24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

262413748

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 23.6
散金: 4
帖子: 189
在线: 159小时
虫号: 1808401
注册: 2012-05-10
性别: GG
专业: 有机合成

[求助] 新手求助，输入文件出错，麻烦看下已有2人参与

gaus新手刚接触学习了，在实际操作结构优化时有两个问题请教：
1，想做结构优化，看看取代基对分子构型的影响，这样可以吗？是直接OPT+FREQ还是先算能量最低再优化？
2，输入文件出错（输入文件是在view里构型然后Cal选择输入信息的），出错信息是：severe error message #2070  The processing of the last link ended abnormally. All processing has been aborted.
下面是输入文件内容，请大家指正下，谢谢！！！

%chk=C:\Users\lenovo\Desktop\pdic12br.chk
%mem=500MB
#p b3lyp/3-21g** opt freq=norama

pdic12br

0 1
C                -7.55839842 -5.96516455 -1.84073548
C                -5.45055842 -4.73291355 -1.84073548
C                -6.18698542 -3.50813255 -1.84055948
C                -7.59543342 -3.53314455 -1.84067248
C                -8.26381342 -4.79196955 -1.84073248
C                -4.02166642 -4.70753955 -1.84068748
C                -5.49450842 -2.25799055 -1.84019148
C                -4.06561142 -2.23260555 -1.83979748
C                -3.32919042 -3.45738455 -1.84008748
C                -6.22040142 -1.05074355 -1.83998048
C                -7.64476442 -1.10132655 -1.84029048
C                -8.30807842 -2.29883955 -1.84059648
H                -8.20090142 -0.15138955 -1.84022148
H                -8.08046542 -6.93424555 -1.84074148
C                -3.29578642 -5.91477755 -1.84111348
C                -1.87142042 -5.86419155 -1.84108048
C                -1.20810542 -4.66667955 -1.84023648
C                -1.92075342 -3.43238155 -1.83967948
H                -1.31528842 -6.81412255 -1.84157748
C                -1.95779942 -1.00034455 -1.83826348
H                -1.43573542 -0.03124355 -1.83725648
C                -1.25237642 -2.17354455 -1.83867148
C                -9.80378528 -4.80127875 -1.84072968
O             -10.30145913 -6.14188334 -1.84098907
O             -10.39236151 -1.02211533 -1.83802613
C                -9.84741008 -2.34420466 -1.84080774
Br             -4.16482387 -7.42002354 -1.84129031
Br             -5.35137278 0.45450740 -1.83932683
C                0.33122605 -4.62130881 -1.83988672
C                0.28759507 -2.16419481 -1.83804611
O                1.01260134 -5.72996076 -1.84039622
O                0.92914974 -1.03203385 -1.83712327
N                1.05891287 -3.26407965 -1.83893521
C                1.57399399 -3.62838252 -1.12514957
C                3.08071199 -3.62837254 -1.12514612
H                1.17948717 -4.27980764 -1.94217740
H                1.17955930 -4.01044578 -0.15251671
C                3.63831174 -5.02052858 -0.91553627
H                3.45790550 -3.21869896 -2.09936400
H                3.45429873 -2.96749974 -0.29876978
H                3.26113722 -5.43019099 0.05866172
H                3.26107908 -5.69885670 -1.72592104
C                5.17831173 -5.02049996 -0.91560271
C                5.70267828 -6.43302920 -0.91566771
H                5.53101462 -4.46878988 -0.01075937
H                5.53083807 -4.46885534 -1.82057737
C                7.21657322 -6.46580482 -0.91591200
H                5.31833417 -6.97809461 -0.01323148
H                5.33523947 -6.96789417 -1.83115991
C                7.74091909 -7.87835880 -0.91591200
H                7.60091082 -5.92076208 -1.81833023
H                7.38823054 -8.42993137 -0.01095733
H                7.38790750 -8.43005335 -1.82066633
C                9.28091904 -7.87862368 -0.91618393
C                9.80501907 -9.29117083 -0.90105663
H                9.63384842 -7.31723619 -0.01740156
H                9.63342701 -7.33685638 -1.82711316
C                11.31890776 -9.32423498 -0.90114849
H                9.42069423 -9.82638068 0.00726747
H                9.43735552 -9.83582644 -1.81066729
C                11.84298712  -10.73680617 -0.88595592
H                11.70322609 -8.78904761 -1.80945434
H                11.70371427 -8.76947247 -0.00486756
H                11.49031694  -11.27850160 0.02495257
H                11.48974905  -11.29817710 -1.78464941
C                13.38298694  -10.73736673 -0.88643016
H                13.74010764  -10.22362319 -0.01842533
H                13.73928944  -11.74624264 -0.87557010
H                13.73956318  -10.24262384 -1.76562459
N             -10.73953351 -3.42495964 -1.84334104
C             -11.62808949 -3.62330649 -2.99747569
C             -13.07025626 -3.53571554 -2.57006257
H             -11.40886977 -4.62355110 -3.44354545
H             -11.39468488 -2.84176945 -3.76055359
C             -14.01147458 -3.73613263 -3.73920467
H             -13.27916711 -4.31119639 -1.78635755
H             -13.26706677 -2.52488612 -2.12429662
C             -15.45364907 -3.64860011 -3.31174923
H             -13.80257801 -2.96066608 -4.52288795
H             -13.81675543 -4.73741247 -4.20683712
H             -15.68689808 -4.43010365 -2.54859028
H             -15.67267051 -2.64840321 -2.86543073
C             -16.38474941 -3.85615684 -4.52070430
C             -17.82684299 -3.76982145 -4.09278909
H             -16.16500435 -4.85594182 -4.96754532
H             -16.15209545 -3.07392843 -5.28330287
C             -18.76828613 -3.97003831 -5.26178448
H             -18.03500089 -4.54599198 -3.30956662
H             -18.02418594 -2.75943661 -3.64625127
C             -20.21038738 -3.88376138 -4.83382698
H             -18.56014249 -3.19388210 -6.04498521
H             -18.57304754 -4.97085956 -5.73018143
H             -20.44288573 -4.66595625 -4.07114738
H             -20.42993405 -2.88402415 -4.38673732
C             -21.14171998 -4.09108315 -6.04264345
C             -22.58373699 -4.00564156 -5.61429100
H             -20.92163864 -5.09052305 -6.49009053
H             -20.90963034 -3.30833158 -6.80487708
C             -23.52540494 -4.20565005 -6.78314098
H             -22.79132777 -4.78233532 -4.83143679
H             -22.78142116 -2.99559140 -5.16714738
C             -24.96742957 -4.12026694 -6.35474627
H             -23.31782841 -3.42897063 -7.56597346
H             -23.32983542 -5.20612564 -7.25213793
H             -25.64291618 -4.27042770 -7.23116996
H             -25.19936360 -4.90298494 -5.59243164
H             -25.18731244 -3.12087484 -5.90705063
H                7.58329133 -5.94600660 -0.05554717
C                -6.13313642 -5.96516455 -1.84073548
H                -5.52792830 -6.84756079 -1.84085735
C                -3.38306142 -1.00034955 -1.83905648
H                -3.98828433 -0.11796345 -1.83914707

1 5 2.0 14 1.0 109 1.0
2 3 1.0 6 1.0 109 2.0
3 4 2.0 7 1.0
4 5 1.0 12 1.0
5 23 1.0
6 9 1.0 15 2.0
7 8 1.0 10 2.0
8 9 1.0 111 2.0
9 18 2.0
10 11 1.0 28 1.0
11 12 2.0 13 1.0
12 26 1.0
13
14
15 16 1.0 27 1.0
16 17 2.0 19 1.0
17 18 1.0 29 1.0
18 22 1.0
19
20 21 1.0 22 2.0 111 1.0
21
22 30 1.0
23 24 2.0 70 1.0
24
25 26 2.0
26 70 1.0
27
28
29 31 2.0 33 1.0
30 32 2.0 33 1.0
31
32
33 34 1.0
34 35 1.0 36 1.0 37 1.0
35 38 1.0 39 1.0 40 1.0
36
37
38 41 1.0 42 1.0 43 1.0
39
40
41
42
43 44 1.0 45 1.0 46 1.0
44 47 1.0 48 1.0 49 1.0
45
46
47 50 1.0 51 1.0 108 1.0
48
49
50 52 1.0 53 1.0 54 1.0
51
52
53
54 55 1.0 56 1.0 57 1.0
55 58 1.0 59 1.0 60 1.0
56
57
58 61 1.0 62 1.0 63 1.0
59
60
61 64 1.0 65 1.0 66 1.0
62
63
64
65
66 67 1.0 68 1.0 69 1.0
67
68
69
70 71 1.0
71 72 1.0 73 1.0 74 1.0
72 75 1.0 76 1.0 77 1.0
73
74
75 78 1.0 79 1.0 80 1.0
76
77
78 81 1.0 82 1.0 83 1.0
79
80
81
82
83 84 1.0 85 1.0 86 1.0
84 87 1.0 88 1.0 89 1.0
85
86
87 90 1.0 91 1.0 92 1.0
88
89
90 93 1.0 94 1.0 95 1.0
91
92
93
94
95 96 1.0 97 1.0 98 1.0
96 99 1.0 100 1.0 101 1.0
97
98
99 102 1.0 103 1.0 104 1.0
100
101
102 105 1.0 106 1.0 107 1.0
103
104
105
106
107
108
109 110 1.0
110
111 112 1.0
112

回复此楼