用opt=modredundant做柔性扫描出现错误

一昔a · 发表于 Post on 2022-11-27 19:15:18

在用以下输入文件练习柔性扫描时，一开始Gaussian没有报错，但我晚上回来的时候程序已经自动终止了，新手看out文件没看不太懂，没发现问题在哪里。输入文件如下所示：%chk=C:\Users\admin\Desktop\gausssian-practise\TPENN.chk

#p b3lyp 6-31+g* em=gd3bj  opt=modredundant

ground state(limit)

0 1
C                23.71979074 -1.26382817 -3.08250951
C                23.76366075 -2.59711612 -2.96574017
C                22.72112946 -3.25911599 -2.44081997
C                21.59750489 -2.63691370 -2.02218795
C                21.58331178 -1.29400629 -2.16225080
C                22.61917770 -0.61474172 -2.68011865
C                20.57503847 -3.33646192 -1.46043885
C                19.34209987 -2.79600838 -1.26592524
C                20.80218364 -4.61605286 -1.04833652
C                19.74122078 -5.45735594 -0.91741630
C                22.07830744 -5.00952890 -0.78484876
C                22.45076028 -6.30641217 -0.73085627
C                23.71553968 -6.68803071 -0.49306541
C                24.67005762 -5.76975218 -0.29488779
C                24.33711359 -4.47335825 -0.34265659
C                23.06768531 -4.11049309 -0.58559229
C                19.72727970 -6.49168614 -0.04935539
C                18.67523104 -7.31633802 0.07303257
C                17.58170963 -7.12845526 -0.67698864
C                17.55699701 -6.10199250 -1.53676221
C                18.61569711 -5.28395644 -1.64474589
C                18.45550831 -3.35762091 -0.41680853
C                17.23984568 -2.83534820 -0.19547577
C                16.82061404 -1.72467128 -0.82388041
C                17.68922943 -1.16637449 -1.68353329
C                18.90855113 -1.68594687 -1.89806275
O                15.58256790 -1.19182357 -0.58927383
C                15.21265098 -0.15884635 -1.42081853
C                14.09631708 0.59957230 -1.18684511
O                15.90143072 0.04010525 -2.40534318
C                13.30743018 0.35912335 -0.12038980
C                12.19491265 1.07686080 0.13861392
C                11.87924059 2.07579184 -0.70751237
C                12.64903511 2.33416837 -1.77432891
C                13.74601899 1.60173859 -2.01549881
N                11.52576793 0.74602339 1.16530513
N                10.48379897 1.37696973 1.45386853
C                9.79711797 1.02770817 2.46116697
C                8.69255633 1.74527222 2.72823588
C                7.89469049 1.45279672 3.76745706
C                8.13546732 0.42764395 4.61251471
C                9.25248740 -0.27689076 4.32980664
C                10.06044320 0.00610614 3.29431806
N                7.36637469 0.14844971 5.60015861
C                7.69862853 -0.99477481 6.49013231
C                6.15274667 0.97158392 5.84522392
H                24.57556601 -0.71071145 -3.50328223
H                24.65756878 -3.14724551 -3.30495340
H                22.81771541 -4.35567012 -2.39615742
H                20.74374554 -0.68244228 -1.79254863
H                22.57807340 0.48507470 -2.75609100
H                21.73871549 -7.12108256 -0.93801406
H                23.97745432 -7.75968994 -0.47828986
H                25.71143850 -6.07529044 -0.10128700
H                25.11057114 -3.70493924 -0.17384070
H                22.86961166 -3.02547865 -0.57508131
H                20.56502133 -6.67437895 0.64418522
H                18.69954652 -8.14144634 0.80494249
H                16.71356991 -7.80117988 -0.58189296
H                16.66402486 -5.94120511 -2.16265844
H                18.53434912 -4.48382806 -2.39954811
H                18.71026574 -4.25000000 0.17943757
H                16.56603430 -3.32377234 0.52927929
H                17.38144962 -0.25834825 -2.22930534
H                19.52727964 -1.18132494 -2.65864711
H                13.55586730 -0.45666245 0.58003368
H                10.99022444 2.71166085 -0.56293143
H                12.37861031 3.15719328 -2.45800575
H                14.33532326 1.86576942 -2.90899824
H                8.42431175 2.60077917 2.08219094
H                7.02133667 2.11462777 3.87875630
H                9.57000344 -1.13757783 4.93966430
H                10.94817093 -0.63360170 3.15241047
H                8.67330686 -0.84402562 7.00597404
H                6.94501511 -1.09591016 7.30186953
H                7.67997867 -1.96058953 5.93581776
H                5.43259686 0.89445933 4.99904768
H                5.60520847 0.61057196 6.74361772
H                6.41252830 2.03312412 6.05945854

32 36 37 38 F

24 27 28 30 S 5 20.

在输入文件中有以下字样，请问这是代表只读取了冻结原子的设置，我的二面角扫描没有被读取到吗，完整文件附在附件里面了

The following ModRedundant input section has been read:
D    32    36    37    38 F

zjxitcc · 发表于 Post on 2022-11-27 19:27:15

两行坐标限制间不要有空行

一昔a · 发表于 Post on 2022-11-27 19:35:32

zjxitcc 发表于 2022-11-27 19:27
两行坐标限制间不要有空行

原来如此，谢谢指导，我还以为一开始能跑的动就代表输入文件没有问题呢。

sobereva · 发表于 Post on 2022-11-28 02:00:45

空行意味着一个字段的结束，显然不能乱空行，否则读入32 36 37 38 F后下面的扫描设置就不读了

一昔a · 发表于 Post on 2022-11-29 11:49:08

sobereva 发表于 2022-11-28 02:00
空行意味着一个字段的结束，显然不能乱空行，否则读入32 36 37 38 F后下面的扫描设置就不读了

嗯嗯了解了，谢谢老师，之后要去北京读博了，期待能去参加您的培训课程

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