求助Gaussian结构优化已经五天了还没出来结果

不晚 · 发表于 Post on 2024-3-5 21:34:54

求求各位大神帮我看看！已经优化五天了还没出来结果

我用Gaussian优化一个分子比较多的结构式，输入文件为：%mem=1GB

%chk=D:\gauss\fuhe.chk
# opt=cartesian freq b3lyp/6-31++g geom=connectivity

Title Card Required

0 1
N                -2.49056601 1.37735847 0.00000000
C                -3.22185946 0.17117494 -0.55403323
C                -3.44974688 2.55613402 0.08784884
C                -1.95755790 0.97789777 1.38751916
C                -1.38704939 2.10120608 2.24932996
O                -1.25397487 1.44374139 3.55825680
C                -1.34773733 1.73535379 -0.95082359
H                -2.52729484 -0.66922301 -0.59375257
H                -3.57846968 0.40811201 -1.55730886
H                -4.06474689 -0.06709284 0.09714329
H                -2.87575252 3.46111318 0.30881809
H                -3.93841748 2.66607841 -0.88225634
H                -4.19101638 2.34933554 0.86257395
H                -1.18552526 0.22390768 1.21657361
H                -2.80055472 0.53071838 1.92275854
H                -2.05624567 2.95984345 2.33509555
H                -0.41988828 2.44914843 1.89017916
H                -0.57055547 1.88430043 4.09921799
H                -0.93357842 2.69902397 -0.64072686
H                -0.59064991 0.95038498 -0.90292658
H                -1.77042948 1.82938606 -1.95359330
Cl             -0.73066410 4.94401439 0.28804393
C                2.97933994 3.37765021 0.38740304
C                3.91722644 2.22068571 0.73938092
C                3.68863532 0.88553393 -0.01474725
C                2.55419421 -0.00731901 0.51293093
O                1.22410286 0.54351748 0.27352812
O                1.62308224 3.06656058 0.83653740
H                3.31116801 4.29533733 0.88785761
H                2.97156551 3.55545190 -0.69749615
H                4.93844973 2.56671668 0.52293695
H                3.86999411 2.04619932 1.82421846
H                4.61638077 0.29708826 0.04965428
H                3.51761987 1.08586463 -1.08271634
H                2.69096288 -0.18589859 1.59127438
H                2.57070121 -0.97527659 0.00303126
H                1.24838656 1.52369400 0.50694011
H                0.95879611 3.80253398 0.65664634
C                3.21507450 7.69963968 -4.44524725
C                4.69143426 7.67132660 -4.06409887
C                4.96944772 8.62906882 -2.91254687
O                4.53578658 9.94990918 -3.23685151
C                3.12959786 10.01126677 -3.47582135
C                2.74428769 9.13422557 -4.66009533
C                6.46619737 8.65018823 -2.63142296
O                5.04063135 6.37065580 -3.67449928
O                3.03137253 6.97243674 -5.62974714
O                1.34973356 9.14342491 -4.80420919
O                2.76775534 11.33775721 -3.74968934
C                1.36644024 11.38042391 -3.76582802
C                0.91314933 12.80634382 -4.06051778
C                -0.59363048 12.94048933 -3.86762308
C                -1.01488150 12.38881386 -2.51168597
O                -0.58413755 11.03633443 -2.35968676
C                0.83724542 10.91460343 -2.41561088
O                1.23807827 13.12816910 -5.38585916
O                -0.94776789 14.29507343 -3.94274162
C                -2.53274572 12.44452385 -2.39999961
O                -3.06909941 12.98524366 -3.57711703
O                1.19122875 9.57191441 -2.22188283
C                1.73028112 9.47708953 -0.93118325
C                0.69209514 9.98299373 0.07236351
C                1.16758090 9.79432923 1.52213599
C                1.53797563 8.31968840 1.80467434
C                2.59816709 7.82723196 0.78715415
C                2.13369768 8.02071532 -0.67277455
C                3.03884651 6.37562289 1.03608325
C                4.12322424 5.94627339 0.04969550
C                3.67795003 6.14553408 -1.39559671
C                3.23032319 7.58184633 -1.65539782
C                0.22526656 10.32450593 2.62338756
C                -0.73789836 9.28805338 3.23864565
C                -0.99087904 8.09637173 2.32667096
C                0.29983010 7.39940583 1.89821780
C                2.68865979 7.68047189 -3.07533741
C                4.43306774 8.49668454 -1.46533803
O                4.75028446 5.84339693 -2.24666674
C                3.82209539 8.70587690 1.00978287
C                2.40374405 10.67968679 1.60716525
C                -0.65799221 11.52368287 2.27807091
C                -1.66949531 11.53048345 3.41399356
C                -2.02850286 10.05821840 3.56512862
C                1.30526987 10.74622927 3.61090586
C                -1.86374687 7.09236887 3.06792429
C                -3.13635963 9.67768730 2.59176681
C                -4.40235078 10.45192925 2.93449946
O                -2.73716836 9.99110948 1.28482858
C                -3.41160850 8.18338319 2.69533115
C                -4.51934599 7.80195263 1.72220757
C                -4.79001337 6.33308594 1.82398096
C                -5.73016209 5.77184415 1.05678262
C                -6.00076296 4.30307780 1.15848178
C                -6.51218610 6.61222706 0.09589592
C                -3.79194326 9.62015345 0.43907428
C                -3.29708446 8.56630280 -0.54326748
C                -4.38740210 8.21109345 -1.54859800
C                -4.96587707 9.47292349 -2.18026050
C                -5.36870836 10.47677866 -1.10786197
O                -4.26441559 10.77550909 -0.25366941
O                -2.93201472 7.41296554 0.16536620
O                -3.84043299 7.40187697 -2.55435469
O                -6.09515563 9.13145423 -2.93758179
C                -5.84235924 11.75975727 -1.77814317
O                -5.76046059 11.61823897 -3.17051380
H                2.62214945 7.24676455 -3.61927201
H                5.29429054 7.98664567 -4.94493390
H                4.41145561 8.28003349 -2.01499446
H                2.59699951 9.64325894 -2.57051897
H                3.23088932 9.53674495 -5.57653075
H                6.98613939 7.96221913 -3.33513064
H                6.85444397 9.68408878 -2.76936014
H                6.65163093 8.31977061 -1.58496360
H                4.85688642 5.80688728 -4.40648465
H                2.11281238 7.01062175 -5.83481559
H                1.09391101 10.04063554 -4.93461783
H                0.96782214 10.70748097 -4.55770611
H                1.42831814 13.49946866 -3.35841757
H                -1.10940904 12.36084804 -4.66556865
H                -0.54459688 13.00540710 -1.71330919
H                1.28195610 11.55144320 -1.61857281
H                2.17177467 13.03514605 -5.46919651
H                -0.67407809 14.60302167 -4.78978362
H                -2.93121022 11.41630104 -2.24953056
H                -2.81761164 13.08407884 -1.53479189
H                -4.00470916 13.00278335 -3.46886999
H                2.64213639 10.10590426 -0.82150326
H                -0.25564080 9.41776800 -0.07310025
H                0.53774772 11.07097129 -0.10479344
H                2.00074599 8.26734476 2.81552178
H                1.23917019 7.37900748 -0.83636453
H                2.15809842 5.70512881 0.92002789
H                3.45461852 6.30706466 2.06616070
H                4.35224968 4.86915619 0.21157940
H                5.02413090 6.57535321 0.22672087
H                2.81308856 5.47206567 -1.58834013
H                -0.29429787 8.83462810 4.15317097
H                -1.49034765 8.47564122 1.40720887
H                0.13071250 6.94561532 0.89606467
H                0.52721556 6.65051659 2.68964222
H                1.81220564 7.00348644 -3.18648518
H                2.37541653 8.72867973 -3.28036166
H                3.48190620 7.38156168 -3.79649586
H                4.64483345 9.03447742 -2.41647575
H                4.21315140 9.23581587 -0.66276672
H                5.31983097 7.88840701 -1.17791129
H                5.00323658 4.95458465 -2.06355357
H                4.06165830 9.25397571 0.07121348
H                3.61060902 9.43676907 1.82210825
H                4.68802594 8.06910978 1.29863560
H                3.29153641 10.05558588 1.85431679
H                2.56639097 11.18390835 0.62833561
H                2.25700517 11.44643274 2.40054410
H                -1.15994845 11.38216847 1.29487454
H                -0.09199157 12.47736501 2.18423273
H                -1.21666156 11.92902334 4.34926058
H                -2.55186372 12.17762366 3.21039420
H                -2.40216885 9.82583183 4.58749273
H                2.30795222 10.52246866 3.18278717
H                1.22161866 11.83867399 3.80709581
H                1.17550142 10.18624385 4.56388555
H                -1.34455101 6.10887705 3.11060975
H                -2.05158899 7.45738860 4.10244127
H                -2.83277714 6.97709618 2.53256469
H                -5.21189113 10.17385629 2.22320759
H                -4.71918031 10.20309376 3.97208332
H                -4.20110226 11.54392391 2.85883863
H                -2.48663388 7.61794169 2.44368398
H                -3.72824396 7.93571070 3.73317912
H                -5.44445844 8.36737030 1.97383377
H                -4.20284834 8.04960128 0.68433863
H                -4.21534852 5.71560870 2.53002079
H                -5.32553403 3.85276400 1.92018474
H                -7.05975446 4.14145650 1.46043807
H                -5.81826166 3.82297714 0.17109015
H                -6.17090743 7.66939455 0.16384212
H                -6.35211054 6.23705120 -0.93964180
H                -7.59457832 6.55501141 0.34907374
H                -4.63080922 9.19070973 1.03120669
H                -2.42121912 8.97501400 -1.09510821
H                -5.20213849 7.66891883 -1.01839562
H                -4.18956567 9.93579155 -2.82987847
H                -6.18586574 10.03559336 -0.49436549
H                -2.63225260 6.78495302 -0.46946302
H                -4.53812362 7.20247750 -3.15499094
H                -6.42573131 9.93032596 -3.31184291
H                -5.19783182 12.60712201 -1.45329974
H                -6.89745995 11.96231218 -1.48737151
H                -6.06051624 12.42820157 -3.54622088

输出文件最后就一直卡在这里了，也不知道出了什么问题，也没报错，现在是需要修改还是继续等呀！！

Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    6 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    8 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    1 forward-backward iterations
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.

wzkchem5 · 发表于 Post on 2024-3-5 21:53:22

基组加上极化函数，去掉不需要的弥散函数，重跑。否则即使收敛了结果也不能用。
仔细阅读http://sobereva.com/336了解基组方面的常识

不晚 · 发表于 Post on 2024-3-5 22:17:30

wzkchem5 发表于 2024-3-5 21:53
基组加上极化函数，去掉不需要的弥散函数，重跑。否则即使收敛了结果也不能用。
仔细阅读http://sobereva. ...

太感谢了！！！我更改成这样可以用了吗？
%mem=1GB
%chk=D:\gauss\fuhe.chk
# opt=cartesian freq b3lyp/6-31g(2d,p) geom=connectivity

wzkchem5 · 发表于 Post on 2024-3-6 00:20:08

不晚发表于 2024-3-5 15:17
太感谢了！！！我更改成这样可以用了吗？
%mem=1GB
%chk=D:\gauss\fuhe.chk

Cl上还是需要带弥散函数的，因为是阴离子。这就是为什么我说去掉”不需要“的弥散函数，个别必要的弥散函数还是得有
初始结构不合理，很多氢离得太近了，先用分子力场（UFF、MM2等）初步优化一下才能用DFT优化
此外必须加色散校正，必须加溶剂，必须做构象搜索

sobereva · 发表于 Post on 2024-3-6 01:56:32

帖子标题不得乱用叹号，置顶的新社员必读贴以及http://bbs.keinsci.com/thread-9348-1-1.html都明确说了。这次给你改了，下次乱用叹号直接删帖扣分处理。

如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题清楚、准确反映出帖子具体内容，避免有任何歧义和含糊性，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题 “Gaussian结构优化求助！！！” 改了，以后务必注意！

sobereva · 发表于 Post on 2024-3-6 02:00:08

带上#P便于监控SCF收敛情况
体系多达近200个原子，已经算大体系了，绝对别用性能普通的个人电脑以及windows版Gaussian计算，否则耗时不极高才怪。如果你只有普通个人电脑可用，只有半经验级别的方法才能算得动。如果非要用普通PC做DFT，不仅耗时极高，再加上以你当前对量子化学的还没入门程度的了解，折腾2个月恐怕都优化不完。
对优化目的2d没必要，d足矣，本来体系就大

当前各种硬伤太多，强烈建议系统性学学再做计算，否则以后还要踩无数坑、白浪费无数时间
谈谈学量子化学如何正确地入门
http://sobereva.com/355（http://bbs.keinsci.com/thread-4447-1-1.html）
北京科音初级量子化学培训班（http://www.keinsci.com/workshop/KEQC_content.html）

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[Gaussian/gview] 求助Gaussian结构优化已经五天了还没出来结果