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sigma92286

铜虫 (初入文坛)

应助: 1 (幼儿园)
金币: 8
帖子: 20
在线: 56.7小时
虫号: 1298531
注册: 2011-05-17
性别: GG
专业: 工程热物理相关交叉领域

[求助] 过渡态求助，想知道有哪些问题，总是出现错误，请各位大侠帮忙指正下，不胜感激！

%chk=HgBr2TS
%mem=60MW
%nproc=2
#  Ub3lyp/genecp opt=(ts,calcFC) freq iop(1/11=1)

HgBr2TS

0 1
Hg
Br                1             B1
Br                1             B2 2             A1

B1          2.3765
B2          2.3573
A1          180.00000000

Br    0
6-31G(d)
****
Hg    0
S 3 1.00
   1.3548420             0.2364940
   0.8288920          -0.5996280
   0.1339320             0.8463050
S 1 1.00
   0.0510170             1.0000000
P 3 1.00
   1.0001460             0.1449540
   0.8664530          -0.2049710
   0.1182060             0.4903010
P 1 1.00
   0.0351550             1.0000000
D 1 1.00
   0.1900000             1.0000000
****

HG    0
HG-ECP    5    78
h-ul potential
  1
2    1.000000000          0.000000000
s-ul potential
  3
2    0.227210000          -0.696178000
2    1.657530000          27.758105000
2    10.000248000          48.780475000
p-ul potential
  2
2    0.398377000          -2.735811000
2    0.647307000          8.575637000
d-ul potential
  2
2    0.217999000          -0.013118000
2    0.386058000          2.792862000
f-ul potential
  1
2    0.500000000          -2.635164000
g-ul potential
  1
2    0.800756000       -13.393716000

[ Last edited by sigma92286 on 2011-12-7 at 20:49 ]

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