Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 104 стр.

28 O 2 Z -0.048640 0.101742 0.031763 0.202911 0.000000

            11    12      13    14     15
           0.4502 0.4502 0.5331 0.5596 0.5596
            A     A       A     A      A
 1 O    1 S 0.000000 0.000000 -0.003673 0.000000 0.000000
 2 O    1 S 0.000000 0.000000 -0.007707 0.000000 0.000000
 3 O    1 S 0.000000 0.000000 0.009001 0.000000 0.000000
 4 O    1 S 0.000000 0.000000 -0.005996 0.000000 0.000000
 5 O    1 S 0.000000 0.000000 -0.348153 0.000000 0.000000
 6 O    1 X 0.000000 0.000000 -0.109091 0.000000 0.000000
 7 O    1 Y -0.190272 -0.046870 0.000000 0.015953 0.175609
 8 O    1 Z 0.046870 -0.190272 0.000000 -0.175609 0.015953
 9 O    1 X 0.000000 0.000000 -0.399540 0.000000 0.000000
10 O    1 Y -0.453965 -0.111825 0.000000 0.041910 0.461329
11 O    1 Z 0.111825 -0.453965 0.000000 -0.461329 0.041910
12 O    1 X 0.000000 0.000000 1.166220 0.000000 0.000000
13 O    1 Y 0.719151 0.177148 0.000000 -0.133805 -1.472878
14 O    1 Z -0.177148 0.719151 0.000000 1.472878 -0.133805
15 O    2 S 0.000000 0.000000 -0.003673 0.000000 0.000000
16 O    2 S 0.000000 0.000000 -0.007707 0.000000 0.000000
17 O    2 S 0.000000 0.000000 0.009001 0.000000 0.000000
18 O    2 S 0.000000 0.000000 -0.005996 0.000000 0.000000
19 O    2 S 0.000000 0.000000 -0.348153 0.000000 0.000000
20 O    2 X 0.000000 0.000000 0.109091 0.000000 0.000000
21 O    2 Y -0.190272 -0.046870 0.000000 -0.015953 -0.175609
22 O    2 Z 0.046870 -0.190272 0.000000 0.175609 -0.015953
23 O    2 X 0.000000 0.000000 0.399540 0.000000 0.000000
24 O    2 Y -0.453965 -0.111825 0.000000 -0.041910 -0.461329
25 O    2 Z 0.111825 -0.453965 0.000000 0.461329 -0.041910
26 O    2 X 0.000000 0.000000 -1.166220 0.000000 0.000000
27 O    2 Y 0.719151 0.177148 0.000000 0.133805 1.472878
28 O    2 Z -0.177148 0.719151 0.000000 -1.472878 0.133805

              16     17     18    19     20
             0.5811 0.8146 1.3726 2.4009 2.4009
              A      A      A     A      A
1   O   1   S 0.021368 -0.070874 -0.071682 0.000000 0.000000
2   O   1   S 0.027806 -0.080397 -0.084597 0.000000 0.000000
3   O   1   S 0.047004 -0.222470 -0.236921 0.000000 0.000000
4   O   1   S -0.302849 1.444674 1.853844 0.000000 0.000000
5   O   1   S 0.415438 -1.123410 -4.157482 0.000000 0.000000
6   O   1   X -0.409808 -0.059074 0.048051 0.000000 0.000000
7   O   1   Y 0.000000 0.000000 0.000000 0.521839 -0.679715
8   O   1   Z 0.000000 0.000000 0.000000 -0.679715 -0.521839
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