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lb1586551

铜虫 (小有名气)

应助: 5 (幼儿园)
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帖子: 216
在线: 33.8小时
虫号: 641019
注册: 2008-10-30
性别: GG
专业: 化学环境污染与健康

[交流] 【求助】在gaussian中关于Gen的使用已有1人参与

我优化HS，H使用aug-cc-pvtz,而aug-cc-pv(T+d)z,可是总是优化不出来，感觉很奇怪，下面是我的输入文件，请大家帮我看看有错没有啊
%chk=SH.chk
%mem=6MW
%nproc=1
# opt freq b3lyp/gen geom=connectivity

Title Card Required

0 2
H
S                1             B1
B1          1.31000000
1 2 1.0
2

H 0
aug-cc-pvtz
****
S    0
S 13 1.00
374100.0000000             0.542140D-04
  56050.0000000             0.420855D-03
  12760.0000000             0.220698D-02
3615.0000000             0.919258D-02
1183.0000000             0.321123D-01
428.8000000             0.946683D-01
167.8000000             0.223630D+00
   69.4700000             0.374393D+00
   29.8400000             0.329108D+00
   12.7200000             0.847038D-01
   5.2440000             0.440851D-03
   2.2190000             0.164827D-02
   0.3490000             0.301306D-03
S 13 1.00
374100.0000000          -0.149837D-04
  56050.0000000          -0.116198D-03
  12760.0000000          -0.611583D-03
3615.0000000          -0.255370D-02
1183.0000000          -0.908708D-02
428.8000000          -0.277045D-01
167.8000000          -0.720020D-01
   69.4700000          -0.146439D+00
   29.8400000          -0.195150D+00
   12.7200000             0.819193D-02
   5.2440000             0.516601D+00
   2.2190000             0.542178D+00
   0.3490000          -0.918072D-02
S 13 1.00
374100.0000000             0.435066D-05
  56050.0000000             0.337140D-04
  12760.0000000             0.177674D-03
3615.0000000             0.741116D-03
1183.0000000             0.264591D-02
428.8000000             0.807487D-02
167.8000000             0.212276D-01
   69.4700000             0.438323D-01
   29.8400000             0.612716D-01
   12.7200000          -0.361510D-02
   5.2440000          -0.204510D+00
   2.2190000          -0.381871D+00
   0.3490000             0.714147D+00
S 1 1.00
   0.7767000             1.0000000
S 1 1.00
   0.1322000             1.0000000
S 1 1.00
   0.0497000             1.0000000
P 7 1.00
574.4000000             0.242264D-02
135.8000000             0.192796D-01
   43.1900000             0.885401D-01
   15.8700000             0.254654D+00
   6.2080000             0.433984D+00
   2.4830000             0.354953D+00
   0.3229000          -0.502977D-02
P 7 1.00
574.4000000          -0.620102D-03
135.8000000          -0.493882D-02
   43.1900000          -0.232647D-01
   15.8700000          -0.685195D-01
   6.2080000          -0.123896D+00
   2.4830000          -0.969499D-01
   0.3229000             0.569394D+00
P 1 1.00
   0.8688000             1.0000000
P 1 1.00
   0.1098000             1.0000000
P 1 1.00
   0.0351000             1.0000000
D 1 1.00
   3.7560000             1.0000000
D 1 1.00
   0.8120000             1.0000000
D 1 1.00
   0.2730000             1.0000000
D 1 1.00
   0.1010000             1.0000000
F 1 1.00
   0.5570000             1.0000000
F 1 1.00
   0.2180000             1.0000000

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