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注册: 2009-12-19
性别: GG
专业: 有机合成

[求助] 高斯优化The combination of multiplicity 1 and 169 electrons is impossible. 已有2人参与

大家帮我看看，我用AM1优化一个小分子，明明分子的净电荷为0，gaussian AM1后却提示：
Rotational constants (GHZ):    0.1489640    0.0741426    0.0676461
Standard basis: VSTO-6G (5D, 7F)
The combination of multiplicity 1 and 169 electrons is impossible.
Error termination via Lnk1e in /public/software/gaussian/g09/l301.exe at Thu Mar 20 14:51:03 2014.
Job cpu time:  0 days  0 hours  0 minutes  0.2 seconds.
File lengths (MBytes):  RWF=    9 Int=    0 D2E=    0 Chk=    1 Scr=    1
请问这是为什么

1.jpg是该分子的结构。
mol2文件是
# Name: CNF_108330
# Creating user name: 8004
# Creation time: Thu Mar 20 14:23:15 2014

# Modifying user name: 8004
# Modification time: Thu Mar 20 14:23:33 2014

@<TRIPOS>MOLECULE
CNF_108330
60 63    3 12    3
BIOPOLYMER
GAST_HUCK

@<TRIPOS>DICT
BIOPOLYMER macromol
@<TRIPOS>ATOM
   1 S       -28.910200  -33.982900 9.162600 S.3    1 SULFHYDRYL -0.054400
   2 N2       -27.720500  -32.153600 7.467800 N.pl3    2 K9Y701    -0.238900
   3 C3       -28.278800  -33.401400 7.603600 C.2    2 K9Y701    0.177900
   4 N7       -28.285800  -34.063500 6.517300 N.2    2 K9Y701    -0.214100
   5 C5       -27.382200  -32.130900 6.174200 C.2    2 K9Y701    0.124300
   6 C6       -27.670600  -33.204800 5.551500 N.2    2 K9Y701    -0.229100
   7 C10    -25.169824  -30.120425 3.788136 C.ar    2 K9Y701    -0.032500
   8 C11    -25.594463  -28.813576 4.049199 C.ar    2 K9Y701    0.076800
   9 C12    -26.538203  -28.592837 5.058967 C.ar    2 K9Y701    -0.032500
   10 C13    -27.106111  -29.673359 5.740376 C.ar    2 K9Y701    -0.055500
   11 C14    -26.714300  -30.983400 5.447000 C.ar    2 K9Y701    0.014300
   12 C15    -25.707579  -31.196829 4.499732 C.ar    2 K9Y701    -0.055500
   13 N16    -25.334033  -23.662391 0.941044 N.pl3    2 K9Y701    -0.106700
   14 C17    -25.914602  -24.604906 1.643775 C.2    2 K9Y701    0.218900
   15 C18    -27.212425  -24.288950 1.766220 C.2    2 K9Y701    -0.019400
   16 C19    -27.376965  -23.012102 1.066481 C.2    2 K9Y701    -0.004100
   17 N20    -26.232683  -22.708988 0.621081 N.2    2 K9Y701    -0.167200
   18 C21    -28.639484  -22.198354 0.899161 C.3    2 K9Y701    -0.046300
   19 C22    -24.034075  -23.616892 0.569383 C.ar    2 K9Y701    0.122800
   20 C23    -23.038547  -23.585276 1.549091 C.ar    2 K9Y701    -0.026500
   21 C24    -21.689931  -23.573876 1.181405 C.ar    2 K9Y701    -0.060800
   22 C25    -21.326914  -23.590300 -0.170263 C.ar    2 K9Y701    -0.049300
   23 C26    -22.326630  -23.584931 -1.149338 C.ar    2 K9Y701    -0.060800
   24 C27    -23.675275  -23.583037 -0.781914 C.ar    2 K9Y701    -0.026500
   25 C28    -19.850554  -23.611903 -0.585542 C.3    2 K9Y701    -0.032700
   26 N29    -25.278688  -25.692905 2.154276 N.am    2 K9Y701    -0.178700
   27 C30    -25.832829  -26.723791 2.836691 C.2    2 K9Y701    0.327100
   28 O31    -27.033114  -26.765225 3.029636 O.2    2 K9Y701    -0.377000
   29 N32    -25.053638  -27.731824 3.299678 N.am    2 K9Y701    -0.207800
   30 C33    -29.692639  -23.057216 0.145496 C.3    2 K9Y701    -0.085900
   31 C34    -29.189421  -21.802824 2.299094 C.3    2 K9Y701    -0.085900
   32 C35    -28.306700  -20.917190 0.085165 C.3    2 K9Y701    -0.085900
   33 H       -29.207159  -34.887611 8.833332 H       1 SULFHYDRYL 0.137000
   34 C1       -27.459700  -31.169900 8.512000 C.3    3 ETHYL    0.018600
   35 H3       -24.417877  -30.301969 3.027014 H       2 K9Y701    0.052800
   36 H4       -26.831327  -27.583571 5.328130 H       2 K9Y701    0.052800
   37 H5       -27.858386  -29.492842 6.502232 H       2 K9Y701    0.063800
   38 H6       -25.329955  -32.196587 4.318263 H       2 K9Y701    0.063800
   39 H7       -28.029786  -24.802087 2.265824 H       2 K9Y701    0.022100
   40 H8       -23.317762  -23.571590 2.597933 H       2 K9Y701    0.059500
   41 H9       -20.926799  -23.551472 1.953047 H       2 K9Y701    0.055000
   42 H10    -22.057306  -23.578634 -2.201059 H       2 K9Y701    0.055000
   43 H11    -24.444680  -23.548596 -1.547063 H       2 K9Y701    0.059500
   44 H12    -19.335010  -24.500405 -0.191084 H       2 K9Y701    0.038500
   45 H13    -19.357831  -22.709742 -0.193513 H       2 K9Y701    0.038500
   46 H14    -19.762970  -23.621061 -1.682594 H       2 K9Y701    0.038500
   47 H15    -24.292874  -25.726036 2.029491 H       2 K9Y701    0.234500
   48 H16    -24.076355  -27.755995 3.096686 H       2 K9Y701    0.231200
   49 H17    -29.919245  -23.970373 0.717232 H       2 K9Y701    0.013100
   50 H18    -29.319670  -23.353457 -0.846673 H       2 K9Y701    0.013100
   51 H19    -30.625541  -22.489248 0.008550 H       2 K9Y701    0.013100
   52 H20    -29.420701  -22.700328 2.892889 H       2 K9Y701    0.013100
   53 H21    -30.109584  -21.206862 2.196477 H       2 K9Y701    0.013100
   54 H22    -28.447100  -21.203735 2.848888 H       2 K9Y701    0.013100
   55 H23    -27.552740  -20.306844 0.604897 H       2 K9Y701    0.013100
   56 H24    -29.212612  -20.306547 -0.051125 H       2 K9Y701    0.013100
   57 H25    -27.911506  -21.183512 -0.906989 H       2 K9Y701    0.013100
   58 H1       -28.361447  -30.562220 8.677899 H       3 ETHYL    0.044300
   59 H2       -26.618699  -30.516183 8.236266 H       3 ETHYL    0.044300
   60 H26    -27.195547  -31.672045 9.454465 H       3 ETHYL    0.044300
@<TRIPOS>BOND
   1 1 33 1
   2 2 3 am
   3 5 2 am
   4 4 3 2
   5 3 1 1
   6 6 4 1
   7 5 6 2
   8 11 5 1
   9 8 7 ar
10 7 12 ar
11 8 9 ar
12 29 8 1
13 9 10 ar
14 10 11 ar
15 12 11 ar
16 14 13 1
17 13 17 1
18 13 19 1
19 14 15 2
20 26 14 1
21 15 16 1
22 16 17 2
23 16 18 1
24 18 30 1
25 18 31 1
26 18 32 1
27 19 20 ar
28 19 24 ar
29 20 21 ar
30 21 22 ar
31 23 22 ar
32 22 25 1
33 24 23 ar
34 27 26 1
35 27 28 2
36 29 27 1
37 34 58 1
38 7 35 1
39 9 36 1
40 10 37 1
41 12 38 1
42 15 39 1
43 20 40 1
44 21 41 1
45 23 42 1
46 24 43 1
47 25 44 1
48 25 45 1
49 25 46 1
50 26 47 1
51 29 48 1
52 30 49 1
53 30 50 1
54 30 51 1
55 31 52 1
56 31 53 1
57 31 54 1
58 32 55 1
59 32 56 1
60 32 57 1
61 2 34 1
62 34 59 1
63 34 60 1
@<TRIPOS>SUBSTRUCTURE
   1 SULFHYDRYL    1 PERM             0 ****  **** 1
   2 K9Y701    3 GROUP          4 A    **** 2 ROOT K9Y A 701
   3 ETHYL    34 PERM             0 ****  **** 1
@<TRIPOS>SET
UNK_ATOMS    STATIC    ATOMS AMSOM **** Atom types guessed for these atoms
32 0 0 2 3 0 0 4 5 6 7 8 9 10 11 12 13 14 15 16 \
17 18 19 20 21 22 23 24 25 30 31 32 0
LIGDB          STATIC    ATOMS AMSOM **** Atom types from ligand database
4 26 27 28 29
HETATM       STATIC    SUBSTS AMSOM ****
1 3
@<TRIPOS>ROTATABLE_BOND
5    4    1  1 1    0  1  10 0 359
8 15    7  2 1    0  1  10 0 359
18 17 28  3 1    0  1  10 0 359
23 22 26  4 1    0  1  10 0 359
24 23 54  5 1    0  1  10 0 359
25 23 57  6 1    0  1  10 0 359
26 23 60  7 1    0  1  10 0 359
32 31 49  8 1    0  1  10 0 359
61    3 63  9 1    0  1  10 0 359
@<TRIPOS>ANCHOR_ATOM
3
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0
@<TRIPOS>SEARCH_OPTS
1 0 1 1 3.000000e+001 0 9.500000e-001 6.500000e-001 8.700000e-001 0 0

高斯输入文件：
%chk=CNF_108330.chk
%mem=100MW
%nproc=1
# opt=(maxcycle=10000,maxstep=5000) am1 scf=(maxcycle=5000)

CNF_108330.mol2 file convert to .com file

0 1
S       -28.9102000 -33.9829000    9.1626000
N2       -27.7205000 -32.1536000    7.4678000
C3       -28.2788000 -33.4014000    7.6036000
N7       -28.2858000 -34.0635000    6.5173000
C5       -27.3822000 -32.1309000    6.1742000
C6       -27.6706000 -33.2048000    5.5515000
C10       -25.1698240 -30.1204250    3.7881360
C11       -25.5944630 -28.8135760    4.0491990
C12       -26.5382030 -28.5928370    5.0589670
C13       -27.1061110 -29.6733590    5.7403760
C14       -26.7143000 -30.9834000    5.4470000
C15       -25.7075790 -31.1968290    4.4997320
N16       -29.0063010 -26.6930400    3.4269560
C17       -27.7693120 -26.8677010    3.0287470
C18       -27.7398810 -27.9472850    2.2332660
C19       -29.1164130 -28.4479470    2.1939280
N20       -29.7922260 -27.6666650    2.9236630
C21       -29.6485900 -29.6503110    1.4487800
C22       -29.4664730 -25.6984040    4.2200720
C23       -29.1278200 -25.6860100    5.5754560
C24       -29.5660690 -24.6461390    6.4004970
C25       -30.3500950 -23.6120020    5.8761670
C26       -30.7180740 -23.6465860    4.5265590
C27       -30.2908840 -24.6932370    3.7044410
C28       -30.8088080 -22.4483140    6.7638470
N29       -26.7215300 -26.0795640    3.3889420
C30       -25.4253530 -26.4483800    3.5282010
O31       -24.5845030 -25.6395650    3.8723230
N32       -25.0536380 -27.7318240    3.2996780
C33       -29.3893040 -29.4528980    -0.0706230
C34       -28.9179790 -30.9308450    1.9438830
C35       -31.1728440 -29.7767350    1.7233370
H       -29.2071590 -34.8876110    8.8333320
C1       -27.4597000 -31.1699000    8.5120000
H3       -24.4178770 -30.3019690    3.0270140
H4       -26.8313270 -27.5835710    5.3281300
H5       -27.8583860 -29.4928420    6.5022320
H6       -25.3299550 -32.1965870    4.3182630
H7       -26.9194380 -28.4230400    1.7026770
H8       -28.5206390 -26.4874340    5.9844420
H9       -29.2937300 -24.6479450    7.4512750
H10       -31.3415610 -22.8599190    4.1129020
H11       -30.6053190 -24.7287170    2.6659350
H12       -29.9515900 -21.9039810    7.1877530
H13       -31.4199870 -22.8483280    7.5865280
H14       -31.4134630 -21.7381820    6.1795680
H15       -26.9338600 -25.1297030    3.5918580
H16       -24.4083460 -27.9542620    2.5709870
H17       -28.3100130 -29.3517750    -0.2629520
H18       -29.8932640 -28.5468820    -0.4399850
H19       -29.7673000 -30.3153330    -0.6406890
H20       -27.8345560 -30.8528160    1.7658120
H21       -29.2949090 -31.8184590    1.4124110
H22       -29.0836570 -31.0755800    3.0226930
H23       -31.3685380 -29.9055690    2.7986040
H24       -31.5850640 -30.6469680    1.1895720
H25       -31.7015470 -28.8738410    1.3816700
H1       -28.3614470 -30.5622200    8.6778990
H2       -26.6186990 -30.5161830    8.2362660
H26       -27.1955470 -31.6720450    9.4544650

AMQ后出错：

1.jpg

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