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|
----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 12:30:40 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 112975224 128330324 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_mp2.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_mp2
******************************************************
* 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 12:30:40 2017
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=rhf mplevl=2
INPUT CARD> runtyp=energy exetyp=run
INPUT CARD> units=angs AIMPAC=.t. $end
INPUT CARD> $mp2 mp2prp=.t. $end
INPUT CARD> $basis gbasis=sto ngauss=3 $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>
INPUT CARD>
1000000 WORDS OF MEMORY AVAILABLE
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
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 1.8708287278 0.0000000000 0.0000000000
H 1.0 -0.5156703173 1.7983558465 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= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 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
-----------------------
MP2 CONTROL INFORMATION
-----------------------
NACORE = 1 NBCORE = 1
LMOMP2 = F AOINTS = DUP
METHOD = 2 NWORD = 0
MP2PRP = T OSPT = NONE
CUTOFF = 1.00E-09 CPHFBS = BASISAO
CODE = DDI
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= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
********************
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= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
-------------
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= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
----------------------
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 = 206
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= 0.1 SECONDS, CPU UTILIZATION IS 42.86%
--------------------------
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 0.005056645 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 0.000007222 0.000000000
11 5 0 -74.9643287920 -0.0000000000 0.000003052 0.000000000
12 6 0 -74.9643287920 -0.0000000000 0.000001318 0.000000000
13 7 0 -74.9643287920 -0.0000000000 0.000000577 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 0.002403 0.070441 0.481821 0.465965 -0.000000
4 O 1 Y 0.003189 0.093479 -0.363078 0.618357 -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 0.440906 0.779855
4 O 1 Y 0.585101 -0.587663
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= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86%
----------------------------------------------------------------
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
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.001247 1.630155 1.056438 1.651375 2.000000
2 -0.000623 0.184922 0.471781 0.174313 0.000000
3 -0.000623 0.184922 0.471781 0.174313 0.000000
----- 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 1.19859 1.22003
4 O 1 Y 1.30678 1.32430
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
-------------------------------
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 0.990 0.958 1 3 0.990 0.958
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.917 1.917 0.000
2 H 0.971 0.971 0.000
3 H 0.971 0.971 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.075831 0.100631 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
1.007144 1.336525 0.000000 1.673511
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 62.50%
----------------------------- ------------------------------
DISTRIBUTED DATA MP2 GRADIENT PROGRAM WRITTEN BY G. FLETCHER
----------------------------- ------------------------------
DDI: Creating Array [0] - 49 x 15 = 735 words.
DDI: Creating Array [1] - 2 x 75 = 150 words.
DDI: Creating Array [2] - 28 x 15 = 420 words.
DDI: Creating Array [3] - 15 x 15 = 225 words.
THIS CALCULATION IS RUNNING WITH MWORDS= 1, MEMDDI= 0, AND P= 4
MEMORY USAGE PER CPU IS 8*(MWORDS + MEMDDI/P)/1024 = 0.0 GBYTES.
MINIMAL REQUIREMENT FOR THIS RUN IS MWORDS= 1, MEMDDI= 1.
FOR P= 4, THE MEMORY USAGE PER CPU(CORE) WOULD BE 0.0 GBYTES.
DIRECT 4-INDEX TRANSFORMATION
SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(SCF)= -74.9643287920
E(2)= -0.0379533213
E(MP2)= -75.0022821133
SPIN-COMPONENT-SCALED MP2 RESULTS ARE
E(2S)= -0.0357762357
E(2T)= -0.0021770856
E(2ST)= -0.0436571780 = 6/5 * E(2S) + 1/3 * E(2T)
SCS-MP2= -75.0079859700
COMPUTING CONTRIBUTIONS TO THE 1-PARTICLE DENSITY MATRICES
COMPUTING THREE-VIRTUAL CONTRIBUTIONS TO THE LAGRANGIAN
FORMING BACK-TRANSFORMED AMPLITUDES
COMPUTING (VV|VO) INTEGRAL CLASS
SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS
RESTORING (VO|VO) INTEGRAL CLASS
SOLVING FOR Z-VECTOR
DDI: Creating Array [3] - 10 x 50 = 500 words.
ITERATION TESTER EXPANSION VECTOR NORM
===============================================
0.000488181016396
2 0.0008482176
0.000035604028506
3 0.0000784276
0.000000124229456
4 0.0000002816
0.000000000000234
5 0.0000000000
CONVERGED - WAVEFUNCTIONS STATIONARY
COMPUTING LAST CONTRIBUTIONS TO THE 1-PARTICLE DENSITY
MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE
2.0000 1.9990 1.9984 1.9878 1.9857 0.0151 0.0141
THERE ARE 9.9708 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS.
THERE ARE 0.0292 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS.
THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED.
..... DONE WITH MP2 ENERGY .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 60.00%
-------------------------------------------------
MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION
USING THE RESPONSE (OR RELAXED) DENSITY
-------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -121.7630275479
TWO ELECTRON ENERGY = 37.8737382122
NUCLEAR REPULSION ENERGY = 8.8870072224
------------------
TOTAL ENERGY = -75.0022821133
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8737382122
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3002744908
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870072224
------------------
TOTAL POTENTIAL ENERGY = -149.5395290561
TOTAL KINETIC ENERGY = 74.5372469429
VIRIAL RATIO (V/T) = 2.0062389636
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99782 1.99619
2 O 1 S 1.84194 1.70460
3 O 1 X 1.18917 1.21103
4 O 1 Y 1.29199 1.31036
5 O 1 Z 1.99898 1.99898
6 H 2 S 0.84006 0.88942
7 H 3 S 0.84006 0.88942
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 7.8363628
2 0.2417630 0.6382746
3 0.2417630 -0.0399819 0.6382745
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.319889 -0.319889 8.221155 -0.221155
2 H 0.840056 0.159944 0.889422 0.110578
3 H 0.840056 0.159944 0.889422 0.110578
-------------------------------
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 0.990 0.935 1 3 0.990 0.935
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.929 1.870 0.060
2 H 0.974 0.946 0.028
3 H 0.974 0.946 0.028
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.075831 0.100631 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.962571 1.277375 0.000000 1.599447
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 12:30:40 2017
DDI: 267448 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.52 + 0.24 = 0.76
1: 0.24 + 0.20 = 0.44
2: 0.24 + 0.24 = 0.48
3: 0.28 + 0.16 = 0.44
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-r--r-- 1 sagar sagar 312 Aug 14 12:30 /scr/sagar/water_mp2.F05
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_mp2.F08
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_mp2.F08.001
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_mp2.F08.002
-rw-rw-r-- 1 sagar sagar 180016 Aug 14 12:30 /scr/sagar/water_mp2.F08.003
-rw-rw-r-- 1 sagar sagar 1603280 Aug 14 12:30 /scr/sagar/water_mp2.F10
Mon Aug 14 12:30:43 IST 2017
0.100u 0.000s 0:03.26 3.0% 0+0k 0+24io 0pf+0w
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