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shasha87

铁虫 (小有名气)

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虫号: 2124965
注册: 2012-11-13
性别: MM
专业: 同位素地球化学

[求助] 高斯中Tl+(H2O)3(一价Tl离子周围有三个水）优化了l101错误

我的输入文件是这样的
%chk=F:\Calculation\Tl(H2O)3 +\Tl(H2O)3 +.chk
# RHF/Gen Pseudo=Read Opt

rhf/cc-pvdz-pp Opt of Tl(H2O)3 +

1 2
Tl                0.98808669 0.74200225 -0.77760654
O                -0.11691331 2.65591839 -0.77760654
H                -0.35677382 3.07169112 -1.60899091
O                -0.11691331 -1.17191389 -0.77760654
H                0.36209145 -2.00272367 -0.73390832
O                3.19808669 0.74200225 -0.77760654
H                3.67808669 0.84050774 0.04792158
H                -0.35705280 3.07153006 0.05377783
H                -1.07591807 -1.17248848 -0.82130476
H                3.67808669 0.64349677 -1.60313465

O H 0
cc-pvdz
****
Tl 0
S 6 1.00
   36.1096000             0.0229790
   22.5732000          -0.1728970
   14.1144000             0.4807030
   6.1597600          -0.9532140
   1.5706900             0.9608670
   0.7459610             0.4319720
S 6 1.00
   36.1096000             0.0059010
   22.5732000          -0.0544410
   14.1144000             0.1709120
   6.1597600          -0.3868060
   1.5706900             0.5717530
   0.7459610             0.2895580
S 1 1.00
   0.1958840             1.0000000
S 1 1.00
   0.0710030             1.0000000
P 5 1.00
   10.3856000             0.1621170
   7.0093900          -0.4046950
   1.7768800             0.6949780
   0.7479420             0.4664960
   0.1768080             0.0280130
P 5 1.00
   10.3856000          -0.0391990
   7.0093900             0.1017260
   1.7768800          -0.2199420
   0.7479420          -0.1194500
   0.1768080             0.4597680
P 1 1.00
   0.0515320             1.0000000
D 5 1.00
   10.9087000             0.0217120
   6.8364900          -0.0832690
   1.9974900             0.3418070
   0.9144720             0.4833160
   0.3895180             0.3047550
D 1 1.00
   0.1501000             1.0000000
****

Tl 0
TL-ECP    5    60
h-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.1678050          281.2846630
2    8.2949090          62.4342510
p-ul potential
  4
2    7.1514920             4.6334080
2    5.1728650             9.3417560
2    9.8910720          72.2992530
2    9.0033910          144.5580370
d-ul potential
  4
2    7.1302180          35.9430390
2    6.9269060          53.9095930
2    5.4175700          10.3819390
2    5.1386810          15.5838220
f-ul potential
  4
2    5.6263990          15.8254880
2    5.5489520          21.1040210
2    2.8749460             2.9151270
2    2.8214510             3.8969030
g-ul potential
  4
2    6.6790570          -7.4945340
2    6.7068350          -9.5405750
2    7.2092840          -7.7979920
2    7.0709640          -9.2595240

但是刚开始优化就死掉了！请问我的输入文件由错吗？

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