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各位老师好，高斯优化含金属的小分子时出现了问题，还请各位老师解惑，感谢！
输入文件如下：
%nproc=20
%chk=ru.chk
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
ru
0 2
O -3.53750000 0.68600000 -6.99070000
O -0.64080000 8.14490000 0.98080000
O -6.17870000 0.26150000 -6.35420000
O 0.74010000 8.30680000 3.35320000
O -0.76590000 -2.16690000 -0.32980000
O -0.30720000 -0.07320000 1.26710000
C -3.29600000 0.21450000 -3.37660000
C 0.15480000 4.62450000 1.54320000
C -0.53440000 0.19370000 -0.52850000
C -2.92630000 0.44560000 -4.70150000
C -0.34880000 5.78160000 0.94900000
C -3.89650000 0.46140000 -5.70360000
C -0.15170000 7.02090000 1.55810000
C -4.63570000 -0.00090000 -3.05370000
C 0.85530000 4.70660000 2.74660000
C -2.36610000 0.19940000 -2.41610000
C -0.03400000 3.43670000 0.95930000
C -5.23630000 0.24610000 -5.38070000
C 0.54880000 7.10290000 2.76150000
C -1.08670000 -0.97160000 -0.88160000
C -0.22200000 1.12110000 1.10660000
C -5.60590000 0.01490000 -4.05580000
C 1.05220000 5.94590000 3.35580000
C -2.01660000 -0.95650000 -1.84210000
C -0.03130000 2.32140000 1.69660000
C -2.15250000 0.87680000 -7.09520000
C -1.30740000 7.84120000 -0.21460000
H -0.16920000 0.75800000 -1.39930000
H -1.86980000 0.61530000 -4.95620000
H -0.90120000 5.71680000 0.00000000
H -4.92720000 -0.18320000 -2.00880000
H 1.25240000 3.79410000 3.21520000
H -1.88860000 1.13790000 -2.09810000
H -0.19140000 3.37700000 -0.12770000
H -6.66240000 -0.15500000 -3.80120000
H 1.60460000 6.01070000 4.30480000
H -2.49410000 -1.89500000 -2.16010000
H 0.12620000 2.38110000 2.78370000
H -7.04170000 0.09400000 -5.93940000
H 1.24320000 8.16230000 4.17220000
H -1.88180000 1.05920000 -8.15930000
H -1.85210000 1.75490000 -6.48080000
H -1.62430000 -0.03180000 -6.72870000
H -1.69960000 8.77810000 -0.66970000
H -0.59800000 7.35490000 -0.92100000
H -2.15330000 7.14970000 -0.00210000
C -4.95330000 -2.29010000 1.47320000
C -4.05880000 -3.28360000 1.48560000
C -2.75110000 -3.00570000 1.49810000
N -2.36170000 -1.80730000 1.49810000
C -2.93230000 -1.06200000 0.65760000
C -3.87440000 -1.56230000 -0.14850000
C -1.71200000 -3.84710000 1.49810000
C -1.70000000 -5.16910000 1.29930000
C -0.54450000 -5.84070000 1.33930000
C 0.13070000 -5.25940000 2.31450000
C 0.31540000 -3.94850000 2.12760000
N -0.63280000 -3.23190000 1.70940000
C -1.10040000 -1.22000000 5.93780000
C -2.02740000 -1.30580000 4.97820000
C -1.66030000 -1.52950000 3.71220000
N -0.44070000 -1.65950000 3.42350000
C 0.20460000 -2.43750000 4.17570000
C -0.41300000 -3.05190000 5.18990000
C 0.77930000 -2.35380000 -0.67570000
C 1.14640000 -2.57750000 -1.94170000
C 2.44230000 -2.68310000 -2.25330000
C -0.69790000 -4.04860000 -1.67680000
C -1.20300000 -3.08800000 -0.89590000
N -0.44020000 -2.22390000 -0.38700000
Ru -0.44050000 -1.94170000 1.51830000
H -5.84250000 -1.99580000 2.05000000
H -4.39870000 -4.32980000 1.48560000
H -2.65540000 0.00020000 0.58700000
H -4.02090000 -1.58130000 -1.23850000
H -2.64070000 -5.70440000 1.10270000
H -0.22900000 -6.68300000 0.70610000
H 0.50490000 -5.80160000 3.19550000
H 1.29530000 -3.49550000 2.33890000
H -0.82760000 -0.51900000 6.74050000
H -3.09210000 -1.19240000 5.23030000
H 1.27620000 -2.61120000 3.99790000
H -0.51820000 -4.10040000 5.50540000
H 0.38220000 -2.67470000 -2.72690000
H 3.50400000 -2.50500000 -2.47940000
H -1.14370000 -4.98980000 -2.03080000
H -2.28440000 -3.05220000 -0.69780000
C H O N 0
6-31g*
****
Ru 0
lanl2dz
****
Ru 0
lanl2dz
****
报错如下：
Symbolic Z-matrix:
Charge and multiplicity card seems defective:
Charge is bogus.
WANTED AN INTEGER AS INPUT.
FOUND A STRING AS INPUT.
ru
?
Error termination via Lnk1e in /home/tim/software/g09/l101.exe at Fri Aug 19 13:00:01 2022.
附件是输入和输出文件。
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ru.gjf
5.27 KB, 下载次数 Times of downloads: 6
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ru.log
5.72 KB, 下载次数 Times of downloads: 0
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发表于 Post on 2022-8-19 21:06:49
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发表于 Post on 2022-8-19 23:10:16
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