From owner-chemistry@ccl.net Tue Jun 13 03:33:00 2023 From: "Massimo Ottonelli Massimo.Ottonelli _ unige.it" To: CCL Subject: CCL:G: symmetry constrained optimizations in Gaussian; IOp(2/16=2) Message-Id: <-54939-230613033209-19991-7GoDmOrWckEdfmMghFbo4Q[a]server.ccl.net> X-Original-From: Massimo Ottonelli Content-Disposition: inline Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Date: Tue, 13 Jun 2023 09:31:45 +0200 MIME-Version: 1.0 Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli:-:unige.it] Correspond to a check of the linear dependence in the basis set, maybe you could bypass this step by IOp(3/32=2) or try a different algorithm (IOP(3/32=4) Regards "Jonathan Stevens stevenje[]udmercy.edu" ha scritto: > 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> > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&e=ed7a584b&h=cc20a196&f=y&p=y> > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&e=ed7a584b&h=cc20a196&f=y&p=y> > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsub_unsub.shtml&e=ed7a584b&h=86495bed&f=y&p=y > > Before posting, check wait time at: > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net&e=ed7a584b&h=71dcf153&f=y&p=y > > Job: > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fjobs&e=ed7a584b&h=53c85bc1&f=y&p=y > Conferences: > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fserver.ccl.net%2Fchemistry%2Fannouncements%2Fconferences%2F&e=ed7a584b&h=8617d4f7&f=y&p=y > > Search Messages: > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsearchccl%2Findex.shtml&e=ed7a584b&h=a35d4b0e&f=y&p=y> > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fspammers.txt&e=ed7a584b&h=5a8ef3f7&f=y&p=y > > RTFI: > https://urlsand.esvalabs.com/?u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Faboutccl%2Finstructions%2F&e=ed7a584b&h=47e5b8d6&f=y&p=y -- ====================================================== Dr. Massimo Ottonelli, PhD in Chimica Teorica Address: Universita' degli studi di Genova via Dodecaneso, 31 I-16146 Genova Dipartimento di Chimica e Chimica Industriale Laboratorio di Chimica Teorica e Quantistica E-mail:massimo.ottonelli^unige.it Tel: +39-010-3536105 ======================================================