File: FeN3O2r.mop

package info (click to toggle)
mopac 22.0.6%2Bdfsg-1
  • links: PTS, VCS
  • area: main
  • in suites: bookworm
  • size: 102,028 kB
  • sloc: f90: 161,334; python: 192; sh: 173; makefile: 5
file content (44 lines) | stat: -rw-r--r-- 2,799 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
*
*   -48.194
*
 UHF PM7
FeN3O2
 <Fe-O> <Fe-O><O-Fe-O> <Fe-N><><> <><><> <Fe-N> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.11552900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.91897900 +1   81.3975280 +1    0.0000000 +0     1     2     0
  N     1.88480200 +1  179.9921472 +1 -100.0125626 +1     1     2     3
  N     1.86271306 +1   97.0658023 +1 -141.4218988 +1     1     2     3
  N     2.43107300 +1   98.1928765 +1  -11.7152480 +1     4     1     2
  N     0.24647617 +1    0.4390107 +1   -1.8941339 +1     0     0     0
  N    -1.92925486 +1    1.4622943 +1   -1.8904214 +1     0     0     0
  C     2.05942012 +1    0.6153822 +1    1.0948698 +1     0     0     0
  C    -3.57645505 +1    1.0369919 +1    1.2681380 +1     0     0     0
  C    -2.59855953 +1   -0.0201045 +1    1.2608130 +1     0     0     0
  C    -1.20052406 +1   -1.6629880 +1    2.1666677 +1     0     0     0
  C    -0.92348085 +1   -2.7223269 +1    3.1244965 +1     0     0     0
  C     0.11088724 +1   -3.5814263 +1    2.9225336 +1     0     0     0
  C     0.92441201 +1   -3.4736411 +1    1.7442991 +1     0     0     0
  C     0.71648333 +1   -2.4386810 +1    0.8978940 +1     0     0     0
  C    -3.43576423 +1    1.7723099 +1    0.1073221 +1     0     0     0
  C    -2.39611883 +1    1.1401293 +1   -0.7057791 +1     0     0     0
  C    -0.90777619 +1    0.8185706 +1   -2.5449793 +1     0     0     0
  C    -1.03436052 +1    0.5634145 +1   -3.9349758 +1     0     0     0
  C     0.03406025 +1    0.0475954 +1   -4.6292762 +1     0     0     0
  C     1.26436373 +1   -0.1736180 +1   -3.9788852 +1     0     0     0
  C     1.34912168 +1    0.0361642 +1   -2.6142953 +1     0     0     0
  O     1.09262077 +1    2.6840927 +1    2.0503689 +1     0     0     0
  O     2.67223518 +1    0.1468744 +1    2.1571609 +1     0     0     0
  C     1.15131160 +1    1.9416160 +1    1.1280604 +1     0     0     0
  H    -1.58439810 +1   -2.8094960 +1    3.9890121 +1     0     0     0
  H     1.68144556 +1   -4.2180993 +1    1.5328600 +1     0     0     0
  H     1.23935622 +1   -2.3243350 +1   -0.0675792 +1     0     0     0
  H    -2.01260031 +1    0.7449068 +1   -4.3748041 +1     0     0     0
  H     2.12180991 +1   -0.5347583 +1   -4.5458394 +1     0     0     0
  H     2.30685191 +1   -0.1197796 +1   -2.0766168 +1     0     0     0
  H    -4.27512793 +1    1.2044037 +1    2.0702865 +1     0     0     0
  H    -3.93645170 +1    2.6737786 +1   -0.1828933 +1     0     0     0
  H     3.18299048 +1   -0.7086641 +1    1.9775645 +1     0     0     0
  H     0.34934969 +1   -4.3813082 +1    3.6219077 +1     0     0     0
  H    -0.07990147 +1   -0.2047353 +1   -5.6839438 +1     0     0     0