[molpro-user] {SPAM}? problem for extend basis set
譚景誠
b92203064 at ntu.edu.tw
Mon Mar 3 07:02:50 GMT 2008
Dear sir
I am running the C3-Xe by using an extended basis set, from <http://gnode2.
pnl.gov/bse/portal> http://gnode2.pnl.gov/bse/portal (basis set exchange),
the basis for C(carbon) is cc-pvqz, and for the Xe(Xenon) is SDB-cc-pvqz,
but there is no convergence at the HF-SCF level. But, using the same
geometry and same basis set (the basis set is acquired above the website),
it was converged with Gaussian 03. I don’t understand the different. Would
you lease give me some help in this matter?
I also tried to switch off the interpolation type—DIIS, but it failed and
the interpolation type—DIIS still appeared in the output file. So would you
give me some suggestion for this input setting?
Please see my attached files.
Thanks
By Tham
***,a321=180.00
memory,300,m
basis={
!
! CARBON (12s,6p,3d,2f,1g)->[5s,4p,3d,2f,1g]
s, C , 33980., 5089., 1157., 326.6, 106.1, 38.11, 14.75, 6.035, 2.530,
0.7355, 0.2905, 0.1111
c, 1.9, 0.000091, 0.000704, 0.003693, 0.015360, 0.052929, 0.147043,
0.305631, 0.399345, 0.217051
c, 1.9, -0.000019, -0.000151, -0.000785, -0.003324, -0.011512, -0.034160,
-0.077173, -0.141493, -0.118019
c, 10.10, 1.000000
c, 11.11, 1.000000
c, 12.12, 1.000000
p, C , 34.51, 7.915, 2.368, 0.8132, 0.2890, 0.1007
c, 1.3, 0.005378, 0.036132, 0.142493
c, 4.4, 1.000000
c, 5.5, 1.000000
c, 6.6, 1.000000
d, C , 1.848, 0.649, 0.228
c, 1.1, 1.000000
c, 2.2, 1.000000
c, 3.3, 1.000000
f, C , 1.419, 0.485
c, 1.1, 1.000000
c, 2.2, 1.000000
g, C , 1.011
c, 1.1, 1.000000
! XENON (14s,10p,3d,2f,1g)->[4s,4p,3d,2f,1g]
s, XE , 226.248213, 127.723988, 72.104070, 40.704938, 22.979174, 12.972441,
7.323337, 4.134246, 2.333908, 1.317562, 0.085659, 0.363286, 0.661053,
0.180275
c, 1.11, -0.000023, 0.000171, -0.000603, 0.001832, -0.005831, 0.024318, -0.
119902, 0.388907, -0.358742, -0.451079, 0.106924
c, 12.12, 1.0
c, 13.13, 1.0
c, 14.14, 1.0
p, XE , 10.586678, 6.462463, 3.944904, 2.408102, 1.469986, 0.897329,
0.054760, 0.232512, 0.459093, 0.114858
c, 1.7, 0.001377, -0.015159, 0.078922, -0.104928, -0.151375, 0.039347,
0.061117
c, 8.8, 1.0
c, 9.9, 1.0
c, 10.10, 1.0
d, XE , 1.296894, 0.531846, 0.218106
c, 1.1, 1.000000
c, 2.2, 1.0
c, 3.3, 1.0
f, XE , 0.801144, 0.325564
c, 1.1, 1.000000
c, 2.2, 1.0
g, XE , 0.545000
c, 1.1, 1.000000
}
r21=1.29806250 Ang,
r41=4.0 Ang,
geometry={c1;
c2,c1,r21;
c3,c1,r21,c2,179.99;
Xe,c1,r41,c2,90,c3,180}
int
hf
option,maxit=1000,iptyp=none
---
Variables initialized (517), CPU time= 0.01 sec
Commands initialized (293), CPU time= 0.00 sec, 434 directives.
Default parameters read. Elapsed time= 0.02 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants
Limited, 2004
Version 2006.1 linked 19 Apr 2007 09:00:
18
****************************************************************************
******************************************************
LABEL * a321=180.00
Linux-2.6.18.8-0.9-default/quick_hsu(x86_64) 64 bit mpp version
(ifort9.1/mkl_em64t) DATE: 27-Feb-08 TIME: 02:49:46
****************************************************************************
******************************************************
Patch level: 82
****************************************************************************
******************************************************
Variable memory set to 300000000 words, buffer space 230000 words
SETTING R21 = 1.29806250 ANG
SETTING R41 = 4.00000000 ANG
Using spherical harmonics
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Symmetry elements: Y
Rotational constants: 1.1171319 1.0253882 12.4858148 GHz
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C1 6.00 0.000050846 0.000000000 5.931063619
2 C2 6.00 2.453033287 0.000000000 5.931042589
3 C3 6.00 -2.452931554 0.000000000 5.931512775
4 XE 54.00 -0.000013959 0.000000000 -1.627840335
Bond lengths in Bohr (Angstrom)
1-2 2.452982441 1-3 2.452982441
(1.298062500) (1.298062500)
Bond angles
2-1-3 179.99000000
NUCLEAR CHARGE: 72
NUMBER OF PRIMITIVE AOS: 346
NUMBER OF SYMMETRY AOS: 286
NUMBER OF CONTRACTIONS: 219 ( 139A' + 80A" )
NUMBER OF CORE ORBITALS: 26 ( 19A' + 7A" )
NUMBER OF VALENCE ORBITALS: 15 ( 11A' + 4A" )
NUCLEAR REPULSION ENERGY 161.09192654
Eigenvalues of metric
1 0.873E-04 0.919E-04 0.272E-03 0.715E-03 0.230E-02 0.261E-02
0.270E-02 0.273E-02
2 0.269E-02 0.275E-02 0.159E-01 0.180E-01 0.270E-01 0.648E-01
0.695E-01 0.746E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
420.741 MB (compressed) written to integral file ( 30.8%)
Node minimum: 420.741 MB, node maximum: 420.741 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 147167335. BUFFER LENGTH:
32768
NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15999111 RECORD LENGTH:
524288
Memory used in sort: 16.56 MW
SORT1 READ 170751755. AND WROTE 107716702. INTEGRALS IN 313 RECORDS. CPU
TIME: 3.78 SEC, REAL TIME: 5.92 SEC
SORT2 READ 107716702. AND WROTE 147167335. INTEGRALS IN 1605 RECORDS. CPU
TIME: 4.84 SEC, REAL TIME: 6.93 SEC
Node minimum: 147167335. Node maximum: 147167335. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
****************************************************************************
******************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 371.66 500 610 700 900
950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600
129 960 1650 1300 1700
H0 H01 AOSYM SMH
P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 35.06 35.00
REAL TIME * 44.29 SEC
DISK USED * 2.06 GB
****************************************************************************
******************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 36+ 36-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.44E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 1000
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 26 10
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -1417.55963140 2259.351567
0.000486 0.000000 86.552265 0
2 0.000D+00 0.534D-01 -984.77711450 1747.022959
-0.000446 0.000000 ********** 1
3 0.409D+01 0.221D+00 -1322.71972420 1772.892032
-0.001130 0.000000 ********** 2
4 0.222D+00 0.114D+00 -1383.55920798 1818.220749
-0.000968 0.000000 ********** 3
5 0.860D-01 0.791D-01 -1452.51148212 1980.941711
0.000474 0.000000 -30.912595 4
?TOTAL ENERGY UNREASONABLE, ETOT = -0.14525D+04, ENEST =
-0.54821D+04
GA ERROR fehler on processor 0
tmp =
/u/kstham/pdir//app/molpro2006.1p82-mpi/aux/molprop_2006_1_i8_x86_64_tcgmsg.
exe.p
Creating: host=quick_hsu, user=kstham,
file=/app/molpro2006.1p82-mpi/aux/molprop_2006_1_i8_x86_64_tcgmsg.exe,
port=41392
1: interrupt(1)
WaitAll: No children or error in wait?
Command exited with non-zero status 1
43.49user 10.54system 0:54.90elapsed 98%CPU (0avgtext+0avgdata 0maxresident)
k
0inputs+0outputs (0major+42863minor)pagefaults 0swaps
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