CCL:G: oniom calculation
- From: "Keerthi Jayasundera"
<jaya0046:+:d.umn.edu>
- Subject: CCL:G: oniom calculation
- Date: Sat, 7 Jul 2007 14:47:12 -0400
Sent to CCL by: "Keerthi Jayasundera" [jaya0046^d.umn.edu]
I am a beginner to oniom I am trying an oniom calculation for a peptide chain
with a triazole ring in the middle. I always get an error message in the middle
of the calculation.
As a start I used a 3-layer oniom as given in the gaussian tutorial. So I got a
message saying that same parameter is missing to a N atom in the high layer.
Anyway I found that could come with the "Amber" So I changed it to UFF
in the low layer. Now I get some other error which does not give any
understandable message.
I think I have not used commands correctly. Please someone help me to solve the
problem
Here is my input file.
%chk=quick.chk
%mem=6MW
%nproc=1
opt=rcfc oniom(rhf/6-31g:ram1:amber) geom=connectivity
Title Card Required
0 1 0 1 0 1 0 1 0 1 0 1
C-CM- 0 -0.979628 -1.159218 0.000009 H
C-CM- 0 0.422122 -1.159218 0.000009 H
H-H4- 0 1.066495 -2.031924 0.000034 M H-H4 2
N- 0 -0.310937 1.003031 -0.000095 H
N-N2- 0 0.846120 0.211578 0.000009 H
N-N3--0.516300 0 -1.419355 0.161290 0.000000 H
C-CT-0.039700 0 -2.859630 0.320067 0.000068 H
H-H1-0.110500 0 -3.277620 -0.150672 -0.889757 M H-H1 7
C-CT-0.056000 0 -3.483217 -0.326921 1.232208 M H-H1 7
C-C-0.536600 0 -3.248651 1.791511 0.000147 M H-H1 7
H-HC--0.017300 0 -3.250175 -1.391678 1.241385 M
H-HC--0.017300 0 -3.081256 0.140223 2.131266 M
C-CT-0.013600 0 -4.981165 -0.140179 1.195083 M
O-O--0.581900 0 -2.355867 2.678364 0.000146 M
H-HC--0.042500 0 -5.215008 0.924407 1.186354 M
H-HC--0.042500 0 -5.383929 -0.607494 0.296474 M
C-C-0.805400 0 -5.605570 -0.788016 2.428839 M
O-O2--0.818800 0 -5.734708 -0.067706 3.454547 M
O-O2--0.818800 0 -5.947450 -1.997018 2.333810 M
N-N--0.415700 0 -4.667286 2.176705 0.000223 M
H-H-0.271900 0 -5.358580 1.538797 0.339614 M
C-CT--0.087500 0 -5.063971 3.480727 -0.491479 M
H-H1-0.096900 0 -4.580882 4.256153 0.103028 M
C-CT-0.298500 0 -4.660558 3.663221 -1.950786 L H-H1 22
C-C-0.597300 0 -6.571867 3.665676 -0.399129 L H-H1 22
H-HC--0.029700 0 -3.578481 3.570399 -2.043492 L
C-CT--0.319200 0 -5.336934 2.594335 -2.802621 L
C-CT--0.319200 0 -5.094761 5.044582 -2.429256 L
O-O--0.567900 0 -7.292069 2.741987 0.060956 L
H-HC-0.079100 0 -6.419114 2.686824 -2.710783 L
H-HC-0.079100 0 -5.048915 2.724325 -3.845812 L
H-HC-0.079100 0 -5.026906 1.606779 -2.460984 L
H-HC-0.079100 0 -4.611580 5.808946 -1.820665 L
H-HC-0.079100 0 -4.806645 5.175545 -3.472299 L
H-HC-0.079100 0 -6.176850 5.137991 -2.337278 L
N-N--0.516300 0 -7.186941 4.923315 -0.847381 L
H-H-0.293600 0 -6.651063 5.581231 -1.376513 L
C-CT-0.039700 0 -8.569717 5.209666 -0.522518 L
H-H1-0.110500 0 -9.210774 4.437288 -0.947463 L
C-CT-0.056000 0 -8.783229 5.244046 0.987069 L
C-C-0.536600 0 -8.996294 6.558691 -1.083453 L
H-HC--0.017300 0 -8.518191 4.276855 1.414148 L
H-HC--0.017300 0 -8.154675 6.018939 1.425887 L
C-CT-0.013600 0 -10.233003 5.544569 1.283615 L
O-O--0.581900 0 -8.175766 7.258267 -1.732221 L
H-HC--0.042500 0 -10.498670 6.511888 0.857216 L
H-HC--0.042500 0 -10.862188 4.769803 0.845477 L
C-C-0.805400 0 -10.446796 5.578994 2.795182 L
O-O2--0.818800 0 -10.298521 6.688991 3.372697 L
O-O2--0.818800 0 -10.756343 4.494968 3.357912 L
N-N--0.415700 0 -10.366797 7.044417 -0.867366 L
H-H-0.271900 0 -10.957507 6.593282 -0.198382 L
C-CT--0.002400 0 -10.861782 8.176899 -1.623723 L
H-H1-0.097800 0 -10.239071 9.048695 -1.422967 L
C-CT--0.034300 0 -10.832645 7.891714 -3.121536 L
C-C-0.597300 0 -12.297546 8.506169 -1.240775 L
H-HC-0.029500 0 -9.808555 7.685743 -3.432851 L
H-HC-0.029500 0 -11.459040 7.026711 -3.339479 L
C-CA-0.011800 0 -11.331632 9.017578 -3.995345 L
O-O--0.567900 0 -12.888752 7.820305 -0.366912 L
C-CA--0.125600 0 -11.350562 8.867789 -5.387180 L
C-CA--0.125600 0 -11.775340 10.211216 -3.413663 L
H-HA-0.133000 0 -11.005104 7.938457 -5.840061 L
C-CA--0.170400 0 -11.813199 9.911636 -6.197334 L
C-CA--0.170400 0 -12.237977 11.255063 -4.223817 L
H-HA-0.133000 0 -11.760602 10.327838 -2.330020 L
H-HA-0.143000 0 -11.827938 9.795014 -7.280977 L
C-CA--0.107200 0 -12.256907 11.105274 -5.615652 L
H-HA-0.143000 0 -12.583435 12.184395 -3.770936 L
H-HA-0.129700 0 -12.617104 11.917984 -6.246414 L
N-N--0.347900 0 -12.993637 9.625381 -1.891714 L
H-H-0.274700 0 -12.550033 10.125419 -2.635473 L
C-CT--0.263700 0 -14.322568 10.004049 -1.455647 L
H-H1-0.156000 0 -15.001717 9.161287 -1.584520 L
C-CT--0.000700 0 -14.323143 10.410005 0.014326 L
C-C-0.734100 0 -14.849615 11.181352 -2.263524 L
H-HC-0.032700 0 -13.982173 9.572662 0.623175 L
H-HC-0.032700 0 -13.654477 11.258795 0.157651 L
C-CT-0.039000 0 -15.736543 10.800370 0.433298 L
O-O2--0.589400 0 -14.141789 11.688069 -3.172254 L
H-HC-0.028500 0 -16.078044 11.638013 -0.174841 L
H-HC-0.028500 0 -16.405741 9.951881 0.290683 L
C-CT-0.048600 0 -15.737119 11.206327 1.903273 L
H-H1-0.068700 0 -15.396149 10.368984 2.512121 L
H-H1-0.068700 0 -15.068452 12.055116 2.046597 L
N-N2--0.529500 0 -17.095392 11.592620 2.346300 L
H-H-0.345600 0 -17.850021 11.554247 1.676106 L
C-CA-0.807600 0 -17.367676 11.987984 3.586642 L
N-N2--0.862700 0 -16.427662 12.064208 4.524438 L
N-N2--0.862700 0 -18.624431 12.312365 3.876888 L
H-H-0.447800 0 -15.474243 11.817145 4.300713 L
H-H-0.447800 0 -16.671555 12.368807 5.456015 L
H-H-0.447800 0 -19.335864 12.253370 3.162407 L
H-H-0.447800 0 -18.861600 12.616204 4.810447 L
O-OH- 0 -16.149152 11.711677 -1.989919 L
H-HO- 0 -16.493627 12.138214 -2.777956 L
C-CT- 0 -1.971529 -2.337238 0.000148 H
H-H1- 0 -2.312409 -2.516359 0.998454 M H-H1 97
H-H1- 0 -2.807007 -2.100096 -0.624865 M H-H1 97
N-N- 0 -1.302226 -3.541423 -0.512564 H
H-H- 0 -1.939344 -4.059457 -1.083284 M H-H 100
C-C-0.597300 0 -0.864453 -4.376461 0.615251 M H-H 100
C-CT--0.024900 0 -0.037047 -5.628013 0.359323 M
O-O--0.567900 0 -1.173802 -4.056507 1.792326 M
N-N--0.415700 0 0.287099 -6.301875 1.600469 M
H-H1-0.084300 0 0.882942 -5.339427 -0.149046 M
C-CT-0.211700 0 -0.840250 -6.536712 -0.565206 M
H-H-0.271900 0 -0.030927 -5.926491 2.471070 M
H-H1-0.035200 0 -0.257411 -7.428659 -0.795052 M
H-H1-0.035200 0 -1.768812 -6.826793 -0.073551 M
O-OH--0.654600 0 -1.140564 -5.838678 -1.776594 M
H-HO-0.427500 0 -1.646188 -6.410710 -2.358593 L H-HO 111
C-C-0.597300 0 1.083440 -7.537316 1.579817 M
C-CT--0.059700 0 1.182562 -8.399803 2.829927 L H-H2 113
O-O--0.567900 0 1.683197 -7.881810 0.528539 L H-H1 113
N-N--0.415700 0 2.011332 -9.565021 2.595383 L
H-H1-0.086900 0 0.179485 -8.717971 3.114015 L
C-CT-0.130300 0 1.787312 -7.563573 3.952701 L
H-H-0.271900 0 2.427990 -9.709793 1.697922 L
H-HC-0.018700 0 1.840278 -8.160662 4.863074 L
C-CT--0.320400 0 3.190484 -7.117729 3.555261 L
C-CT--0.043000 0 0.915074 -6.337240 4.199546 L
H-HC-0.088200 0 3.138271 -6.520160 2.645160 L
H-HC-0.088200 0 3.623208 -6.519964 4.357462 L
H-HC-0.088200 0 3.814318 -7.993944 3.378686 L
H-HC-0.023600 0 0.862007 -5.739377 3.289687 L
H-HC-0.023600 0 -0.088004 -6.655407 4.483633 L
C-CT--0.066000 0 1.519823 -5.501009 5.322319 L
H-HC-0.018600 0 2.522801 -5.182068 5.038746 L
H-HC-0.018600 0 0.896743 -4.624314 5.499167 L
H-HC-0.018600 0 1.572790 -6.098098 6.232692 L
C-C-0.536600 0 2.239625 -10.534308 3.676709 L
C-CT-0.039700 0 3.284848 -11.628043 3.510163 L
O-O--0.581900 0 1.570859 -10.459764 4.740083 L
N-N--0.516300 0 3.349503 -12.471304 4.686740 L
H-H1-0.110500 0 4.255202 -11.160138 3.344097 L
C-CT-0.056000 0 2.917005 -12.439652 2.272582 L
H-H-0.293600 0 2.749247 -12.289694 5.465655 L
H-HC--0.017300 0 3.668607 -13.211525 2.107031 L
H-HC--0.017300 0 1.943386 -12.906989 2.420098 L
C-CT-0.013600 0 2.860022 -11.527101 1.070874 L
H-HC--0.042500 0 2.108260 -10.755186 1.235505 L
H-HC--0.042500 0 3.833481 -11.059722 0.922437 L
C-C-0.805400 0 2.491696 -12.339774 -0.168330 L
O-O2--0.818800 0 1.266381 -12.454522 -0.438582 L
O-O2--0.818800 0 3.439166 -12.838062 -0.832867 L
C-C-0.597300 0 4.297472 -13.593752 4.735361 L
C-CT--0.024900 0 4.292558 -14.543002 5.925061 L
O-O--0.567900 0 5.113049 -13.769784 3.793332 L
N-N3--0.415700 0 5.300035 -15.573477 5.774352 L
H-H1-0.084300 0 3.307903 -15.004749 5.998170 L
C-CT-0.211700 0 4.537363 -13.715592 7.182473 L
H-H-0.271900 0 5.883024 -15.587765 4.961997 L
H-H1-0.035200 0 4.505016 -14.364945 8.057342 L
H-H1-0.035200 0 5.515908 -13.239521 7.119974 L
O-OH--0.654600 0 3.525587 -12.711534 7.296830 L
H-HO-0.427500 0 3.679694 -12.190672 8.088381 L
H-H-0.271900 0 5.412337 -16.270352 6.482698 L
1 2 2.0 6 1.0 97 1.0
2 3 1.0 5 1.0
3
4 5 2.0 6 1.0
5
6 7 1.0
7 8 1.0 9 1.0 10 1.0
8
9 11 1.0 12 1.0 13 1.0
10 14 2.0 20 1.0
11
12
13 15 1.0 16 1.0 17 1.0
14
15
16
17 18 1.5 19 1.5
18
19
20 21 1.0 22 1.0
21
22 23 1.0 24 1.0 25 1.0
23
24 26 1.0 27 1.0 28 1.0
25 29 2.0 36 1.0
26
27 30 1.0 31 1.0 32 1.0
28 33 1.0 34 1.0 35 1.0
29
30
31
32
33
34
35
36 37 1.0 38 1.0
37
38 39 1.0 40 1.0 41 1.0
39
40 42 1.0 43 1.0 44 1.0
41 45 2.0 51 1.0
42
43
44 46 1.0 47 1.0 48 1.0
45
46
47
48 49 1.5 50 1.5
49
50
51 52 1.0 53 1.0
52
53 54 1.0 55 1.0 56 1.0
54
55 57 1.0 58 1.0 59 1.0
56 60 2.0 71 1.0
57
58
59 61 1.5 62 1.5
60
61 63 1.0 64 1.5
62 65 1.5 66 1.0
63
64 67 1.0 68 1.5
65 68 1.5 69 1.0
66
67
68 70 1.0
69
70
71 72 1.0 73 1.0
72
73 74 1.0 75 1.0 76 1.0
74
75 77 1.0 78 1.0 79 1.0
76 80 2.0 95 1.0
77
78
79 81 1.0 82 1.0 83 1.0
80
81
82
83 84 1.0 85 1.0 86 1.0
84
85
86 87 1.0 88 1.5
87
88 89 1.5 90 1.5
89 91 1.0 92 1.0
90 93 1.0 94 1.0
91
92
93
94
95 96 1.0
96
97 98 1.0 99 1.0 100 1.0
98
99
100 101 1.0 102 1.0
101
102 103 1.0 104 2.0
103 105 1.0 106 1.0 107 1.0
104
105 108 1.0 113 1.0
106
107 109 1.0 110 1.0 111 1.0
108
109
110
111 112 1.0
112
113 114 1.0 115 2.0
114 116 1.0 117 1.0 118 1.0
115
116 119 1.0 132 1.0
117
118 120 1.0 121 1.0 122 1.0
119
120
121 123 1.0 124 1.0 125 1.0
122 126 1.0 127 1.0 128 1.0
123
124
125
126
127
128 129 1.0 130 1.0 131 1.0
129
130
131
132 133 1.0 134 2.0
133 135 1.0 136 1.0 137 1.0
134
135 138 1.0 147 1.0
136
137 139 1.0 140 1.0 141 1.0
138
139
140
141 142 1.0 143 1.0 144 1.0
142
143
144 145 1.5 146 1.5
145
146
147 148 1.0 149 2.0
148 150 1.0 151 1.0 152 1.0
149
150 153 1.0 158 1.0
151
152 154 1.0 155 1.0 156 1.0
153
154
155
156 157 1.0
157
158