From owner-chemistry@ccl.net Wed Nov 11 03:41:00 2020 From: "Norrby, Per-Ola Per-Ola.Norrby#astrazeneca.com" To: CCL Subject: CCL:G: Question: "Low-spin" AFM complex in Gaussian Message-Id: <-54211-201111015759-15585-ZS5iFFxIMXcmmgPESVy0tg ~~ server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_HE1PR0401MB2252575DE51ADAB01C0A6DF4CAE80HE1PR0401MB2252_" Date: Wed, 11 Nov 2020 06:57:41 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby],[astrazeneca.com] --_000_HE1PR0401MB2252575DE51ADAB01C0A6DF4CAE80HE1PR0401MB2252_ Content-Type: text/plain; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable Dear Lenka, This is very tricky. I've looked at many similar situations, my guess is th= at the major problem lies in the unrestricted approximation. This is really= a multi-determinant problem which has no "correct" solution in DFT in Gaus= sian. You can enforce the spin using restricted open shell instead of unres= tricted. The major problem is that low-spin solutions are inherently multid= eterminant, so the RO single-determinant solution becomes a really bad appr= oximation. The unrestricted solution at least allows two determinants, so i= t gets better energies (at the cost of an unphysical spin). The best soluti= on would be if you can include more determinants, but I don't think that's = possible using DFT in Gaussian (experts, feel free to correct me). My worka= round has been to converge an RO wavefunction, and using that as the starti= ng guess for the U calculation. However, if your functional has a strong pr= eference for high spin, this will not help. As Kathrin Hopmann said in anot= her answer, you can switch to a functional that is better at low spin. Find= ing the best functional could be a project in itself ... But unmodified B3L= YP is almost certainly not the best for a low-spin case. BTW, in strongly asymmetric ligand fields, you could also achieve a fully r= estricted wavefunction (S =3D 0) where all electrons are paired. Probably n= ot physically relevant in your case, but it's hard to know without looking = at the exact structures. Best regards, Per-Ola > From: owner-chemistry+per-ola.norrby=3D=3Dastrazeneca.com|ccl.net On Behalf Of Lenka Kub= ickova kubickol%x%fzu.cz Sent: den 10 november 2020 11:15 To: Norrby, Per-Ola Subject: CCL:G: Question: "Low-spin" AFM complex in Gaussian Sent to CCL by: "Lenka Kubickova" [kubickol*o*fzu.cz] Dear colleagues, I would like to ask you for help. I have been trying to calculate the energy of a binuclear Cr(II) organometallic complex, where the Cr(II) atoms are connected via hydride bridges, to determine the spin state and exchange coupling constant. In these complexes, Cr(II) can exist either in a "high-spin" state with 4 unpaired d-electrons (S =3D 2), or in a "low-spin" state with 2 paired and 2 unpaired electrons (S =3D 1). I have calculated the energies of the former for ferromagnetic (multiplicity M =3D 9) and antiferromagnetic (M = =3D 1) coupling of Cr spins, even the ferromagnetic coupling of the latter (M =3D 5). However, every time I try running a calculation for the antiferromagnetic coupling of the Cr(II) with spins S =3D 1, the calculation converges to the antiferromagnetic high-spin solution with Cr spins S =3D 2. Please, do you have any idea how to persuade Gaussian to stick to the "low-spin" solution? I use unrestricted broken-symmetry DFT in Gaussian 16 and basically follow the instructions in https://gaussian.com/afc/ - start from experimental geometry (or optimized from the ferromagnetic case), divide the molecule into 4 fragments (2x(Cr+ligands), 2x(H- bridge)), create a guess, and use the created checkpoint in follow-up optimizations. The first rows of the guess look like this (leaving out the basis definitions for C, H, and Cr at the end): %chk=3Dcomplex.chk %nprocshared=3D4 %mem=3D4GB # ub3lyp/gen pseudo=3Dcards guess=3D(fragment=3D4,only) Unrestricted 18134o 0 1 1 3 1 -3 -1 1 -1 1 C(Fragment=3D2) 16.75200000 9.35300000 2.77500000 .. The follow-up optimization, which then converges to the "unwanted" high- spin solution: %chk=3Dcomplex.chk %nproc=3D4 %mem=3D8GB #ub3lyp/gen opt freq scf=3Dxqc guess=3Dread geom=3Dallcheck pseudo=3Dcards .. Already applying the stable=3Dopt calculation on the generated guess provides the high-spin AFM solution. The above-mentioned input lines worked well with the ferromagnetic "low-spin" case, I don't understand why changing just a sign of the multiplicity of one fragment changes the output so dramatically... Moreover, we know from magnetic measurements that this complex is antiferromagnetic and the XRD structure is closer to the "low-spin" FM geometry, so the solution I am not able to get with the calculations sketched above might be indeed the right one. Please, I would be really grateful if anyone has any idea how to solve this trouble... Many thanks and best wishes of good health to everyone Lenka Kubickova kubickol ~ fzu.cz -=3D This is automatically added to each message by the mailing script =3D-E-mail to subscribers: CHEMISTRY|ccl.net or use: E-mail to administrators: CHEMISTRY-REQUEST|ccl.net or use Job: http://www.ccl.net/jobs ________________________________ Confidentiality Notice: This message is private and may contain confidentia= l and proprietary information. If you have received this message in error, = please notify us and remove it from your system and note that you must not = copy, distribute or take any action in reliance on it. Any unauthorized use= or disclosure of the contents of this message is not permitted and may be = unlawful. --_000_HE1PR0401MB2252575DE51ADAB01C0A6DF4CAE80HE1PR0401MB2252_ Content-Type: text/html; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable

Dear Lenka,

 

This is very tricky. I’ve looked at many simil= ar situations, my guess is that the major problem lies in the unrestricted = approximation. This is really a multi-determinant problem which has no R= 20;correct” solution in DFT in Gaussian. You can enforce the spin using restricted open shell instead of unrestricted. The = major problem is that low-spin solutions are inherently multideterminant, s= o the RO single-determinant solution becomes a really bad approximation. Th= e unrestricted solution at least allows two determinants, so it gets better energies (at the cost of an unp= hysical spin). The best solution would be if you can include more determina= nts, but I don’t think that’s possible using DFT in Gaussian (e= xperts, feel free to correct me). My workaround has been to converge an RO wavefunction, and using that as the starting gu= ess for the U calculation. However, if your functional has a strong prefere= nce for high spin, this will not help. As Kathrin Hopmann said in another a= nswer, you can switch to a functional that is better at low spin. Finding the best functional could be a project= in itself … But unmodified B3LYP is almost certainly not the best fo= r a low-spin case.

 

BTW, in strongly asymmetric ligand fields, you could= also achieve a fully restricted wavefunction (S =3D 0) where all electrons= are paired. Probably not physically relevant in your case, but it’s = hard to know without looking at the exact structures.

 

Best regards,

 

Per-Ola

 

From: owner-chemistry+per-ola.norrby=3D=3Dast= razeneca.com|ccl.net <owner-chemistry+per-ola.norrby=3D=3Dastrazeneca.co= m|ccl.net> On Behalf Of Lenka Kubickova kubickol%x%fzu.cz
Sent: den 10 november 2020 11:15
To: Norrby, Per-Ola <Per-Ola.Norrby|astrazeneca.com>
Subject: CCL:G: Question: "Low-spin" AFM complex in Gaussi= an

 


Sent to CCL by: "Lenka Kubickova" [kubickol*o*fzu.cz]
Dear colleagues, I would like to ask you for help.

I have been trying to calculate the energy of a binuclear Cr(II)
organometallic complex, where the Cr(II) atoms are connected via hydride bridges, to determine the spin state and exchange coupling constant.
In these complexes, Cr(II) can exist either in a "high-spin" stat= e with 4
unpaired d-electrons (S =3D 2), or in a "low-spin" state with 2 p= aired and
2 unpaired electrons (S =3D 1). I have calculated the energies of the
former for ferromagnetic (multiplicity M =3D 9) and antiferromagnetic (M = =3D
1) coupling of Cr spins, even the ferromagnetic coupling of the latter (M <= br> =3D 5). However, every time I try running a calculation for the
antiferromagnetic coupling of the Cr(II) with spins S =3D 1, the
calculation converges to the antiferromagnetic high-spin solution with Cr <= br> spins S =3D 2.

Please, do you have any idea how to persuade Gaussian to stick to the
"low-spin" solution?

I use unrestricted broken-symmetry DFT in Gaussian 16 and basically
follow the instructions in https://gaussian.com/afc/ - start from
experimental geometry (or optimized from the ferromagnetic case), divide the molecule into 4 fragments (2x(Cr+ligands), 2x(H- bridge)), create a guess, and use the created checkpoint in follow-up optimizations. The
first rows of the guess look like this (leaving out the basis definitions <= br> for C, H, and Cr at the end):

%chk=3Dcomplex.chk
%nprocshared=3D4
%mem=3D4GB
# ub3lyp/gen pseudo=3Dcards guess=3D(fragment=3D4,only)

Unrestricted 18134o

0 1 1 3 1 -3 -1 1 -1 1
C(Fragment=3D2) 16.75200000 9.35300000 2.77500000
..

The follow-up optimization, which then converges to the "unwanted"= ; high-
spin solution:

%chk=3Dcomplex.chk
%nproc=3D4
%mem=3D8GB
#ub3lyp/gen opt freq scf=3Dxqc guess=3Dread geom=3Dallcheck pseudo=3Dcards<= br>
..

Already applying the stable=3Dopt calculation on the generated guess
provides the high-spin AFM solution. The above-mentioned input lines
worked well with the ferromagnetic "low-spin" case, I don't under= stand
why changing just a sign of the multiplicity of one fragment changes the output so dramatically...
Moreover, we know from magnetic measurements that this complex is
antiferromagnetic and the XRD structure is closer to the "low-spin&quo= t; FM
geometry, so the solution I am not able to get with the calculations
sketched above might be indeed the right one.
Please, I would be really grateful if anyone has any idea how to solve
this trouble...

Many thanks and best wishes of good health to everyone
Lenka Kubickova
kubickol ~ fzu.cz



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Confidentiality Notice: This message is private and may contain confidential and proprieta= ry information. If you have received this message in error, please notify u= s and remove it from your system and note that you must not copy, distribut= e or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message = is not permitted and may be unlawful.

--_000_HE1PR0401MB2252575DE51ADAB01C0A6DF4CAE80HE1PR0401MB2252_-- From owner-chemistry@ccl.net Wed Nov 11 08:38:00 2020 From: "Deepu George deepugeorge16:iisertvm.ac.in" To: CCL Subject: CCL:G: Error in wavefunction generation Message-Id: <-54212-201111083426-11211-CoDX24wEm6RT32d5Bs+cvw(0)server.ccl.net> X-Original-From: Deepu George Content-Type: multipart/alternative; boundary="0000000000002c59b905b3d4dac6" Date: Wed, 11 Nov 2020 19:03:26 +0530 MIME-Version: 1.0 Sent to CCL by: Deepu George [deepugeorge16*o*iisertvm.ac.in] --0000000000002c59b905b3d4dac6 Content-Type: text/plain; charset="UTF-8" Hi All, I am facing difficulty in generating the wavefunction of a molecule containing Iodine, whose geometry optimization and single point energy calculations were performed using gen keyword and generated Basis set (Def2-TPVZ) in Gaussian 16. When the same basis set was used to generate wavefunction the calculation got terminated with the following message Blank file name read. Error termination via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tue Nov 10 13:20:10 2020. The Input file is copied below %chk=Mol.chk # wb97xd/gen pseudo=read output=wfn shelx 0 1 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 0.8000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465D-03 4052.3871392 0.16838662199D-02 922.32722710 0.87395616265D-02 261.24070989 0.35239968808D-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 P 4 1.00 63.274954801 0.60685103418D-02 14.627049379 0.41912575824D-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 .44794207502 P 1 1.00 0.17478421270 .24446069663 D 1 1.00 2.31400000 1.0000000 D 1 1.00 0.64500000 1.0000000 F 1 1.00 1.42800000 1.0000000 **** S 0 S 7 1.00 60700.9281040 0.54695944225D-03 9102.6106854 0.42297224557D-02 2071.4166009 0.21747824159D-01 586.02476821 0.85100053589D-01 190.55395021 0.24799128459 67.630384260 0.46703640406 25.127306905 0.36434587550 S 3 1.00 112.57463010 0.21670040240D-01 34.795554217 0.93602301760D-01 6.5115556215 -0.26068001422 S 2 1.00 3.2399032261 1.2842089435 1.5477160881 0.66036416584 S 1 1.00 0.40541030112 1.0000000 S 1 1.00 0.14550651059 1.0000000 P 5 1.00 564.36716027 0.24796796317D-02 133.42624379 0.19677930250D-01 42.468271189 0.89980008258D-01 15.616527580 0.25705880575 6.1093988469 0.43515167292 P 1 1.00 2.4404160198 .34883240595 P 1 1.00 0.83882201296 1.0000000 P 1 1.00 0.31288746900 1.0000000 P 1 1.00 0.10770109004 1.0000000 D 2 1.00 3.75600000 0.20000000 0.812000000 1.00000000 D 1 1.00 0.273000000 1.0000000 F 1 1.00 0.557000000 1.0000000 **** I 0 S 5 1.00 5899.5791533 0.24188269271D-03 898.54238765 0.15474041742D-02 200.37237912 0.42836684457D-02 31.418053840 -0.39417936275D-01 15.645987838 0.96086691992 S 2 1.00 11.815741857 0.75961524091 6.4614458287 0.42495501835 S 1 1.00 2.3838067579 1.0000000 S 1 1.00 1.1712089662 1.0000000 S 1 1.00 0.32115875757 1.0000000 S 1 1.00 0.12387919364 1.0000000 P 4 1.00 12.984316904 -0.49096186164D-01 3.6199503008 0.38914432482 2.0232273090 0.65610817262 1.0367490559 0.31803551647 P 3 1.00 197.30030547 0.73951226905D-03 20.061411349 0.66168450008D-01 9.7631460485 -0.28554662348 P 1 1.00 0.45937816000 1.0000000 P 1 1.00 0.19116532928 1.0000000 P 1 1.00 0.74878813023D-01 1.0000000 D 6 1.00 119.12671745 0.82596039573D-03 33.404240134 0.68377675770D-02 17.805918203 -0.10308158997D-01 4.8990510353 0.22670457658 2.4516753106 0.44180113937 1.1820693432 0.36775472225 D 1 1.00 0.52923110068 1.0000000 D 1 1.00 0.17000000000 1.0000000 F 1 1.00 2.1800000 1.0000000 F 1 1.00 0.44141808 1.0000000 **** I 0 I-ECP 3 28 f potential 4 2 19.45860900 -21.84204000 2 19.34926000 -28.46819100 2 4.82376700 -0.24371300 2 4.88431500 -0.32080400 s-f potential 7 2 40.01583500 49.99429300 2 17.42974700 281.02531700 2 9.00548400 61.57332600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 p-f potential 8 2 15.35546600 67.44284100 2 14.97183300 134.88113700 2 8.96016400 14.67505100 2 8.25909600 29.37566600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 d-f potential 10 2 15.06890800 35.43952900 2 14.55532200 53.17605700 2 6.71864700 9.06719500 2 6.45639300 13.20693700 2 1.19177900 0.08933500 2 1.29115700 0.05238000 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 Mol.wfn Your help would be much appreciated. thanks in advance. Thanks and Regards Deepu George --0000000000002c59b905b3d4dac6 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+SGkgQWxsLDxkaXY+wqAgwqAgwqAgwqAgSSBhbSBmYWNpbmcgZGlmZmlj dWx0eSBpbiBnZW5lcmF0aW5nIHRoZSB3YXZlZnVuY3Rpb24gb2YgYSBtb2xlY3VsZSBjb250YWlu aW5nIElvZGluZSwgd2hvc2UgZ2VvbWV0cnnCoG9wdGltaXphdGlvbiBhbmQgc2luZ2xlIHBvaW50 IGVuZXJneSBjYWxjdWxhdGlvbnMgd2VyZSBwZXJmb3JtZWQgdXNpbmcgZ2VuIGtleXdvcmQgYW5k IGdlbmVyYXRlZCBCYXNpcyBzZXQgKERlZjItVFBWWikgaW4gR2F1c3NpYW4gMTYuIFdoZW4gdGhl IHNhbWUgYmFzaXMgc2V0IHdhcyB1c2VkIHRvIGdlbmVyYXRlIHdhdmVmdW5jdGlvbiB0aGUgY2Fs Y3VsYXRpb24gZ290IHRlcm1pbmF0ZWQgd2l0aCB0aGUgZm9sbG93aW5nIG1lc3NhZ2U8L2Rpdj48 ZGl2Pjxicj48L2Rpdj48ZGl2PsKgQmxhbmsgZmlsZSBuYW1lIHJlYWQuPGJyPsKgRXJyb3IgdGVy bWluYXRpb24gdmlhIExuazFlIGluIC9vcHQvYXBwcy9nYXVzc2lhbi9nMTYvbDk5OTkuZXhlIGF0 IFR1ZSBOb3YgMTAgMTM6MjA6MTAgMjAyMC48YnI+PC9kaXY+PGRpdj48YnI+PC9kaXY+PGRpdj5U aGUgSW5wdXQgZmlsZSBpcyBjb3BpZWQgYmVsb3c8L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2PiVj 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cj4yIMKgIMKgIDE5LjM0OTI2MDAwIMKgIMKgIMKgIMKgIMKgIMKgMjguNDY4MTkxMDA8YnI+MiDC oCDCoCDCoDQuODIzNzY3MDAgwqAgwqAgwqAgwqAgwqAgwqAgMC4yNDM3MTMwMDxicj4yIMKgIMKg IMKgNC44ODQzMTUwMCDCoCDCoCDCoCDCoCDCoCDCoCAwLjMyMDgwNDAwPC9kaXY+PGRpdj48YnI+ TW9sLndmbjwvZGl2PjxkaXY+PGJyPjwvZGl2PjxkaXY+PGJyPjwvZGl2PjxkaXY+WW91ciBoZWxw IHdvdWxkIGJlIG11Y2ggYXBwcmVjaWF0ZWQuIHRoYW5rcyBpbiBhZHZhbmNlLsKgPGJyPjwvZGl2 PjxkaXY+PGJyPjwvZGl2PjxkaXY+VGhhbmtzIGFuZCBSZWdhcmRzPC9kaXY+PGRpdj5EZWVwdSBH ZW9yZ2U8L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2Pjxicj48YnI+PC9k aXY+PGRpdj48YnI+PC9kaXY+PGRpdj48YnI+PC9kaXY+PGRpdj48YnI+PC9kaXY+PGRpdj48YnI+ PC9kaXY+PGRpdj48YnI+PC9kaXY+PC9kaXY+DQo= --0000000000002c59b905b3d4dac6-- From owner-chemistry@ccl.net Wed Nov 11 09:52:00 2020 From: "kk.govender_._gmail.com" To: CCL Subject: CCL:G: Error in wavefunction generation Message-Id: <-54213-201111094954-5338-NM+zviJIZc73rzhPZw5xfg%server.ccl.net> X-Original-From: Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0056_01D6B84A.A72D41A0" Date: Wed, 11 Nov 2020 16:49:40 +0200 MIME-Version: 1.0 Sent to CCL by: [kk.govender{:}gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0056_01D6B84A.A72D41A0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Deepu, =20 It would appear as though you do not have any geometry specifications = for your system. I see that you go straight to providing the pseudopotentials with no = coordinates. If you are reading your coordinates from your checkpoint file then you = should include the geom=3Dcheckpoint in the line where you have = output=3Dwfn =20 Regards, Krishna =20 > From: owner-chemistry+kk.govender=3D=3Dgmail.com*ccl.net = On Behalf Of Deepu = George deepugeorge16:iisertvm.ac.in Sent: Wednesday, November 11, 2020 3:33 PM To: Govender, Krishna Kuben Subject: CCL:G: Error in wavefunction generation =20 Hi All, I am facing difficulty in generating the wavefunction of a = molecule containing Iodine, whose geometry optimization and single point = energy calculations were performed using gen keyword and generated Basis = set (Def2-TPVZ) in Gaussian 16. When the same basis set was used to = generate wavefunction the calculation got terminated with the following = message =20 Blank file name read. Error termination via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tue = Nov 10 13:20:10 2020. =20 The Input file is copied below =20 %chk=3DMol.chk # wb97xd/gen pseudo=3Dread output=3Dwfn shelx 0 1 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 0.8000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465D-03 4052.3871392 0.16838662199D-02 922.32722710 0.87395616265D-02 261.24070989 0.35239968808D-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 P 4 1.00 63.274954801 0.60685103418D-02 14.627049379 0.41912575824D-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 .44794207502 P 1 1.00 0.17478421270 .24446069663 D 1 1.00 2.31400000 1.0000000 D 1 1.00 0.64500000 1.0000000 F 1 1.00 1.42800000 1.0000000 **** S 0 S 7 1.00 60700.9281040 0.54695944225D-03 9102.6106854 0.42297224557D-02 2071.4166009 0.21747824159D-01 586.02476821 0.85100053589D-01 190.55395021 0.24799128459 67.630384260 0.46703640406 25.127306905 0.36434587550 S 3 1.00 112.57463010 0.21670040240D-01 34.795554217 0.93602301760D-01 6.5115556215 -0.26068001422 S 2 1.00 3.2399032261 1.2842089435 1.5477160881 0.66036416584 S 1 1.00 0.40541030112 1.0000000 S 1 1.00 0.14550651059 1.0000000 P 5 1.00 564.36716027 0.24796796317D-02 133.42624379 0.19677930250D-01 42.468271189 0.89980008258D-01 15.616527580 0.25705880575 6.1093988469 0.43515167292 P 1 1.00 2.4404160198 .34883240595 P 1 1.00 0.83882201296 1.0000000 P 1 1.00 0.31288746900 1.0000000 P 1 1.00 0.10770109004 1.0000000 D 2 1.00 3.75600000 0.20000000 0.812000000 1.00000000 D 1 1.00 0.273000000 1.0000000 F 1 1.00 0.557000000 1.0000000 **** I 0 S 5 1.00 5899.5791533 0.24188269271D-03 898.54238765 0.15474041742D-02 200.37237912 0.42836684457D-02 31.418053840 -0.39417936275D-01 15.645987838 0.96086691992 S 2 1.00 11.815741857 0.75961524091 6.4614458287 0.42495501835 S 1 1.00 2.3838067579 1.0000000 S 1 1.00 1.1712089662 1.0000000 S 1 1.00 0.32115875757 1.0000000 S 1 1.00 0.12387919364 1.0000000 P 4 1.00 12.984316904 -0.49096186164D-01 3.6199503008 0.38914432482 2.0232273090 0.65610817262 1.0367490559 0.31803551647 P 3 1.00 197.30030547 0.73951226905D-03 20.061411349 0.66168450008D-01 9.7631460485 -0.28554662348 P 1 1.00 0.45937816000 1.0000000 P 1 1.00 0.19116532928 1.0000000 P 1 1.00 0.74878813023D-01 1.0000000 D 6 1.00 119.12671745 0.82596039573D-03 33.404240134 0.68377675770D-02 17.805918203 -0.10308158997D-01 4.8990510353 0.22670457658 2.4516753106 0.44180113937 1.1820693432 0.36775472225 D 1 1.00 0.52923110068 1.0000000 D 1 1.00 0.17000000000 1.0000000 F 1 1.00 2.1800000 1.0000000 F 1 1.00 0.44141808 1.0000000 **** I 0 I-ECP 3 28 f potential 4 2 19.45860900 -21.84204000 2 19.34926000 -28.46819100 2 4.82376700 -0.24371300 2 4.88431500 -0.32080400 s-f potential 7 2 40.01583500 49.99429300 2 17.42974700 281.02531700 2 9.00548400 61.57332600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 p-f potential 8 2 15.35546600 67.44284100 2 14.97183300 134.88113700 2 8.96016400 14.67505100 2 8.25909600 29.37566600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 d-f potential 10 2 15.06890800 35.43952900 2 14.55532200 53.17605700 2 6.71864700 9.06719500 2 6.45639300 13.20693700 2 1.19177900 0.08933500 2 1.29115700 0.05238000 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 Mol.wfn =20 =20 Your help would be much appreciated. thanks in advance.=20 =20 Thanks and Regards Deepu George =20 =20 =20 =20 =20 =20 =20 =20 ------=_NextPart_000_0056_01D6B84A.A72D41A0 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Dear Deepu,

 

It would = appear as though you do not have any geometry specifications for your = system.

I see that you go straight to = providing the pseudopotentials with no coordinates.

If you are reading your coordinates from your = checkpoint file then you should include the geom=3Dcheckpoint in the = line where you have output=3Dwfn

 

Regards,

Krishna

 

From: = owner-chemistry+kk.govender=3D=3Dgmail.com*ccl.net = <owner-chemistry+kk.govender=3D=3Dgmail.com*ccl.net> On Behalf = Of Deepu George deepugeorge16:iisertvm.ac.in
Sent: = Wednesday, November 11, 2020 3:33 PM
To: Govender, Krishna = Kuben <kk.govender*gmail.com>
Subject: CCL:G: = Error in wavefunction generation

 

Hi = All,

        = I am facing difficulty in generating the wavefunction of a molecule = containing Iodine, whose geometry optimization and single point = energy calculations were performed using gen keyword and generated Basis = set (Def2-TPVZ) in Gaussian 16. When the same basis set was used to = generate wavefunction the calculation got terminated with the following = message

 

 Blank file name read.
 Error termination = via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tue Nov 10 13:20:10 = 2020.

 

The Input file is copied = below

 

%chk=3DMol.chk
# wb97xd/gen pseudo=3Dread = output=3Dwfn

shelx

0 1


H     0
S   3   = 1.00
     34.0613410         =      0.60251978D-02
      5.1235746 =              0.45021094D-01
  =     1.1646626             =  0.20189726
S   1   1.00
      = 0.32723041             1.0000000
S =   1   1.00
      0.10307241     =         1.0000000
P   1   = 1.00
      0.8000000         =      1.0000000
****
C     0
S   6 =   1.00
  13575.3496820           =    0.22245814352D-03
   2035.2333680   =            0.17232738252D-02
  =   463.22562359             = 0.89255715314D-02
    131.20019598       =       0.35727984502D-01
    =  42.853015891           =  0.11076259931
     15.584185766     =        0.24295627626
S   2   = 1.00
      6.2067138508         =   0.41440263448
      2.5764896527     =       0.23744968655
S   1   1.00
  =     0.57696339419         =  1.0000000
S   1   1.00
      = 0.22972831358          1.0000000
S   1 =   1.00
      0.95164440028D-01     =  1.0000000
P   4   1.00
    =  34.697232244           =  0.53333657805D-02
      7.9582622826   =         0.35864109092D-01
      = 2.3780826883           0.14215873329
  =     0.81433208183         =  0.34270471845
P   1   1.00
      = 0.28887547253           .46445822433
P =   1   1.00
      0.10056823671     =       .24955789874
D   1   1.00
  =     1.09700000             = 1.0000000
D   1   1.00
      0.31800000 =             1.0000000
F   1   = 1.00
      0.76100000         =     1.0000000
****
N     0
S   6 =   1.00
  19730.8006470           =    0.21887984991D-03
   2957.8958745   =            0.16960708803D-02
  =   673.22133595             = 0.87954603538D-02
    190.68249494       =       0.35359382605D-01
    =  62.295441898           =  0.11095789217
     22.654161182     =        0.24982972552
S   2   = 1.00
      8.9791477428         =   0.40623896148
      3.6863002370     =       0.24338217176
S   1   1.00
  =     0.84660076805         =  1.0000000
S   1   1.00
      = 0.33647133771          1.0000000
S   1 =   1.00
      0.13647653675       =    1.0000000
P   4   1.00
    =  49.200380510           =  0.55552416751D-02
     11.346790537   =          0.38052379723D-01
    =   3.4273972411           = 0.14953671029
      1.1785525134       =     0.34949305230
P   1   1.00
    =   0.41642204972           = .45843153697
P   1   1.00
      = 0.14260826011           .24428771672
D =   1   1.00
      1.65400000     =         1.0000000
D   1   = 1.00
      0.46900000         =     1.0000000
F   1   1.00
    =   1.09300000             = 1.0000000
****
O     0
S   6   = 1.00
  27032.3826310             =  0.21726302465D-03
   4052.3871392     =          0.16838662199D-02
    = 922.32722710             = 0.87395616265D-02
    261.24070989       =       0.35239968808D-01
    =  85.354641351           =  0.11153519115
     31.035035245     =        0.25588953961
S   2   = 1.00
     12.260860728         =    0.39768730901
      4.9987076005   =         0.24627849430
S   1   = 1.00
      1.1703108158         =   1.0000000
S   1   1.00
      = 0.46474740994          1.0000000
S   1 =   1.00
      0.18504536357       =    1.0000000
P   4   1.00
    =  63.274954801           =  0.60685103418D-02
     14.627049379   =          0.41912575824D-01
    =   4.4501223456           = 0.16153841088
      1.5275799647       =     0.35706951311
P   1   1.00
    =   0.52935117943           = .44794207502
P   1   1.00
      = 0.17478421270           .24446069663
D =   1   1.00
      2.31400000     =         1.0000000
D   1   = 1.00
      0.64500000         =     1.0000000
F   1   1.00
    =   1.42800000             = 1.0000000
****
S     0
S   7   = 1.00
  60700.9281040             =  0.54695944225D-03
   9102.6106854     =          0.42297224557D-02
  =  2071.4166009             =  0.21747824159D-01
    586.02476821     =         0.85100053589D-01
    = 190.55395021             = 0.24799128459
     67.630384260       =      0.46703640406
     25.127306905 =            0.36434587550
S   3 =   1.00
    112.57463010         =     0.21670040240D-01
     34.795554217 =            0.93602301760D-01
  =     6.5115556215         =  -0.26068001422
S   2   1.00
      = 3.2399032261           1.2842089435
  =     1.5477160881           = 0.66036416584
S   1   1.00
      = 0.40541030112          1.0000000
S   1 =   1.00
      0.14550651059       =    1.0000000
P   5   1.00
    = 564.36716027             = 0.24796796317D-02
    133.42624379       =       0.19677930250D-01
    =  42.468271189           =  0.89980008258D-01
     15.616527580   =          0.25705880575
      = 6.1093988469           0.43515167292
P =   1   1.00
      2.4404160198     =        .34883240595
P   1   = 1.00
      0.83882201296         =  1.0000000
P   1   1.00
      = 0.31288746900          1.0000000
P   1 =   1.00
      0.10770109004       =    1.0000000
D   2   1.00
      = 3.75600000             = 0.20000000
      0.812000000       =      1.00000000
D   1   1.00
  =     0.273000000           =  1.0000000
F   1   1.00
      = 0.557000000           =  1.0000000
****
I     0
S   5   = 1.00
   5899.5791533           =    0.24188269271D-03
    898.54238765   =           0.15474041742D-02
    = 200.37237912             = 0.42836684457D-02
     31.418053840     =       -0.39417936275D-01
    =  15.645987838           =  0.96086691992
S   2   1.00
    =  11.815741857           =  0.75961524091
      6.4614458287     =       0.42495501835
S   1   1.00
  =     2.3838067579           = 1.0000000
S   1   1.00
      1.1712089662 =           1.0000000
S   1   = 1.00
      0.32115875757         =  1.0000000
S   1   1.00
      = 0.12387919364          1.0000000
P   4 =   1.00
     12.984316904       =     -0.49096186164D-01
      3.6199503008 =           0.38914432482
      = 2.0232273090           0.65610817262
  =     1.0367490559           = 0.31803551647
P   3   1.00
    197.30030547 =             0.73951226905D-03
  =    20.061411349           =  0.66168450008D-01
      9.7631460485   =        -0.28554662348
P   1   = 1.00
      0.45937816000         =  1.0000000
P   1   1.00
      = 0.19116532928          1.0000000
P   1 =   1.00
      0.74878813023D-01     =  1.0000000
D   6   1.00
    119.12671745 =             0.82596039573D-03
  =    33.404240134           =  0.68377675770D-02
     17.805918203   =         -0.10308158997D-01
      = 4.8990510353           0.22670457658
  =     2.4516753106           = 0.44180113937
      1.1820693432       =     0.36775472225
D   1   1.00
    =   0.52923110068          1.0000000
D =   1   1.00
      0.17000000000     =      1.0000000
F   1   1.00
    =   2.1800000             =  1.0000000
F   1   1.00
      = 0.44141808             = 1.0000000
****

I     0
I-ECP     3 =     28
f potential
  4
2     = 19.45860900           -21.84204000
2   =   19.34926000           -28.46819100
2 =      4.82376700           =  -0.24371300
2      4.88431500     =        -0.32080400
s-f potential
  7
2 =     40.01583500           =  49.99429300
2     17.42974700       =     281.02531700
2      9.00548400   =          61.57332600
2     = 19.45860900            21.84204000
2 =     19.34926000           =  28.46819100
2      4.82376700     =         0.24371300
2     =  4.88431500             = 0.32080400
p-f potential
  8
2     15.35546600 =            67.44284100
2     = 14.97183300           134.88113700
2   =    8.96016400           =  14.67505100
2      8.25909600     =        29.37566600
2     19.45860900 =            21.84204000
2     = 19.34926000            28.46819100
2 =      4.82376700             = 0.24371300
2      4.88431500       =       0.32080400
d-f potential
  10
2 =     15.06890800           =  35.43952900
2     14.55532200       =      53.17605700
2      6.71864700 =             9.06719500
2     =  6.45639300           =  13.20693700
2      1.19177900     =         0.08933500
2     =  1.29115700             = 0.05238000
2     19.45860900         =    21.84204000
2     19.34926000     =        28.46819100
2     =  4.82376700             = 0.24371300
2      4.88431500       =       0.32080400


Mol.wfn

 

 

Your help would be much appreciated. thanks in = advance. 

 

Thanks and Regards

Deepu George

 

 

 

 

 

 

 

 

------=_NextPart_000_0056_01D6B84A.A72D41A0-- From owner-chemistry@ccl.net Wed Nov 11 10:53:00 2020 From: "Dorine Vidal dvidal**chemcomp.com" To: CCL Subject: CCL: Announcement - CCG releases MOE 2020.09 Message-Id: <-54214-201111095042-5624-U4F/+beOnF7q6NNxRUZ8PA|*|server.ccl.net> X-Original-From: "Dorine Vidal" Date: Wed, 11 Nov 2020 09:50:40 -0500 Sent to CCL by: "Dorine Vidal" [dvidal*chemcomp.com] We are pleased to announce the 2020 release of the Molecular Operating Environment (MOE). The 2020.09 version of MOE introduces the following new capabilities: =============================================================== NEW & ENHANCED FEATURES IN MOE 2020.09 =============================================================== * High Throughput Docking to Screen Large Data Sets * Protein Liabilities Predictions using Ensemble Averages * HPC Framework to Launch Large Calculations * MOEsaic: Free-Wilson Analysis to Generate Virtual Compounds * QM/MM Calculations with ONIOM * Enhanced Antibody Annotation and Classification =============================================================== Key application areas in MOE: http://www.chemcomp.com Structure-Based Design - Fragment-Based Design - Pharmacophore Discovery - Medicinal Chemistry Applications - Biologics Applications - Protein and Antibody Modeling - Molecular Modeling and Simulations - Cheminformatics & QSAR Methods Development and Deployment To request a trial version of MOE 2020.09 or for additional information, please contact: Raul Alvarez, Senior Manager, Marketing Strategy, ralvarez|-|chemcomp.com Raul Alvarez Senior Manager, Marketing Strategy Chemical Computing Group T. + 1 (514) 393-1055 | F. +1 (514) 874-9538 ralvarez|-|chemcomp.com | www.chemcomp.com From owner-chemistry@ccl.net Wed Nov 11 11:27:01 2020 From: "=?windows-1257?Q?J=FCrgen_Gr=E4fenstein?= jurgen.grafenstein(_)chem.gu.se" To: CCL Subject: CCL:G: Error in wavefunction generation Message-Id: <-54215-201111105858-4568-CSCYY04W2MmyLEueAay+yA[*]server.ccl.net> X-Original-From: =?windows-1257?Q?J=FCrgen_Gr=E4fenstein?= Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_AM0PR02MB40368091EEF7EB00B2CC62D0AEE80AM0PR02MB4036eurp_" Date: Wed, 11 Nov 2020 15:58:47 +0000 MIME-Version: 1.0 Sent to CCL by: =?windows-1257?Q?J=FCrgen_Gr=E4fenstein?= [jurgen.grafenstein:chem.gu.se] --_000_AM0PR02MB40368091EEF7EB00B2CC62D0AEE80AM0PR02MB4036eurp_ Content-Type: text/plain; charset="windows-1257" Content-Transfer-Encoding: quoted-printable Dear Deepu, I understand that you want to read the geometry from the checkpoint file. F= or this purpose, you need to add Geom=3DChk to the route card. Otherwise, G= aussian expects a geometry in the input stream (even if you specify a check= point file) and stops if there isn't any. Best regards, J=FCrgen Gr=E4fenstein ____ University of Gothenburg Department of Chemistry and Molecular Biology SE-412 96 Gothenburg, Sweden ________________________________ > From: owner-chemistry+jurgen.grafenstein=3D=3Dchem.gu.se(~)ccl.net on behalf of Deepu Georg= e deepugeorge16:iisertvm.ac.in Sent: Wednesday, November 11, 2020 2:33 PM To: J=FCrgen Gr=E4fenstein Subject: CCL:G: Error in wavefunction generation Hi All, I am facing difficulty in generating the wavefunction of a molecule= containing Iodine, whose geometry optimization and single point energy cal= culations were performed using gen keyword and generated Basis set (Def2-TP= VZ) in Gaussian 16. When the same basis set was used to generate wavefuncti= on the calculation got terminated with the following message Blank file name read. Error termination via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tue Nov= 10 13:20:10 2020. The Input file is copied below %chk=3DMol.chk # wb97xd/gen pseudo=3Dread output=3Dwfn shelx 0 1 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 0.8000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465D-03 4052.3871392 0.16838662199D-02 922.32722710 0.87395616265D-02 261.24070989 0.35239968808D-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 P 4 1.00 63.274954801 0.60685103418D-02 14.627049379 0.41912575824D-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 .44794207502 P 1 1.00 0.17478421270 .24446069663 D 1 1.00 2.31400000 1.0000000 D 1 1.00 0.64500000 1.0000000 F 1 1.00 1.42800000 1.0000000 **** S 0 S 7 1.00 60700.9281040 0.54695944225D-03 9102.6106854 0.42297224557D-02 2071.4166009 0.21747824159D-01 586.02476821 0.85100053589D-01 190.55395021 0.24799128459 67.630384260 0.46703640406 25.127306905 0.36434587550 S 3 1.00 112.57463010 0.21670040240D-01 34.795554217 0.93602301760D-01 6.5115556215 -0.26068001422 S 2 1.00 3.2399032261 1.2842089435 1.5477160881 0.66036416584 S 1 1.00 0.40541030112 1.0000000 S 1 1.00 0.14550651059 1.0000000 P 5 1.00 564.36716027 0.24796796317D-02 133.42624379 0.19677930250D-01 42.468271189 0.89980008258D-01 15.616527580 0.25705880575 6.1093988469 0.43515167292 P 1 1.00 2.4404160198 .34883240595 P 1 1.00 0.83882201296 1.0000000 P 1 1.00 0.31288746900 1.0000000 P 1 1.00 0.10770109004 1.0000000 D 2 1.00 3.75600000 0.20000000 0.812000000 1.00000000 D 1 1.00 0.273000000 1.0000000 F 1 1.00 0.557000000 1.0000000 **** I 0 S 5 1.00 5899.5791533 0.24188269271D-03 898.54238765 0.15474041742D-02 200.37237912 0.42836684457D-02 31.418053840 -0.39417936275D-01 15.645987838 0.96086691992 S 2 1.00 11.815741857 0.75961524091 6.4614458287 0.42495501835 S 1 1.00 2.3838067579 1.0000000 S 1 1.00 1.1712089662 1.0000000 S 1 1.00 0.32115875757 1.0000000 S 1 1.00 0.12387919364 1.0000000 P 4 1.00 12.984316904 -0.49096186164D-01 3.6199503008 0.38914432482 2.0232273090 0.65610817262 1.0367490559 0.31803551647 P 3 1.00 197.30030547 0.73951226905D-03 20.061411349 0.66168450008D-01 9.7631460485 -0.28554662348 P 1 1.00 0.45937816000 1.0000000 P 1 1.00 0.19116532928 1.0000000 P 1 1.00 0.74878813023D-01 1.0000000 D 6 1.00 119.12671745 0.82596039573D-03 33.404240134 0.68377675770D-02 17.805918203 -0.10308158997D-01 4.8990510353 0.22670457658 2.4516753106 0.44180113937 1.1820693432 0.36775472225 D 1 1.00 0.52923110068 1.0000000 D 1 1.00 0.17000000000 1.0000000 F 1 1.00 2.1800000 1.0000000 F 1 1.00 0.44141808 1.0000000 **** I 0 I-ECP 3 28 f potential 4 2 19.45860900 -21.84204000 2 19.34926000 -28.46819100 2 4.82376700 -0.24371300 2 4.88431500 -0.32080400 s-f potential 7 2 40.01583500 49.99429300 2 17.42974700 281.02531700 2 9.00548400 61.57332600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 p-f potential 8 2 15.35546600 67.44284100 2 14.97183300 134.88113700 2 8.96016400 14.67505100 2 8.25909600 29.37566600 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 d-f potential 10 2 15.06890800 35.43952900 2 14.55532200 53.17605700 2 6.71864700 9.06719500 2 6.45639300 13.20693700 2 1.19177900 0.08933500 2 1.29115700 0.05238000 2 19.45860900 21.84204000 2 19.34926000 28.46819100 2 4.82376700 0.24371300 2 4.88431500 0.32080400 Mol.wfn Your help would be much appreciated. thanks in advance. Thanks and Regards Deepu George --_000_AM0PR02MB40368091EEF7EB00B2CC62D0AEE80AM0PR02MB4036eurp_ Content-Type: text/html; charset="windows-1257" Content-Transfer-Encoding: quoted-printable
Dear Deepu,

I understand that you want to read the geometry from the checkpoint file. F= or this purpose, you need to add Geom=3DChk to the route card. Otherwise, G= aussian expects a geometry in the input stream (even if you specify a check= point file) and stops if there isn't any.

Best regards,
J=FCrgen Gr=E4fenstein
____
University of Gothenburg
Department of Chemistry and Molecular Biology
SE-412 96 Gothenburg, Sweden
From: owner-chemistry+jurge= n.grafenstein=3D=3Dchem.gu.se(~)ccl.net <owner-chemistry+jurgen.grafenstei= n=3D=3Dchem.gu.se(~)ccl.net> on behalf of Deepu George deepugeorge16:iisertvm.ac.in <owner-chemistry(~)ccl.net>
Sent: Wednesday, November 11, 2020 2:33 PM
To: J=FCrgen Gr=E4fenstein <jurgen.grafenstein(~)chem.gu.se>
Subject: CCL:G: Error in wavefunction generation
 
Hi All,
        I am facing difficulty in generating the w= avefunction of a molecule containing Iodine, whose geometry optimizati= on and single point energy calculations were performed using gen keyword an= d generated Basis set (Def2-TPVZ) in Gaussian 16. When the same basis set was used to generate wavefunction the calculation got termi= nated with the following message

 Blank file name read.
 Error termination via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tu= e Nov 10 13:20:10 2020.

The Input file is copied below

%chk=3DMol.chk
# wb97xd/gen pseudo=3Dread output=3Dwfn

shelx

0 1

H     0
S   3   1.00
     34.0613410             &n= bsp;0.60251978D-02
      5.1235746             &n= bsp;0.45021094D-01
      1.1646626             &n= bsp;0.20189726
S   1   1.00
      0.32723041             1= .0000000
S   1   1.00
      0.10307241             1= .0000000
P   1   1.00
      0.8000000             &n= bsp;1.0000000
****
C     0
S   6   1.00
  13575.3496820              0.2224= 5814352D-03
   2035.2333680              0= .17232738252D-02
    463.22562359             0.8925= 5715314D-02
    131.20019598             0.3572= 7984502D-01
     42.853015891            0= .11076259931
     15.584185766            0= .24295627626
S   2   1.00
      6.2067138508           0.4144= 0263448
      2.5764896527           0.2374= 4968655
S   1   1.00
      0.57696339419          1.0000= 000
S   1   1.00
      0.22972831358          1.0000= 000
S   1   1.00
      0.95164440028D-01      1.0000000
P   4   1.00
     34.697232244            0= .53333657805D-02
      7.9582622826           0.3586= 4109092D-01
      2.3780826883           0.1421= 5873329
      0.81433208183          0.3427= 0471845
P   1   1.00
      0.28887547253           .4644= 5822433
P   1   1.00
      0.10056823671           .2495= 5789874
D   1   1.00
      1.09700000             1= .0000000
D   1   1.00
      0.31800000             1= .0000000
F   1   1.00
      0.76100000             1= .0000000
****
N     0
S   6   1.00
  19730.8006470              0.2188= 7984991D-03
   2957.8958745              0= .16960708803D-02
    673.22133595             0.8795= 4603538D-02
    190.68249494             0.3535= 9382605D-01
     62.295441898            0= .11095789217
     22.654161182            0= .24982972552
S   2   1.00
      8.9791477428           0.4062= 3896148
      3.6863002370           0.2433= 8217176
S   1   1.00
      0.84660076805          1.0000= 000
S   1   1.00
      0.33647133771          1.0000= 000
S   1   1.00
      0.13647653675          1.0000= 000
P   4   1.00
     49.200380510            0= .55552416751D-02
     11.346790537            0= .38052379723D-01
      3.4273972411           0.1495= 3671029
      1.1785525134           0.3494= 9305230
P   1   1.00
      0.41642204972           .4584= 3153697
P   1   1.00
      0.14260826011           .2442= 8771672
D   1   1.00
      1.65400000             1= .0000000
D   1   1.00
      0.46900000             1= .0000000
F   1   1.00
      1.09300000             1= .0000000
****
O     0
S   6   1.00
  27032.3826310              0.2172= 6302465D-03
   4052.3871392              0= .16838662199D-02
    922.32722710             0.8739= 5616265D-02
    261.24070989             0.3523= 9968808D-01
     85.354641351            0= .11153519115
     31.035035245            0= .25588953961
S   2   1.00
     12.260860728            0= .39768730901
      4.9987076005           0.2462= 7849430
S   1   1.00
      1.1703108158           1.0000= 000
S   1   1.00
      0.46474740994          1.0000= 000
S   1   1.00
      0.18504536357          1.0000= 000
P   4   1.00
     63.274954801            0= .60685103418D-02
     14.627049379            0= .41912575824D-01
      4.4501223456           0.1615= 3841088
      1.5275799647           0.3570= 6951311
P   1   1.00
      0.52935117943           .4479= 4207502
P   1   1.00
      0.17478421270           .2444= 6069663
D   1   1.00
      2.31400000             1= .0000000
D   1   1.00
      0.64500000             1= .0000000
F   1   1.00
      1.42800000             1= .0000000
****
S     0
S   7   1.00
  60700.9281040              0.5469= 5944225D-03
   9102.6106854              0= .42297224557D-02
   2071.4166009              0= .21747824159D-01
    586.02476821             0.8510= 0053589D-01
    190.55395021             0.2479= 9128459
     67.630384260            0= .46703640406
     25.127306905            0= .36434587550
S   3   1.00
    112.57463010             0.2167= 0040240D-01
     34.795554217            0= .93602301760D-01
      6.5115556215          -0.2606= 8001422
S   2   1.00
      3.2399032261           1.2842= 089435
      1.5477160881           0.6603= 6416584
S   1   1.00
      0.40541030112          1.0000= 000
S   1   1.00
      0.14550651059          1.0000= 000
P   5   1.00
    564.36716027             0.2479= 6796317D-02
    133.42624379             0.1967= 7930250D-01
     42.468271189            0= .89980008258D-01
     15.616527580            0= .25705880575
      6.1093988469           0.4351= 5167292
P   1   1.00
      2.4404160198            = .34883240595
P   1   1.00
      0.83882201296          1.0000= 000
P   1   1.00
      0.31288746900          1.0000= 000
P   1   1.00
      0.10770109004          1.0000= 000
D   2   1.00
      3.75600000             0= .20000000
      0.812000000            1= .00000000
D   1   1.00
      0.273000000            1= .0000000
F   1   1.00
      0.557000000            1= .0000000
****
I     0
S   5   1.00
   5899.5791533              0= .24188269271D-03
    898.54238765             0.1547= 4041742D-02
    200.37237912             0.4283= 6684457D-02
     31.418053840           -0.3941= 7936275D-01
     15.645987838            0= .96086691992
S   2   1.00
     11.815741857            0= .75961524091
      6.4614458287           0.4249= 5501835
S   1   1.00
      2.3838067579           1.0000= 000
S   1   1.00
      1.1712089662           1.0000= 000
S   1   1.00
      0.32115875757          1.0000= 000
S   1   1.00
      0.12387919364          1.0000= 000
P   4   1.00
     12.984316904           -0.4909= 6186164D-01
      3.6199503008           0.3891= 4432482
      2.0232273090           0.6561= 0817262
      1.0367490559           0.3180= 3551647
P   3   1.00
    197.30030547             0.7395= 1226905D-03
     20.061411349            0= .66168450008D-01
      9.7631460485          -0.2855= 4662348
P   1   1.00
      0.45937816000          1.0000= 000
P   1   1.00
      0.19116532928          1.0000= 000
P   1   1.00
      0.74878813023D-01      1.0000000
D   6   1.00
    119.12671745             0.8259= 6039573D-03
     33.404240134            0= .68377675770D-02
     17.805918203           -0.1030= 8158997D-01
      4.8990510353           0.2267= 0457658
      2.4516753106           0.4418= 0113937
      1.1820693432           0.3677= 5472225
D   1   1.00
      0.52923110068          1.0000= 000
D   1   1.00
      0.17000000000          1.0000= 000
F   1   1.00
      2.1800000             &n= bsp;1.0000000
F   1   1.00
      0.44141808             1= .0000000
****

I     0
I-ECP     3     28
f potential
  4
2     19.45860900           -21.84204000=
2     19.34926000           -28.46819100=
2      4.82376700            -= 0.24371300
2      4.88431500            -= 0.32080400
s-f potential
  7
2     40.01583500            49.994= 29300
2     17.42974700           281.02531700=
2      9.00548400            6= 1.57332600
2     19.45860900            21.842= 04000
2     19.34926000            28.468= 19100
2      4.82376700             = 0.24371300
2      4.88431500             = 0.32080400
p-f potential
  8
2     15.35546600            67.442= 84100
2     14.97183300           134.88113700=
2      8.96016400            1= 4.67505100
2      8.25909600            2= 9.37566600
2     19.45860900            21.842= 04000
2     19.34926000            28.468= 19100
2      4.82376700             = 0.24371300
2      4.88431500             = 0.32080400
d-f potential
  10
2     15.06890800            35.439= 52900
2     14.55532200            53.176= 05700
2      6.71864700             = 9.06719500
2      6.45639300            1= 3.20693700
2      1.19177900             = 0.08933500
2      1.29115700             = 0.05238000
2     19.45860900            21.842= 04000
2     19.34926000            28.468= 19100
2      4.82376700             = 0.24371300
2      4.88431500             = 0.32080400

Mol.wfn


Your help would be much appreciated. thanks in advance. 

Thanks and Regards
Deepu George









--_000_AM0PR02MB40368091EEF7EB00B2CC62D0AEE80AM0PR02MB4036eurp_-- From owner-chemistry@ccl.net Wed Nov 11 12:16:00 2020 From: "Irena Efremenko irena.efremenko|a|weizmann.ac.il" To: CCL Subject: CCL: Error in wavefunction generation Message-Id: <-54216-201111121446-23332-fmzZuN+0ToVi1dYFAsVp/A,+,server.ccl.net> X-Original-From: Irena Efremenko Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_6FFE5420C36E48C3943FA4F1E5533793weizmannacil_" Date: Wed, 11 Nov 2020 17:14:36 +0000 MIME-Version: 1.0 Sent to CCL by: Irena Efremenko [irena.efremenko]^[weizmann.ac.il] --_000_6FFE5420C36E48C3943FA4F1E5533793weizmannacil_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SW4gYWRkaXRpb246IHRoZSBlcnJvciBtZXNzYWdlIGlzICJCbGFuayBmaWxlIG5hbWUgcmVhZC4i DQpJdCBsb29rcyBsaWtlIHlvdSBoYXZlIHR3byBibGFuayBsaW5lcyBhYm92ZSBsaW5lIOKAnE1v bC53Zm7igJ0sIHNob3VsZCBiZSBvbmUgYmxhbmsgbGluZQ0KDQpPbiBOb3YgMTEsIDIwMjAsIGF0 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