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SMILELING

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 2549.5
散金: 10
帖子: 159
在线: 79.9小时
虫号: 1919609
注册: 2012-08-01
专业: 环境分析化学

[求助] 高斯优化出现错误，无从下手

输入文件：
%Chk=BDE-153-scrf-CPCM-genecp-b3lyp-1.chk
%mem=135mw
# opt b3lyp/genecp freq scrf=(cpcm,solvent=methanol)

BDE-153-scrf-CPCM-genecp-b3lyp-1

0 1
C 0 -1.927062 -0.190591 0.241599
C 0 -2.731861 -0.728311 -0.771673
C 0 -2.216639 -0.872998 -2.065934
C 0 -0.911700 -0.495953 -2.358906
C 0 -0.116821 0.042572 -1.333757
C 0 -0.614900 0.200526 -0.037434
O 0 1.146757 0.465756 -1.731393
C 0 2.119572 0.550283 -0.739102
C 0 2.359874 -0.533368 0.118133
C 0 3.417260 -0.482432 1.018445
C 0 4.238202 0.649793 1.065997
C 0 3.995078 1.727860 0.213267
C 0 2.930285 1.697707 -0.695831
Br 0 2.660944 3.185298 -1.798842
Br 0 5.663936 0.720720 2.275052
Br 0 -2.584284 0.020140 1.978994
Br 0 -4.488590 -1.257292 -0.421378
H 0 -2.847421 -1.292407 -2.867006
H 0 -0.500277 -0.602304 -3.373404
H 0 0.024812 0.631855 0.748948
H 0 1.706533 -1.418103 0.068737
H 0 3.603018 -1.338395 1.687203
H 0 4.645548 2.618919 0.255342

C H O 0
6-31+G(d)
****
Br 0
SDD
****

Br 0
SDD

输出文件：---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0       4.677682 -1.754108 1.112256
2       6          0       5.793204 -1.873301 0.276239
3       6          0       5.982276 -0.945283 -0.754920
4       6          0       5.064720 0.088873 -0.952763
5       6          0       3.950093 0.193096 -0.111851
6       6          0       3.751674 -0.721962 0.928080
7       8          0       3.121978 1.284180 -0.317088
8       6          0       1.748321 1.173661 -0.133042
9       6          0       1.115031 2.205594 0.566530
10       6          0    -0.283396 2.187288 0.710470
11       6          0    -0.952358 1.117375 0.153064
12       6          0    -0.371657 0.078120 -0.544733
13       6          0       1.025053 0.116104 -0.700206
14       35          0    -6.898618 -0.573274 -0.044300
15       1          0       4.520398 -2.466884 1.921361
16       1          0       6.510228 -2.678999 0.427138
17       1          0       6.847297 -1.025921 -1.412769
18       1          0       5.198632 0.818320 -1.750435
19       1          0       2.891080 -0.631883 1.589646
20       1          0       1.711028 3.011645 0.993066
21       1          0    -0.796365 2.989519 1.240643
22       1          0    -0.948103 -0.744915 -0.966524
23       1          0       1.537750 -0.672485 -1.249674
---------------------------------------------------------------------
Rotational constants (GHZ):    1.2253032    0.0849040    0.0815069
错误出现在哪呢？怎么改呢？谢谢大家！

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