1 ******************************************************
* GAMESS VERSION = 6 JUN 1999 *
* 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) *
*******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
* PC GAMESS version 7.0 (Dragon), build number 3742 *
* Compiled on Wednesday, 11-01-2006, 08:30:26 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2006 by Alex A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran((at))classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
AMD x86-64 / Win32 PC GAMESS version running under Windows NT
Running on AMD CPU : CPU Generation 15, Family 15, Model 47, Stepping 0
CPU Brand String : AMD Athlon(tm) 64 Processor 3200+
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, AMD64
Data cache size : L1 64 KB, L2 512 KB
Operating System successfully passed SSE support test.
PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE
EXECUTION OF GAMESS BEGUN 20:05:42 LT 28-JAN-2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=RHF runtyp=ENERGY mplevl=2 units=ANGS icharg=0 mult=1 $end
INPUT CARD> $system timlim=30 memory=500000 $end
INPUT CARD> $basis gbasis=N31 ngauss=6 ndfunc=1 nffunc=0 npfunc=1 diffsp=.TRUE. $end
INPUT CARD> $guess guess=huckel $end
INPUT CARD> $data
INPUT CARD>Water MP2/6-31+G(d,p) single point energy calculation
INPUT CARD>CNv 2
INPUT CARD>
INPUT CARD>O 8.0 0.00000000 0.00000000 0.11761300
INPUT CARD>H 1.0 0.00000000 0.75734800 -0.47045000
INPUT CARD> $end
500000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPLE
NDFUNC= 1 NFFUNC= 0 DIFFSP= T
NPFUNC= 1 DIFFS= F
RUN TITLE
---------
Water MP2/6-31+G(d,p) single point energy calculation
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 0.2222563426
H 1.0 0.0000000000 -1.4311801973 -0.8890215909
H 1.0 0.0000000000 1.4311801973 -0.8890215909
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
O H H
1 O 0.0000000 0.9588504 * 0.9588504 *
2 H 0.9588504 * 0.0000000 1.5146960 *
3 H 0.9588504 * 1.5146960 * 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 PRIM EXPONENT CONTRACTION COEFFICIENTS
O
1 S 1 5484.671660 0.831724 ( 0.001831)
1 S 2 825.234946 1.530816 ( 0.013950)
1 S 3 188.046958 2.477149 ( 0.068445)
1 S 4 52.964500 3.256281 ( 0.232714)
1 S 5 16.897570 2.792893 ( 0.470193)
1 S 6 5.799635 0.954938 ( 0.358521)
2 L 7 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874)
2 L 8 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753)
2 L 9 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159)
3 L 10 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000)
4 L 11 0.084500 0.111700 ( 1.000000) 0.064940 ( 1.000000)
5 D 12 0.800000 1.113825 ( 1.000000)
H
9 S 13 18.731137 0.214935 ( 0.033495)
9 S 14 2.825394 0.364571 ( 0.234727)
9 S 15 0.640122 0.415051 ( 0.813757)
10 S 16 0.161278 0.181381 ( 1.000000)
11 P 17 1.100000 1.605761 ( 1.000000)
TOTAL NUMBER OF SHELLS = 11
TOTAL NUMBER OF BASIS FUNCTIONS = 29
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 9.1795570175
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 2 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 500000 TIMLIM= 1800.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
-----------------------
MP2 CONTROL INFORMATION
-----------------------
NCORE = 1 CUTOFF = 1.00E-09
LMOMP2 = F AOINTS = DUP
METHOD = 2 NWORD = 0
MP2PRP = F DIRECT = F
PACKAO = T MNRECL = 20000
SPARSE = AUTO OSPT = NONE
NUMBER OF CORE ORBITALS = 1
NUMBER OF OCC. -A- ORBITALS = 5
NUMBER OF OCC. -B- ORBITALS = 5
NUMBER OF MOLECULAR ORBITALS = 29
NUMBER OF BASIS FUNCTIONS = 29
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 14 A2 = 2 B1 = 5 B2 = 8
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 115.98%, TOTAL = 463.72%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 424.48%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 7656 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 8=A1
9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 296.54%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35793 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 435 INTEGRALS, T= 0.00
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 = 214
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2864
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2864
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864
II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 394
II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 3823
SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 24127
5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 98.81%, TOTAL = 177.88%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 9.1795570175
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 120 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 14270 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -75.759929425 -75.759929425 0.155213502 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -76.014802968 -0.254873543 0.049567051 0.038454681
3 2 0 -76.028920719 -0.014117751 0.027671476 0.011553779
4 3 0 -76.030481087 -0.001560368 0.007518524 0.004478748
5 4 0 -76.030553545 -0.000072458 0.002026173 0.001318652
6 5 0 -76.030567726 -0.000014181 0.000817506 0.000307316
7 6 0 -76.030568497 -0.000000771 0.000079663 0.000035342
8 7 0 -76.030568507 -0.000000009 0.000023967 0.000005432
9 8 0 -76.030568507 0.000000000 0.000006893 0.000001260
10 9 0 -76.030568507 0.000000000 0.000000589 0.000000320
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -76.0305685069 AFTER 10 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.5828 -1.3560 -0.7188 -0.5836 -0.5092
A1 A1 B2 A1 B1
1 O 1 S 0.994629 -0.210869 0.000000 -0.069307 0.000000
2 O 1 S 0.020998 0.475856 0.000000 0.171863 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.638036
4 O 1 Y 0.000000 0.000000 0.506857 0.000000 0.000000
5 O 1 Z -0.001511 -0.085442 0.000000 0.557054 0.000000
6 O 1 S 0.004908 0.424447 0.000000 0.277248 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.450737
8 O 1 Y 0.000000 0.000000 0.278530 0.000000 0.000000
9 O 1 Z 0.000507 -0.035637 0.000000 0.358567 0.000000
10 O 1 S -0.000240 0.023570 0.000000 0.043180 0.000000
11 O 1 X 0.000000 0.000000 0.000000 0.000000 0.087452
12 O 1 Y 0.000000 0.000000 0.001245 0.000000 0.000000
13 O 1 Z -0.000377 -0.009471 0.000000 0.050742 0.000000
14 O 1 XX -0.004077 0.000881 0.000000 0.016499 0.000000
15 O 1 YY -0.003998 0.007189 0.000000 0.010052 0.000000
16 O 1 ZZ -0.004011 0.008855 0.000000 -0.027916 0.000000
17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.026793
19 O 1 YZ 0.000000 0.000000 -0.033602 0.000000 0.000000
20 H 2 S 0.000128 0.144878 -0.239794 -0.146689 0.000000
21 H 2 S -0.000391 -0.003473 -0.125184 -0.087844 0.000000
22 H 2 X 0.000000 0.000000 0.000000 0.000000 0.021630
23 H 2 Y -0.000271 0.020990 -0.011483 -0.017585 0.000000
24 H 2 Z -0.000206 0.013291 -0.019035 0.004895 0.000000
25 H 3 S 0.000128 0.144878 0.239794 -0.146689 0.000000
26 H 3 S -0.000391 -0.003473 0.125184 -0.087844 0.000000
27 H 3 X 0.000000 0.000000 0.000000 0.000000 0.021630
28 H 3 Y 0.000271 -0.020990 -0.011483 0.017585 0.000000
29 H 3 Z -0.000206 0.013291 0.019035 0.004895 0.000000
6 7 8 9 10
0.1449 0.2207 0.2504 0.2523 0.3528
A1 B2 A1 B1 B2
1 O 1 S 0.081704 0.000000 0.063847 0.000000 0.000000
2 O 1 S -0.044572 0.000000 -0.018349 0.000000 0.000000
3 O 1 X 0.000000 0.000000 0.000000 -0.208958 0.000000
4 O 1 Y 0.000000 -0.187156 0.000000 0.000000 0.273166
5 O 1 Z 0.154236 0.000000 -0.127208 0.000000 0.000000
6 O 1 S -0.940606 0.000000 -0.858943 0.000000 0.000000
7 O 1 X 0.000000 0.000000 0.000000 -0.522504 0.000000
8 O 1 Y 0.000000 -0.453403 0.000000 0.000000 0.769075
9 O 1 Z 0.168047 0.000000 -0.337959 0.000000 0.000000
10 O 1 S 1.895154 0.000000 0.132934 0.000000 0.000000
11 O 1 X 0.000000 0.000000 0.000000 1.235106 0.000000
12 O 1 Y 0.000000 1.423268 0.000000 0.000000 1.190488
13 O 1 Z -0.727204 0.000000 1.339589 0.000000 0.000000
14 O 1 XX 0.058464 0.000000 0.046657 0.000000 0.000000
15 O 1 YY 0.065066 0.000000 0.061418 0.000000 0.000000
16 O 1 ZZ 0.055103 0.000000 0.064979 0.000000 0.000000
17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 O 1 XZ 0.000000 0.000000 0.000000 0.009335 0.000000
19 O 1 YZ 0.000000 0.030663 0.000000 0.000000 -0.010516
20 H 2 S 0.043945 -0.016970 0.018313 0.000000 0.113355
21 H 2 S -0.394724 0.298949 0.510596 0.000000 2.054755
22 H 2 X 0.000000 0.000000 0.000000 0.006568 0.000000
23 H 2 Y -0.018325 0.000219 -0.010158 0.000000 0.016205
24 H 2 Z -0.011125 -0.004512 0.000498 0.000000 0.001493
25 H 3 S 0.043945 0.016970 0.018313 0.000000 -0.113355
26 H 3 S -0.394724 -0.298949 0.510596 0.000000 -2.054755
27 H 3 X 0.000000 0.000000 0.000000 0.006568 0.000000
28 H 3 Y 0.018325 0.000219 0.010158 0.000000 0.016205
29 H 3 Z -0.011125 0.004512 0.000498 0.000000 -0.001493
11 12 13 14 15
0.3884 1.1717 1.2728 1.3428 1.3985
A1 B2 A1 B2 A1
1 O 1 S -0.059291 0.000000 0.002515 0.000000 0.019883
2 O 1 S 0.039099 0.000000 -0.821468 0.000000 -0.238443
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 -0.516948 0.000000 -0.724942 0.000000
5 O 1 Z -0.224250 0.000000 0.561108 0.000000 -0.716754
6 O 1 S 1.097396 0.000000 2.148615 0.000000 0.248812
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.568717 0.000000 1.689688 0.000000
9 O 1 Z -0.742876 0.000000 -0.922247 0.000000 1.376230
10 O 1 S 3.238135 0.000000 1.709630 0.000000 0.347044
11 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 O 1 Y 0.000000 0.765806 0.000000 -0.724939 0.000000
13 O 1 Z -1.058254 0.000000 -0.605569 0.000000 -0.769452
14 O 1 XX -0.023297 0.000000 -0.341816 0.000000 -0.193405
15 O 1 YY -0.031628 0.000000 0.035519 0.000000 0.114859
16 O 1 ZZ -0.001915 0.000000 -0.138889 0.000000 -0.162015
17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
19 O 1 YZ 0.000000 -0.362699 0.000000 0.057284 0.000000
20 H 2 S -0.115449 -0.650923 0.541852 0.499505 0.544381
21 H 2 S -2.601208 1.746135 -2.093121 -0.133861 -0.473111
22 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 H 2 Y -0.009775 0.124951 -0.184159 0.135800 -0.017203
24 H 2 Z -0.010797 0.158694 -0.093860 0.055278 0.105368
25 H 3 S -0.115449 0.650923 0.541852 -0.499505 0.544381
26 H 3 S -2.601208 -1.746135 -2.093121 0.133861 -0.473111
27 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 3 Y 0.009775 0.124951 0.184159 0.135800 0.017203
29 H 3 Z -0.010797 -0.158694 -0.093860 -0.055278 0.105368
16 17 18 19 20
1.4046 1.4637 1.7897 1.8084 1.9133
B1 A1 A2 A1 B1
1 O 1 S 0.000000 -0.091549 0.000000 0.028838 0.000000
2 O 1 S 0.000000 -1.526147 0.000000 0.231025 0.000000
3 O 1 X -0.991682 0.000000 0.000000 0.000000 -0.021043
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z 0.000000 -0.198426 0.000000 -0.073199 0.000000
6 O 1 S 0.000000 3.553154 0.000000 -0.681948 0.000000
7 O 1 X 1.419332 0.000000 0.000000 0.000000 0.283703
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 1 Z 0.000000 0.071783 0.000000 0.536191 0.000000
10 O 1 S 0.000000 -1.196361 0.000000 0.216954 0.000000
11 O 1 X -0.645141 0.000000 0.000000 0.000000 -0.072247
12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
13 O 1 Z 0.000000 -0.055934 0.000000 -0.163620 0.000000
14 O 1 XX 0.000000 -0.316992 0.000000 -0.290262 0.000000
15 O 1 YY 0.000000 -0.729392 0.000000 -0.235090 0.000000
16 O 1 ZZ 0.000000 -0.454415 0.000000 0.772461 0.000000
17 O 1 XY 0.000000 0.000000 0.673865 0.000000 0.000000
18 O 1 XZ -0.033826 0.000000 0.000000 0.000000 0.783231
19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
20 H 2 S 0.000000 -0.376257 0.000000 0.286185 0.000000
21 H 2 S 0.000000 0.121422 0.000000 -0.081027 0.000000
22 H 2 X 0.013287 0.000000 -0.353340 0.000000 -0.300156
23 H 2 Y 0.000000 0.089323 0.000000 0.176058 0.000000
24 H 2 Z 0.000000 -0.042011 0.000000 -0.252964 0.000000
25 H 3 S 0.000000 -0.376257 0.000000 0.286185 0.000000
26 H 3 S 0.000000 0.121422 0.000000 -0.081027 0.000000
27 H 3 X 0.013287 0.000000 0.353340 0.000000 -0.300156
28 H 3 Y 0.000000 -0.089323 0.000000 -0.176058 0.000000
29 H 3 Z 0.000000 -0.042011 0.000000 -0.252964 0.000000
21 22 23 24 25
2.5668 2.5696 2.8630 2.9636 2.9890
B2 A1 B2 A2 B1
1 O 1 S 0.000000 -0.057271 0.000000 0.000000 0.000000
2 O 1 S 0.000000 -0.547217 0.000000 0.000000 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.012884
4 O 1 Y -0.029568 0.000000 0.406487 0.000000 0.000000
5 O 1 Z 0.000000 0.207068 0.000000 0.000000 0.000000
6 O 1 S 0.000000 1.370708 0.000000 0.000000 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.511562
8 O 1 Y 0.484085 0.000000 -0.593778 0.000000 0.000000
9 O 1 Z 0.000000 -0.654702 0.000000 0.000000 0.000000
10 O 1 S 0.000000 -0.347862 0.000000 0.000000 0.000000
11 O 1 X 0.000000 0.000000 0.000000 0.000000 0.101079
12 O 1 Y -0.070658 0.000000 0.392353 0.000000 0.000000
13 O 1 Z 0.000000 0.170383 0.000000 0.000000 0.000000
14 O 1 XX 0.000000 -1.076551 0.000000 0.000000 0.000000
15 O 1 YY 0.000000 0.494142 0.000000 0.000000 0.000000
16 O 1 ZZ 0.000000 0.016299 0.000000 0.000000 0.000000
17 O 1 XY 0.000000 0.000000 0.000000 0.891496 0.000000
18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.739384
19 O 1 YZ 0.163012 0.000000 0.756170 0.000000 0.000000
20 H 2 S 0.119332 -0.706015 -0.630045 0.000000 0.000000
21 H 2 S 0.033640 0.176998 0.572734 0.000000 0.000000
22 H 2 X 0.000000 0.000000 0.000000 0.711724 0.768973
23 H 2 Y -0.474278 0.153656 0.359208 0.000000 0.000000
24 H 2 Z 0.587185 0.168446 0.247059 0.000000 0.000000
25 H 3 S -0.119332 -0.706015 0.630045 0.000000 0.000000
26 H 3 S -0.033640 0.176998 -0.572734 0.000000 0.000000
27 H 3 X 0.000000 0.000000 0.000000 -0.711724 0.768973
28 H 3 Y -0.474278 -0.153656 0.359208 0.000000 0.000000
29 H 3 Z -0.587185 0.168446 -0.247059 0.000000 0.000000
26 27 28 29
3.3723 3.7236 3.9190 4.3362
A1 A1 B2 A1
1 O 1 S 0.000197 -0.248077 0.000000 -0.430974
2 O 1 S -0.122782 0.273705 0.000000 0.007379
3 O 1 X 0.000000 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 -0.733163 0.000000
5 O 1 Z 0.075565 -0.471691 0.000000 0.401644
6 O 1 S 0.195514 2.850773 0.000000 3.065685
7 O 1 X 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 -1.344757 0.000000
9 O 1 Z -0.527085 -0.834244 0.000000 0.494769
10 O 1 S 0.159139 0.406979 0.000000 -0.597124
11 O 1 X 0.000000 0.000000 0.000000 0.000000
12 O 1 Y 0.000000 0.000000 0.111564 0.000000
13 O 1 Z 0.021114 -0.187821 0.000000 -0.181342
14 O 1 XX -0.074755 -1.183732 0.000000 -1.208916
15 O 1 YY -0.847829 -0.031203 0.000000 -2.061619
16 O 1 ZZ 0.889019 -0.328679 0.000000 -1.757701
17 O 1 XY 0.000000 0.000000 0.000000 0.000000
18 O 1 XZ 0.000000 0.000000 0.000000 0.000000
19 O 1 YZ 0.000000 0.000000 1.494048 0.000000
20 H 2 S -0.043092 -0.729053 -1.256745 0.714042
21 H 2 S -0.145349 -0.871433 -0.394216 -0.045574
22 H 2 X 0.000000 0.000000 0.000000 0.000000
23 H 2 Y -0.442264 -0.771628 -0.801048 0.575607
24 H 2 Z 0.693832 -0.472341 -0.681478 0.416277
25 H 3 S -0.043092 -0.729053 1.256745 0.714042
26 H 3 S -0.145349 -0.871433 0.394216 -0.045574
27 H 3 X 0.000000 0.000000 0.000000 0.000000
28 H 3 Y 0.442264 0.771628 -0.801048 -0.575607
29 H 3 Z 0.693832 -0.472341 0.681478 0.416277
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.15 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.15 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.15%, TOTAL = 114.44%
-------------------------- ----------------------------------------------
RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.DUPUIS,C.DANIEL,A.MARQUEZ
-------------------------- ----------------------------------------------
NCORE= 1 NOCC= 5 NAOS= 29
MEMORY REQUIREMENTS FOR SEGMENTED MP2 TRANSFORMATION
MINIMUM= 26062 WORDS, USING 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 63907 WORDS, MAKING ONLY 1 INTEGRAL PASS
CHOOSING THE SEGMENTED MP2 TRANSFORMATION...
NUMBER OF MOS/PASS = 4
NUMBER OF PASSES = 1
MEMORY USED = 63907 WORDS.
PASS # 1 TOOK 0.01 SECONDS.
DONE WITH PARTIAL TRANSFORMATION (PQ|RS) TO (IA|JB)
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -76.0305685069
E(1)= 0.0
E(2)= -0.2024654597
E(MP2)= -76.2330339665
..... DONE WITH MP2 ENERGY .....
CPU TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 120.42%, TOTAL = 114.70%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -122.9195284555
TWO ELECTRON ENERGY = 37.7094029311
NUCLEAR REPULSION ENERGY = 9.1795570175
------------------
TOTAL ENERGY = -76.0305685069
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.7094029311
NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.6587286581
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1795570175
------------------
TOTAL POTENTIAL ENERGY = -151.7697687095
TOTAL KINETIC ENERGY = 75.7392002027
VIRIAL RATIO (V/T) = 2.0038469947
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -47.5007252486
BARE H ENERGY= -122.9195284555
ELECTRONIC ENERGY = -85.2101268520
KINETIC ENERGY= 75.7392002027
N-N REPULSION= 9.1795570175
TOTAL ENERGY= -76.0305698345
SIGMA PART(1+2)= -77.6912642504
(K,V1,2)= 71.2822177193 -180.1825118296 31.2090298599
PI PART(1+2)= -7.5188626016
(K,V1,2)= 4.4569824833 -18.4762168285 6.5003717436
SIGMA SKELETON, ERROR= -68.5117072329 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000182 1.694609 1.302111 1.757595 1.977737
2 -0.000091 0.152696 0.348945 0.121202 0.011132
3 -0.000091 0.152696 0.348945 0.121202 0.011132
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99529 1.97730
2 O 1 S 0.90638 0.68539
3 O 1 X 1.12928 1.08200
4 O 1 Y 0.80957 0.72154
5 O 1 Z 0.94372 0.87294
6 O 1 S 0.87751 0.42684
7 O 1 X 0.75844 0.71091
8 O 1 Y 0.47705 0.50873
9 O 1 Z 0.61372 0.61374
10 O 1 S 0.03764 0.09609
11 O 1 X 0.08801 0.14418
12 O 1 Y 0.00126 0.08688
13 O 1 Z 0.05335 0.12537
14 O 1 XX 0.00715 0.15784
15 O 1 YY 0.01204 0.17440
16 O 1 ZZ 0.00558 0.16156
17 O 1 XY 0.00000 0.00000
18 O 1 XZ 0.00200 0.00086
19 O 1 YZ 0.01423 0.02169
20 H 2 S 0.48517 0.43083
21 H 2 S 0.10566 0.17830
22 H 2 X 0.01113 0.03102
23 H 2 Y 0.01846 0.04200
24 H 2 Z 0.01346 0.03371
25 H 3 S 0.48517 0.43083
26 H 3 S 0.10566 0.17830
27 H 3 X 0.01113 0.03102
28 H 3 Y 0.01846 0.04200
29 H 3 Z 0.01346 0.03371
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 8.1395741
2 0.2963295 0.3622911
3 0.2963295 -0.0247371 0.3622911
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.732233 -0.732233 8.568267 -0.568267
2 H 0.633883 0.366117 0.715866 0.284134
3 H 0.633883 0.366117 0.715866 0.284134
-------------------------------
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 0.959 0.855 1 3 0.959 0.855
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.711 1.711 0.000
2 H 0.853 0.853 0.000
3 H 0.853 0.853 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.097888 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -2.299170 2.299170
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 113.85%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 113.63%
I/O STATISTICS:
DATA READ TOTAL = 3.529 MB, DATA WRITTEN TOTAL = 1.035 MB
197301 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 20:05:42 LT 28-JAN-2006
P.S. The job ran on 2040 MHz AMD Athlon64 (Venice) with PC3200 DDR memory.