1 SYMMETRY 1SCF GRADIENTS
2 Formaldehyde, for Demonstration Purposes
3 HEAT OF FORMATION SHOULD BE -32.8819 KCAL
4 O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902
5 C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921
6 H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010
7 H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010
12 1SCF T=25M GRADIENTS PULAY PRECISE
13 DOUBLET RHF ETHYL RADICAL
14 CALCULATED HEAT OF FORMATION SHOULD BE = 12.824
15 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384
16 C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558
17 H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023
18 H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035
19 H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005
20 H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437
21 H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443
23 1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY
24 BIRADICAL FORM OF ETHYLENE
25 CALCULATED HEAT OF FORMATION SHOULD BE = 45.146
26 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
27 C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003
28 H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501
29 H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501
30 H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501
31 H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501
36 MECI DEBUG 1SCF PULAY EXCITED SYMMETRY
37 EXCITED SINGLET STATE OF D2D ETHYLENE
38 CALCULATED HEAT OF FORMATION SHOULD BE = 106.651
39 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931
40 C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920
41 H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462
42 H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462
43 H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463
44 H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463
49 GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF
50 RHF TRIPLET FORM OF D2D ETHYLENE
51 CALCULATED HEAT OF FORMATION SHOULD BE = 45.136
52 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
53 C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003
54 H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501
55 H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501
56 H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501
57 H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501
62 1SCF GRADIENTS PULAY UHF SYMMETRY
63 UHF SINGLET FORM OF D2D ETHYLENE
64 CALCULATED HEAT OF FORMATION SHOULD BE = 39.724
65 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984
66 C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984
67 H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492
68 H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492
69 H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492
70 H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492
75 1SCF GRADIENTS UHF HYPERFINE
76 UHF DOUBLET CALCULATION OF ETHYL RADICAL
77 CALCULATED HEAT OF FORMATION SHOULD BE = 10.546
78 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337
79 C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516
80 H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017
81 H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035
82 H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001
83 H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432
84 H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442
86 1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY
87 UHF TRIPLET FORM OF D2D ETHYLENE
88 CALCULATED HEAT OF FORMATION SHOULD BE = 41.668
89 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000
90 C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000
91 H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500
92 H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500
93 H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500
94 H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500
99 GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE
100 MINDO/3 CALCULATION OF FORMALDEHYDE
101 CALCULATED HEAT OF FORMATION SHOULD BE = -25.561
102 XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0
103 H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091
104 C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433
105 H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091
106 O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250
107 XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4
111 GRADIENTS MINDO3 PULAY PRECISE 1SCF
112 MINDO/3 RHF CALCULATION OF ETHYL RADICAL
113 CALCULATED HEAT OF FORMATION SHOULD BE = 21.786
114 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871
115 C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261
116 H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264
117 H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270
118 H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264
119 H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204
120 H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204
124 HEAT OF FORMATION SHOULD BE -39.381 KCAL
125 H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889
126 N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301
127 H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797
128 C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754
129 O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704
130 H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565
132 NOMM 1SCF GRADIENTS PM3
134 HEAT OF FORMATION SHOULD BE -41.823857 KCAL
135 H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600
136 N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312
137 H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462
138 C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141
139 O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693
140 H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803
142 1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0
144 HEAT OF FORMATION SHOULD BE = 25.796 KCAL
145 C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901
146 XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0
147 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
148 H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300
149 H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300
150 H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300
156 SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS
157 HEAT OF FORMATION SHOULD BE -6.830
159 N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288
160 XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0
161 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
162 H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763
163 H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763
164 H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763
186 OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF
187 BIRADICAL FORM OF ETHYLENE
188 HEAT OF FORMATION SHOULD BE = 106.651 KCAL
189 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925
190 C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925
191 H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463
192 H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463
193 H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463
194 H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463
199 SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET
200 SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI
201 BIRADICAL FORM OF ETHYLENE
202 CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355
203 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
204 C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003
205 H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502
206 H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502
207 H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502
208 H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502