOLE = 1.083675 -0.000000 0.000000 1.083675 E*BOHR
TRANSITION DIPOLE = 2.754449 -0.000001 0.000000 2.754449 DEBYE
OSCILLATOR STRENGTH = 0.058116
EINSTEIN COEFFICIENTS: A= 1.0290E+07 1/SEC; B= 4.7660E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 3
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.5150077566 -74.3813542385
TRANSITION ENERGY = 8.7940E+14 [1/SEC] = 29333.56 [1/CM] = 3.64 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.193400 0.193400 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.491577 0.491577 DEBYE
OSCILLATOR STRENGTH = 0.003333
EINSTEIN COEFFICIENTS: A= 1.9128E+06 1/SEC; B= 1.5180E+07 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 4
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.5150077566 -74.2969138467
TRANSITION ENERGY = 1.4350E+15 [1/SEC] = 47866.08 [1/CM] = 5.93 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.2337E-09 1/SEC; B= 2.2533E-09 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.5150077566 -74.1904032518
TRANSITION ENERGY = 2.1358E+15 [1/SEC] = 71242.45 [1/CM] = 8.83 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 7.0831E-08 1/SEC; B= 3.9237E-08 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2
STATE MULTIPLICITY = 1
STATE ENERGY = -74.4407757938
X Y Z NORM
STATE DIPOLE = -0.000001 0.005921 0.000000 0.005921 E*BOHR
STATE DIPOLE = -0.000002 0.015050 0.000000 0.015050 DEBYE
TRANSITION BETWEEN EXCITED STATES 2 AND 3
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.4407757938 -74.3813542385
TRANSITION ENERGY = 3.9098E+14 [1/SEC] = 13041.52 [1/CM] = 1.62 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 4.5014E-09 1/SEC; B= 4.0649E-07 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 4
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.4407757938 -74.2969138467
TRANSITION ENERGY = 9.4657E+14 [1/SEC] = 31574.05 [1/CM] = 3.91 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.141089 0.141089 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.358616 0.358616 DEBYE
OSCILLATOR STRENGTH = 0.001909
EINSTEIN COEFFICIENTS: A= 1.2696E+06 1/SEC; B= 8.0788E+06 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.4407757938 -74.1904032518
TRANSITION ENERGY = 1.6474E+15 [1/SEC] = 54950.42 [1/CM] = 6.81 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.040434 0.040434 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.102774 0.102774 DEBYE
OSCILLATOR STRENGTH = 0.000273
EINSTEIN COEFFICIENTS: A= 5.4965E+05 1/SEC; B= 6.6352E+05 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3
STATE MULTIPLICITY = 1
STATE ENERGY = -74.3813542385
X Y Z NORM
STATE DIPOLE = 0.000001 0.376438 0.000000 0.376438 E*BOHR
STATE DIPOLE = 0.000002 0.956817 0.000000 0.956817 DEBYE
TRANSITION BETWEEN EXCITED STATES 3 AND 4
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.3813542385 -74.2969138467
TRANSITION ENERGY = 5.5559E+14 [1/SEC] = 18532.52 [1/CM] = 2.30 [EV]
X Y Z NORM
TRANSITION DIPOLE = 1.249153 -0.000000 0.000000 1.249153 E*BOHR
TRANSITION DIPOLE = 3.175056 -0.000001 0.000000 3.175056 DEBYE
OSCILLATOR STRENGTH = 0.087840
EINSTEIN COEFFICIENTS: A= 2.0124E+07 1/SEC; B= 6.3327E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.3813542385 -74.1904032518
TRANSITION ENERGY = 1.2564E+15 [1/SEC] = 41908.90 [1/CM] = 5.20 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.025692 -0.000000 0.000000 0.025692 E*BOHR
TRANSITION DIPOLE = -0.065304 -0.000000 0.000000 0.065304 DEBYE
OSCILLATOR STRENGTH = 0.000084
EINSTEIN COEFFICIENTS: A= 9.8445E+04 1/SEC; B= 2.6789E+05 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4
STATE MULTIPLICITY = 1
STATE ENERGY = -74.2969138467
X Y Z NORM
STATE DIPOLE = -0.000001 -0.003681 0.000000 0.003681 E*BOHR
STATE DIPOLE = -0.000002 -0.009356 0.000000 0.009356 DEBYE
TRANSITION BETWEEN EXCITED STATES 4 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -74.2969138467 -74.1904032518
TRANSITION ENERGY = 7.0081E+14 [1/SEC] = 23376.37 [1/CM] = 2.90 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.000000 0.070656 0.000000 0.070656 E*BOHR
TRANSITION DIPOLE = -0.000000 0.179591 0.000000 0.179591 DEBYE
OSCILLATOR STRENGTH = 0.000354
EINSTEIN COEFFICIENTS: A= 1.2921E+05 1/SEC; B= 2.0261E+06 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5
STATE MULTIPLICITY = 1
STATE ENERGY = -74.1904032518
X Y Z NORM
STATE DIPOLE = 0.000000 -0.186241 0.000000 0.186241 E*BOHR
STATE DIPOLE = 0.000000 -0.473382 0.000000 0.473382 DEBYE
CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE
2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 0.0000
THERE ARE 9.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS.
THERE ARE 1.0000 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS.
--------------------
CIS NATURAL ORBITALS
--------------------
1 2 3 4 5
2.0000 2.0000 2.0000 2.0000 1.0000
1 O 1 S -0.959157 -0.279433 -0.231060 0.044004 0.000232
2 O 1 S 0.443539 -0.785479 0.155180 0.387628 -0.001502
3 O 1 X 0.153503 -0.061746 -0.575910 -0.070209 0.000000
4 O 1 Y 0.148820 -0.533270 0.161421 -0.529740 0.001322
5 O 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.999998
6 H 2 S -0.118300 0.197697 0.373602 0.338616 0.001400
7 H 3 S 0.108850 0.106327 -0.478612 0.234723 0.001400
6 7
1.0000 0.0000
1 O 1 S -0.128350 -0.000000
2 O 1 S 0.832524 0.000000
3 O 1 X -0.000001 0.976485
4 O 1 Y -0.732625 -0.000000
5 O 1 Z -0.001805 -0.000000
6 H 2 S -0.775800 0.808915
7 H 3 S -0.775799 -0.808916
THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED.
..... DONE WITH CIS ENERGY .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67%
-------------------------------------------------------------
CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1
USING THE EXPECTATION VALUE DENSITY
-------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -119.7240501000
TWO ELECTRON ENERGY = 36.3220351210
NUCLEAR REPULSION ENERGY = 8.8870072224
------------------
TOTAL ENERGY = -74.5150077566
ELECTRON-ELECTRON POTENTIAL ENERGY = 36.3220351210
NUCLEUS-ELECTRON POTENTIAL ENERGY = -194.4123659465
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870072224
------------------
TOTAL POTENTIAL ENERGY = -149.2033236030
TOTAL KINETIC ENERGY = 74.6883158465
VIRIAL RATIO (V/T) = 1.9976795823
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99888 1.99805
2 O 1 S 1.91804 1.84872
3 O 1 X 1.05644 1.08303
4 O 1 Y 1.72447 1.73065
5 O 1 Z 1.00000 1.00000
6 H 2 S 1.15109 1.16978
7 H 3 S 1.15109 1.16978
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 8.0201712
2 -0.1611728 1.2165038
3 -0.1611723 0.0957563 1.2165027
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 7.697826 0.302174 7.660447 0.339553
2 H 1.151087 -0.151087 1.169777 -0.169777
3 H 1.151087 -0.151087 1.169776 -0.169776
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 -0.000000 0.000000 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000003 0.764898 0.000000 0.764898
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43%
AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 12:30:37 2017
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.36 + 0.28 = 0.64
1: 0.12 + 0.24 = 0.36
2: 0.16 + 0.24 = 0.40
3: 0.08 + 0.24 = 0.32
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-r--r-- 1 sagar sagar 318 Aug 14 12:30 /scr/sagar/water_cis_saps.F05
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_cis_saps.F08
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_cis_saps.F08.001
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_cis_saps.F08.002
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_cis_saps.F08.003
-rw-rw-r-- 1 sagar sagar 1603280 Aug 14 12:30 /scr/sagar/water_cis_saps.F10
-rw-rw-r-- 1 sagar sagar 360 Aug 14 12:30 /scr/sagar/water_cis_saps.F12
Mon Aug 14 12:30:40 IST 2017
0.084u 0.008s 0:03.21 2.4% 0+0k 0+16io 0pf+0w
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