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  • Committer: benomrane_b at yahoo
  • Date: 2014-07-02 17:22:21 UTC
  • Revision ID: benomrane_b@yahoo.fr-20140702172221-vf3hdle85h6szhhf
Release version 1.1.1 2013-12-11

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Lines of Context:
testfiles/co.fchk
 
1
co optimized                                                            
 
2
SP        RHF                                                         3-21G               
 
3
Number of atoms                            I                2
 
4
Charge                                     I                0
 
5
Multiplicity                               I                1
 
6
Number of electrons                        I               14
 
7
Number of alpha electrons                  I                7
 
8
Number of beta electrons                   I                7
 
9
Number of basis functions                  I               18
 
10
Number of independant functions            I               18
 
11
Number of point charges in /Mol/           I                0
 
12
Number of translation vectors              I                0
 
13
Info1-9                                    I   N=           9
 
14
          12          11           0           0           0         111
 
15
           1           1           2
 
16
Num ILSW                                   I              100
 
17
ILSW                                       I   N=         100
 
18
           0           1           0           0           2           0
 
19
           0           0           0           0           0     1000000
 
20
           0           0           0           0           0           0
 
21
           0     1000000           0           0           0           0
 
22
           1           0           0           0     1000000           0
 
23
           0           0      100000           0          -1           0
 
24
           0           0           0           0           0           0
 
25
           0           0           0           1           0           0
 
26
           0           0           1     1000000     1000000           0
 
27
           0           0           0           0           0           0
 
28
           0           0           0           0           0           0
 
29
           0           0           0           0           0           0
 
30
           0           0           0           0           0           0
 
31
           0           0           0           0           0           0
 
32
           0           0           0           0           0           0
 
33
           0           0           0           0           0           0
 
34
           0           0           0           0
 
35
Number of contracted shells                I                6
 
36
Highest angular momentum                   I                1
 
37
Largest degree of contraction              I                3
 
38
Number of primitive shells                 I               12
 
39
Pure/Cartesian d shells                    I                1
 
40
Pure/Cartesian f shells                    I                0
 
41
Virial Ratio                               R      2.003393627816254E+00
 
42
SCF Energy                                 R     -1.120932976164837E+02
 
43
Total Energy                               R     -1.120932976164837E+02
 
44
RMS Density                                R      9.659656086868543E-05
 
45
Atomic numbers                             I   N=           2
 
46
           6           8
 
47
Nuclear charges                            R   N=           2
 
48
  6.00000000E+00  8.00000000E+00
 
49
Current cartesian coordinates              R   N=           6
 
50
  0.00000000E+00  0.00000000E+00 -1.21908825E+00  0.00000000E+00  0.00000000E+00
 
51
  9.14316184E-01
 
52
Int Atom Types                             I   N=           2
 
53
           0           0
 
54
Force Field                                I                0
 
55
MM charges                                 R   N=           2
 
56
  0.00000000E+00  0.00000000E+00
 
57
Integer atomic weights                     I   N=           2
 
58
          12          16
 
59
Real atomic weights                        R   N=           2
 
60
  1.20000000E+01  1.59949146E+01
 
61
Atom residue info                          I   N=           2
 
62
           0           0
 
63
Atom fragment info                         I   N=           2
 
64
           0           0
 
65
Atom residue num                           I   N=           2
 
66
           0           0
 
67
Nuclear spins                              I   N=           2
 
68
           0           0
 
69
Nuclear ZEff                               R   N=           2
 
70
 -3.60000000E+00 -5.60000000E+00
 
71
Nuclear QMom                               R   N=           2
 
72
  0.00000000E+00  0.00000000E+00
 
73
Nuclear GFac                               R   N=           2
 
74
  0.00000000E+00  0.00000000E+00
 
75
MicOpt                                     I   N=           2
 
76
          -1          -1
 
77
Constraint Structure                       R   N=           6
 
78
  0.00000000E+00  0.00000000E+00 -1.21908825E+00  0.00000000E+00  0.00000000E+00
 
79
  9.14316184E-01
 
80
ONIOM Charges                              I   N=          16
 
81
           0           0           0           0           0           0
 
82
           0           0           0           0           0           0
 
83
           0           0           0           0
 
84
ONIOM Multiplicities                       I   N=          16
 
85
           1           0           0           0           0           0
 
86
           0           0           0           0           0           0
 
87
           0           0           0           0
 
88
Atom Layers                                I   N=           2
 
89
           1           1
 
90
Atom Modifiers                             I   N=           2
 
91
           0           0
 
92
Int Atom Modified Types                    I   N=           2
 
93
           0           0
 
94
Link Atoms                                 I   N=           2
 
95
           0           0
 
96
Atom Modified MM Charges                   R   N=           2
 
97
  0.00000000E+00  0.00000000E+00
 
98
Link Distances                             R   N=           8
 
99
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
100
  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
101
MxBond                                     I                1
 
102
NBond                                      I   N=           2
 
103
           1           1
 
104
IBond                                      I   N=           2
 
105
           2           1
 
106
RBond                                      R   N=           2
 
107
  2.00000000E+00  2.00000000E+00
 
108
Shell types                                I   N=           6
 
109
           0          -1          -1           0          -1          -1
 
110
Number of primitives per shell             I   N=           6
 
111
           3           2           1           3           2           1
 
112
Shell to atom map                          I   N=           6
 
113
           1           1           1           2           2           2
 
114
Primitive exponents                        R   N=          12
 
115
  1.72256000E+02  2.59109000E+01  5.53335000E+00  3.66498000E+00  7.70545000E-01
 
116
  1.95857000E-01  3.22037000E+02  4.84308000E+01  1.04206000E+01  7.40294000E+00
 
117
  1.57620000E+00  3.73684000E-01
 
118
Contraction coefficients                   R   N=          12
 
119
  6.17669074E-02  3.58794043E-01  7.00713084E-01 -3.95895162E-01  1.21583436E+00
 
120
  1.00000000E+00  5.92393934E-02  3.51499961E-01  7.07657921E-01 -4.04453583E-01
 
121
  1.22156176E+00  1.00000000E+00
 
122
P(S=P) Contraction coefficients            R   N=          12
 
123
  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.36459947E-01  8.60618806E-01
 
124
  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.44586107E-01
 
125
  8.53955373E-01  1.00000000E+00
 
126
Coordinates of each shell                  R   N=          18
 
127
  0.00000000E+00  0.00000000E+00 -1.21908825E+00  0.00000000E+00  0.00000000E+00
 
128
 -1.21908825E+00  0.00000000E+00  0.00000000E+00 -1.21908825E+00  0.00000000E+00
 
129
  0.00000000E+00  9.14316184E-01  0.00000000E+00  0.00000000E+00  9.14316184E-01
 
130
  0.00000000E+00  0.00000000E+00  9.14316184E-01
 
131
Alpha Orbital Energies                     R   N=          18
 
132
 -2.05791114E+01 -1.13176745E+01 -1.54771070E+00 -7.85452697E-01 -6.34781071E-01
 
133
 -6.34781071E-01 -5.43235251E-01  1.61717763E-01  1.61717763E-01  4.92218413E-01
 
134
  9.26349223E-01  9.26349223E-01  1.09483218E+00  1.34832809E+00  1.78398283E+00
 
135
  1.79839384E+00  1.79839384E+00  3.31205758E+00
 
136
Alpha MO coefficients                      R   N=         324
 
137
  6.49915550E-04  1.27529341E-03  0.00000000E+00  0.00000000E+00  2.44698902E-03
 
138
  2.08540715E-02  0.00000000E+00  0.00000000E+00  1.54138371E-02  9.83610726E-01
 
139
  9.89868009E-02  0.00000000E+00  0.00000000E+00 -4.53357867E-03 -5.19279484E-02
 
140
  0.00000000E+00  0.00000000E+00  1.40615561E-02  9.86175848E-01  8.81135023E-02
 
141
  0.00000000E+00  0.00000000E+00  7.24815483E-03 -2.30330167E-02  0.00000000E+00
 
142
  0.00000000E+00 -6.20892927E-04 -2.07507289E-04  2.09273934E-04  0.00000000E+00
 
143
  0.00000000E+00  1.17361975E-03 -2.00630907E-03  0.00000000E+00  0.00000000E+00
 
144
  7.43301215E-03 -1.22050108E-01  1.41831535E-01  0.00000000E+00  0.00000000E+00
 
145
  1.85273195E-01  4.20711972E-02  0.00000000E+00  0.00000000E+00 -4.96486950E-02
 
146
 -2.16969226E-01  2.12410332E-01  0.00000000E+00  0.00000000E+00 -1.57151833E-01
 
147
  6.66727326E-01  0.00000000E+00  0.00000000E+00 -1.45011494E-01  1.34445975E-01
 
148
 -1.91343660E-01  0.00000000E+00  0.00000000E+00 -1.23932885E-01 -2.52643560E-01
 
149
  0.00000000E+00  0.00000000E+00  5.00085569E-02 -1.26764921E-01  1.21169982E-01
 
150
  0.00000000E+00  0.00000000E+00  4.04012449E-01  5.04690533E-01  0.00000000E+00
 
151
  0.00000000E+00  3.63916679E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
152
  2.52177924E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.99528022E-01
 
153
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.45882348E-01
 
154
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.86112052E-01  0.00000000E+00
 
155
  0.00000000E+00  0.00000000E+00  2.52177924E-01  0.00000000E+00  0.00000000E+00
 
156
  0.00000000E+00  1.99528022E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
157
  0.00000000E+00  4.45882348E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
158
  4.86112052E-01  0.00000000E+00  0.00000000E+00 -1.50888262E-01  1.34508889E-01
 
159
  0.00000000E+00  0.00000000E+00 -3.83997049E-01  7.75969815E-01  0.00000000E+00
 
160
  0.00000000E+00 -1.73489841E-01  1.26296139E-02 -1.55832747E-02  0.00000000E+00
 
161
  0.00000000E+00  2.21159315E-01 -9.38999638E-02  0.00000000E+00  0.00000000E+00
 
162
  2.42022932E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.98496685E-01
 
163
  0.00000000E+00  0.00000000E+00  0.00000000E+00  7.50446466E-01  0.00000000E+00
 
164
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.02132134E-01  0.00000000E+00
 
165
  0.00000000E+00  0.00000000E+00 -5.20394572E-01  0.00000000E+00  0.00000000E+00
 
166
  0.00000000E+00  3.98496685E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
167
  7.50446466E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
168
 -3.02132134E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00 -5.20394572E-01
 
169
  0.00000000E+00  0.00000000E+00  5.90347418E-02  9.19756290E-02  0.00000000E+00
 
170
  0.00000000E+00 -6.93755906E-02 -1.45100228E+00  0.00000000E+00  0.00000000E+00
 
171
 -1.67754373E+00 -1.22732591E-01  4.02354650E-02  0.00000000E+00  0.00000000E+00
 
172
 -1.28321042E-01  1.72443527E+00  0.00000000E+00  0.00000000E+00 -6.56632991E-01
 
173
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.08002990E+00  0.00000000E+00
 
174
  0.00000000E+00  0.00000000E+00 -1.01217245E+00  0.00000000E+00  0.00000000E+00
 
175
  0.00000000E+00  0.00000000E+00  1.09491037E-02  0.00000000E+00  0.00000000E+00
 
176
  0.00000000E+00  9.34650256E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
177
  1.08002990E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.01217245E+00
 
178
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.09491037E-02
 
179
  0.00000000E+00  0.00000000E+00  0.00000000E+00  9.34650256E-02  0.00000000E+00
 
180
  0.00000000E+00  2.92532489E-02 -4.72561632E-01  0.00000000E+00  0.00000000E+00
 
181
  1.12478300E+00  1.02141762E+00  0.00000000E+00  0.00000000E+00 -4.79648712E-01
 
182
  6.29523349E-02 -6.65164513E-02  0.00000000E+00  0.00000000E+00  1.28277381E-01
 
183
 -4.18567008E-01  0.00000000E+00  0.00000000E+00  6.08808438E-01 -1.00471341E-01
 
184
  1.47197349E+00  0.00000000E+00  0.00000000E+00  5.06615368E-01 -9.79281143E-01
 
185
  0.00000000E+00  0.00000000E+00 -1.83230637E-01  4.69323920E-02 -4.17448871E-02
 
186
  0.00000000E+00  0.00000000E+00  3.43652570E-01 -2.41304023E-02  0.00000000E+00
 
187
  0.00000000E+00  3.35065971E-01  5.50991305E-02  4.45931382E-01  0.00000000E+00
 
188
  0.00000000E+00  9.58455208E-02  2.78056357E-01  0.00000000E+00  0.00000000E+00
 
189
  2.09617696E-01  5.41210703E-02 -1.55401127E-01  0.00000000E+00  0.00000000E+00
 
190
 -9.90648748E-01 -2.88909298E-01  0.00000000E+00  0.00000000E+00  1.33390091E+00
 
191
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.06236079E-02  0.00000000E+00
 
192
  0.00000000E+00  0.00000000E+00 -3.52325123E-01  0.00000000E+00  0.00000000E+00
 
193
  0.00000000E+00  0.00000000E+00 -1.03655136E+00  0.00000000E+00  0.00000000E+00
 
194
  0.00000000E+00  1.11902358E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
195
  1.06236079E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.52325123E-01
 
196
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.03655136E+00
 
197
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.11902358E+00  0.00000000E+00
 
198
  0.00000000E+00 -2.65791930E-02 -1.85985173E-01  0.00000000E+00  0.00000000E+00
 
199
 -2.86719898E-01 -1.26762473E+00  0.00000000E+00  0.00000000E+00 -9.11992879E-01
 
200
  5.28561939E-02 -1.75089225E+00  0.00000000E+00  0.00000000E+00  2.10114005E-01
 
201
  2.81378230E+00  0.00000000E+00  0.00000000E+00 -9.93454180E-01
 
202
Total SCF Density                          R   N=         171
 
203
  2.05656488E+00  4.71289704E-02  1.65173674E-01  0.00000000E+00  0.00000000E+00
 
204
  1.27187410E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.27187410E-01
 
205
  5.16306040E-02 -2.03576451E-03  0.00000000E+00  0.00000000E+00  3.94395548E-01
 
206
 -3.57774984E-01  3.13361358E-01  0.00000000E+00  0.00000000E+00 -5.17961052E-01
 
207
  1.33738664E+00  0.00000000E+00  0.00000000E+00  1.00633125E-01  0.00000000E+00
 
208
  0.00000000E+00  0.00000000E+00  7.96228631E-02  0.00000000E+00  0.00000000E+00
 
209
  0.00000000E+00  1.00633125E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
210
  7.96228631E-02  7.67167330E-02 -7.99630972E-02  0.00000000E+00  0.00000000E+00
 
211
  1.02513054E-01 -2.98020515E-01  0.00000000E+00  0.00000000E+00  7.06050912E-02
 
212
  1.59340978E-02 -7.16502204E-03  0.00000000E+00  0.00000000E+00 -5.38651867E-02
 
213
  1.06430906E-01  0.00000000E+00  0.00000000E+00  3.48062856E-02  2.06158920E+00
 
214
 -1.40236810E-02  9.97992752E-03  0.00000000E+00  0.00000000E+00  6.11293270E-02
 
215
 -6.34183034E-02  0.00000000E+00  0.00000000E+00 -5.14367107E-04  7.14420330E-02
 
216
  1.39683165E-01  0.00000000E+00  0.00000000E+00  2.24883370E-01  0.00000000E+00
 
217
  0.00000000E+00  0.00000000E+00  1.77932046E-01  0.00000000E+00  0.00000000E+00
 
218
  0.00000000E+00  0.00000000E+00  3.97622137E-01  0.00000000E+00  0.00000000E+00
 
219
  0.00000000E+00  2.24883370E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
220
  1.77932046E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
221
  3.97622137E-01  8.25647000E-02 -1.39497565E-01  0.00000000E+00  0.00000000E+00
 
222
 -3.28227124E-01  1.25617337E-01  0.00000000E+00  0.00000000E+00 -2.08660801E-02
 
223
 -3.75677153E-02  2.33572052E-02  0.00000000E+00  0.00000000E+00  4.73712262E-01
 
224
 -2.72890318E-03 -2.97595197E-02  0.00000000E+00  0.00000000E+00  1.93789296E-01
 
225
 -3.46714063E-01  0.00000000E+00  0.00000000E+00  1.52564602E-02 -5.21797517E-01
 
226
  3.98191566E-01  0.00000000E+00  0.00000000E+00  1.57180098E-01  1.42151120E+00
 
227
  0.00000000E+00  0.00000000E+00  2.45173456E-01  0.00000000E+00  0.00000000E+00
 
228
  0.00000000E+00  1.93985952E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
229
  0.00000000E+00  4.33497566E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
230
  4.72609854E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.45173456E-01
 
231
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.93985952E-01  0.00000000E+00
 
232
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.33497566E-01  0.00000000E+00
 
233
  0.00000000E+00  0.00000000E+00  4.72609854E-01  7.48935548E-02 -1.13946470E-01
 
234
  0.00000000E+00  0.00000000E+00 -3.29631589E-01  1.79765027E-01  0.00000000E+00
 
235
  0.00000000E+00 -3.27556265E-02  4.43474738E-03  2.18315840E-02  0.00000000E+00
 
236
  0.00000000E+00  4.46572582E-01  1.27022264E-01  0.00000000E+00  0.00000000E+00
 
237
  4.24583519E-01
 
238
Cartesian Gradient                         R   N=           6
 
239
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
 
240
  0.00000000E+00
 
241
Dipole Moment                              R   N=           3
 
242
  0.00000000E+00  0.00000000E+00 -1.56346787E-01
 
243
QEq coupling tensors                       R   N=          12
 
244
 -4.02187715E-01  0.00000000E+00 -4.02187715E-01  0.00000000E+00  0.00000000E+00
 
245
  8.04375429E-01 -2.66180952E-01  0.00000000E+00 -2.66180952E-01  0.00000000E+00
 
246
  0.00000000E+00  5.32361905E-01
 
247
Mulliken Charges                           R   N=           2
 
248
  4.37364976E-01 -4.37364976E-01