24小时热门版块排行榜

返回列表

当前主题已经存档。

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

xiaokeaini83

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 94
帖子: 164
在线: 3.2小时
虫号: 363917
注册: 2007-05-07
性别: MM
专业: 分子模拟

[交流] 求助高斯频率计算

我昨天对一对大分子结合物进行优化和频率计算
优化２个小时左右正常完成．而随后的频率计算一直停在
＂SE2nd: IAtom= ＂６个小时了还是一点也没往前计算，也没报错．
请高人指点下　谢谢！！！！
以下是我的输入文件
%Chk=leu4.chk
# RPM3 Opt(Tight) Pop=(Minimal,) Freq Test

leu4

1 1
N 0 0.238705 1.057216 1.253701
C 0 0.393908 1.656448 2.647222
C 0 1.875406 1.673107 2.986788
C 0 -0.399899 0.837302 3.674705
O 0 2.151600 2.449002 4.105546
O 0 2.727230 1.253476 2.233657
C 0 -0.036946 -0.654818 3.746116
C 0 -1.283257 -1.473939 4.046639
C 0 1.022169 -0.916121 4.804578
H 0 -0.354857 1.649230 0.706851
H 0 -0.191641 0.148097 1.347172
H 0 1.132015 0.968379 0.809481
H 0 -0.019878 2.704515 2.642453
H 0 -1.485015 0.958447 3.462107
H 0 -0.254235 1.306055 4.672520
H 0 3.131511 2.463368 4.259199
H 0 0.367518 -0.990352 2.753118
H 0 -1.014618 -2.536656 4.120689
H 0 -2.043539 -1.367098 3.261511
H 0 -1.743663 -1.174071 4.998172
H 0 1.291852 -1.981073 4.798437
H 0 0.660526 -0.663192 5.811251
H 0 1.932849 -0.330114 4.622618
C 0 5.606384 -1.695940 -0.907449
C 0 5.606649 -2.914791 -1.879725
C 0 4.153501 -3.370977 -2.158497
C 0 3.438506 -3.643094 -0.804818
C 0 3.550568 -2.405208 0.129604
C 0 3.059230 -2.720567 1.561354
O 0 6.283679 -2.515353 -3.053801
O 0 4.242598 -4.554716 -2.926602
O 0 2.043908 -3.814320 -1.061154
O 0 4.901159 -1.956738 0.274263
O 0 3.702310 -3.796190 2.183832
C 0 5.229229 3.330406 -2.605285
C 0 5.818471 2.308292 -3.621372
C 0 5.384073 0.867320 -3.261402
C 0 5.690372 0.569231 -1.766207
C 0 5.223362 1.710078 -0.819656
C 0 5.883160 1.590448 0.575352
O 0 5.379864 2.685324 -4.913700
O 0 6.116057 0.013033 -4.116193
O 0 4.916909 -0.587941 -1.439545
O 0 5.564518 3.018590 -1.285607
O 0 7.283471 1.601668 0.574031
C 0 0.497059 5.261500 -4.075003
C 0 1.149076 4.185073 -4.999530
C 0 2.080803 3.279971 -4.147566
C 0 3.119871 4.185448 -3.429031
C 0 2.418904 5.308198 -2.613824
C 0 3.432347 6.371804 -2.130912
O 0 0.184052 3.475149 -5.723970
O 0 2.657186 2.275054 -4.942678
O 0 3.822546 3.353143 -2.508054
O 0 1.444438 6.023514 -3.374993
O 0 4.156685 7.009238 -3.146820
C 0 -3.936277 4.825074 -1.179320
C 0 -3.956570 5.389787 -2.627922
C 0 -2.678780 4.964767 -3.400737
C 0 -1.406384 5.305477 -2.573455
C 0 -1.530189 4.783606 -1.112698
C 0 -0.428211 5.399643 -0.218192
O 0 -5.122497 5.050492 -3.327138
O 0 -2.568724 5.678079 -4.616165
O 0 -0.292565 4.590650 -3.112402
O 0 -2.764390 5.153145 -0.490282
O 0 -0.358618 4.823237 1.055244
C 0 -6.141931 0.149980 0.143889
C 0 -6.624581 0.798981 -1.187818
C 0 -5.539534 1.755132 -1.754771
C 0 -5.091332 2.762494 -0.658514
C 0 -4.685884 2.002638 0.636398
C 0 -4.465153 2.954440 1.842357
O 0 -3.110858 3.082462 2.166012
O 0 -7.031996 -0.138339 -2.147802
O 0 -6.052947 2.525916 -2.826489
O 0 -3.922033 3.411902 -1.154840
O 0 -5.721978 1.115801 1.068290
C 0 -3.252765 -4.251432 0.990353
C 0 -4.438866 -4.382882 -0.007306
C 0 -4.812209 -2.998774 -0.596906
C 0 -5.031470 -1.960807 0.539498
C 0 -3.863731 -1.981293 1.566651
C 0 -4.227362 -1.269871 2.893581
O 0 -4.197300 -5.329220 -1.013746
O 0 -6.020609 -3.053778 -1.329398
O 0 -5.020010 -0.676709 -0.093353
O 0 -3.469607 -3.295573 1.979946
O 0 -5.384128 -1.765088 3.507002
C 0 1.562651 -5.141603 -1.078128
C 0 0.348241 -5.228320 -2.049954
C 0 -0.782835 -4.304115 -1.532482
C 0 -1.144133 -4.734549 -0.083240
C 0 0.123965 -4.710865 0.814089
C 0 -0.123496 -5.347731 2.200862
O 0 0.809550 -4.865259 -3.331129
O 0 -1.917796 -4.472812 -2.369619
O 0 -2.061715 -3.759702 0.405674
O 0 1.206856 -5.457198 0.243758
O 0 -0.630872 -6.651523 2.149768
H 0 6.632926 -1.456917 -0.541648
H 0 6.185100 -3.745081 -1.402397
H 0 3.604649 -2.583669 -2.734127
H 0 3.880238 -4.541413 -0.295819
H 0 2.933067 -1.566459 -0.276162
H 0 1.959288 -2.904224 1.529893
H 0 3.248406 -1.879363 2.250985
H 0 6.248881 -3.252395 -3.651465
H 0 3.381470 -4.696752 -3.298671
H 0 3.704944 -4.518807 1.561761
H 0 5.667433 4.347178 -2.744833
H 0 6.933687 2.393628 -3.585235
H 0 4.290009 0.736386 -3.467883
H 0 6.791172 0.387388 -1.626214
H 0 4.114767 1.660053 -0.687198
H 0 5.516199 0.668675 1.070005
H 0 5.628202 2.450527 1.219475
H 0 5.795786 2.084104 -5.520227
H 0 5.995352 -0.881610 -3.795632
H 0 7.568653 0.991692 -0.101202
H 0 -0.050317 6.041023 -4.654137
H 0 1.719309 4.692779 -5.811251
H 0 1.483369 2.696636 -3.405961
H 0 3.808615 4.658437 -4.181910
H 0 1.904037 4.873778 -1.715355
H 0 4.136978 5.903845 -1.414562
H 0 2.927536 7.208738 -1.616906
H 0 -0.304689 2.943724 -5.106698
H 0 3.564054 2.519024 -5.136199
H 0 4.413952 6.337670 -3.773090
H 0 -4.736975 5.274648 -0.545234
H 0 -4.022706 6.502780 -2.581287
H 0 -2.707923 3.868872 -3.626235
H 0 -1.224890 6.408516 -2.575543
H 0 -1.449535 3.667335 -1.100462
H 0 -0.615207 6.466131 -0.000122
H 0 0.556352 5.318437 -0.732655
H 0 -5.266871 4.106478 -3.238056
H 0 -3.388701 5.562122 -5.078638
H 0 -0.180332 3.896991 0.944478
H 0 -6.967675 -0.371440 0.684457
H 0 -7.568653 1.361798 -0.994447
H 0 -4.661029 1.171055 -2.127830
H 0 -5.913528 3.491825 -0.445845
H 0 -3.757117 1.407814 0.445446
H 0 -4.899424 2.542261 2.773083
H 0 -4.931920 3.942906 1.661783
H 0 -2.703501 3.631647 1.505078
H 0 -6.356672 -0.803900 -2.216679
H 0 -6.463174 1.923499 -3.434322
H 0 -3.096416 -5.189367 1.575205
H 0 -5.312038 -4.825716 0.527923
H 0 -4.004959 -2.647752 -1.290245
H 0 -6.009557 -2.148140 1.053097
H 0 -2.971770 -1.470962 1.127720
H 0 -4.467279 -0.206302 2.711460
H 0 -3.368552 -1.306969 3.592867
H 0 -3.404769 -5.068792 -1.490376
H 0 -6.006241 -3.852734 -1.840974
H 0 -5.203459 -2.655402 3.781775
H 0 2.338274 -5.909215 -1.308854
H 0 -0.008139 -6.288970 -2.075586
H 0 -0.463120 -3.234644 -1.559192
H 0 -1.583424 -5.764868 -0.088238
H 0 0.476442 -3.654890 0.973656
H 0 -0.911912 -4.790469 2.738625
H 0 0.801750 -5.307386 2.809410
H 0 0.071284 -4.961048 -3.918592
H 0 -2.135565 -3.602320 -2.677022
H 0 0.045415 -7.208738 1.785493

[ Last edited by xiaokeaini83 on 2007-12-5 at 08:54 ]

回复此楼