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zzuli

新虫 (正式写手)

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虫号: 2345829
注册: 2013-03-14
性别: GG
专业: 药物化学

[求助] 迭代计算错误，求助

跪求高手指点，我是用QM/MM结合算结合能的，用的是虚拟原子法，qm-1.log已经出来了迭代的时候出了错
%mem=4000mb
%nproc=4
Will use up to 4 processors via shared memory.
%chk=qm-2.chk
%nosave
----------------------------------------------------------------------
#b3lyp/gen pseudo=read opt=(big,z-matrix,loose,maxcyc=300) iop(1/8=1)
charge nosymm
----------------------------------------------------------------------
1/6=300,7=-1,8=1,10=7,14=-1,18=40,26=3,28=-2,38=1/1,3;
2/15=1,17=6,18=5,29=3,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,43=1,74=-5/1,2,3,7;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/16=-2,29=1,30=1/1,2,3,16;
1/6=300,8=1,10=7,14=-1,18=40,28=-2/3(3);
2/15=1,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/15=1,29=3/2;
3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,43=2,74=-5,82=7/1,2,3,7;
4/5=5,16=3/1;
5/5=2,38=5/2;
7/16=-2,30=1/1,2,3,16;
1/6=300,8=1,14=-1,18=40,28=-2/3(-5);
2/15=1,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------------
cys390 helenalin opt
--------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
c
c                   1 cf2
s                   2 sc3    1 scf3
h                   2 hc4    3 hcs4    1 dih4    0
h                   2 hc5    4 hch5    3 dih5    0
c                   3 cs6    2 csc6    1 dih6    0
c                   6 cc7    3 ccs7    2 dih7    0
c                   7 cc8    6 ccc8    3 dih8    0
o                   8 oc9    7 occ9    6 dih9    0
c                   9 co10    8 coc10 7 dih10 0
c                   7 cc11    8 ccc11 9 dih11 0
o                   8 oc12    7 occ12 6 dih12 0
c                   11 cc13    7 ccc13 6 dih13 0
o                   13 oc14    11 occ14 7 dih14 0
c                   10 cc15    9 cco15 8 dih15 0
c                   15 cc16    10 ccc16 9 dih16 0
c                   16 cc17    15 ccc17 10 dih17 0
c                   16 cc18    15 ccc18 10 dih18 0
c                   13 cc19    11 ccc19 7 dih19 0
c                   19 cc20    13 ccc20 11 dih20 0
c                   20 cc21    19 ccc21 13 dih21 0
c                   18 cc22    16 ccc22 15 dih22 0
c                   19 cc23    13 ccc23 11 dih23 0
o                   20 oc24    19 occ24 13 dih24 0
h                   11 hc25    7 hcc25 6 dih25 0
h                   10 hc26    9 hco26 8 dih26 0
h                   15 hc27    10 hcc27 9 dih27 0
h                   15 hc28    10 hcc28 9 dih28 0
h                   16 hc29    15 hcc29 10 dih29 0
h                   18 hc30    16 hcc30 15 dih30 0
h                   13 hc31    11 hcc31 7 dih31 0
h                   22 hc32    18 hcc32 16 dih32 0
h                   21 hc33    20 hcc33 19 dih33 0
h                   14 ho34    13 hoc34 11 dih34 0
h                   17 hc35    16 hcc35 15 dih35 0
h                   17 hc36    16 hcc36 15 dih36 0
h                   17 hc37    16 hcc37 15 dih37 0
h                   23 hc38    19 hcc38 13 dih38 0
h                   23 hc39    19 hcc39 13 dih39 0
h                   23 hc40    19 hcc40 13 dih40 0
h                   6 hc41    7 hcc41 8 dih41 0
h                   7 hc42    8 hcc42 9 dih42 0
h                   6 hc43    7 hcc43 8 dih43 0
o                   0 -0.19536 1.33437  -0.59695
n                   0 -0.90291  -1.04968  -0.62889
O                   0 -1.46247  -1.87433 0.0759
H                   0    0.98696  -0.36546  -0.3258
H                   0    0.62678 1.84986  -0.85676
o                   0    6.02976 4.28386 13.44871
C                   0    5.34153 5.15848 12.50046
n                   0    4.01736 4.56651 12.06005
O                   0    3.84615 4.27958 10.88496
C                   0    6.26387 5.46878 11.29797
O                   0    6.60177 4.23578 10.65058
H                   0    5.11496 6.13072 12.96524
H                   0    5.74857 6.14262 10.59486
H                   0    7.17897 5.96209 11.66231
H                   0    7.17376 4.37022 9.90274
H                   0    6.67472 3.61036 13.07631
o                   0 -1.4103 2.07627 10.00192
C                   0 -2.26605 2.2588 8.82664
n                   0 -3.68042 1.79019 9.10724
O                   0 -4.58959 2.59733 9.02467
C                   0 -1.67417 1.6881 7.49516
C                   0 -2.35681 2.13242 6.16735
C                   0 -2.44826 3.67311 5.98898
C                   0 -1.63142 1.48472 4.95679
H                   0 -2.29996 3.34745 8.68362
H                   0 -0.60813 1.98046 7.50491
H                   0 -1.75905 0.59627 7.51998
H                   0 -3.37345 1.72744 6.16124
H                   0 -1.60108 0.39543 5.07655
H                   0 -2.11794 1.77947 4.01829
H                   0 -0.59977 1.82662 4.91946
H                   0 -1.46884 4.16135 6.12036
H                   0 -2.80568 3.89572 4.97645
H                   0 -3.18087 4.09599 6.69428
H                   0 -1.24598 2.88094 10.59153
o                   0    1.34579 9.36667 7.04117
C                   0    1.77965 7.9879 6.93239
n                   0    2.69496 7.78591 5.75019
O                   0    2.57706 8.5564 4.81483
C                   0    0.46692 7.17814 6.84528
C                   0    0.79755 5.71401 6.81741
N                   0    1.23506 5.18018 5.71305
C                   0    0.74804 4.82603 7.81426
C                   0    1.46946 3.93169 5.96635
N                   0    1.22327 3.63583 7.14116
H                   0    2.34411 7.70713 7.82693
H                   0 -0.18437 7.39668 7.69506
H                   0 -0.08913 7.47527 5.96169
H                   0    0.45702 5.00865 8.83321
H                   0    1.83531 3.33308 5.14109
H                   0    1.36095 5.64259 4.81425
H                   0    1.39427 9.9597 6.23925
o                   0    5.48092 4.71812 3.21605
C                   0    6.03932 3.36626 3.03962
n                   0    7.55906 3.49808 2.96632
O                   0    8.25656 3.31306 3.95409
C                   0    5.54016 2.65842 1.73991
O                   0    5.56596 3.60718 0.66481
C                   0    4.15056 1.99202 1.85074
H                   0    5.81877 2.72581 3.91419
H                   0    6.25244 1.84782 1.53604
H                   0    5.42398 3.21025  -0.19216
H                   0    4.22525 1.17195 2.57908
H                   0    3.40015 2.72407 2.18224
H                   0    3.81311 1.5532 0.89068
H                   0    5.50936 5.33565 2.42597
   Variables:
  cf2                1.52231
  sc3                1.81546
  scf3             110.67789
  hc4                1.10042
  hcs4             109.64897
  dih4             -119.32295
  hc5                1.10008
  hch5             108.29184
  dih5             117.79307
  cs6                1.85291
  csc6             101.40777
  dih6             -145.24747
  cc7                1.53523
  ccs7             112.28711
  dih7             -122.01115
  cc8                1.52519
  ccc8             113.62545
  dih8             -82.3946
  oc9                1.35671
  occ9             109.10124
  dih9             -154.81551
  co10                1.4641
  coc10             109.76162
  dih10             -0.66206
  cc11                1.56037
  ccc11             102.89863
  dih11             -23.28459
  oc12                1.20805
  occ12             128.24671
  dih12             24.26353
  cc13                1.55715
  ccc13             115.4274
  dih13             29.84362
  oc14                1.43619
  occ14             105.19771
  dih14             -131.0307
  cc15                1.52718
  cco15             109.35374
  dih15             160.41924
  cc16                1.54153
  ccc16             120.52724
  dih16             -62.37266
  cc17                1.53915
  ccc17             108.65826
  dih17             173.1034
  cc18                1.54063
  ccc18             109.71362
  dih18             -63.74703
  cc19                1.54035
  ccc19             119.59315
  dih19             105.08995
  cc20                1.54996
  ccc20             109.18347
  dih20             174.77955
  cc21                1.47503
  ccc21             107.12861
  dih21             -145.82921
  cc22                1.51686
  ccc22             119.19087
  dih22             -161.4957
  cc23                1.54839
  ccc23             112.19735
  dih23             -69.74877
  oc24                1.22267
  occ24             125.1402
  dih24             32.70341
  hc25                1.09242
  hcc25             108.99829
  dih25             -86.12235
  hc26                1.09876
  hco26             106.05504
  dih26             -86.75662
  hc27                1.09728
  hcc27             105.62591
  dih27             60.50917
  hc28                1.09937
  hcc28             106.51952
  dih28             -187.12447
  hc29                1.09613
  hcc29             108.6808
  dih29             56.416
  hc30                1.10325
  hcc30             106.21016
  dih30             -43.55889
  hc31                1.0968
  hcc31             108.25651
  dih31             -15.92252
  hc32                1.08586
  hcc32             122.51852
  dih32             36.55069
  hc33                1.08428
  hcc33             123.47657
  dih33             -169.59897
  ho34                0.97253
  hoc34             106.09556
  dih34             161.26457
  hc35                1.09555
  hcc35             110.49658
  dih35             -53.22469
  hc36                1.09819
  hcc36             111.43347
  dih36             66.26809
  hc37                1.09518
  hcc37             111.93703
  dih37             -172.69486
  hc38                1.096
  hcc38             109.67174
  dih38             -56.70181
  hc39                1.09485
  hcc39             110.7413
  dih39             -175.20748
  hc40                1.09018
  hcc40             112.57292
  dih40             64.08513
  hc41                1.09342
  hcc41             109.86699
  dih41             158.73811
  hc42                1.09931
  hcc42             105.48006
  dih42             87.55682
  hc43                1.09275
  hcc43             110.78886
  dih43             38.99114
一步都没计算呢
输出的.log文件显示
Density matrix is not changing but DIIS error= 3.10D-02 CofLast= 5.04D-04.
The SCF is confused.
Error termination via Lnk1e in /gaussian/g03/l502.exe at Sat May 16 18:00:59 2009.
Job cpu time:  0 days  7 hours  4 minutes 29.9 seconds.
File lengths (MBytes):  RWF= 438 Int=    0 D2E=    0 Chk=    19 Scr=    1
如何解决呢？

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