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zh7096457

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1321.4
散金: 425
红花: 1
帖子: 191
在线: 350.2小时
虫号: 1789889
注册: 2012-05-02
性别: GG
专业: 有机分子功能材料化学

[求助] 求助关于酞菁铁的计算问题

%chk=PcFe.chk
%mem=200MW
%nproc=4
# opt b3lyp geom=connectivity gen pseudo=read

Title Card Required

0 1
C
C                1             B1
C                2             B2 1             A1
N                3             B3 2             A2 1             D1
C                4             B4 3             A3 2             D2
C                5             B5 4             A4 3             D3
C                6             B6 5             A5 4             D4
C                7             B7 6             A6 5             D5
N                8             B8 7             A7 6             D6
C                9             B9 8             A8 7             D7
N                8          B10 7             A9 6             D8
C                10          B11 9          A10 8             D9
C                12          B12 10          A11 9          D10
C                13          B13 12          A12 10          D11
N                14          B14 13          A13 12          D12
C                15          B15 14          A14 13          D13
N                14          B16 13          A15 12          D14
C                3          B17 2          A16 1          D15
C                18          B18 3          A17 2          D16
C                19          B19 18          A18 3          D17
N                20          B20 19          A19 18          D18
C                21          B21 20          A20 19          D19
N                22          B22 21          A21 20          D20
N                16          B23 15          A22 14          D21
C                12          B24 10          A23 9          D22
C                25          B25 12          A24 10          D23
C                26          B26 25          A25 12          D24
C                27          B27 26          A26 25          D25
C                6          B28 5          A27 4          D26
C                29          B29 6          A28 5          D27
C                30          B30 29          A29 6          D28
C                7          B31 6          A30 5          D29
C                18          B32 3          A31 2          D30
C                33          B33 18          A32 3          D31
C                34          B34 33          A33 18          D32
C                19          B35 18          A34 3          D33
C                1          B36 2          A35 3          D34
C                37          B37 1          A36 2          D35
C                38          B38 37          A37 1          D36
C                2          B39 1          A38 37          D37
O                26          B40 25          A39 12          D38
C                41          B41 26          A40 25          D39
C                42          B42 41          A41 26          D40
C                43          B43 42          A42 41          D41
C                44          B44 43          A43 42          D42
C                45          B45 44          A44 43          D43
C                42          B46 41          A45 26          D44
C                45          B47 44          A46 43          D45
C                48          B48 45          A47 44          D46
C                49          B49 48          A48 45          D47
O                46          B50 45          A49 44          D48
O                50          B51 49          A50 48          D49
C                48          B52 45          A51 44          D50
H                25          B53 12          A52 10          D51
H                27          B54 26          A53 25          D52
H                28          B55 27          A54 26          D53
H                29          B56 6          A55 5          D54
H                32          B57 7          A56 6          D55
H                33          B58 18          A57 3          D56
H                36          B59 19          A58 18          D57
H                37          B60 1          A59 2          D58
H                40          B61 2          A60 1          D59
H                43          B62 42          A61 41          D60
H                44          B63 43          A62 42          D61
H                47          B64 42          A63 41          D62
H                49          B65 48          A64 45          D63
H                53          B66 48          A65 45          D64
H                53          B67 48          A66 45          D65
H                53          B68 48          A67 45          D66
C                34          B69 33          A68 18          D67
C                35          B70 34          A69 33          D68
O                70          B71 34          A70 33          D69
O                71          B72 35          A71 34          D70
O                70          B73 34          A72 33          D71
H                74          B74 70          A73 34          D72
O                71          B75 35          A74 34          D73
H                76          B76 71          A75 35          D74
C                38          B77 37          A76 1          D75
O                78          B78 38          A77 37          D76
O                78          B79 38          A78 37          D77
H                80          B80 78          A79 38          D78
C                39          B81 38          A80 37          D79
O                82          B82 39          A81 38          D80
O                82          B83 39          A82 38          D81
H                84          B84 82          A83 39          D82
C                31          B85 30          A84 29          D83
O                86          B86 31          A85 30          D84
O                86          B87 31          A86 30          D85
H                88          B88 86          A87 31          D86
C                30          B89 29          A88 6          D87
O                90          B90 30          A89 29          D88
O                90          B91 30          A90 29          D89
H                92          B92 90          A91 30          D90
Fe             15          B93 14          A92 13          D91

B1          1.41191598
B2          1.46187376
B3          1.37165474
B4          1.37078245
B5          4.65994878
B6          1.41145218
B7          1.46308413
B8          1.37279621
B9          1.36950751
B10          1.33052450
B11          4.65992955
B12          1.41158062
B13          1.46188338
B14          1.37227309
B15          1.37148904
B16          1.33197600
B17          3.71823104
B18          1.41174996
B19          1.46225074
B20          1.36927188
B21          1.37286852
B22          1.33101245
B23          1.33057272
B24          1.39243974
B25          1.39505359
B26          1.40948871
B27          1.39250706
B28          1.39142439
B29          1.39850773
B30          1.42185902
B31          1.39177410
B32          1.39202149
B33          1.39843210
B34          1.42214635
B35          1.39167679
B36          1.39206265
B37          1.39821342
B38          1.42219920
B39          1.39209030
B40          1.38198352
B41          1.37431139
B42          1.40451762
B43          1.38475119
B44          1.40949256
B45          1.40993747
B46          1.39245684
B47          1.45303968
B48          1.35808146
B49          1.45456063
B50          1.36115543
B51          1.20811357
B52          1.50545809
B53          1.08433432
B54          1.08493433
B55          1.08523867
B56          1.08433851
B57          1.08442712
B58          1.08445108
B59          1.08433262
B60          1.08443486
B61          1.08442236
B62          1.08446931
B63          1.08507729
B64          1.08315210
B65          1.08441248
B66          1.09291690
B67          1.09700866
B68          1.09703076
B69          1.49730807
B70          1.49671457
B71          1.21217964
B72          1.21270120
B73          1.35297186
B74          0.97612596
B75          1.35269679
B76          0.97608245
B77          1.49700281
B78          1.21233198
B79          1.35298728
B80          0.97609653
B81          1.49715679
B82          1.21228422
B83          1.35291061
B84          0.97612747
B85          1.49730709
B86          1.21213987
B87          1.35297230
B88          0.97614867
B89          1.49693587
B90          1.21269564
B91          1.35244942
B92          0.97609017
B93          2.01307180
A1          106.69935540
A2          108.09149195
A3          110.39818609
A4          96.42701060
A5          41.32584100
A6          106.68126645
A7          108.03328574
A8          110.45092429
A9          124.34307059
A10          96.56616075
A11          41.25786144
A12       106.68014074
A13       108.33584916
A14       110.15343566
A15       124.21717836
A16       140.96714199
A17       124.17445483
A18       106.71962200
A19       108.12887511
A20       110.43468911
A21       127.60564626
A22       127.63134680
A23       162.72033217
A24       117.16680821
A25       121.92809117
A26       120.43050714
A27       162.20675391
A28       118.67941504
A29       120.40901045
A30       120.84597164
A31       114.99891442
A32       118.67132928
A33       120.45416133
A34       120.88540015
A35       120.85740157
A36       118.66186566
A37       120.44156468
A38       120.85629692
A39       116.82690425
A40       121.48229102
A41       115.69778529
A42       119.48068150
A43       121.52662923
A44       117.40176807
A45       123.37721726
A46       124.53754557
A47       118.62139902
A48       123.26790272
A49       121.84554796
A50       126.48177722
A51       120.21434263
A52       122.22442634
A53       119.11786603
A54       120.98361502
A55       121.51675062
A56       121.51498520
A57       121.50247413
A58       121.52111682
A59       121.52249551
A60       121.51163501
A61       118.92256072
A62       119.04893874
A63       122.16683792
A64       121.75059179
A65       110.97506453
A66       111.11570342
A67       111.14782517
A68       115.38935361
A69       124.12786979
A70       124.29787011
A71       124.27912002
A72       112.67110803
A73       105.97162454
A74       112.76385627
A75       105.99250002
A76       115.40123293
A77       124.29483806
A78       112.71562207
A79       105.96636780
A80       124.05594049
A81       124.29164421
A82       112.69884622
A83       105.96940450
A84       124.06409208
A85       124.27572659
A86       112.69433214
A87       105.95316244
A88       115.35354603
A89       124.24287125
A90       112.76300704
A91       106.02140262
A92       124.98015375
D1          0.06541416
D2          -0.00482515
D3          179.77163571
D4       -180.00000000
D5          -0.14402077
D6          -0.07273807
D7          0.04526932
D8          179.77898283
D9          179.94691912
D10       179.78167010
D11          0.01571792
D12          -0.00974066
D13          0.03523078
D14       179.96462158
D15       -179.89799633
D16       179.94186593
D17          0.09451933
D18          -0.03336069
D19          0.00000000
D20       -179.89635762
D21       179.94051388
D22       178.66890672
D23          1.18130235
D24          0.28518128
D25          -0.68702074
D26       179.02427638
D27          0.80055837
D28          2.13947506
D29       179.22864887
D30          0.55196314
D31       179.39672323
D32          2.25710432
D33       179.47491001
D34       -179.49837633
D35          0.01224144
D36          -2.17877568
D37          1.07973763
D38       175.74876871
D39       132.62515224
D40       157.71287329
D41       177.37479679
D42          0.27751789
D43          -0.40638574
D44       -25.23254549
D45       179.74356809
D46       179.74555206
D47          -0.05828231
D48       -179.66890907
D49       -179.93601505
D50          -0.19337801
D51       -179.02432047
D52       178.97230393
D53       179.91935781
D54       -177.93322132
D55       -178.76980246
D56          0.69637066
D57       -178.66252067
D58       178.75374849
D59       178.77451816
D60          -2.50077786
D61       -179.99517020
D62          2.07711274
D63       179.99556756
D64       -179.88413693
D65          59.73321855
D66       -59.45440745
D67       -174.15149544
D68       172.64278494
D69       -36.69614167
D70       148.37061374
D71       138.64235037
D72       -179.42667061
D73       -36.27846029
D74       -179.55541947
D75       174.24185029
D76          35.99870189
D77       -139.38734006
D78       179.52884453
D79       -172.81854916
D80       -147.13029117
D81          37.50332585
D82       179.51075744
D83       172.82885929
D84       146.98599137
D85       -37.66729766
D86       -179.53007056
D87       -174.30186568
D88       -35.61062411
D89       139.77872462
D90       -179.46418267
D91       -179.77369924

1 2 1.5 5 1.0 37 1.5
2 3 1.0 40 1.5
3 4 1.5 23 1.5
4 5 1.5 94 1.0
5 11 1.5
6 7 1.5 10 1.0 29 1.5
7 8 1.0 32 1.5
8 9 1.5 11 1.5
9 10 1.5 94 1.0
10 17 1.5
11
12 13 1.5 16 1.0 25 1.5
13 14 1.0 28 1.5
14 15 1.5 17 1.5
15 16 1.5 94 1.0
16 24 1.5
17
18 19 1.5 22 1.0 33 1.5
19 20 1.0 36 1.5
20 21 1.5 24 1.5
21 22 1.5 94 1.0
22 23 1.5
23
24
25 26 1.5 54 1.0
26 27 1.5 41 1.0
27 28 1.5 55 1.0
28 56 1.0
29 30 1.5 57 1.0
30 31 1.5 90 1.0
31 32 1.5 86 1.0
32 58 1.0
33 34 1.5 59 1.0
34 35 1.5 70 1.0
35 36 1.5 71 1.0
36 60 1.0
37 38 1.5 61 1.0
38 39 1.5 78 1.0
39 40 1.5 82 1.0
40 62 1.0
41 42 1.0
42 43 1.5 47 1.5
43 44 2.0 63 1.0
44 45 1.5 64 1.0
45 46 1.5 48 1.0
46 47 1.5 51 1.0
47 65 1.0
48 49 2.0 53 1.0
49 50 1.0 66 1.0
50 51 1.0 52 2.0
51
52
53 67 1.0 68 1.0 69 1.0
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70 72 2.0 74 1.0
71 73 2.0 76 1.0
72
73
74 75 1.0
75
76 77 1.0
77
78 79 2.0 80 1.0
79
80 81 1.0
81
82 83 2.0 84 1.0
83
84 85 1.0
85
86 87 2.0 88 1.0
87
88 89 1.0
89
90 91 2.0 92 1.0
91
92 93 1.0
93
94

C H O N 0
6-31g(d)
****
Fe 0
lanl2dz
****

Fe 0
lanl2dz

上面是计算输入文件，然后得出酞菁铁的LUMO能图如下所示，

FEPC2.jpg
但是觉得有些问题，又不知道哪里出错了，求各位大神指导一下，不胜感激！

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