[molpro-user] Problem with Cs symmetry in Molpro2006
Sarah Wilsey
Sarah.Wilsey at imperial.ac.uk
Tue Nov 14 15:31:25 GMT 2006
Hi,
I have a Molpro job that works fine with Molpro2002 but crashes with
Molpro2006. It seems to be a problem with using Cs symmetry. I've
attached the input and the relevant section of the output below. Any
suggestions would be very welcome.
Many thanks,
Sarah Wilsey
benzene.inp
***,benzene, CASSCF(6,6)/cc-pVDZ S1(B2u) geometry optimisation
memory,200,m
gprint,orbitals,civector
GEOMETRY={X;
ang
C,, 0.0000000000, -1.3016140119, 1.0417270633
C,, -1.0586718185, -0.7586924045, 0.2010766970
C,, -1.1758519182, 0.6789070464, -0.0001678855
C,, 0.0000000000, 1.4357548182, 0.0000593981
C,, 1.1758519182, 0.6789070464, -0.0001678855
C,, 1.0586718185, -0.7586924045, 0.2010766970
H,, 0.0000000000, -2.3563078854, 1.2533590533
H,, -1.7234996762, -1.4183085575, -0.3309522435
H,, -2.1391661244, 1.1130296403, -0.1965264618
H,, 0.0000000000, 2.5068556296, -0.0758657272
H,, 2.1391661244, 1.1130296403, -0.1965264618
H,, 1.7234996762, -1.4183085575, -0.3309522435}
BASIS=VDZ
INT
{HF
wf,42,1,0}
{multi
occ,15,9
closed,11,7
wf,42,2,0
rotate,15.1,18.1,0}
{OPTG;coord,3n}
benzene.out
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-
J. Werner
*** Long output written to logfile /home/slw/MOLPRO/martial.log ***
Geometry optimization using default procedure for command MULTI
Geometry written to block 1 of record 701
Making model hessian for cartesian coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current
Next Gradient Hessian
E(MULTI000) / Hartree 0.00000000 -230.59081512 0.00000000
CX1 / BOHR 0.00000000 0.00000000
-0.00000025 0.00000000 0.00000000
CY1 / BOHR 0.00000000 -2.45969383
-2.46240051 -0.00387553 0.00000000
CZ1 / BOHR 0.00000000 1.96857870
1.96990146 -0.00057752 0.00000000
CX2 / BOHR 0.00000000 -2.00059965
-2.00101534 -0.00286957 0.00000000
CY2 / BOHR 0.00000000 -1.43372075
-1.43426082 -0.00321809 0.00000000
CZ2 / BOHR 0.00000000 0.37997986
0.37872427 -0.00183510 0.00000000
CX3 / BOHR 0.00000000 -2.22203793
-2.22362314 -0.00315569 0.01925614
CY3 / BOHR 0.00000000 1.28294829
1.28434948 0.00229254 0.02106104
CZ3 / BOHR 0.00000000 -0.00031726
-0.00075822 -0.00077628 0.02756713
CX4 / BOHR 0.00000000 0.00000000
-0.00000004 0.00000000 0.03619310
CY4 / BOHR 0.00000000 2.71318319
2.71737494 0.00262949 0.06741864
CZ4 / BOHR 0.00000000 0.00011225
0.00246262 -0.00063595 0.06947169
CX5 / BOHR 0.00000000 2.22203793
2.22362321 0.00315569 0.08291766
CY5 / BOHR 0.00000000 1.28294829
1.28434952 0.00229254 0.09827625
CZ5 / BOHR 0.00000000 -0.00031726
-0.00075827 -0.00077628 0.09882588
CX6 / BOHR 0.00000000 2.00059965
2.00101531 0.00286957 0.11094650
CY6 / BOHR 0.00000000 -1.43372075
-1.43426079 -0.00321809 0.11387359
CZ6 / BOHR 0.00000000 0.37997986
0.37872511 -0.00183510 0.13821049
HX7 / BOHR 0.00000000 0.00000000
0.00000018 0.00000000 0.13897006
HY7 / BOHR 0.00000000 -4.45277625
-4.46573242 0.00550851 0.17171292
HZ7 / BOHR 0.00000000 2.36850518
2.37533578 -0.00131580 0.19203741
HX8 / BOHR 0.00000000 -3.25694213
-3.26934565 0.00367218 0.21043735
HY8 / BOHR 0.00000000 -2.68021454
-2.68762990 0.00355180 0.26683662
HZ8 / BOHR 0.00000000 -0.62540906
-0.62618009 0.00264625 0.38568189
HX9 / BOHR 0.00000000 -4.04243782
-4.05374595 0.00487188 0.40678910
HY9 / BOHR 0.00000000 2.10332104
2.10859450 -0.00220636 0.62333277
HZ9 / BOHR 0.00000000 -0.37138116
-0.37403875 0.00102359 0.66715927
HX10 / BOHR 0.00000000 0.00000000
-0.00000009 0.00000000 0.91097450
HY10 / BOHR 0.00000000 4.73727023
4.75130298 -0.00510227 0.97079972
HZ10 / BOHR 0.00000000 -0.14336544
-0.14361940 0.00041236 1.35093040
HX11 / BOHR 0.00000000 4.04243782
4.05374608 -0.00487188 1.45479651
HY11 / BOHR 0.00000000 2.10332104
2.10859443 -0.00220636 1.50827650
HZ11 / BOHR 0.00000000 -0.37138116
-0.37404004 0.00102359 1.68734072
HX12 / BOHR 0.00000000 3.25694213
3.26934569 -0.00367218 1.70331469
HY12 / BOHR 0.00000000 -2.68021454
-2.68763000 0.00355180 1.98240367
HZ12 / BOHR 0.00000000 -0.62540906
-0.62617901 0.00264625 2.01872937
Convergence: 0.00000000 (line search)
0.03466201 0.01679308 (total)
Attempt to include non-existent symmetry X
Because of noorient option, program will
not align to your requested symmetry elements
Try again with different symmetry request
This error can also happen in geometry optimizations that specify
symmetry-breaking internal coordinates in terms of active variables
User-specified symmetry elements: X
Symmetry elements:
? Error
? Symmetry error
? The problem occurs in zmatrix.f:zmat_evaluate
GA ERROR fehler on processor 0
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