Dear All:
I realized this is not the first time for posting a problem of this
type.
I was trying to run a MP2/G3MP2Large calculations, and encountered
this problem. Followed Dr. Kirk A Peterson's suggestion, I have
checked the input geometry (passed by running a HF/6-31G*
calculations) and the basis set (passed by running a MP2 calculation
on HCOCl). Below is the output on the molecule I am interested.
Thanks in advance for help!
Liming
-------------------
Liming Wang
School of Chemistry
University of Leeds
------------------------------------------Output File
----------------------------
Primary working directories: /tmp/lw2
Secondary working directories: /tmp/lw2
blaslib=acml
mxmblk=120 mxmbln=120 ncache= 43200 mindgm= 16 mindgv= 28
mindgc= 8 mindgl= 7 mindgr= 2 noblas=0 nroll=4 minvec=7
default implementation of scratch files=df
Including file
/usr/local/Chem-Apps/molpro/lib/molpro-Linux-x86_64-i8-2002.6/molproi.
rc
spherical
BASIS={
! Chlorine, G3MP2Large, 5D 7F
s,CL,0.105819000E+06,0.158720000E+05,0.361965000E+04,0.103080000E+04,0
.339908000E+03,0.124538000E+03
c,1.6,0.7423626904E-03,0.5747317926E-02,0.2964875962E-01,0.1178997985E
+00,0.3648531953E+00,0.5816967925E+00
s,CL,0.124538000E+03,0.495135000E+02,0.208056000E+02
c,1.3,0.1370443059E+00,0.6231380267E+00,0.2903279124E+00
S,CL,0.646480000E+01,0.252540000E+01,0.537800000E+00,0.193500000E+00
c,1.1,0.100000000E+01
c,2.2,0.100000000E+01
c,3.3,0.100000000E+01
c,4.4,0.100000000E+01
p,CL,0.589780000E+03,0.139850000E+03,0.447950000E+02,0.166120000E+02
c,1.4,0.7873331924E-02,0.6155459941E-01,0.2742513974E+00,0.7498993928E
+00
p,CL,0.659950000E+01,0.271410000E+01
c,1.2,0.6147640021E+00,0.4413416015E+00
p,CL,0.952800000E+00,0.358000000E+00,0.125000000E+00
c,1.1,0.100000000E+01
c,2.2,0.100000000E+01
c,3.3,0.100000000E+01
s,Cl,0.483000000E-01
c,1.1,0.100000000E+01
p,Cl,0.483000000E-01
c,1.1,0.100000000E+01
d,Cl,0.300000000E+01,0.750000000E+00,0.187500000E+00
c,1.1,0.100000000E+01
c,2.2,0.100000000E+01
c,3.3,0.100000000E+01
f,CL,0.140000000E+01,0.350000000E+00
c,1.1,0.100000000E+01
c,2.2,0.100000000E+01
! Carbon, G3MP2Large, 5D 7F
s,C
,0.456324000E+04,0.682024000E+03,0.154973000E+03,0.444553000E+02,0.130
290000E+02,0.182773000E+01
c,1.6,0.1966650249E-02,0.1523060193E-01,0.7612690966E-01,0.2608010331E
+00,0.6164620782E+00,0.2210060280E+00
s,C ,0.209642000E+02,0.480331000E+01,0.145933000E+01
c,1.3,0.1146600807E+00,0.9199996477E+00,-0.3030682134E-02
p,C ,0.209642000E+02,0.480331000E+01,0.145933000E+01
c,1.3,0.4024869267E-01,0.2375939567E+00,0.8158538515E+00
s,C ,0.483456000E+00,0.145585000E+00,0.438000000E-01
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
c,3.3,0.1000000000E+01
p,C ,0.483456000E+00,0.145585000E+00,0.438000000E-01
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
c,3.3,0.1000000000E+01
d,C ,0.125200000E+01,0.313000000E+00
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
f,C ,0.8000000000E+00
c,1.1,0.1000000000E+01
! Oxygen, G3MP2Large
s,O
,0.858850000E+04,0.129723000E+04,0.299296000E+03,0.873771000E+02,0.256
789000E+02,0.374004000E+01
c,1.6,0.1895150083E-02,0.1438590063E-01,0.7073200310E-01,0.2400010105E
+00,0.5947970261E+00,0.2808020123E+00
s,O ,0.4211750000E+02,0.9628370000E+01,0.2853320000E+01
c,1.3,0.1138890124E+00,0.9208111006E+00,-0.3274470358E-02
s,O ,0.9056610000E+00,0.2556110000E+00,0.8450000000E-01
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
c,3.3,0.1000000000E+01
p,O ,0.4211750000E+02,0.9628370000E+01,0.2853320000E+01
c,1.3,0.3651139738E-01,0.2371529830E+00,0.8197019412E+00
p,O ,0.9056610000E+00,0.2556110000E+00,0.8450000000E-01
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
c,3.3,0.1000000000E+01
d,O ,0.2584000000E+01,0.6460000000E+00
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
f,O ,0.1400000000E+01
c,1.1,0.1000000000E+01
! Hydrogen, G3MP2Large, 5D 7F
s,H ,0.338650000E+02,0.509479000E+01,0.115879000E+01
c,1.3,0.2549381454E-01,0.1903731086E+00,0.8521614860E+00
s,H ,0.325840000E+00,0.102741000E+00,0.360000000E-01
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
c,3.3,0.1000000000E+01
p,H ,0.150000000E+01,0.375000000E+00
c,1.1,0.1000000000E+01
c,2.2,0.1000000000E+01
}
geomtyp=xyz
geometry
21
149-TCDF
C 1.4910708965 1.0932605413 0.0
C 2.8027452945 0.6269460335 0.0
C 3.0993195811 -0.7348059826 0.0
C 2.0709920880 -1.6639152642 0.0
O -0.3171481976 -1.9989883697 0.0
C -2.7021592383 -1.6821989567 0.0
C -3.7269673367 -0.7472694109 0.0
C -3.4415041938 0.6187614405 0.0
C -2.1310989596 1.0882604135 0.0
C 0.7682333656 -1.1876216735 0.0
C 0.4163667377 0.1844962306 0.0
C -1.0521755118 0.1831432776 0.0
C -1.4120758389 -1.1851511372 0.0
Cl 1.3003316149 2.8244157900 0.0
H 3.6084150547 1.3498563581 0.0
H 4.1285224941 -1.0711833265 0.0
Cl 2.3848025113 -3.3732140410 0.0
H -2.8801978447 -2.7497891388 0.0
H -4.7606212336 -1.0738344894 0.0
H -4.2464063692 1.3425934355 0.0
Cl -1.9444875278 2.8212000774 0.0
end
hf
mp2
Variables initialized (306), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO
***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2002.6 linked 9 Feb 2005
16:49:54
**********************************************************************
************************************************************
LABEL *
Linux-2.4.21-27.0.2.ELsmp/columbus-lx19(x86_64) 64 bit version
DATE: 15-Apr-05 TIME: 15:48:51
**********************************************************************
************************************************************
Installed patches: acml altix_reshape amd64_ifc_i8_blas4a ampr
blas_mkl_ia32 cardiff_doc
cardiff_driver cidps_orthp ciexit cioccsym
citation compress
config_pathscale configure_xeon corlsi darwin_conf
defbas_update dft_orbital_hi
displace4 doc_module1 doc_module2 dplace
enest_dummy erel_variables
fujitsu_conf fujitsu-ssl2 ga_conflict2 hpux1131
ia64root_check lapack_init
largefiles lsint merge_orbdom mkl60 mkl61 modelopt
molden_orbital_normalization mpputil mxm_fujitsu
mxmsu natorb nec_parse
opteron2 opteron6 opteron_conf opteron_parse2
orbdom_format parse_i686_i4_compat
parse_ia64 parse_x86_64_i4 patcher_printf pathf90
pbs_nodelist pname_intsize
posinp project_dav prop_qm pseudo_libmol2
readop_multipole_nps rpm_key
scfocc scfocc2 sse2 sun_forte8 sx_updates
updui_trap_overflow
wrapper_makefile
**********************************************************************
************************************************************
SETTING GEOMTYP = XYZ
Variable memory set to 400000000 words, buffer space 230000 words
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
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 2.817715424 2.065962857 0.000000000
2 C 6.00 5.296420622 1.184756213 0.000000000
3 C 6.00 5.856864759 -1.388581962 0.000000000
4 C 6.00 3.913607571 -3.144343918 0.000000000
5 C 6.00 -5.106340538 -3.178895086 0.000000000
6 C 6.00 -7.042947035 -1.412134426 0.000000000
7 C 6.00 -6.503499915 1.169289575 0.000000000
8 C 6.00 -4.027193088 2.056513986 0.000000000
9 C 6.00 1.451750556 -2.244279541 0.000000000
10 C 6.00 0.786819045 0.348647322 0.000000000
11 C 6.00 -1.988323409 0.346090611 0.000000000
12 C 6.00 -2.668436411 -2.239610904 0.000000000
13 O 8.00 -0.599323191 -3.777540273 0.000000000
14 CL 17.00 2.457270446 5.337371921 0.000000000
15 CL 17.00 4.506623283 -6.374450238 0.000000000
16 CL 17.00 -3.674548616 5.331295105 0.000000000
17 H 1.00 6.818915706 2.550858641 0.000000000
18 H 1.00 7.801776252 -2.024242971 0.000000000
19 H 1.00 -5.442784719 -5.196347999 0.000000000
20 H 1.00 -8.996269667 -2.029252942 0.000000000
21 H 1.00 -8.024544474 2.537133707 0.000000000
Bond lengths in Bohr (Angstrom)
1--2 2.630685198 1-10 2.659645230 1-14 3.291206138 2--3
2.633660379 2-17 2.045538346
(1.392098756) (1.407423746) (1.741631410)
(1.393673154) (1.082452355)
3--4 2.618959439 3-18 2.046153863 4--9 2.621231741 4-15
3.284091119 5--6 2.621428609
(1.385893751) (1.082778072) (1.387096202)
(1.737866304) (1.387200380)
5-12 2.612590919 5-19 2.045314387 6--7 2.637186582 6-20
2.048488362 7--8 2.630449136
(1.382523675) (1.082333840) (1.395539141)
(1.084013436) (1.391973837)
7-21 2.045623162 8-11 2.661303757 8-16 3.293713634 9-10
2.676827157 9-13 2.560818617
(1.082497237) (1.408301401) (1.742958320)
(1.416516031) (1.355126951)
10-11 2.775143632 11-12 2.673650318 12-13 2.578072198
(1.468542873) (1.414834920) (1.364257153)
Bond angles
1--2--3 121.85736987 1--2-17 118.52819398 1-10--9
115.83466722 1-10-11 139.83509723
2--1-10 120.21145832 2--1-14 115.85836064 2--3--4
119.81176800 2--3-18 120.38561056
3--2-17 119.61443615 3--4--9 117.81910874 3--4-15
121.69519164 4--3-18 119.80262143
4--9-10 124.46562783 4--9-13 123.13779006 5--6--7
120.57071675 5--6-20 120.09285934
5-12-11 125.80747473 5-12-13 122.30648598 6--5-12
116.55504047 6--5-19 122.90620518
6--7--8 121.51525023 6--7-21 120.16100247 7--6-20
119.33642391 7--8-11 120.29459834
7--8-16 115.85806312 8--7-21 118.32374730 8-11-10
139.95366945 8-11-12 115.25691947
9--4-15 120.48569962 9-10-11 104.33023555 9-13-12
106.59773198 10--1-14 123.93018104
10--9-13 112.39658210 10-11-12 104.78941108 11--8-16
123.84733854 11-12-13 111.88603929
12--5-19 120.53875435
NUCLEAR CHARGE: 136
NUMBER OF PRIMITIVE AOS: 982
NUMBER OF SYMMETRY AOS: 890
NUMBER OF CONTRACTIONS: 654 ( 447A' + 207A" )
NUMBER OF CORE ORBITALS: 28 ( 25A' + 3A" )
NUMBER OF VALENCE ORBITALS: 69 ( 53A' + 16A" )
NUCLEAR REPULSION ENERGY 1354.55353104
Eigenvalues of metric
1 0.620E-08 0.716E-07 0.141E-06 0.251E-06 0.536E-06 0.765E-06
0.143E-05 0.257E-05
2 0.151E-03 0.101E-02 0.250E-02 0.620E-02 0.787E-02 0.933E-02
0.118E-01 0.152E-01
ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************
************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 14 6.05 600 500 700
960 900 950 970 1000 1100 1400
BASINP VAR GEOM
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210
1080
V H0 H01
AOSYM
PROGRAMS * TOTAL HF-SCF
CPU TIMES * 1.44 1.39
REAL TIME * 1.64 SEC
DISK USED * 7.33 MB
**********************************************************************
************************************************************