1
1
6-31G** SCF H2O CCSD FIRST
3
8.0000000000 0.0000000000 -0.0000000000 -0.1201573953
4
1.0000000000 0.0000000000 1.4240705488 0.9534925298
5
1.0000000000 0.0000000000 -1.4240705488 0.9534925298
6
0.0000000000 0.0000000000 0.0239345564
7
0.0000000000 -0.0126116065 -0.0119672782
8
0.0000000000 0.0126116065 -0.0119672782
9
6-31G** SCF H2O CCSD FIRST
11
8.0000000000 0.0000000000 0.0000000000 -0.1199881043
12
1.0000000000 0.0000000000 1.4218712159 0.9521491445
13
1.0000000000 0.0000000000 -1.4218712159 0.9521491445
14
0.0000000000 0.0000000000 0.0257736124
15
0.0000000000 -0.0140132584 -0.0128868062
16
0.0000000000 0.0140132584 -0.0128868062
17
6-31G** SCF H2O CCSD FIRST
19
8.0000000000 0.0000000000 0.0000000000 -0.1201580713
20
1.0000000000 0.0000000000 1.4225049425 0.9534978944
21
1.0000000000 0.0000000000 -1.4225049425 0.9534978944
22
0.0000000000 -0.0000000000 0.0246934087
23
0.0000000000 -0.0133432415 -0.0123467044
24
0.0000000000 0.0133432415 -0.0123467044
25
6-31G** SCF H2O CCSD FIRST
27
8.0000000000 0.0000000000 0.0000000000 -0.1199874141
28
1.0000000000 0.0000000000 1.4234363648 0.9521436671
29
1.0000000000 0.0000000000 -1.4234363648 0.9521436671
30
0.0000000000 0.0000000000 0.0250098716
31
0.0000000000 -0.0132783536 -0.0125049358
32
0.0000000000 0.0132783536 -0.0125049358
33
6-31G** SCF H2O CCSD FIRST
35
8.0000000000 0.0000000000 0.0001244556 -0.1200727486
36
1.0000000000 0.0000000000 1.4219832891 0.9520761954
37
1.0000000000 0.0000000000 -1.4239584899 0.9535654603
38
0.0000000000 0.0013728208 0.0248542716
39
0.0000000000 -0.0139987596 -0.0129474221
40
0.0000000000 0.0126259388 -0.0119068496
41
6-31G** SCF H2O CCSD FIRST
43
8.0000000000 0.0000000000 -0.0001244556 -0.1200727486
44
1.0000000000 0.0000000000 1.4239584899 0.9535654603
45
1.0000000000 0.0000000000 -1.4219832891 0.9520761954
46
0.0000000000 -0.0013728208 0.0248542716
47
0.0000000000 -0.0126259388 -0.0119068496
48
0.0000000000 0.0139987596 -0.0129474221
3
8.0000000000 0.0000000000 0.0000000000 -0.1253241295
4
1.0000000000 0.0000000000 1.4309441567 0.9944924401
5
1.0000000000 0.0000000000 -1.4309441567 0.9944924401
6
0.0000000000 0.0000000000 -0.0017818987
7
0.0000000000 0.0007761358 0.0008909493
8
0.0000000000 -0.0007761358 0.0008909493
9
6-31G** SCF H2O CCSD FIRST
11
8.0000000000 0.0000000000 0.0000000000 -0.1244876545
12
1.0000000000 0.0000000000 1.4309441567 0.9878547079
13
1.0000000000 0.0000000000 -1.4309441567 0.9878547079
14
0.0000000000 0.0000000000 0.0017881724
15
0.0000000000 -0.0007847316 -0.0008940862
16
0.0000000000 0.0007847316 -0.0008940862
17
6-31G** SCF H2O CCSD FIRST
19
8.0000000000 0.0000000000 0.0000000000 -0.1249058920
20
1.0000000000 0.0000000000 1.4274223750 0.9911735740
21
1.0000000000 0.0000000000 -1.4274223750 0.9911735740
22
0.0000000000 0.0000000000 0.0014819758
23
0.0000000000 -0.0014851444 -0.0007409879
24
0.0000000000 0.0014851444 -0.0007409879
25
6-31G** SCF H2O CCSD FIRST
27
8.0000000000 0.0000000000 0.0000000000 -0.1249058920
28
1.0000000000 0.0000000000 1.4344659384 0.9911735740
29
1.0000000000 0.0000000000 -1.4344659384 0.9911735740
30
0.0000000000 0.0000000000 -0.0014599381
31
0.0000000000 0.0014726183 0.0007299690
32
0.0000000000 -0.0014726183 0.0007299690
33
6-31G** SCF H2O CCSD FIRST
35
8.0000000000 0.0000000000 -0.0003369974 -0.1249058920
36
1.0000000000 0.0000000000 1.4336183531 0.9932593407
37
1.0000000000 0.0000000000 -1.4282699603 0.9890878073
38
0.0000000000 -0.0032940130 0.0000179787
39
0.0000000000 0.0016361708 0.0012756131
40
0.0000000000 0.0016578422 -0.0012935918