1
6-31G** CISD H2O DETCI NONE
1
6-31G** CISD OPT by energies H2O DETCI NONE
3
3
8.0000000000 -0.0000000000 -0.0000000000 -0.1315101651
4
4
1.0000000000 0.0000000000 1.4799409967 1.0435808775
5
5
1.0000000000 0.0000000000 -1.4799409967 1.0435808775
6
-0.0000000000 -0.0000000000 -0.0470125583
7
0.0000000000 0.0308118607 0.0235062791
8
0.0000000000 -0.0308118607 0.0235062791
9
6-31G** CISD H2O DETCI NONE
11
8.0000000000 -0.0000000000 -0.0000000000 -0.1265572761
12
1.0000000000 0.0000000000 1.4113090888 1.0042779064
13
1.0000000000 0.0000000000 -1.4113090888 1.0042779064
14
-0.0000000000 -0.0000000000 -0.0028878598
15
0.0000000000 -0.0029576691 0.0014439299
16
0.0000000000 0.0029576691 0.0014439299
17
6-31G** CISD H2O DETCI NONE
19
8.0000000000 -0.0000000000 -0.0000000000 -0.1241320680
20
1.0000000000 0.0000000000 1.4294091412 0.9850329999
21
1.0000000000 0.0000000000 -1.4294091412 0.9850329999
22
0.0000000000 -0.0000000000 0.0000025118
23
-0.0000000000 0.0001257049 -0.0000012559
24
0.0000000000 -0.0001257049 -0.0000012559
25
6-31G** CISD H2O DETCI NONE
6
-0.0000000000 -0.0000000000 -0.0470004474
7
0.0000000000 0.0308018054 0.0235002237
8
0.0000000000 -0.0308018054 0.0235002237
9
6-31G** CISD OPT by energies H2O DETCI NONE
11
8.0000000000 0.0000000000 0.0000000000 -0.1265575755
12
1.0000000000 0.0000000000 1.4113382232 1.0042802822
13
1.0000000000 0.0000000000 -1.4113382232 1.0042802822
14
-0.0000000000 -0.0000000000 -0.0028859351
15
-0.0000000000 -0.0029577747 0.0014429676
16
-0.0000000000 0.0029577747 0.0014429676
17
6-31G** CISD OPT by energies H2O DETCI NONE
19
8.0000000000 0.0000000000 0.0000000000 -0.1241330036
20
1.0000000000 0.0000000000 1.4294356418 0.9850404239
21
1.0000000000 0.0000000000 -1.4294356418 0.9850404239
22
-0.0000000000 0.0000000000 0.0000025018
23
-0.0000000000 0.0001256187 -0.0000012509
24
-0.0000000000 -0.0001256187 -0.0000012509
25
6-31G** CISD OPT by energies H2O DETCI NONE
27
8.0000000000 -0.0000000000 -0.0000000000 -0.1241817686
28
1.0000000000 0.0000000000 1.4288796370 0.9854273923
29
1.0000000000 0.0000000000 -1.4288796370 0.9854273923
30
0.0000000000 0.0000000000 0.0000132572
31
-0.0000000000 -0.0000064479 -0.0000066286
32
-0.0000000000 0.0000064479 -0.0000066286
33
6-31G** CISD H2O DETCI NONE
35
8.0000000000 -0.0000000000 -0.0000000000 -0.1241849755
36
1.0000000000 0.0000000000 1.4288820318 0.9854528402
37
1.0000000000 0.0000000000 -1.4288820318 0.9854528402
38
-0.0000000000 -0.0000000000 -0.0000017711
39
0.0000000000 0.0000007423 0.0000008855
40
0.0000000000 -0.0000007423 0.0000008855
41
6-31G** CISD H2O DETCI NONE
43
8.0000000000 -0.0000000000 -0.0000000000 -0.1241845545
44
1.0000000000 0.0000000000 1.4288821866 0.9854494996
45
1.0000000000 0.0000000000 -1.4288821866 0.9854494996
46
-0.0000000000 -0.0000000000 -0.0000000001
47
0.0000000000 0.0000000001 0.0000000001
48
0.0000000000 -0.0000000001 0.0000000001
27
8.0000000000 0.0000000000 0.0000000000 -0.1241826707
28
1.0000000000 0.0000000000 1.4289065044 0.9854345509
29
1.0000000000 0.0000000000 -1.4289065044 0.9854345509
30
-0.0000000000 -0.0000000000 0.0000132385
31
-0.0000000000 -0.0000064384 -0.0000066193
32
-0.0000000000 0.0000064384 -0.0000066193
33
6-31G** CISD OPT by energies H2O DETCI NONE
35
8.0000000000 0.0000000000 0.0000000000 -0.1241858733
36
1.0000000000 0.0000000000 1.4289088940 0.9854599644
37
1.0000000000 0.0000000000 -1.4289088940 0.9854599644
38
-0.0000000000 -0.0000000000 -0.0000017679
39
-0.0000000000 0.0000007414 0.0000008839
40
-0.0000000000 -0.0000007414 0.0000008839
41
6-31G** CISD OPT by energies H2O DETCI NONE
43
8.0000000000 0.0000000000 0.0000000000 -0.1241854532
44
1.0000000000 0.0000000000 1.4289090469 0.9854566309
45
1.0000000000 0.0000000000 -1.4289090469 0.9854566309
46
-0.0000000000 0.0000000000 0.0000000000
47
-0.0000000000 0.0000000001 -0.0000000000
48
-0.0000000000 -0.0000000001 -0.0000000000