Hi,
I used antechamber to generate input file (.com file) for gaussian using:
$ antechamber -i 16.mol2 -fi mol2 -o mol16.com -fo gcrt
Then manually changed the basis set to B3LYP/LANL2DZ and added
Pop=(MK,ReadRadii) to set the Hg radius in Gaussian.
--Link1--
%chk=mol16
#B3LYP/LANL2DZ SCF=tight Test Pop=(MK,ReadRadii) iop(6/33=2) opt
remark line goes here
0 1
C -0.0169 1.3921 0.0097
C 1.1701 2.0948 0.0021
C 2.3776 1.4193 -0.0135
C 2.4036 0.0359 -0.0216
C 1.2241 -0.6793 -0.0137
C 0.0021 -0.0041 0.0020
C -1.2651 -0.7633 0.0110
O -1.2455 -1.9779 0.0047
O -2.4424 -0.1088 0.0262
Hg 4.1790 2.4986 -0.0256
O 5.8517 3.5009 -0.0368
H -0.9586 1.9205 0.0260
H 1.1570 3.1747 0.0081
H 3.3496 -0.4851 -0.0345
H 1.2458 -1.7591 -0.0205
H -3.2719 -0.6058 0.0321
H 6.5671 2.8505 -0.0474
Hg 2.00
Then I used this com file to generate log file (attached herewith) and error
came out as:
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Oct 31 17:44:44 2009, MaxMem= 6291456 cpu:
0.2
Merz-Kollman atomic radii used.
Read replacement radii for each type of atom:
Atom Element Radius
1 6 1.50
2 6 1.50
3 6 1.50
4 6 1.50
5 6 1.50
6 6 1.50
7 6 1.50
8 8 1.40
9 8 1.40
10 80 0.00
GetVDW: no radius for atom 10 atomic number 80.
Error termination via Lnk1e in /opt/n1ge6/gaussian/tar/g03/l602.exe at Sat
Oct 31 17:44:44 2009.
Job cpu time: 0 days 0 hours 23 minutes 38.7 seconds.
File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7
Scr= 1
Can anyone help me out??
Thanks,
Megha
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- application/octet-stream attachment: mol16.log
Received on Sat Oct 31 2009 - 06:30:03 PDT
