求助高斯09,我是新人一枚,现在想做简单的小分子优化再和蛋白进行dock,我在linux系统下优化,这是input文件,计算后一直出现Error termination via Lnk1e in /home/zhang/g09/l1.exe 错误,求助大神如何解决。优化后获得log文件,我该如何通过log文件获得优化后的小分子的pdb文件呢。谢谢大家
%chk=deltarasin.chk
# opt=tight b3lyp/6-31g(d,p) nosymm scf=qc pop=mk iop(6/33=2.6/42=6.6/50=1)
deltarasin
0 1
H(PDBName=H,ResName=,ResNum=1) 1.37600000 -3.11200000 -5.04800000
H(PDBName=H,ResName=,ResNum=1) 3.77400000 -3.52800000 -5.40000000
H(PDBName=H,ResName=,ResNum=1) 5.41000000 -2.72300000 -3.78500000
H(PDBName=H,ResName=,ResNum=1) 2.55700000 1.30300000 1.75000000
H(PDBName=H,ResName=,ResNum=1) 2.63100000 4.88200000 -0.49500000
H(PDBName=H,ResName=,ResNum=1) 2.60900000 1.16300000 -2.48600000
H(PDBName=H,ResName=,ResNum=1) -7.19200000 -1.79500000 5.77500000
H(PDBName=H,ResName=,ResNum=1) -5.44500000 -0.33200000 5.09600000
H(PDBName=H,ResName=,ResNum=1) -7.89100000 0.35600000 5.03900000
H(PDBName=H,ResName=,ResNum=1) -9.09900000 -0.90500000 4.63700000
H(PDBName=H,ResName=,ResNum=1) -8.68900000 0.66700000 2.71000000
H(PDBName=H,ResName=,ResNum=1) -5.45400000 0.53000000 -0.88700000
H(PDBName=H,ResName=,ResNum=1) -10.13500000 -0.80700000 -2.01200000
H(PDBName=H,ResName=,ResNum=1) -6.93100000 -1.66600000 0.63500000
H(PDBName=H,ResName=,ResNum=1) -10.78500000 3.30500000 -1.31800000
H(PDBName=H,ResName=,ResNum=1) -6.80800000 3.55500000 1.56300000
H(PDBName=H,ResName=,ResNum=1) -10.09200000 5.43700000 -0.30500000
C(PDBName=C,ResName=,ResNum=1) 3.43500000 -2.97800000 -4.50600000
H(PDBName=H,ResName=,ResNum=1) 2.64200000 3.57800000 -2.56300000
H(PDBName=H,ResName=,ResNum=1) -5.69800000 -1.77300000 2.37400000
H(PDBName=H,ResName=,ResNum=1) 3.60000000 -0.75700000 -0.14300000
H(PDBName=H,ResName=,ResNum=1) -5.05400000 -2.04300000 4.73200000
H(PDBName=H,ResName=,ResNum=1) -1.76500000 -1.45800000 -2.66100000
H(PDBName=H,ResName=,ResNum=1) -3.74900000 -0.71500000 -1.73700000
C(PDBName=C,ResName=,ResNum=1) 2.59200000 3.14800000 0.72700000
C(PDBName=C,ResName=,ResNum=1) 2.59900000 1.72200000 -1.53700000
N(PDBName=N,ResName=,ResNum=1) 0.59100000 -1.75500000 -2.84500000
N(PDBName=N,ResName=,ResNum=1) 1.91800000 -1.06700000 -1.46100000
C(PDBName=C,ResName=,ResNum=1) 2.61400000 3.78000000 -0.45500000
C(PDBName=C,ResName=,ResNum=1) 4.33700000 -2.53300000 -3.61300000
C(PDBName=C,ResName=,ResNum=1) -7.97400000 -0.16500000 2.91500000
C(PDBName=C,ResName=,ResNum=1) -5.25900000 0.19500000 0.16000000
C(PDBName=C,ResName=,ResNum=1) -6.39100000 0.74500000 1.06100000
O(PDBName=O,ResName=,ResNum=1) -4.01200000 0.71600000 0.55700000
C(PDBName=C,ResName=,ResNum=1) -6.54000000 0.24700000 2.52700000
N(PDBName=N,ResName=,ResNum=1) -7.65500000 1.09700000 0.34400000
C(PDBName=C,ResName=,ResNum=1) -1.66400000 -0.88900000 -1.72100000
C(PDBName=C,ResName=,ResNum=1) -2.87200000 0.25900000 -0.05900000
C(PDBName=C,ResName=,ResNum=1) -9.48900000 -2.75900000 -1.85100000
C(PDBName=C,ResName=,ResNum=1) -7.73200000 -3.22600000 -0.44400000
C(PDBName=C,ResName=,ResNum=1) -2.82300000 -0.46100000 -1.19500000
N(PDBName=N,ResName=,ResNum=1) -9.32800000 1.09100000 -0.83200000
C(PDBName=C,ResName=,ResNum=1) -9.89200000 3.36000000 -0.67500000
C(PDBName=C,ResName=,ResNum=1) -8.06800000 2.30200000 0.35200000
C(PDBName=C,ResName=,ResNum=1) -8.41800000 0.33800000 -0.35200000
H(PDBName=H,ResName=,ResNum=1) -10.25900000 -3.09500000 -2.56600000
H(PDBName=H,ResName=,ResNum=1) 2.06900000 -0.83600000 0.65100000
H(PDBName=H,ResName=,ResNum=1) 4.71400000 -1.50300000 -1.80700000
H(PDBName=H,ResName=,ResNum=1) 2.59200000 3.73000000 1.66400000
H(PDBName=H,ResName=,ResNum=1) -4.49900000 -0.51000000 2.81500000
H(PDBName=H,ResName=,ResNum=1) -6.32600000 1.12300000 3.19800000
H(PDBName=H,ResName=,ResNum=1) -8.30500000 -1.04200000 2.31500000
H(PDBName=H,ResName=,ResNum=1) -5.17600000 -0.90900000 0.17900000
H(PDBName=H,ResName=,ResNum=1) -5.91400000 1.74600000 1.22800000
H(PDBName=H,ResName=,ResNum=1) 0.36400000 0.30700000 0.57400000
C(PDBName=C,ResName=,ResNum=1) 3.95100000 -1.85800000 -2.51500000
H(PDBName=H,ResName=,ResNum=1) -8.11600000 5.52700000 1.11700000
C(PDBName=C,ResName=,ResNum=1) 2.12300000 -2.75500000 -4.32100000
C(PDBName=C,ResName=,ResNum=1) 2.57300000 1.80600000 0.76900000
H(PDBName=H,ResName=,ResNum=1) -1.65500000 1.04000000 1.47000000
C(PDBName=C,ResName=,ResNum=1) 2.61900000 3.06300000 -1.58800000
H(PDBName=H,ResName=,ResNum=1) -8.72100000 -4.72300000 -1.58300000
H(PDBName=H,ResName=,ResNum=1) -7.04900000 -3.95000000 0.03300000
C(PDBName=C,ResName=,ResNum=1) 2.56900000 1.07200000 -0.35900000
C(PDBName=C,ResName=,ResNum=1) 2.54100000 -0.44300000 -0.27500000
C(PDBName=C,ResName=,ResNum=1) 1.74900000 -2.08200000 -3.22600000
C(PDBName=C,ResName=,ResNum=1) 2.64100000 -1.64100000 -2.33300000
C(PDBName=C,ResName=,ResNum=1) 0.67200000 -1.11600000 -1.74500000
C(PDBName=C,ResName=,ResNum=1) -5.55100000 -0.84600000 2.97100000
C(PDBName=C,ResName=,ResNum=1) -5.73100000 -1.20000000 4.45500000
N(PDBName=N,ResName=,ResNum=1) -7.10900000 -1.58400000 4.74900000
C(PDBName=C,ResName=,ResNum=1) -8.07100000 -0.54200000 4.40100000
C(PDBName=C,ResName=,ResNum=1) -0.52400000 0.04300000 -0.00700000
C(PDBName=C,ResName=,ResNum=1) -0.45900000 -0.65700000 -1.15500000
C(PDBName=C,ResName=,ResNum=1) -1.67900000 0.47700000 0.52000000
C(PDBName=C,ResName=,ResNum=1) -8.64800000 -3.65500000 -1.32000000
C(PDBName=C,ResName=,ResNum=1) -7.66400000 -1.92300000 -0.12900000
C(PDBName=C,ResName=,ResNum=1) -8.47000000 -0.98300000 -0.65400000
C(PDBName=C,ResName=,ResNum=1) -9.39800000 -1.46100000 -1.51600000
C(PDBName=C,ResName=,ResNum=1) -9.15700000 2.27000000 -0.42300000
C(PDBName=C,ResName=,ResNum=1) -7.68700000 3.46300000 0.90800000
C(PDBName=C,ResName=,ResNum=1) -8.41600000 4.56700000 0.66400000
C(PDBName=C,ResName=,ResNum=1) -9.50700000 4.52000000 -0.11900000
Lig_ini.gesp
Lig.gesp