H2
Basissatz: 6-311G_p3_diffs_ci
S0
R = 0.74 A
STATE #
1 ENERGY = -1.171048453
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
1
0.991030 20000000000000000000000000
296
0.050948
00010001000000000000000000
praktisch ist nur das HOMO besetzt
T1
R = 3.80 A
STATE #
1 ENERGY = -0.999628311
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
1
0.999979
11000000000000000000000000
HOMO und LUMO sind gleich besetzt
S1
R = 1.27 A
STATE #
2 ENERGY = -0.754419110
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
277
-0.233270 10010000000000000000000000
293
0.054786
00010000001000000000000000
326
0.949581
11000000000000000000000000
346
-0.132159
01000010000000000000000000
350
-0.091867
01100000000000000000000000
HOMO und LUMO sind gleich besetzt
S2,
1. Minimum
R = 0.995 A
STATE #
3 ENERGY = -0.707542227
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
211
0.096735
10000010000000000000000000
301
0.973600
10100000000000000000000000
321 -0.131396 00100010000000000000000000
325
-0.126787
00200000000000000000000000
HOMO und LUMO+1 sind besetzt
S2, 2. Minimum
R = 2.32 A
STATE #
3 ENERGY = -0.708870600
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
1
0.528530
20000000000000000000000000
137
0.170150
10000000001000000000000000
153
-0.050688
00000000002000000000000000
211
-0.169604
10000010000000000000000000
231
-0.059999
00000020000000000000000000
253
-0.054590
00000200000000000000000000
276
-0.054590
00002000000000000000000000
301
0.309058
10100000000000000000000000
317
-0.064481
00100000001000000000000000
325
-0.065269 00200000000000000000000000
349
-0.126052
01010000000000000000000000
351
0.721962 02000000000000000000000000
LUMO ist doppelt besetzt !