<= div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">Daniel--

<= div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">A few questio= ns, that may be useful to others even if not to me :-)

First regarding the MM method= s. The error message given is pretty generic. Does the calculat= ion produce any intermediate geometries, or does it crash on the first geom= etric-optimization step? If there are intermediate geometries,does th= e energy decrease from step to step, or is there a sudden increase in energ= y? Do you even have an atom type and parameters for tungsten? W= hich MM force field are you using?

[I would have advised opt=3Dcalcall a= s a last resort, but given the size of your molecule (which is surely even = bigger than the formula you actually wrote implies: how many carbon atoms a= gain? :-) I might have second thoughts on that. Hopefully someone has= a better idea.]

About the semiemprical method (PM6). &nb= sp;It appears from the error message that you are not getting a decent wave= function. Are you using guess=3Dread to get the wavefunction from the= checkpoint file in which you were able to optimize with opt=3Dloose? = ;(Or does guess=3Dread even work with semiempirical methods?) Are you= sure everything (especially the tungsten moieties) are in the correct elec= tronic state?

Hope this helps,

--David Shobe

On Saturday, May 14, 201= 6 9:10 AM, Daniel Morales Salazar danielmoralessalazar91]_[gmail.com <ow= ner-chemistry]-[ccl.net> wrote:

<= br clear=3D"none">Sent to CCL by: "Daniel Morales Salazar" [danielmor= alessalazar91*|*gmail.com]
Hello,

I am trying to optimize a molecule with the chemical formula= CH52O18P4S4W2, which contains thiophenes-phospholes, phenyl groups, and tungsten pentacarbonyl substituents.
It is a large and especially bulky molecule. I have tried u= sing MM and
Semi-empirical methods (PM6) unsuccessfully.= The only converged trial so
far was one with the "loose= " keyword using PM6, which crashed in the
following calc= ulation with stricter parameters when I did not use the
= keyword. I have tried the keywords calcfc, qc, cartesian, etc.

Any advice for these types of cases?

Semi-empirical jobs crash with the message:

"Symmetry turned off by external request. DSYEV returned Info=3D = 2 IAlg=3D 2 N=3D 3 NDim=3D 3 NE2=3D = ;
2.
Diagonaliz= ation in DiagDN failed."

MM methods cr= ash with the message:

" Error terminat= ion request processed by link 9999."

I= have the feeling that the initial geometries are not so bad even! Thank you very much for your help.

Sincerely,

Daniel Morales Sa= lazar

-=3D This is automatically added to each message by the mailing scrip= t =3D-
To recover the email address of the author of the = message, please change
the strange characters on the top = line to the ]-[ sign. You can also
look up the X-Original-F= rom: line in the mail header.

E-mail t= o subscribers: CHEMISTRY]-[c= cl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST]-[ccl.net or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_message

&n= bsp; http://www.ccl.net/chemistry/su= b_unsub.shtml

Before posting, chec= k wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Co= nferences: http://server.ccl.= net/chemistry/announcements/conferences/

Search Messages: http://www.cc= l.net/chemistry/searchccl/index.shtml

http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

------=_Part_2073303_152685841.1463258551881-- From owner-chemistry@ccl.net Mon May 16 09:21:00 2016 From: "Ayyaz Mahmood Ayyazcmc[-]gmail.com" To: CCL Subject: CCL: Error in Orca calculations "An error has occurred in the MDCI module" Message-Id: <-52205-160516091806-28869-XXYpgHY34NAHAtitNRpfkA{=}server.ccl.net> X-Original-From: "Ayyaz Mahmood" Date: Mon, 16 May 2016 09:18:05 -0400 Sent to CCL by: "Ayyaz Mahmood" [Ayyazcmc.:.gmail.com] Hi Guys, I am running single point CCSD(T) calculations with aug-cc-pVQZ basis but I get the following error "An error has occurred in the MDCI module". Does anyone happened to resolve this. I would appreciate any help. Best The input file is # calculations for CCSD(T) methods on MP2/TZ geometries ! CCSD(T) aug-cc-pVTZ TightSCF NoMOPrint printbasis %maxcore 100000 *xyz -1 1 C -0.21219200 -0.31692600 0.00000900 H -0.70903600 0.64657000 -0.00000300 H -0.45251800 -0.87534500 -0.89395000 H -0.45251300 -0.87532000 0.89398500 I 1.89439200 0.05184000 -0.00000100 C -3.41210900 1.27930300 -0.00000900 H -3.56727900 1.74502700 -0.95626100 H -3.56727800 1.74504100 0.95623500 N -3.14333600 -0.03837200 0.00000000 O -2.99406300 -0.66494000 1.10554500 O -2.99406400 -0.66495500 -1.10553600 * %basis NewGTO I S 9 1 5.546500E+03 1.560000E-04 2 8.382140E+02 9.860000E-04 3 1.821870E+02 2.792000E-03 4 3.121230E+01 -4.325100E-02 5 1.953140E+01 2.341340E-01 6 8.240990E+00 -7.509430E-01 7 2.194550E+00 8.829680E-01 8 1.109110E+00 4.620610E-01 9 8.106100E-02 1.102000E-03 S 9 1 5.546500E+03 -7.300000E-05 2 8.382140E+02 -5.080000E-04 3 1.821870E+02 -1.158000E-03 4 3.121230E+01 1.219300E-02 5 1.953140E+01 -8.785400E-02 6 8.240990E+00 3.382000E-01 7 2.194550E+00 -5.765500E-01 8 1.109110E+00 -4.092980E-01 9 8.106100E-02 1.432310E-01 S 1 1 3.746410E-01 1.0000000 S 1 1 1.770800E-01 1.0000000 S 1 1 1.001000E-01 1.0000000 S 1 1 4.120000E-02 1.0000000 P 9 1 1.889880E+02 5.850000E-04 2 2.128680E+01 3.692300E-02 3 1.003960E+01 -2.353240E-01 4 3.451800E+00 3.414830E-01 5 1.974560E+00 5.347880E-01 6 1.024200E+00 2.651410E-01 7 4.494370E-01 2.578700E-02 8 1.866480E-01 5.220000E-04 9 7.348100E-02 6.060000E-04 P 9 1 1.889880E+02 -2.560000E-04 2 2.128680E+01 -1.168200E-02 3 1.003960E+01 8.319200E-02 4 3.451800E+00 -1.569700E-01 5 1.974560E+00 -2.245180E-01 6 1.024200E+00 -1.144510E-01 7 4.494370E-01 3.753560E-01 8 1.866480E-01 5.751360E-01 9 7.348100E-02 2.459170E-01 P 1 1 5.981000E-01 1.0000000 P 1 1 9.618000E-02 1.0000000 P 1 1 3.590000E-02 1.0000000 D 7 1 1.326620E+02 5.720000E-04 2 3.760540E+01 4.402000E-03 3 1.038910E+01 -4.092200E-02 4 6.490170E+00 9.966100E-02 5 3.454510E+00 3.226630E-01 6 1.844130E+00 4.003430E-01 7 9.624780E-01 2.683060E-01 D 1 1 4.728530E-01 1.0000000 D 1 1 1.932000E-01 1.0000000 D 1 1 7.820000E-02 1.0000000 F 1 1 4.064000E-01 1.0000000 F 1 1 1.848000E-01 1.0000000 end NewECP I N_core 28 lmax g s 3 1 40.03337600 49.98964900 2 2 17.30057600 281.00655600 2 3 8.85172000 61.41673900 2 p 4 1 15.72014100 67.41623900 2 2 15.20822200 134.80769600 2 3 8.29418600 14.56654800 2 4 7.75394900 28.96842200 2 d 4 1 13.81775100 35.53875600 2 2 13.58780500 53.33975900 2 3 6.94763000 9.71646600 2 4 6.96009900 14.97750000 2 f 4 1 18.52295000 -20.17661800 2 2 18.25103500 -26.08807700 2 3 7.55790100 -0.22043400 2 4 7.59740400 -0.22164600 2 g 1 1 1.00000000 0.00000000 2 end end From owner-chemistry@ccl.net Mon May 16 12:36:01 2016 From: "Jim Kress jimkress35]*[gmail.com" To: CCL Subject: CCL: Error in Orca calculations "An error has occurred in the MDCI module" Message-Id: <-52206-160516123206-28440-HJYa5pDBDK7hI7zDaoB8aA=server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 16 May 2016 12:31:56 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35()gmail.com] Did you try the Orca forum? https://orcaforum.cec.mpg.de/ Jim Kress -----Original Message----- > From: owner-chemistry+jimkress35==gmail.com a ccl.net [mailto:owner-chemistry+jimkress35==gmail.com a ccl.net] On Behalf Of Ayyaz Mahmood Ayyazcmc[-]gmail.com Sent: Monday, May 16, 2016 9:18 AM To: Kress, Jim Subject: CCL: Error in Orca calculations "An error has occurred in the MDCI module" Sent to CCL by: "Ayyaz Mahmood" [Ayyazcmc.:.gmail.com] Hi Guys, I am running single point CCSD(T) calculations with aug-cc-pVQZ basis but I get the following error "An error has occurred in the MDCI module". Does anyone happened to resolve this. I would appreciate any help. Best The input file is # calculations for CCSD(T) methods on MP2/TZ geometries ! CCSD(T) aug-cc-pVTZ TightSCF NoMOPrint printbasis %maxcore 100000 *xyz -1 1 C -0.21219200 -0.31692600 0.00000900 H -0.70903600 0.64657000 -0.00000300 H -0.45251800 -0.87534500 -0.89395000 H -0.45251300 -0.87532000 0.89398500 I 1.89439200 0.05184000 -0.00000100 C -3.41210900 1.27930300 -0.00000900 H -3.56727900 1.74502700 -0.95626100 H -3.56727800 1.74504100 0.95623500 N -3.14333600 -0.03837200 0.00000000 O -2.99406300 -0.66494000 1.10554500 O -2.99406400 -0.66495500 -1.10553600 * %basis NewGTO I S 9 1 5.546500E+03 1.560000E-04 2 8.382140E+02 9.860000E-04 3 1.821870E+02 2.792000E-03 4 3.121230E+01 -4.325100E-02 5 1.953140E+01 2.341340E-01 6 8.240990E+00 -7.509430E-01 7 2.194550E+00 8.829680E-01 8 1.109110E+00 4.620610E-01 9 8.106100E-02 1.102000E-03 S 9 1 5.546500E+03 -7.300000E-05 2 8.382140E+02 -5.080000E-04 3 1.821870E+02 -1.158000E-03 4 3.121230E+01 1.219300E-02 5 1.953140E+01 -8.785400E-02 6 8.240990E+00 3.382000E-01 7 2.194550E+00 -5.765500E-01 8 1.109110E+00 -4.092980E-01 9 8.106100E-02 1.432310E-01 S 1 1 3.746410E-01 1.0000000 S 1 1 1.770800E-01 1.0000000 S 1 1 1.001000E-01 1.0000000 S 1 1 4.120000E-02 1.0000000 P 9 1 1.889880E+02 5.850000E-04 2 2.128680E+01 3.692300E-02 3 1.003960E+01 -2.353240E-01 4 3.451800E+00 3.414830E-01 5 1.974560E+00 5.347880E-01 6 1.024200E+00 2.651410E-01 7 4.494370E-01 2.578700E-02 8 1.866480E-01 5.220000E-04 9 7.348100E-02 6.060000E-04 P 9 1 1.889880E+02 -2.560000E-04 2 2.128680E+01 -1.168200E-02 3 1.003960E+01 8.319200E-02 4 3.451800E+00 -1.569700E-01 5 1.974560E+00 -2.245180E-01 6 1.024200E+00 -1.144510E-01 7 4.494370E-01 3.753560E-01 8 1.866480E-01 5.751360E-01 9 7.348100E-02 2.459170E-01 P 1 1 5.981000E-01 1.0000000 P 1 1 9.618000E-02 1.0000000 P 1 1 3.590000E-02 1.0000000 D 7 1 1.326620E+02 5.720000E-04 2 3.760540E+01 4.402000E-03 3 1.038910E+01 -4.092200E-02 4 6.490170E+00 9.966100E-02 5 3.454510E+00 3.226630E-01 6 1.844130E+00 4.003430E-01 7 9.624780E-01 2.683060E-01 D 1 1 4.728530E-01 1.0000000 D 1 1 1.932000E-01 1.0000000 D 1 1 7.820000E-02 1.0000000 F 1 1 4.064000E-01 1.0000000 F 1 1 1.848000E-01 1.0000000 end NewECP I N_core 28 lmax g s 3 1 40.03337600 49.98964900 2 2 17.30057600 281.00655600 2 3 8.85172000 61.41673900 2 p 4 1 15.72014100 67.41623900 2 2 15.20822200 134.80769600 2 3 8.29418600 14.56654800 2 4 7.75394900 28.96842200 2 d 4 1 13.81775100 35.53875600 2 2 13.58780500 53.33975900 2 3 6.94763000 9.71646600 2 4 6.96009900 14.97750000 2 f 4 1 18.52295000 -20.17661800 2 2 18.25103500 -26.08807700 2 3 7.55790100 -0.22043400 2 4 7.59740400 -0.22164600 2 g 1 1 1.00000000 0.00000000 2 end endhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon May 16 14:13:01 2016 From: "Carsten Detering detering . biosolveit.de" To: CCL Subject: CCL: BioSolveIT's Summer 2016 Challenge: Submit Proposal Now! Message-Id: <-52207-160516135616-13659-CBtLwQUZYgDmNF2RU8WUrA++server.ccl.net> X-Original-From: "Carsten Detering" Date: Mon, 16 May 2016 13:56:16 -0400 Sent to CCL by: "Carsten Detering" [detering|biosolveit.de] Time is running out! Only a few days left until BioSolveIT's Summer Challenges deadline to submit a project proposal (May 24th). If you work in an academic or non-profit environment, submit your proposal now to get the chance to win a EUR 1,000 travel grant to a high impact conference, if your abstract is accepted. http://www.biosolveit.de/challenge/ If you would like to propel your project with a variety of software ranging from hit finding over SBDD, SBDD and lead optimization, you could benefit of BioSolveITs Scientific Challenge: 3 contestants from the Winter Challenge are currently battling over first place, and 5 contestants from the Spring Challenge have almost wrapped up their first phase. We would like to see your proposal, too! Good luck!