From owner-chemistry@ccl.net Wed Nov 11 03:41:00 2020
From: "Norrby, Per-Ola Per-Ola.Norrby#astrazeneca.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL:G: Question: "Low-spin" AFM complex in Gaussian
Message-Id: <-54211-201111015759-15585-ZS5iFFxIMXcmmgPESVy0tg ~~ server.ccl.net>
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Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby],[astrazeneca.com]
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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 <owner-ch=
emistry+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 <Per-Ola.Norrby|astrazeneca.com>
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/<https://gaussian.com/a=
fc> - 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
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<p class=3D"MsoNormal">Dear Lenka,<o:p></o:p></p>
<p class=3D"MsoNormal"><o:p> </o:p></p>
<p class=3D"MsoNormal">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.<o:p></o:p></p>
<p class=3D"MsoNormal"><o:p> </o:p></p>
<p class=3D"MsoNormal">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.<o:p></o:p></p>
<p class=3D"MsoNormal"><o:p> </o:p></p>
<p class=3D"MsoNormal">Best regards,<o:p></o:p></p>
<p class=3D"MsoNormal"><o:p> </o:p></p>
<p class=3D"MsoNormal">Per-Ola<o:p></o:p></p>
<p class=3D"MsoNormal"><o:p> </o:p></p>
<div>
<div style=3D"border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm =
0cm 0cm">
<p class=3D"MsoNormal"><b>From:</b> owner-chemistry+per-ola.norrby=3D=3Dast=
razeneca.com|ccl.net <owner-chemistry+per-ola.norrby=3D=3Dastrazeneca.co=
m|ccl.net>
<b>On Behalf Of </b>Lenka Kubickova kubickol%x%fzu.cz<br>
<b>Sent:</b> den 10 november 2020 11:15<br>
<b>To:</b> Norrby, Per-Ola <Per-Ola.Norrby|astrazeneca.com><br>
<b>Subject:</b> CCL:G: Question: "Low-spin" AFM complex in Gaussi=
an<o:p></o:p></p>
</div>
</div>
<p class=3D"MsoNormal"><o:p> </o:p></p>
<p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt"><br>
Sent to CCL by: "Lenka Kubickova" [kubickol*o*fzu.cz]<br>
Dear colleagues, I would like to ask you for help. <br>
<br>
I have been trying to calculate the energy of a binuclear Cr(II) <br>
organometallic complex, where the Cr(II) atoms are connected via hydride <b=
r>
bridges, to determine the spin state and exchange coupling constant. <br>
In these complexes, Cr(II) can exist either in a "high-spin" stat=
e with 4 <br>
unpaired d-electrons (S =3D 2), or in a "low-spin" state with 2 p=
aired and <br>
2 unpaired electrons (S =3D 1). I have calculated the energies of the <br>
former for ferromagnetic (multiplicity M =3D 9) and antiferromagnetic (M =
=3D <br>
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 <br>
antiferromagnetic coupling of the Cr(II) with spins S =3D 1, the <br>
calculation converges to the antiferromagnetic high-spin solution with Cr <=
br>
spins S =3D 2. <br>
<br>
Please, do you have any idea how to persuade Gaussian to stick to the <br>
"low-spin" solution?<br>
<br>
I use unrestricted broken-symmetry DFT in Gaussian 16 and basically <br>
follow the instructions in <a href=3D"https://gaussian.com/afc">
https://gaussian.com/afc/</a> - start from <br>
experimental geometry (or optimized from the ferromagnetic case), divide <b=
r>
the molecule into 4 fragments (2x(Cr+ligands), 2x(H- bridge)), create a <br=
>
guess, and use the created checkpoint in follow-up optimizations. The <br>
first rows of the guess look like this (leaving out the basis definitions <=
br>
for C, H, and Cr at the end):<br>
<br>
%chk=3Dcomplex.chk<br>
%nprocshared=3D4<br>
%mem=3D4GB<br>
# ub3lyp/gen pseudo=3Dcards guess=3D(fragment=3D4,only)<br>
<br>
Unrestricted 18134o<br>
<br>
0 1 1 3 1 -3 -1 1 -1 1<br>
C(Fragment=3D2) 16.75200000 9.35300000 2.77500000<br>
..<br>
<br>
The follow-up optimization, which then converges to the "unwanted"=
; high-<br>
spin solution:<br>
<br>
%chk=3Dcomplex.chk<br>
%nproc=3D4<br>
%mem=3D8GB<br>
#ub3lyp/gen opt freq scf=3Dxqc guess=3Dread geom=3Dallcheck pseudo=3Dcards<=
br>
<br>
..<br>
<br>
Already applying the stable=3Dopt calculation on the generated guess <br>
provides the high-spin AFM solution. The above-mentioned input lines <br>
worked well with the ferromagnetic "low-spin" case, I don't under=
stand <br>
why changing just a sign of the multiplicity of one fragment changes the <b=
r>
output so dramatically... <br>
Moreover, we know from magnetic measurements that this complex is <br>
antiferromagnetic and the XRD structure is closer to the "low-spin&quo=
t; FM <br>
geometry, so the solution I am not able to get with the calculations <br>
sketched above might be indeed the right one. <br>
Please, I would be really grateful if anyone has any idea how to solve <br>
this trouble...<br>
<br>
Many thanks and best wishes of good health to everyone<br>
Lenka Kubickova<br>
kubickol ~ fzu.cz<br>
<br>
<br>
<br>
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From owner-chemistry@ccl.net Wed Nov 11 08:38:00 2020
From: "Deepu George deepugeorge16:iisertvm.ac.in" <owner-chemistry(0)server.ccl.net>
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 <deepugeorge16###iisertvm.ac.in>
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
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--0000000000002c59b905b3d4dac6--
From owner-chemistry@ccl.net Wed Nov 11 09:52:00 2020
From: "kk.govender_._gmail.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL:G: Error in wavefunction generation
Message-Id: <-54213-201111094954-5338-NM+zviJIZc73rzhPZw5xfg%server.ccl.net>
X-Original-From: <kk.govender(-)gmail.com>
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Date: Wed, 11 Nov 2020 16:49:40 +0200
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Sent to CCL by: [kk.govender{:}gmail.com]
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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 =
<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
=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
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<o:shapelayout v:ext=3D"edit">
<o:idmap v:ext=3D"edit" data=3D"1" />
</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US =
link=3D"#0563C1" vlink=3D"#954F72"><div class=3DWordSection1><p =
class=3DMsoNormal>Dear Deepu,<o:p></o:p></p><p =
class=3DMsoNormal><o:p> </o:p></p><p class=3DMsoNormal>It would =
appear as though you do not have any geometry specifications for your =
system.<o:p></o:p></p><p class=3DMsoNormal>I see that you go straight to =
providing the pseudopotentials with no coordinates.<o:p></o:p></p><p =
class=3DMsoNormal>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<o:p></o:p></p><p =
class=3DMsoNormal><o:p> </o:p></p><p =
class=3DMsoNormal>Regards,<o:p></o:p></p><p =
class=3DMsoNormal>Krishna<o:p></o:p></p><p =
class=3DMsoNormal><o:p> </o:p></p><p class=3DMsoNormal><b>From:</b> =
owner-chemistry+kk.govender=3D=3Dgmail.com*ccl.net =
<owner-chemistry+kk.govender=3D=3Dgmail.com*ccl.net> <b>On Behalf =
Of </b>Deepu George deepugeorge16:iisertvm.ac.in<br><b>Sent:</b> =
Wednesday, November 11, 2020 3:33 PM<br><b>To:</b> Govender, Krishna =
Kuben <kk.govender*gmail.com><br><b>Subject:</b> CCL:G: =
Error in wavefunction generation<o:p></o:p></p><p =
class=3DMsoNormal><o:p> </o:p></p><div><p class=3DMsoNormal>Hi =
All,<o:p></o:p></p><div><p class=3DMsoNormal> =
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<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal> Blank file name read.<br> Error termination =
via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tue Nov 10 13:20:10 =
2020.<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal>The Input file is copied =
below<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal>%chk=3DMol.chk<br># wb97xd/gen pseudo=3Dread =
output=3Dwfn<br><br>shelx<br><br>0 1<o:p></o:p></p></div><div><p =
class=3DMsoNormal><br>H 0<br>S 3 =
1.00<br> 34.0613410 =
0.60251978D-02<br> 5.1235746 =
0.45021094D-01<br> =
1.1646626 =
0.20189726<br>S 1 1.00<br> =
0.32723041 1.0000000<br>S =
1 1.00<br> 0.10307241 =
1.0000000<br>P 1 =
1.00<br> 0.8000000 =
1.0000000<br>****<br>C 0<br>S 6 =
1.00<br> 13575.3496820 =
0.22245814352D-03<br> 2035.2333680 =
0.17232738252D-02<br> =
463.22562359 =
0.89255715314D-02<br> 131.20019598 =
0.35727984502D-01<br> =
42.853015891 =
0.11076259931<br> 15.584185766 =
0.24295627626<br>S 2 =
1.00<br> 6.2067138508 =
0.41440263448<br> 2.5764896527 =
0.23744968655<br>S 1 1.00<br> =
0.57696339419 =
1.0000000<br>S 1 1.00<br> =
0.22972831358 1.0000000<br>S 1 =
1.00<br> 0.95164440028D-01 =
1.0000000<br>P 4 1.00<br> =
34.697232244 =
0.53333657805D-02<br> 7.9582622826 =
0.35864109092D-01<br> =
2.3780826883 0.14215873329<br> =
0.81433208183 =
0.34270471845<br>P 1 1.00<br> =
0.28887547253 .46445822433<br>P =
1 1.00<br> 0.10056823671 =
.24955789874<br>D 1 1.00<br> =
1.09700000 =
1.0000000<br>D 1 1.00<br> 0.31800000 =
1.0000000<br>F 1 =
1.00<br> 0.76100000 =
1.0000000<br>****<br>N 0<br>S 6 =
1.00<br> 19730.8006470 =
0.21887984991D-03<br> 2957.8958745 =
0.16960708803D-02<br> =
673.22133595 =
0.87954603538D-02<br> 190.68249494 =
0.35359382605D-01<br> =
62.295441898 =
0.11095789217<br> 22.654161182 =
0.24982972552<br>S 2 =
1.00<br> 8.9791477428 =
0.40623896148<br> 3.6863002370 =
0.24338217176<br>S 1 1.00<br> =
0.84660076805 =
1.0000000<br>S 1 1.00<br> =
0.33647133771 1.0000000<br>S 1 =
1.00<br> 0.13647653675 =
1.0000000<br>P 4 1.00<br> =
49.200380510 =
0.55552416751D-02<br> 11.346790537 =
0.38052379723D-01<br> =
3.4273972411 =
0.14953671029<br> 1.1785525134 =
0.34949305230<br>P 1 1.00<br> =
0.41642204972 =
.45843153697<br>P 1 1.00<br> =
0.14260826011 .24428771672<br>D =
1 1.00<br> 1.65400000 =
1.0000000<br>D 1 =
1.00<br> 0.46900000 =
1.0000000<br>F 1 1.00<br> =
1.09300000 =
1.0000000<br>****<br>O 0<br>S 6 =
1.00<br> 27032.3826310 =
0.21726302465D-03<br> 4052.3871392 =
0.16838662199D-02<br> =
922.32722710 =
0.87395616265D-02<br> 261.24070989 =
0.35239968808D-01<br> =
85.354641351 =
0.11153519115<br> 31.035035245 =
0.25588953961<br>S 2 =
1.00<br> 12.260860728 =
0.39768730901<br> 4.9987076005 =
0.24627849430<br>S 1 =
1.00<br> 1.1703108158 =
1.0000000<br>S 1 1.00<br> =
0.46474740994 1.0000000<br>S 1 =
1.00<br> 0.18504536357 =
1.0000000<br>P 4 1.00<br> =
63.274954801 =
0.60685103418D-02<br> 14.627049379 =
0.41912575824D-01<br> =
4.4501223456 =
0.16153841088<br> 1.5275799647 =
0.35706951311<br>P 1 1.00<br> =
0.52935117943 =
.44794207502<br>P 1 1.00<br> =
0.17478421270 .24446069663<br>D =
1 1.00<br> 2.31400000 =
1.0000000<br>D 1 =
1.00<br> 0.64500000 =
1.0000000<br>F 1 1.00<br> =
1.42800000 =
1.0000000<br>****<br>S 0<br>S 7 =
1.00<br> 60700.9281040 =
0.54695944225D-03<br> 9102.6106854 =
0.42297224557D-02<br> =
2071.4166009 =
0.21747824159D-01<br> 586.02476821 =
0.85100053589D-01<br> =
190.55395021 =
0.24799128459<br> 67.630384260 =
0.46703640406<br> 25.127306905 =
0.36434587550<br>S 3 =
1.00<br> 112.57463010 =
0.21670040240D-01<br> 34.795554217 =
0.93602301760D-01<br> =
6.5115556215 =
-0.26068001422<br>S 2 1.00<br> =
3.2399032261 1.2842089435<br> =
1.5477160881 =
0.66036416584<br>S 1 1.00<br> =
0.40541030112 1.0000000<br>S 1 =
1.00<br> 0.14550651059 =
1.0000000<br>P 5 1.00<br> =
564.36716027 =
0.24796796317D-02<br> 133.42624379 =
0.19677930250D-01<br> =
42.468271189 =
0.89980008258D-01<br> 15.616527580 =
0.25705880575<br> =
6.1093988469 0.43515167292<br>P =
1 1.00<br> 2.4404160198 =
.34883240595<br>P 1 =
1.00<br> 0.83882201296 =
1.0000000<br>P 1 1.00<br> =
0.31288746900 1.0000000<br>P 1 =
1.00<br> 0.10770109004 =
1.0000000<br>D 2 1.00<br> =
3.75600000 =
0.20000000<br> 0.812000000 =
1.00000000<br>D 1 1.00<br> =
0.273000000 =
1.0000000<br>F 1 1.00<br> =
0.557000000 =
1.0000000<br>****<br>I 0<br>S 5 =
1.00<br> 5899.5791533 =
0.24188269271D-03<br> 898.54238765 =
0.15474041742D-02<br> =
200.37237912 =
0.42836684457D-02<br> 31.418053840 =
-0.39417936275D-01<br> =
15.645987838 =
0.96086691992<br>S 2 1.00<br> =
11.815741857 =
0.75961524091<br> 6.4614458287 =
0.42495501835<br>S 1 1.00<br> =
2.3838067579 =
1.0000000<br>S 1 1.00<br> 1.1712089662 =
1.0000000<br>S 1 =
1.00<br> 0.32115875757 =
1.0000000<br>S 1 1.00<br> =
0.12387919364 1.0000000<br>P 4 =
1.00<br> 12.984316904 =
-0.49096186164D-01<br> 3.6199503008 =
0.38914432482<br> =
2.0232273090 0.65610817262<br> =
1.0367490559 =
0.31803551647<br>P 3 1.00<br> 197.30030547 =
0.73951226905D-03<br> =
20.061411349 =
0.66168450008D-01<br> 9.7631460485 =
-0.28554662348<br>P 1 =
1.00<br> 0.45937816000 =
1.0000000<br>P 1 1.00<br> =
0.19116532928 1.0000000<br>P 1 =
1.00<br> 0.74878813023D-01 =
1.0000000<br>D 6 1.00<br> 119.12671745 =
0.82596039573D-03<br> =
33.404240134 =
0.68377675770D-02<br> 17.805918203 =
-0.10308158997D-01<br> =
4.8990510353 0.22670457658<br> =
2.4516753106 =
0.44180113937<br> 1.1820693432 =
0.36775472225<br>D 1 1.00<br> =
0.52923110068 1.0000000<br>D =
1 1.00<br> 0.17000000000 =
1.0000000<br>F 1 1.00<br> =
2.1800000 =
1.0000000<br>F 1 1.00<br> =
0.44141808 =
1.0000000<br>****<br><br>I 0<br>I-ECP 3 =
28<br>f potential<br> 4<br>2 =
19.45860900 -21.84204000<br>2 =
19.34926000 -28.46819100<br>2 =
4.82376700 =
-0.24371300<br>2 4.88431500 =
-0.32080400<br>s-f potential<br> 7<br>2 =
40.01583500 =
49.99429300<br>2 17.42974700 =
281.02531700<br>2 9.00548400 =
61.57332600<br>2 =
19.45860900 21.84204000<br>2 =
19.34926000 =
28.46819100<br>2 4.82376700 =
0.24371300<br>2 =
4.88431500 =
0.32080400<br>p-f potential<br> 8<br>2 15.35546600 =
67.44284100<br>2 =
14.97183300 134.88113700<br>2 =
8.96016400 =
14.67505100<br>2 8.25909600 =
29.37566600<br>2 19.45860900 =
21.84204000<br>2 =
19.34926000 28.46819100<br>2 =
4.82376700 =
0.24371300<br>2 4.88431500 =
0.32080400<br>d-f potential<br> 10<br>2 =
15.06890800 =
35.43952900<br>2 14.55532200 =
53.17605700<br>2 6.71864700 =
9.06719500<br>2 =
6.45639300 =
13.20693700<br>2 1.19177900 =
0.08933500<br>2 =
1.29115700 =
0.05238000<br>2 19.45860900 =
21.84204000<br>2 19.34926000 =
28.46819100<br>2 =
4.82376700 =
0.24371300<br>2 4.88431500 =
0.32080400<o:p></o:p></p></div><div><p =
class=3DMsoNormal><br>Mol.wfn<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal>Your help would be much appreciated. thanks in =
advance. <o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal>Thanks and Regards<o:p></o:p></p></div><div><p =
class=3DMsoNormal>Deepu George<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div><div><p =
class=3DMsoNormal><o:p> </o:p></p></div></div></div></body></html>
------=_NextPart_000_0056_01D6B84A.A72D41A0--
From owner-chemistry@ccl.net Wed Nov 11 10:53:00 2020
From: "Dorine Vidal dvidal**chemcomp.com" <owner-chemistry|*|server.ccl.net>
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" <dvidal.:.chemcomp.com>
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" <owner-chemistry[*]server.ccl.net>
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?=
<jurgen.grafenstein- -chem.gu.se>
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 <owner-che=
mistry+jurgen.grafenstein=3D=3Dchem.gu.se(~)ccl.net> on behalf of Deepu Georg=
e 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 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_
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<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dwindows-1=
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<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
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Dear Deepu,</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
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.</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
Best regards,</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
J=FCrgen Gr=E4fenstein</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
____</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
University of Gothenburg</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
Department of Chemistry and Molecular Biology</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
SE-412 96 Gothenburg, Sweden<br>
</div>
<div id=3D"appendonsend"></div>
<hr style=3D"display:inline-block;width:98%" tabindex=3D"-1">
<div id=3D"divRplyFwdMsg" dir=3D"ltr"><font face=3D"Calibri, sans-serif" st=
yle=3D"font-size:11pt" color=3D"#000000"><b>From:</b> 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><br>
<b>Sent:</b> Wednesday, November 11, 2020 2:33 PM<br>
<b>To:</b> J=FCrgen Gr=E4fenstein <jurgen.grafenstein(~)chem.gu.se><br>
<b>Subject:</b> CCL:G: Error in wavefunction generation</font>
<div> </div>
</div>
<div>
<div dir=3D"ltr">Hi All,
<div> 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</div>
<div><br>
</div>
<div> Blank file name read.<br>
Error termination via Lnk1e in /opt/apps/gaussian/g16/l9999.exe at Tu=
e Nov 10 13:20:10 2020.<br>
</div>
<div><br>
</div>
<div>The Input file is copied below</div>
<div><br>
</div>
<div>%chk=3DMol.chk<br>
# wb97xd/gen pseudo=3Dread output=3Dwfn<br>
<br>
shelx<br>
<br>
0 1</div>
<div><br>
H 0<br>
S 3 1.00<br>
34.0613410 &n=
bsp;0.60251978D-02<br>
5.1235746 &n=
bsp;0.45021094D-01<br>
1.1646626 &n=
bsp;0.20189726<br>
S 1 1.00<br>
0.32723041 1=
.0000000<br>
S 1 1.00<br>
0.10307241 1=
.0000000<br>
P 1 1.00<br>
0.8000000 &n=
bsp;1.0000000<br>
****<br>
C 0<br>
S 6 1.00<br>
13575.3496820 0.2224=
5814352D-03<br>
2035.2333680 0=
.17232738252D-02<br>
463.22562359 0.8925=
5715314D-02<br>
131.20019598 0.3572=
7984502D-01<br>
42.853015891 0=
.11076259931<br>
15.584185766 0=
.24295627626<br>
S 2 1.00<br>
6.2067138508 0.4144=
0263448<br>
2.5764896527 0.2374=
4968655<br>
S 1 1.00<br>
0.57696339419 1.0000=
000<br>
S 1 1.00<br>
0.22972831358 1.0000=
000<br>
S 1 1.00<br>
0.95164440028D-01 1.0000000<br>
P 4 1.00<br>
34.697232244 0=
.53333657805D-02<br>
7.9582622826 0.3586=
4109092D-01<br>
2.3780826883 0.1421=
5873329<br>
0.81433208183 0.3427=
0471845<br>
P 1 1.00<br>
0.28887547253 .4644=
5822433<br>
P 1 1.00<br>
0.10056823671 .2495=
5789874<br>
D 1 1.00<br>
1.09700000 1=
.0000000<br>
D 1 1.00<br>
0.31800000 1=
.0000000<br>
F 1 1.00<br>
0.76100000 1=
.0000000<br>
****<br>
N 0<br>
S 6 1.00<br>
19730.8006470 0.2188=
7984991D-03<br>
2957.8958745 0=
.16960708803D-02<br>
673.22133595 0.8795=
4603538D-02<br>
190.68249494 0.3535=
9382605D-01<br>
62.295441898 0=
.11095789217<br>
22.654161182 0=
.24982972552<br>
S 2 1.00<br>
8.9791477428 0.4062=
3896148<br>
3.6863002370 0.2433=
8217176<br>
S 1 1.00<br>
0.84660076805 1.0000=
000<br>
S 1 1.00<br>
0.33647133771 1.0000=
000<br>
S 1 1.00<br>
0.13647653675 1.0000=
000<br>
P 4 1.00<br>
49.200380510 0=
.55552416751D-02<br>
11.346790537 0=
.38052379723D-01<br>
3.4273972411 0.1495=
3671029<br>
1.1785525134 0.3494=
9305230<br>
P 1 1.00<br>
0.41642204972 .4584=
3153697<br>
P 1 1.00<br>
0.14260826011 .2442=
8771672<br>
D 1 1.00<br>
1.65400000 1=
.0000000<br>
D 1 1.00<br>
0.46900000 1=
.0000000<br>
F 1 1.00<br>
1.09300000 1=
.0000000<br>
****<br>
O 0<br>
S 6 1.00<br>
27032.3826310 0.2172=
6302465D-03<br>
4052.3871392 0=
.16838662199D-02<br>
922.32722710 0.8739=
5616265D-02<br>
261.24070989 0.3523=
9968808D-01<br>
85.354641351 0=
.11153519115<br>
31.035035245 0=
.25588953961<br>
S 2 1.00<br>
12.260860728 0=
.39768730901<br>
4.9987076005 0.2462=
7849430<br>
S 1 1.00<br>
1.1703108158 1.0000=
000<br>
S 1 1.00<br>
0.46474740994 1.0000=
000<br>
S 1 1.00<br>
0.18504536357 1.0000=
000<br>
P 4 1.00<br>
63.274954801 0=
.60685103418D-02<br>
14.627049379 0=
.41912575824D-01<br>
4.4501223456 0.1615=
3841088<br>
1.5275799647 0.3570=
6951311<br>
P 1 1.00<br>
0.52935117943 .4479=
4207502<br>
P 1 1.00<br>
0.17478421270 .2444=
6069663<br>
D 1 1.00<br>
2.31400000 1=
.0000000<br>
D 1 1.00<br>
0.64500000 1=
.0000000<br>
F 1 1.00<br>
1.42800000 1=
.0000000<br>
****<br>
S 0<br>
S 7 1.00<br>
60700.9281040 0.5469=
5944225D-03<br>
9102.6106854 0=
.42297224557D-02<br>
2071.4166009 0=
.21747824159D-01<br>
586.02476821 0.8510=
0053589D-01<br>
190.55395021 0.2479=
9128459<br>
67.630384260 0=
.46703640406<br>
25.127306905 0=
.36434587550<br>
S 3 1.00<br>
112.57463010 0.2167=
0040240D-01<br>
34.795554217 0=
.93602301760D-01<br>
6.5115556215 -0.2606=
8001422<br>
S 2 1.00<br>
3.2399032261 1.2842=
089435<br>
1.5477160881 0.6603=
6416584<br>
S 1 1.00<br>
0.40541030112 1.0000=
000<br>
S 1 1.00<br>
0.14550651059 1.0000=
000<br>
P 5 1.00<br>
564.36716027 0.2479=
6796317D-02<br>
133.42624379 0.1967=
7930250D-01<br>
42.468271189 0=
.89980008258D-01<br>
15.616527580 0=
.25705880575<br>
6.1093988469 0.4351=
5167292<br>
P 1 1.00<br>
2.4404160198 =
.34883240595<br>
P 1 1.00<br>
0.83882201296 1.0000=
000<br>
P 1 1.00<br>
0.31288746900 1.0000=
000<br>
P 1 1.00<br>
0.10770109004 1.0000=
000<br>
D 2 1.00<br>
3.75600000 0=
.20000000<br>
0.812000000 1=
.00000000<br>
D 1 1.00<br>
0.273000000 1=
.0000000<br>
F 1 1.00<br>
0.557000000 1=
.0000000<br>
****<br>
I 0<br>
S 5 1.00<br>
5899.5791533 0=
.24188269271D-03<br>
898.54238765 0.1547=
4041742D-02<br>
200.37237912 0.4283=
6684457D-02<br>
31.418053840 -0.3941=
7936275D-01<br>
15.645987838 0=
.96086691992<br>
S 2 1.00<br>
11.815741857 0=
.75961524091<br>
6.4614458287 0.4249=
5501835<br>
S 1 1.00<br>
2.3838067579 1.0000=
000<br>
S 1 1.00<br>
1.1712089662 1.0000=
000<br>
S 1 1.00<br>
0.32115875757 1.0000=
000<br>
S 1 1.00<br>
0.12387919364 1.0000=
000<br>
P 4 1.00<br>
12.984316904 -0.4909=
6186164D-01<br>
3.6199503008 0.3891=
4432482<br>
2.0232273090 0.6561=
0817262<br>
1.0367490559 0.3180=
3551647<br>
P 3 1.00<br>
197.30030547 0.7395=
1226905D-03<br>
20.061411349 0=
.66168450008D-01<br>
9.7631460485 -0.2855=
4662348<br>
P 1 1.00<br>
0.45937816000 1.0000=
000<br>
P 1 1.00<br>
0.19116532928 1.0000=
000<br>
P 1 1.00<br>
0.74878813023D-01 1.0000000<br>
D 6 1.00<br>
119.12671745 0.8259=
6039573D-03<br>
33.404240134 0=
.68377675770D-02<br>
17.805918203 -0.1030=
8158997D-01<br>
4.8990510353 0.2267=
0457658<br>
2.4516753106 0.4418=
0113937<br>
1.1820693432 0.3677=
5472225<br>
D 1 1.00<br>
0.52923110068 1.0000=
000<br>
D 1 1.00<br>
0.17000000000 1.0000=
000<br>
F 1 1.00<br>
2.1800000 &n=
bsp;1.0000000<br>
F 1 1.00<br>
0.44141808 1=
.0000000<br>
****<br>
<br>
I 0<br>
I-ECP 3 28<br>
f potential<br>
4<br>
2 19.45860900 -21.84204000=
<br>
2 19.34926000 -28.46819100=
<br>
2 4.82376700 -=
0.24371300<br>
2 4.88431500 -=
0.32080400<br>
s-f potential<br>
7<br>
2 40.01583500 49.994=
29300<br>
2 17.42974700 281.02531700=
<br>
2 9.00548400 6=
1.57332600<br>
2 19.45860900 21.842=
04000<br>
2 19.34926000 28.468=
19100<br>
2 4.82376700 =
0.24371300<br>
2 4.88431500 =
0.32080400<br>
p-f potential<br>
8<br>
2 15.35546600 67.442=
84100<br>
2 14.97183300 134.88113700=
<br>
2 8.96016400 1=
4.67505100<br>
2 8.25909600 2=
9.37566600<br>
2 19.45860900 21.842=
04000<br>
2 19.34926000 28.468=
19100<br>
2 4.82376700 =
0.24371300<br>
2 4.88431500 =
0.32080400<br>
d-f potential<br>
10<br>
2 15.06890800 35.439=
52900<br>
2 14.55532200 53.176=
05700<br>
2 6.71864700 =
9.06719500<br>
2 6.45639300 1=
3.20693700<br>
2 1.19177900 =
0.08933500<br>
2 1.29115700 =
0.05238000<br>
2 19.45860900 21.842=
04000<br>
2 19.34926000 28.468=
19100<br>
2 4.82376700 =
0.24371300<br>
2 4.88431500 =
0.32080400</div>
<div><br>
Mol.wfn</div>
<div><br>
</div>
<div><br>
</div>
<div>Your help would be much appreciated. thanks in advance. <br>
</div>
<div><br>
</div>
<div>Thanks and Regards</div>
<div>Deepu George</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</body>
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--_000_AM0PR02MB40368091EEF7EB00B2CC62D0AEE80AM0PR02MB4036eurp_--
From owner-chemistry@ccl.net Wed Nov 11 12:16:00 2020
From: "Irena Efremenko irena.efremenko|a|weizmann.ac.il" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Error in wavefunction generation
Message-Id: <-54216-201111121446-23332-fmzZuN+0ToVi1dYFAsVp/A,+,server.ccl.net>
X-Original-From: Irena Efremenko <irena.efremenko() weizmann.ac.il>
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_
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