CCL: Opt Ir
- From: <eurisco1 . pochta.ru>
- Subject: CCL: Opt Ir
- Date: Tue, 3 Jan 2012 18:43:00 +0400
Sent to CCL by: [eurisco1=pochta.ru]
Dear Enrico,
Once more suggestions related to your input fule and input kindly
provided
by Mr. Quartarolo Domenico:
1) you don't need geom=connectivity if you use quantum chemical
methods.
Moreover this keyword is excess if you don't provide the connectivity
information.
2) I would suggest to use %mem and %nproc keywords to manage with RAM
and
number of cores which are available to the job execution. It will be
more
effective way to achieve results.
I hope that it will be helpful.
Sincerely,
Ol Ga
PS: Happy New Year and Happy Computing!
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From: quartarolo.:.unical.it
Sent: Monday, January 02, 2012 12:20 AM
To: Ga, Ol
Subject: CCL: Opt Ir
Sent to CCL by: quartarolo()unical.it
Hi Enrico,
the basis set you specified for H, C, N is actually the 6-311G** (not
the 6-31G**)
Try this more simplified input, it should run correctly:
%chk=C:\Users\Enrico D\Desktop\untitled.chk
# opt b3lyp/gen geom=connectivity pop=readradii pseudo=read
Title Card Required
0 2
C 4.52524339 -0.09789019 2.09918254
C 3.58526629 -0.89810430 2.66166782
C 2.16060863 -0.87790671 2.08644558
N 1.89131084 -0.10912498 1.06781310
C 2.87063215 0.79462362 0.50077553
C 4.14433529 0.82203192 0.93328089
C 2.36495899 -1.07611783 -1.73532275
C 3.07282971 -2.04729069 -2.35808347
C 2.67158031 -3.52286997 -2.16711577
C 1.63540872 -3.82039466 -1.35136189
C 0.92544191 -2.66284087 -0.61696888
N 1.25038260 -1.42865530 -0.84065937
C 2.27458504 1.68822117 -0.59281571
C -0.17709921 -2.84028339 0.44788877
N 1.02790642 1.46791074 -0.85299512
C 0.27047404 2.31633228 -1.78632456
C 0.88180505 3.34262513 -2.42805988
C 2.39321155 3.57664864 -2.19460938
C 3.05829404 2.78634339 -1.33361539
C -0.70639411 -4.02371643 0.81746027
C -1.78308419 -4.02577927 1.91154722
C -2.14598961 -2.83846944 2.46041817
C -1.48703818 -1.52572133 1.96649518
N -0.61883464 -1.57713716 1.02721368
C 0.00317921 2.59457560 1.23445649
C -2.00068776 -1.75537921 -1.15250447
C -3.30959452 -2.04007365 -1.42630746
C -4.39639936 -0.99840846 -1.14450162
C -4.01934124 0.21259440 -0.68009321
C -2.53701277 0.45101721 -0.34391680
N -1.64496872 -0.46292074 -0.54224945
C -2.00436700 1.75465046 0.25497495
N -0.63235221 1.64078279 0.63043748
C -2.70806131 2.89722014 0.42202369
C -1.98581367 4.09670511 1.03068660
C -0.69970689 3.95276783 1.43536085
Ir 0.20196186 -0.05942432 0.09007759
C -2.69947791 5.44015676 1.17583915
C -5.88263065 -1.31768418 -1.36582379
H 5.52477236 -0.10493351 2.46044743
H 3.82649437 -1.53664648 3.48829239
H 1.39634830 -1.49388882 2.50469339
H 4.86806643 1.45044888 0.47625965
H 2.62364433 -0.04867091 -1.88561675
H 3.89418142 -1.79329586 -2.99220542
H 3.19397990 -4.30229742 -2.68511152
H 1.31721395 -4.83716921 -1.22805178
H -0.75919384 2.12854818 -1.96194227
H 0.32981645 3.98394670 -3.08566184
H 2.89570579 4.35974192 -2.70595458
H 4.11516211 2.92237061 -1.16173806
H -0.37737595 -4.93096285 0.36873421
H -2.24265851 -4.93827433 2.22891500
H -2.87415955 -2.81220394 3.23922825
H -1.73922652 -0.58965493 2.38944166
H 0.99228408 2.44563809 1.55899263
H -1.24456564 -2.47342388 -1.35666764
H -3.57950279 -2.99553077 -1.82065418
H -4.73714534 0.98963747 -0.54389424
H -3.73623277 2.96959671 0.13831815
H -0.17656624 4.76521447 1.88674474
H -2.29104719 5.95573156 2.01578638
H -2.56726005 6.03898443 0.29550235
H -3.73804492 5.25603739 1.33016926
H -6.40412091 -0.42280596 -1.63561403
H -5.98729174 -2.03846204 -2.15247805
H -6.28981462 -1.71557160 -0.46128773
H C N 0
6-311G**
****
Ir 0
LANL2DZ
****
Ir 0
LANL2DZ
Ir 0.82
best regards
Quartarolo Domenico
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