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SYMMETRY 1SCF GRADIENTS
Formaldehyde, for Demonstration Purposes
HEAT OF FORMATION SHOULD BE -32.8819 KCAL
O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902
C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921
H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010
H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010
3 1 4
3 2 4
1SCF T=25M GRADIENTS PULAY PRECISE
DOUBLET RHF ETHYL RADICAL
CALCULATED HEAT OF FORMATION SHOULD BE = 12.824
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384
C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558
H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023
H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035
H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005
H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437
H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443
1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY
BIRADICAL FORM OF ETHYLENE
CALCULATED HEAT OF FORMATION SHOULD BE = 45.146
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003
H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501
H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501
H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501
H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501
3 1 4 5 6
3 2 4 5 6
MECI DEBUG 1SCF PULAY EXCITED SYMMETRY
EXCITED SINGLET STATE OF D2D ETHYLENE
CALCULATED HEAT OF FORMATION SHOULD BE = 106.651
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931
C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920
H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462
H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462
H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463
H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463
3 1 4 5 6
3 2 4 5 6
GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF
RHF TRIPLET FORM OF D2D ETHYLENE
CALCULATED HEAT OF FORMATION SHOULD BE = 45.136
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003
H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501
H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501
H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501
H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501
3 1 4 5 6
3 2 4 5 6
1SCF GRADIENTS PULAY UHF SYMMETRY
UHF SINGLET FORM OF D2D ETHYLENE
CALCULATED HEAT OF FORMATION SHOULD BE = 39.724
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984
C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984
H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492
H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492
H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492
H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492
3 1 4 5 6
3 2 4 5 6
1SCF GRADIENTS UHF HYPERFINE
UHF DOUBLET CALCULATION OF ETHYL RADICAL
CALCULATED HEAT OF FORMATION SHOULD BE = 10.546
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337
C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516
H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017
H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035
H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001
H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432
H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442
1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY
UHF TRIPLET FORM OF D2D ETHYLENE
CALCULATED HEAT OF FORMATION SHOULD BE = 41.668
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000
C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000
H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500
H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500
H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500
H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500
3 1 4 5 6
3 2 4 5 6
GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE
MINDO/3 CALCULATION OF FORMALDEHYDE
CALCULATED HEAT OF FORMATION SHOULD BE = -25.561
XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0
H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091
C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433
H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091
O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250
XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4
3 1 4
GRADIENTS MINDO3 PULAY PRECISE 1SCF
MINDO/3 RHF CALCULATION OF ETHYL RADICAL
CALCULATED HEAT OF FORMATION SHOULD BE = 21.786
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871
C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261
H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264
H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270
H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264
H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204
H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204
MMOK 1SCF GRADIENTS
Formamide
HEAT OF FORMATION SHOULD BE -39.381 KCAL
H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889
N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301
H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797
C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754
O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704
H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565
NOMM 1SCF GRADIENTS PM3
Formamide
HEAT OF FORMATION SHOULD BE -41.823857 KCAL
H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600
N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312
H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462
C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141
O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693
H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803
1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0
Methyl radical
HEAT OF FORMATION SHOULD BE = 25.796 KCAL
C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901
XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0
XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300
H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300
H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300
2 1 4 5
2 18 6
4 2 5 6
SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS
HEAT OF FORMATION SHOULD BE -6.830
N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288
XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0
XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763
H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763
H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763
2 1 4 5 6
4 2 5 6
MICROS
11101110
11101101
11101011
11100111
11011110
11011101
11011011
11010111
10111110
10111101
10111011
10110111
01111110
01111101
01111011
01110111
OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF
BIRADICAL FORM OF ETHYLENE
HEAT OF FORMATION SHOULD BE = 106.651 KCAL
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925
C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925
H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463
H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463
H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463
H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463
3 1 4 5 6
3 2 4 5 6
SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET
SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI
BIRADICAL FORM OF ETHYLENE
CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355
C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003
H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502
H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502
H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502
H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502
3 1 4 5 6
3 2 4 5 6
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