CCL:G: G03 Input- Syntax error



 Sent to CCL by: "Ol  Ga" [eurisco1*pochta.ru]
 Dear Marc Walter!
 Correct input in Your case  is test job  356 from Gaussian tests. As you can see
 below You need delete blank lines and type in the end of job
 description of pseudopotentials and atoms.
 #p b3pw91/gen pseudo=read fopt freq
 Gaussian Test Job 357 (Part 2):
 PbCl4 LANL2+SHC with f functions
 0,1
 Pb
 Cl,1,R
 Cl,1,R,2,T
 Cl,1,R,2,T,3,T,1
 Cl,1,R,2,T,3,T,-1
 R=2.32946251
 T=109.47122063
 Pb 0
 LANL2DZ
 f 1 1.0
 0.3 1.0
 ****
 Cl 0
 SHC
 f 1 1.0
 0.6 1.0
 ****
 Pb 0
 LANL2DZ
 Cl 0
 SHC
 ----- Original Message -----
 > From: "Marc Walter mdwalter],[email.unc.edu"
 <owner-chemistry*o*ccl.net>
 To: "Ga, Ol " <eurisco1*o*pochta.ru>
 Sent: Monday, July 14, 2008 6:16 AM
 Subject: CCL:G: G03 Input- Syntax error
 >
 >
 > Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu]
 > Dear CCLers,
 >
 > I try to calculate an organo-iron complex using Gaussian03 using the
 > following input. However, even after several modification the only
 > message I received was "A SYNTAX ERROR WAS DETECTED IN THE INPUT
 LINE".
 > I also changed the basis set and pseudopotentials for Fe
 > to LANL2DZ, but no improvement.
 >
 > Thanks in advance and your input is very much appreciated.
 >
 > Best regards,
 >
 > Marc Walter
 >
 >
 >
 >
 > #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO
 >
 >   nitrido
 >
 >   0 1
 >   H        3.83027        1.18317       -3.86103
 >   H        2.86693       -1.00923       -3.79748
 >   ... more coordinates
 >   H        1.52680        1.90455        3.68402
 >   H       -2.84537       -0.27327        4.02218
 >
 > C H N
 > 6-31G(d,p)
 > ****
 >
 > FE     0
 > S     3     1.00
 >             20.5130280              0.2347140
 >              9.7767920             -0.8775270
 >              4.5735990             -0.3416360
 > S     1     1.00
 >              1.9499100              1.0000000
 > S     1     1.00
 >              0.7664880              1.0000000
 > S     1     1.00
 >              0.1007980              1.0000000
 > S     1     1.00
 >              0.0375160              1.0000000
 > S     1     1.00
 >              0.0100000              1.0000000
 > P     2     1.00
 >             63.1253260              0.0271470
 >             11.6568550             -1.0118750
 > P     2     1.00
 >              5.1786610              0.2151680
 >              2.0355320              0.8250950
 > P     1     1.00
 >              0.7088180              1.0000000
 > P     1     1.00
 >              0.1101680              1.0000000
 > P     1     1.00
 >              0.0294440              1.0000000
 > D     4     1.00
 >             33.6667900              0.0365290
 >             10.2356950              0.1828250
 >              3.4664880              0.4370690
 >              1.1272960              0.5751780
 > D     1     1.00
 >              0.3082470              1.0000000
 > D     1     1.00
 >              0.0800000              1.0000000
 > F     1     1.00
 >              2.0000000              1.0000000
 > ****
 >
 > FE     0
 > FE-ECP   3   10
 > F POTENTIAL
 >   1
 > 2              1.000000000            0.000000000
 > S-F POTENTIAL
 >   2
 > 2             20.930000000          253.749588000
 > 2              9.445000000           37.922845000
 > P-F POTENTIAL
 >   2
 > 2             21.760000000          161.036812000
 > 2              9.178000000           27.651298000
 > D-F POTENTIAL
 >   2
 > 2             25.900000000          -24.431276000
 > 2              8.835000000           -1.434251000
 > ****