CCL:G: symmetry constrained optimizations in Gaussian; IOp(2/16=2)
- From: "Jonathan Stevens"
<stevenje**udmercy.edu>
- Subject: CCL:G: symmetry constrained optimizations in Gaussian;
IOp(2/16=2)
- Date: Mon, 12 Jun 2023 10:56:39 -0400
Sent to CCL by: "Jonathan Stevens" [stevenje~!~udmercy.edu]
Hi,
I am attempting an M062X geomerty optimization of CH3SH using M062X in
Gaussian 16. I am trying to use Iop(2/16=2) to constrain the symmetry to the
Cs point group.
My input structure is symmetrical (cs point group)
My control line is
#N M062X/6-311+G(d,p) IOp(2/16=2) opt(z-matrix,calcfc) freq
After initialization, this produces a very long error message.
I have pasted the beginning below.
Can anyone explain the error/issue?
[pasted stuff below]
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 2.00D-06.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 4.00D-06.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 8.00D-06.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 1.60D-05.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 3.20D-05.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 6.40D-05.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 1.28D-04.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 2.56D-04.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 5.12D-04.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 1.02D-03.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 2.05D-03.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 4.10D-03.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 8.19D-03.
Error in orthogonal basis= 8.41D-01 with 76 functions, increasing
threshold to 1.64D-02.
Error in orthogonal basis= 8.41D-01 with 75 functions, increasing
threshold to 3.28D-02.
Error in orthogonal basis= 8.41D-01 with 74 functions, increasing
threshold to 6.55D-02.
Error in orthogonal basis= 8.41D-01 with 70 functions, increasing
threshold to 1.31D-01.
Error in orthogonal basis= 8.41D-01 with 65 functions, increasing
threshold to 2.62D-01.
Error in orthogonal basis= 8.41D-01 with 57 functions, increasing
threshold to 5.24D-01.
Error in orthogonal basis= 8.41D-01 with 42 functions, increasing
threshold to 1.05D+00.
Error in orthogonal basis= 8.41D-01 with 24 functions, increasing
threshold to 2.10D+00.
Error in orthogonal basis= 8.41D-01 with 10 functions, increasing
threshold to 4.19D+00.
Error in orthogonal basis= 8.41D-01 with 4 functions, increasing
threshold to 8.39D+00.
Error in orthogonal basis= 8.41D-01 with 2 functions, increasing
threshold to 1.68D+01.
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)= -685 Len= 0 IPos= 0 Q=
184545936
dumping /fiocom/, unit = 1 NFiles = 84 SizExt = 524288 WInBlk =
512
defal = F LstWrd = 873984 FType=2 FMxFil=10000
Number 0 0 0 0
0 0
Base 311041 338471 432213 309773
146943 267652
End 312137 344247 537363 310752
146944 267653
End1 312137 344247 537363 310752
146944 267653