Supporting Information
A theoretical quest for graphene nanoribbons: effects of nitrogen substitution on the ground state alteration
M. Z. Kassaee ● M. Majdi ● H. Aref Rad ● E. Motamedi
Different species and bond numbers
Peri nitrogen substituted nanoribbons
[3,3] [3,5] [3,7] [3,9]
[4,3]
[4,5]
[4,7]
[5,3]
1
speciesBond
number / 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
[3,3] / 1..342 / 1..371 / 1..314 / 1.422 / 1..381 / 1.432 / 1.437 / 1.400 / 1.476 / 1.438
[3,5] / 1..341 / 1..368 / 1..316 / 1.415 / 1..388 / 1.425 / 1.439 / 1.406 / 1.466 / 1.433 / 1.418 / 1.438 / 1.393 / 1.395 / 1.433
[3,7] / 1..342 / 1..367 / 1..318 / 1.412 / 1.392 / 1.422 / 1.440 / 1.408 / 1.462 / 1.430 / 1.419 / 1.434 / 1.397 / 1.385 / 1.403 / 1.426 / 1.435 / 1.427 / 1.454 / 1.435
[3,9] / 1..343 / 1..366 / 1..320 / 1.409 / 1.394 / 1.421 / 1.440 / 1.409 / 1.459 / 1.428 / 1.421 / 1.429 / 1.402 / 1..380 / 1.409 / 1.422 / 1.435 / 1.430 / 1.449 / 1.423 / 1.429 / 1.429 / 1.408 / 1..374 / 1.437
[4,3] / 1..355 / 1..342 / 1..373 / 1..314 / 1.427 / 1..381 / 1.434 / 1.446 / 1..391 / 1.400 / 1.437 / 1.483 / 1.434
[4,5] / 1..352 / 1.343 / 1..369 / 1..317 / 1.416 / 1..390 / 1.425 / 1.443 / 1.403 / 1.404 / 1.442 / 1.471 / 1.429 / 1.422 / 1.427 / 1.415 / 1..399 / 1..395 / 1.432 / 1.425
[4,7] / 1..351 / 1..344 / 1..367 / 1..320 / 1.412 / 1..394 / 1.420 / 1.442 / 1.407 / 1.403 / 1.443 / 1.465 / 1.426 / 1.425 / 1.425 / 1.416 / 1.402 / 1..384 / 1.407 / 1.422 / 1.431 / 1.435 / 1.421 / 1.432 / 1.457 / 1.424
[5,3] / 1..357 / 1..357 / 1..344 / 1..374 / 1..314 / 1.428 / 1..381 / 1.434 / 1.449 / 1..389 / 1.400 / 1.443 / 1..391 / 1.487 / 1.436 / 1.429
Table S1 Bond length for peri nitrogen substituted nanoribbons
1
Peri-bay nitrogen substituted graphene nanoribbons
[3,5] [3,7] [3,9]
[4,3] [4,5] [4,7]
1
SpeciesBond
number / 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
[3,5] / 1..347 / 1..367 / 1..318 / 1..365 / 1..326 / 1.425 / 1.431 / 1..398 / 1.472 / 1.424 / 1.410 / 1.422
[3,7] / 1..347 / 1..366 / 1..320 / 1..362 / 1..329 / 1.423 / 1.431 / 1.399 / 1.469 / 1.422 / 1.412 / 1.419 / 1.401 / 1.341 / 1..339 / 1.427 / 1.420 / 1.419 / 1.473 / 1.420
[3,9] / 1..348 / 1..365 / 1..320 / 1..362 / 1..327 / 1.424 / 1.431 / 1..398 / 1.480 / 1.427 / 1.415 / 1.419 / 1..340 / 1..336 / 1.410 / 1.416 / 1.419 / 1.421 / 1.454 / 1.421 / 1.424 / 1.411 / 1..351 / 1..330 / 1.420
[4,3] / 1..359 / 1..345 / 1..372 / 1..314 / 1..381 / 1..315 / 1.432 / 1.437 / 1..383 / 1..396 / 1.439 / 1..506 / 1.432
[4,5] / 1..358 / 1..348 / 1..368 / 1..318 / 1..369 / 1..323 / 1.429 / 1.435 / 1..393 / 1.401 / 1.441 / 1.494 / 1.427 / 1.415 / 1.422 / 1.408 / 1..335 / 1..349 / 1.422 / 1.417
[4,7] / 1..357 / 1..349 / 1..366 / 1..320 / 1..364 / 1..327 / 1.425 / 1.443 / 1..397 / 1.400 / 1.442 / 1.488 / 1.424 / 1.420 / 1.419 / 1.410 / 1..341 / 1..338 / 1.411 / 1.417 / 1.421 / 1.427 / 1.414 / 1.422 / 1.467 / 1.412
Table S2Bond length for peri-baynitrogen substituted graphene nanoribbon
1
(U)B3LYP/6-31G* calculated xyz coordinates of optimized geometries for singlet (s) and triplet (T) and open shell states of peri and peri-baynitrogen substituted graphene nanoribbons.
Peri nitrogen substituted graphene nanoribbons
[3,3]closed-shell singlet
Symm = C2h
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.447822 2.951997 0.000000
2 6 0 -1.156619 2.859835 0.000000
3 6 0 -1.210432 1.423106 0.000000
4 6 0 -2.468354 0.738505 0.000000
5 6 0 -3.595433 1.537104 0.000000
6 6 0 1.156619 2.859873 0.000000
7 6 0 1.210299 1.423111 0.000000
8 6 0 3.447973 2.952182 0.000000
9 6 0 3.595809 1.536885 0.000000
10 6 0 2.468799 0.738227 0.000000
11 6 0 0.000142 0.719343 0.000000
12 6 0 -0.000142 -0.719343 0.000000
13 6 0 -1.210299 -1.423111 0.000000
14 6 0 -2.468799 -0.738227 0.000000
15 6 0 2.468354 -0.738505 0.000000
16 6 0 1.210432 -1.423106 0.000000
17 6 0 3.595433 -1.537104 0.000000
18 6 0 3.447822 -2.951997 0.000000
19 6 0 1.156619 -2.859835 0.000000
20 6 0 -1.156619 -2.859873 0.000000
21 6 0 -3.447973 -2.952182 0.000000
22 6 0 -3.595809 -1.536885 0.000000
23 1 0 -4.348616 3.565382 0.000000
24 1 0 -4.595717 1.116463 0.000000
25 1 0 4.349152 3.565028 0.000000
26 1 0 4.596391 1.116755 0.000000
27 1 0 4.595717 -1.116463 0.000000
28 1 0 4.348616 -3.565382 0.000000
29 1 0 -4.349152 -3.565028 0.000000
30 1 0 -4.596391 -1.116755 0.000000
31 7 0 -2.307170 3.605333 0.000000
32 7 0 -0.000053 3.541905 0.000000
33 7 0 2.307271 3.605418 0.000000
34 7 0 2.307170 -3.605333 0.000000
35 7 0 0.000053 -3.541905 0.000000
36 7 0 -2.307271 -3.605418 0.000000
------
Rotational constants (GHZ): 0.2432283 0.2301592 0.1182567
[3,3]open-shell singlet
Symm=C2h
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.447822 2.951997 0.000000
2 6 0 -1.156619 2.859835 0.000000
3 6 0 -1.210432 1.423106 0.000000
4 6 0 -2.468354 0.738505 0.000000
5 6 0 -3.595433 1.537104 0.000000
6 6 0 1.156619 2.859873 0.000000
7 6 0 1.210299 1.423111 0.000000
8 6 0 3.447973 2.952182 0.000000
9 6 0 3.595809 1.536885 0.000000
10 6 0 2.468799 0.738227 0.000000
11 6 0 0.000142 0.719343 0.000000
12 6 0 -0.000142 -0.719343 0.000000
13 6 0 -1.210299 -1.423111 0.000000
14 6 0 -2.468799 -0.738227 0.000000
15 6 0 2.468354 -0.738505 0.000000
16 6 0 1.210432 -1.423106 0.000000
17 6 0 3.595433 -1.537104 0.000000
18 6 0 3.447822 -2.951997 0.000000
19 6 0 1.156619 -2.859835 0.000000
20 6 0 -1.156619 -2.859873 0.000000
21 6 0 -3.447973 -2.952182 0.000000
22 6 0 -3.595809 -1.536885 0.000000
23 1 0 -4.348616 3.565382 0.000000
24 1 0 -4.595717 1.116463 0.000000
25 1 0 4.349152 3.565028 0.000000
26 1 0 4.596391 1.116755 0.000000
27 1 0 4.595717 -1.116463 0.000000
28 1 0 4.348616 -3.565382 0.000000
29 1 0 -4.349152 -3.565028 0.000000
30 1 0 -4.596391 -1.116755 0.000000
31 7 0 -2.307170 3.605333 0.000000
32 7 0 -0.000053 3.541905 0.000000
33 7 0 2.307271 3.605418 0.000000
34 7 0 2.307170 -3.605333 0.000000
35 7 0 0.000053 -3.541905 0.000000
36 7 0 -2.307271 -3.605418 0.000000
------
Rotational constants (GHZ): 0.2432283 0.2301592 0.1182567
[3,3]Triplet
Symm = C2h
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.469355 2.933697 0.000000
2 6 0 1.172362 2.843743 0.000000
3 6 0 1.226070 1.409480 0.000000
4 6 0 2.465539 0.727721 0.000000
5 6 0 3.617850 1.542250 0.000000
6 6 0 -1.171051 2.844175 0.000000
7 6 0 -1.225319 1.410099 0.000000
8 6 0 -3.467716 2.935472 0.000000
9 6 0 -3.617076 1.544027 0.000000
10 6 0 -2.465539 0.728942 0.000000
11 6 0 0.000005 0.699121 0.000000
12 6 0 -0.000005 -0.699121 0.000000
13 6 0 1.225319 -1.410099 0.000000
14 6 0 2.465539 -0.728942 0.000000
15 6 0 -2.465539 -0.727721 0.000000
16 6 0 -1.226070 -1.409480 0.000000
17 6 0 -3.617850 -1.542250 0.000000
18 6 0 -3.469355 -2.933697 0.000000
19 6 0 -1.172362 -2.843743 0.000000
20 6 0 1.171051 -2.844175 0.000000
21 6 0 3.467716 -2.935472 0.000000
22 6 0 3.617076 -1.544027 0.000000
23 1 0 4.359553 3.560485 0.000000
24 1 0 4.614390 1.113910 0.000000
25 1 0 -4.357658 3.562605 0.000000
26 1 0 -4.614043 1.116650 0.000000
27 1 0 -4.614390 -1.113910 0.000000
28 1 0 -4.359553 -3.560485 0.000000
29 1 0 4.357658 -3.562605 0.000000
30 1 0 4.614043 -1.116650 0.000000
31 7 0 2.306012 3.587679 0.000000
32 7 0 0.000959 3.530196 0.000000
33 7 0 -2.304142 3.588697 0.000000
34 7 0 -2.306012 -3.587679 0.000000
35 7 0 -0.000959 -3.530196 0.000000
36 7 0 2.304142 -3.588697 0.000000
------
Rotational constants (GHZ): 0.2411813 0.2323771 0.1183487
[3,5]closed-shell singlet
Symm = D2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.000028 1.154231 -5.010800
2 6 0 -0.000079 1.207866 -3.571810
3 6 0 -0.000229 2.465913 -2.900483
4 6 0 -0.000454 3.596018 -3.706917
5 6 0 -0.000613 3.445043 -5.113858
6 6 0 0.000028 -1.154231 -5.010800
7 6 0 0.000079 -1.207866 -3.571810
8 6 0 0.000000 0.000000 -2.851093
9 6 0 0.000613 -3.445043 -5.113858
10 6 0 0.000454 -3.596018 -3.706917
11 6 0 0.000229 -2.465913 -2.900483
12 6 0 0.000124 -2.477743 -1.434254
13 6 0 0.000055 -1.236585 -0.716783
14 6 0 0.000000 0.000000 -1.412287
15 6 0 -0.000124 2.477743 -1.434254
16 6 0 -0.000055 1.236585 -0.716783
17 6 0 -0.000055 -1.236585 0.716783
18 6 0 0.000064 -3.660836 -0.697566
19 6 0 -0.000064 -3.660836 0.697566
20 6 0 -0.000124 -2.477743 1.434254
21 6 0 0.000000 0.000000 1.412287
22 6 0 0.000055 1.236585 0.716783
23 6 0 -0.000064 3.660836 -0.697566
24 6 0 0.000064 3.660836 0.697566
25 6 0 0.000124 2.477743 1.434254
26 6 0 0.000000 0.000000 2.851093
27 6 0 0.000079 1.207866 3.571810
28 6 0 0.000229 2.465913 2.900483
29 6 0 -0.000229 -2.465913 2.900483
30 6 0 -0.000079 -1.207866 3.571810
31 6 0 -0.000454 -3.596018 3.706917
32 6 0 -0.000613 -3.445043 5.113858
33 6 0 -0.000028 -1.154231 5.010800
34 6 0 0.000028 1.154231 5.010800
35 6 0 0.000454 3.596018 3.706917
36 6 0 0.000613 3.445043 5.113858
37 1 0 -0.000543 4.598435 -3.293237
38 1 0 -0.000679 4.342282 -5.732845
39 1 0 0.000679 -4.342282 -5.732845
40 1 0 0.000543 -4.598435 -3.293237
41 1 0 0.000050 -4.617141 -1.209219
42 1 0 -0.000050 -4.617141 1.209219
43 1 0 -0.000050 4.617141 -1.209219
44 1 0 0.000050 4.617141 1.209219
45 1 0 -0.000543 -4.598435 3.293237
46 1 0 -0.000679 -4.342282 5.732845
47 1 0 0.000543 4.598435 3.293237
48 1 0 0.000679 4.342282 5.732845
49 7 0 -0.000445 -2.298653 5.761246
50 7 0 0.000000 0.000000 5.695046
51 7 0 0.000445 2.298653 5.761246
52 7 0 -0.000445 2.298653 -5.761246
53 7 0 0.000000 0.000000 -5.695046
54 7 0 0.000445 -2.298653 -5.761246
------
Rotational constants (GHZ): 0.1593877 0.0676042 0.0474699
[3,5]open-shell singlet
Symm = D2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.000559 1.156953 -5.003003
2 6 0 -0.000128 1.210666 -3.565079
3 6 0 -0.000026 2.465398 -2.894215
4 6 0 0.000015 3.600102 -3.704536
5 6 0 0.000209 3.448832 -5.107458
6 6 0 0.000559 -1.156953 -5.003003
7 6 0 0.000128 -1.210666 -3.565079
8 6 0 0.000000 0.000000 -2.842717
9 6 0 -0.000209 -3.448832 -5.107458
10 6 0 -0.000015 -3.600102 -3.704536
11 6 0 0.000026 -2.465398 -2.894215
12 6 0 0.000024 -2.478101 -1.433147
13 6 0 0.000012 -1.241575 -0.716166
14 6 0 0.000000 0.000000 -1.413267
15 6 0 -0.000024 2.478101 -1.433147
16 6 0 -0.000012 1.241575 -0.716166
17 6 0 -0.000012 -1.241575 0.716166
18 6 0 0.000015 -3.669275 -0.693825
19 6 0 -0.000015 -3.669275 0.693825
20 6 0 -0.000024 -2.478101 1.433147
21 6 0 0.000000 0.000000 1.413267
22 6 0 0.000012 1.241575 0.716166
23 6 0 -0.000015 3.669275 -0.693825
24 6 0 0.000015 3.669275 0.693825
25 6 0 0.000024 2.478101 1.433147
26 6 0 0.000000 0.000000 2.842717
27 6 0 0.000128 1.210666 3.565079
28 6 0 0.000026 2.465398 2.894215
29 6 0 -0.000026 -2.465398 2.894215
30 6 0 -0.000128 -1.210666 3.565079
31 6 0 0.000015 -3.600102 3.704536
32 6 0 0.000209 -3.448832 5.107458
33 6 0 -0.000559 -1.156953 5.003003
34 6 0 0.000559 1.156953 5.003003
35 6 0 -0.000015 3.600102 3.704536
36 6 0 -0.000209 3.448832 5.107458
37 1 0 0.000013 4.602004 -3.289859
38 1 0 0.000065 4.344103 -5.728900
39 1 0 -0.000065 -4.344103 -5.728900
40 1 0 -0.000013 -4.602004 -3.289859
41 1 0 0.000024 -4.623949 -1.208314
42 1 0 -0.000024 -4.623949 1.208314
43 1 0 -0.000024 4.623949 -1.208314
44 1 0 0.000024 4.623949 1.208314
45 1 0 0.000013 -4.602004 3.289859
46 1 0 0.000065 -4.344103 5.728900
47 1 0 -0.000013 4.602004 3.289859
48 1 0 -0.000065 4.344103 5.728900
49 7 0 -0.000067 -2.298147 5.754145
50 7 0 0.000000 0.000000 5.688338
51 7 0 0.000067 2.298147 5.754145
52 7 0 -0.000067 2.298147 -5.754145
53 7 0 0.000000 0.000000 -5.688338
54 7 0 0.000067 -2.298147 -5.754145
------
Rotational constants (GHZ): 0.1590297 0.0677884 0.0475287
[3,5]Triplet
Symm = D2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.000168 1.162069 4.990173
2 6 0 -0.000164 1.215806 3.553413
3 6 0 -0.000354 2.464174 2.884002
4 6 0 -0.000478 3.607308 3.700966
5 6 0 -0.000448 3.455606 5.096034
6 6 0 0.000168 -1.162069 4.990173
7 6 0 0.000164 -1.215806 3.553413
8 6 0 0.000000 0.000000 2.828054
9 6 0 0.000448 -3.455606 5.096034
10 6 0 0.000478 -3.607308 3.700966
11 6 0 0.000354 -2.464174 2.884002
12 6 0 0.000158 -2.478428 1.430811
13 6 0 0.000029 -1.250536 0.715516
14 6 0 0.000000 0.000000 1.414731
15 6 0 -0.000158 2.478428 1.430811
16 6 0 -0.000029 1.250536 0.715516
17 6 0 -0.000029 -1.250536 -0.715516
18 6 0 0.000088 -3.683954 0.687523
19 6 0 -0.000088 -3.683954 -0.687523
20 6 0 -0.000158 -2.478428 -1.430811
21 6 0 0.000000 0.000000 -1.414731
22 6 0 0.000029 1.250536 -0.715516
23 6 0 -0.000088 3.683954 0.687523
24 6 0 0.000088 3.683954 -0.687523
25 6 0 0.000158 2.478428 -1.430811
26 6 0 0.000000 0.000000 -2.828054
27 6 0 0.000164 1.215806 -3.553413
28 6 0 0.000354 2.464174 -2.884002
29 6 0 -0.000354 -2.464174 -2.884002
30 6 0 -0.000164 -1.215806 -3.553413
31 6 0 -0.000478 -3.607308 -3.700966
32 6 0 -0.000448 -3.455606 -5.096034
33 6 0 -0.000168 -1.162069 -4.990173
34 6 0 0.000168 1.162069 -4.990173
35 6 0 0.000478 3.607308 -3.700966
36 6 0 0.000448 3.455606 -5.096034
37 1 0 -0.000509 4.608048 3.284036
38 1 0 -0.000481 4.346659 5.722723
39 1 0 0.000481 -4.346659 5.722723
40 1 0 0.000509 -4.608048 3.284036
41 1 0 0.000147 -4.635354 1.207570
42 1 0 -0.000147 -4.635354 -1.207570
43 1 0 -0.000147 4.635354 1.207570
44 1 0 0.000147 4.635354 -1.207570
45 1 0 -0.000509 -4.608048 -3.284036
46 1 0 -0.000481 -4.346659 -5.722723
47 1 0 0.000509 4.608048 -3.284036
48 1 0 0.000481 4.346659 -5.722723
49 7 0 -0.000392 -2.296611 -5.741921
50 7 0 0.000000 0.000000 -5.677164
51 7 0 0.000392 2.296611 -5.741921
52 7 0 -0.000392 2.296611 5.741921
53 7 0 0.000000 0.000000 5.677164
54 7 0 0.000392 -2.296611 5.741921
------
Rotational constants (GHZ): 0.1584170 0.0681025 0.0476277
[3,7] closed-shell singlet
Symm = C2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.446536 7.263791 0.000195
2 6 0 -1.154838 7.164682 -0.000080
3 6 0 -1.207916 5.725470 -0.000017
4 6 0 -2.461976 5.053197 0.000188
5 6 0 -3.596663 5.859854 0.000323
6 6 0 1.154872 7.164668 -0.000410
7 6 0 1.207890 5.725463 -0.000244
8 6 0 0.000008 5.001899 -0.000113
9 6 0 3.446534 7.263796 -0.000445
10 6 0 3.596663 5.859861 -0.000365
11 6 0 2.461994 5.053197 -0.000217
12 6 0 2.470613 3.591153 -0.000083
13 6 0 1.235682 2.868432 -0.000035
14 6 0 0.000006 3.567828 -0.000009
15 6 0 -1.235625 2.868431 0.000113
16 6 0 -2.470605 3.591145 0.000241
17 6 0 -3.661363 2.858697 0.000470
18 6 0 -3.664326 1.473392 0.000525
19 6 0 -2.475589 0.727236 0.000276
20 6 0 -1.235835 1.432704 0.000150
21 6 0 1.235844 1.432705 0.000088
22 6 0 -0.000026 0.717964 0.000115
23 6 0 3.661383 2.858665 -0.000075
24 6 0 3.664297 1.473387 -0.000008
25 6 0 2.475537 0.727228 0.000123
26 6 0 1.235835 -1.432704 0.000150
27 6 0 0.000026 -0.717964 0.000115
28 6 0 -1.235844 -1.432705 0.000088
29 6 0 -2.475537 -0.727228 0.000123
30 6 0 -3.664297 -1.473387 -0.000008
31 6 0 -3.661383 -2.858665 -0.000075
32 6 0 -2.470613 -3.591153 -0.000083
33 6 0 -1.235682 -2.868432 -0.000035
34 6 0 -0.000006 -3.567828 -0.000009
35 6 0 1.235625 -2.868431 0.000113
36 6 0 3.664326 -1.473392 0.000525
37 6 0 3.661363 -2.858697 0.000470
38 6 0 2.470605 -3.591145 0.000241
39 6 0 2.461976 -5.053197 0.000188
40 6 0 1.207916 -5.725470 -0.000017
41 6 0 -0.000008 -5.001899 -0.000113
42 6 0 -1.207890 -5.725463 -0.000244
43 6 0 -2.461994 -5.053197 -0.000217
44 6 0 -3.596663 -5.859861 -0.000365
45 6 0 -3.446534 -7.263796 -0.000445
46 6 0 -1.154872 -7.164668 -0.000410
47 6 0 1.154838 -7.164682 -0.000080
48 6 0 3.596663 -5.859854 0.000323
49 6 0 3.446536 -7.263791 0.000195
50 6 0 2.475589 -0.727236 0.000276
51 1 0 -4.343633 7.883103 0.000290
52 1 0 -4.598459 5.445031 0.000584
53 1 0 4.343598 7.883144 -0.000686
54 1 0 4.598437 5.444988 -0.000440
55 1 0 -4.614807 3.375327 0.000562
56 1 0 -4.624028 0.971230 0.000853
57 1 0 4.614852 3.375249 -0.000116
58 1 0 4.623984 0.971196 -0.000159
59 1 0 -4.623984 -0.971196 -0.000159
60 1 0 -4.614852 -3.375249 -0.000116
61 1 0 4.624028 -0.971230 0.000853
62 1 0 4.614807 -3.375327 0.000562
63 1 0 -4.598437 -5.444988 -0.000440
64 1 0 -4.343598 -7.883144 -0.000686
65 1 0 4.598459 -5.445031 0.000584
66 1 0 4.343633 -7.883103 0.000290
67 7 0 2.298912 -7.913368 -0.000006
68 7 0 0.000000 -7.849577 -0.000299
69 7 0 -2.298914 -7.913349 -0.000426
70 7 0 -2.298912 7.913368 -0.000006
71 7 0 0.000000 7.849577 -0.000299
72 7 0 2.298914 7.913349 -0.000426
------
Rotational constants (GHZ): 0.1184334 0.0286341 0.0230590
[3,7]open-shell singlet
Symm = C2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.451722 7.250517 -0.000050
2 6 0 1.158867 7.148370 0.000129
3 6 0 1.211568 5.711050 -0.000001
4 6 0 2.460835 5.039385 -0.000061
5 6 0 3.601725 5.851902 -0.000065
6 6 0 -1.158869 7.148369 -0.000111
7 6 0 -1.211571 5.711050 0.000003
8 6 0 0.000000 4.985326 -0.000011
9 6 0 -3.451725 7.250513 0.000280
10 6 0 -3.601726 5.851900 0.000169
11 6 0 -2.460834 5.039383 0.000080
12 6 0 -2.471397 3.584215 0.000039
13 6 0 -1.242641 2.862005 -0.000017
14 6 0 0.000000 3.563714 -0.000034
15 6 0 1.242643 2.862005 -0.000073
16 6 0 2.471397 3.584216 -0.000095
17 6 0 3.673735 2.849137 -0.000149
18 6 0 3.676165 1.473688 -0.000147
19 6 0 2.476140 0.723399 -0.000088
20 6 0 1.242547 1.427852 -0.000077
21 6 0 -1.242547 1.427852 -0.000043
22 6 0 -0.000001 0.710470 -0.000063
23 6 0 -3.673734 2.849138 0.000082
24 6 0 -3.676166 1.473688 0.000048
25 6 0 -2.476142 0.723400 -0.000033
26 6 0 -1.242547 -1.427852 -0.000077
27 6 0 0.000001 -0.710470 -0.000063
28 6 0 1.242547 -1.427852 -0.000043
29 6 0 2.476142 -0.723400 -0.000033
30 6 0 3.676166 -1.473688 0.000048
31 6 0 3.673734 -2.849138 0.000082
32 6 0 2.471397 -3.584215 0.000039
33 6 0 1.242641 -2.862005 -0.000017
34 6 0 0.000000 -3.563714 -0.000034
35 6 0 -1.242643 -2.862005 -0.000073
36 6 0 -3.676165 -1.473688 -0.000147
37 6 0 -3.673735 -2.849137 -0.000149
38 6 0 -2.471397 -3.584216 -0.000095
39 6 0 -2.460835 -5.039385 -0.000061
40 6 0 -1.211568 -5.711050 -0.000001
41 6 0 0.000000 -4.985326 -0.000011
42 6 0 1.211571 -5.711050 0.000003
43 6 0 2.460834 -5.039383 0.000080
44 6 0 3.601726 -5.851900 0.000169
45 6 0 3.451725 -7.250513 0.000280
46 6 0 1.158869 -7.148369 -0.000111
47 6 0 -1.158867 -7.148370 0.000129
48 6 0 -3.601725 -5.851902 -0.000065
49 6 0 -3.451722 -7.250517 -0.000050
50 6 0 -2.476140 -0.723399 -0.000088
51 1 0 4.345953 7.873297 -0.000036
52 1 0 4.602789 5.435649 -0.000095
53 1 0 -4.345956 7.873293 0.000271
54 1 0 -4.602791 5.435648 0.000198
55 1 0 4.624870 3.369676 -0.000195
56 1 0 4.633524 0.967465 -0.000205
57 1 0 -4.624867 3.369680 0.000153
58 1 0 -4.633525 0.967466 0.000107
59 1 0 4.633525 -0.967466 0.000107
60 1 0 4.624867 -3.369680 0.000153
61 1 0 -4.633524 -0.967465 -0.000205
62 1 0 -4.624870 -3.369676 -0.000195
63 1 0 4.602791 -5.435648 0.000198
64 1 0 4.345956 -7.873293 0.000271
65 1 0 -4.602789 -5.435649 -0.000095
66 1 0 -4.345953 -7.873297 -0.000036
67 7 0 -2.297776 -7.898716 0.000037
68 7 0 0.000001 -7.835368 0.000041
69 7 0 2.297778 -7.898715 0.000141
70 7 0 2.297776 7.898716 0.000037
71 7 0 -0.000001 7.835368 0.000041
72 7 0 -2.297778 7.898715 0.000141
------
Rotational constants (GHZ): 0.1180123 0.0287523 0.0231195
[3,7]Triplet
Symm = C2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.453097 -7.246742 0.001176
2 6 0 1.160025 -7.144345 0.000506
3 6 0 1.212576 -5.707147 0.000359
4 6 0 2.460301 -5.035879 0.000603
5 6 0 3.603021 -5.850007 0.001072
6 6 0 -1.160021 -7.144344 -0.000170
7 6 0 -1.212567 -5.707145 -0.000225
8 6 0 0.000004 -4.980765 0.000022
9 6 0 -3.453098 -7.246735 -0.000882
10 6 0 -3.603015 -5.849999 -0.000892
11 6 0 -2.460293 -5.035883 -0.000572
12 6 0 -2.471330 -3.582320 -0.000497
13 6 0 -1.244578 -2.860471 -0.000286
14 6 0 0.000002 -3.562603 -0.000047
15 6 0 1.244587 -2.860468 0.000103
16 6 0 2.471333 -3.582317 0.000359
17 6 0 3.676872 -2.846706 0.000374
18 6 0 3.679275 -1.473953 0.000181
19 6 0 2.476187 -0.722616 -0.000054
20 6 0 1.244474 -1.426422 -0.000050
21 6 0 -1.244467 -1.426426 -0.000236
22 6 0 0.000004 -0.708473 -0.000161
23 6 0 -3.676868 -2.846715 -0.000618
24 6 0 -3.679268 -1.473965 -0.000501
25 6 0 -2.476179 -0.722626 -0.000283
26 6 0 -1.244474 1.426422 -0.000050
27 6 0 -0.000004 0.708473 -0.000161
28 6 0 1.244467 1.426426 -0.000236
29 6 0 2.476179 0.722626 -0.000283
30 6 0 3.679268 1.473965 -0.000501
31 6 0 3.676868 2.846715 -0.000618
32 6 0 2.471330 3.582320 -0.000497
33 6 0 1.244578 2.860471 -0.000286
34 6 0 -0.000002 3.562603 -0.000047
35 6 0 -1.244587 2.860468 0.000103
36 6 0 -3.679275 1.473953 0.000181
37 6 0 -3.676872 2.846706 0.000374
38 6 0 -2.471333 3.582317 0.000359
39 6 0 -2.460301 5.035879 0.000603
40 6 0 -1.212576 5.707147 0.000359
41 6 0 -0.000004 4.980765 0.000022
42 6 0 1.212567 5.707145 -0.000225
43 6 0 2.460293 5.035883 -0.000572
44 6 0 3.603015 5.849999 -0.000892
45 6 0 3.453098 7.246735 -0.000882
46 6 0 1.160021 7.144344 -0.000170
47 6 0 -1.160025 7.144345 0.000506
48 6 0 -3.603021 5.850007 0.001072
49 6 0 -3.453097 7.246742 0.001176
50 6 0 -2.476187 0.722616 -0.000054
51 1 0 4.346126 -7.870998 0.001620
52 1 0 4.603740 -5.433062 0.001408
53 1 0 -4.346127 -7.870989 -0.001040
54 1 0 -4.603730 -5.433043 -0.001119
55 1 0 4.627197 -3.368591 0.000497
56 1 0 4.635956 -0.966694 0.000275
57 1 0 -4.627192 -3.368601 -0.000774
58 1 0 -4.635948 -0.966703 -0.000643
59 1 0 4.635948 0.966703 -0.000643
60 1 0 4.627192 3.368601 -0.000774
61 1 0 -4.635956 0.966694 0.000275
62 1 0 -4.627197 3.368591 0.000497
63 1 0 4.603730 5.433043 -0.001119
64 1 0 4.346127 7.870989 -0.001040
65 1 0 -4.603740 5.433062 0.001408
66 1 0 -4.346126 7.870998 0.001620
67 7 0 -2.297105 7.894821 0.000924
68 7 0 -0.000004 7.831789 0.000209
69 7 0 2.297106 7.894815 -0.000550
70 7 0 2.297105 -7.894821 0.000924
71 7 0 0.000004 -7.831789 0.000209
72 7 0 -2.297106 -7.894815 -0.000550
------
Rotational constants (GHZ): 0.1179097 0.0287832 0.0231355
[3,9]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -5.007604 -3.664531 0.000033
2 6 0 -5.742312 -2.469994 -0.000032
3 6 0 -5.020450 -1.237365 0.000008
4 6 0 -3.585172 -1.236930 0.000071
5 6 0 -2.879338 -2.471854 0.000105
6 6 0 -3.626657 -3.666663 0.000103
7 6 0 -5.720739 -0.000001 0.000001
8 6 0 -5.020450 1.237366 0.000067
9 6 0 -3.585172 1.236930 0.000121
10 6 0 -2.867357 -0.000002 0.000107
11 6 0 -5.742311 2.469992 0.000099
12 6 0 -5.007605 3.664531 0.000247
13 6 0 -3.626659 3.666661 0.000300
14 6 0 -2.879339 2.471851 0.000200
15 6 0 -1.429783 2.468744 0.000177
16 6 0 -0.718913 1.235478 0.000158
17 6 0 -1.438065 0.000003 0.000143
18 6 0 -0.718913 -1.235476 0.000151
19 6 0 -1.429783 -2.468739 0.000137
20 6 0 -0.687458 -3.666051 0.000130
21 6 0 0.687459 -3.666052 0.000148
22 6 0 1.429783 -2.468740 0.000177
23 6 0 0.718914 -1.235477 0.000162
24 6 0 0.718913 1.235477 0.000138
25 6 0 1.438065 0.000002 0.000137
26 6 0 -0.687459 3.666054 0.000151
27 6 0 0.687459 3.666053 0.000123
28 6 0 1.429784 2.468743 0.000116
29 6 0 3.585172 1.236928 0.000058
30 6 0 2.867358 0.000001 0.000102
31 6 0 3.585171 -1.236931 0.000114
32 6 0 2.879339 -2.471851 0.000198
33 6 0 3.626658 -3.666661 0.000299
34 6 0 5.007603 -3.664530 0.000235
35 6 0 5.742310 -2.469992 0.000080
36 6 0 5.020450 -1.237366 0.000056
37 6 0 5.720739 0.000002 -0.000004
38 6 0 5.020450 1.237364 0.000001
39 6 0 3.626658 3.666660 0.000031
40 6 0 5.007605 3.664530 -0.000025
41 6 0 5.742312 2.469994 -0.000044
42 6 0 7.201999 2.461625 -0.000122
43 6 0 7.874601 1.209184 -0.000128
44 6 0 7.150509 -0.000001 -0.000069
45 6 0 7.874600 -1.209187 -0.000082
46 6 0 7.201998 -2.461625 -0.000032
47 6 0 8.009999 -3.598659 -0.000095
48 6 0 9.411894 -3.448232 -0.000164
49 6 0 9.313749 -1.155872 -0.000159
50 6 0 9.313750 1.155873 -0.000198
51 6 0 8.010002 3.598659 -0.000198
52 6 0 9.411897 3.448231 -0.000273
53 6 0 2.879339 2.471853 0.000070
54 1 0 -5.525385 -4.617337 0.000037
55 1 0 -3.123262 -4.625461 0.000161
56 1 0 -5.525390 4.617335 0.000328
57 1 0 -3.123260 4.625457 0.000437
58 1 0 -1.194370 -4.622950 0.000099
59 1 0 1.194371 -4.622950 0.000109
60 1 0 -1.194367 4.622954 0.000133
61 1 0 1.194367 4.622953 0.000103
62 1 0 3.123259 -4.625457 0.000454
63 1 0 5.525389 -4.617334 0.000314
64 1 0 3.123263 4.625459 0.000038
65 1 0 5.525386 4.617337 -0.000049
66 1 0 7.594413 -4.600098 -0.000098
67 1 0 10.032167 -4.344680 -0.000200
68 1 0 7.594418 4.600099 -0.000207
69 1 0 10.032169 4.344680 -0.000322
70 6 0 -7.201998 -2.461625 -0.000130
71 6 0 -7.874601 -1.209184 -0.000135
72 6 0 -7.150510 0.000001 -0.000064
73 6 0 -7.874601 1.209187 -0.000073
74 6 0 -7.201999 2.461626 -0.000007
75 6 0 -8.010000 3.598659 -0.000058
76 6 0 -9.411896 3.448231 -0.000149
77 6 0 -9.313750 1.155871 -0.000171
78 6 0 -9.313750 -1.155874 -0.000225
79 6 0 -8.010001 -3.598659 -0.000226
80 6 0 -9.411896 -3.448232 -0.000309
81 1 0 -7.594415 4.600098 -0.000041
82 1 0 -10.032169 4.344679 -0.000184
83 1 0 -7.594416 -4.600099 -0.000246
84 1 0 -10.032168 -4.344681 -0.000377
85 7 0 -10.062087 -2.299133 -0.000307
86 7 0 -9.998661 0.000001 -0.000242
87 7 0 -10.062088 2.299134 -0.000202
88 7 0 10.062087 -2.299135 -0.000190
89 7 0 9.998661 -0.000002 -0.000212
90 7 0 10.062088 2.299132 -0.000268
------
Rotational constants (GHZ): 0.0941597 0.0147399 0.0127448
[3,9]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -5.007606 -3.664539 -0.000023
2 6 0 -5.742311 -2.470000 -0.000127
3 6 0 -5.020454 -1.237365 -0.000011
4 6 0 -3.585172 -1.236922 0.000119
5 6 0 -2.879346 -2.471846 0.000126
6 6 0 -3.626657 -3.666661 0.000100
7 6 0 -5.720742 -0.000005 0.000014
8 6 0 -5.020450 1.237364 0.000187
9 6 0 -3.585172 1.236939 0.000324
10 6 0 -2.867357 0.000008 0.000250
11 6 0 -5.742313 2.469990 0.000273
12 6 0 -5.007609 3.664527 0.000643
13 6 0 -3.626658 3.666667 0.000771
14 6 0 -2.879335 2.471863 0.000540
15 6 0 -1.429775 2.468739 0.000513
16 6 0 -0.718912 1.235470 0.000408
17 6 0 -1.438063 -0.000003 0.000341
18 6 0 -0.718915 -1.235484 0.000300
19 6 0 -1.429787 -2.468747 0.000176
20 6 0 -0.687462 -3.666056 0.000049
21 6 0 0.687460 -3.666046 0.000173
22 6 0 1.429780 -2.468733 0.000383
23 6 0 0.718912 -1.235475 0.000343
24 6 0 0.718916 1.235477 0.000313
25 6 0 1.438065 0.000009 0.000306
26 6 0 -0.687454 3.666052 0.000522
27 6 0 0.687464 3.666058 0.000390
28 6 0 1.429784 2.468749 0.000248
29 6 0 3.585171 1.236925 0.000068
30 6 0 2.867359 0.000005 0.000218
31 6 0 3.585173 -1.236934 0.000309
32 6 0 2.879341 -2.471849 0.000540
33 6 0 3.626654 -3.666660 0.000946
34 6 0 5.007606 -3.664534 0.000864
35 6 0 5.742312 -2.469997 0.000341
36 6 0 5.020449 -1.237368 0.000166
37 6 0 5.720743 0.000002 -0.000042
38 6 0 5.020453 1.237360 -0.000101
39 6 0 3.626656 3.666662 -0.000237
40 6 0 5.007607 3.664535 -0.000390
41 6 0 5.742311 2.469997 -0.000284
42 6 0 7.202001 2.461626 -0.000377
43 6 0 7.874601 1.209175 -0.000320
44 6 0 7.150513 0.000001 -0.000184
45 6 0 7.874601 -1.209192 -0.000189
46 6 0 7.202002 -2.461621 0.000013
47 6 0 8.010004 -3.598656 -0.000182
48 6 0 9.411909 -3.448226 -0.000407
49 6 0 9.313748 -1.155862 -0.000448
50 6 0 9.313745 1.155881 -0.000361
51 6 0 8.010004 3.598652 -0.000479
52 6 0 9.411898 3.448232 -0.000497
53 6 0 2.879340 2.471852 0.000042
54 1 0 -5.525391 -4.617343 -0.000014
55 1 0 -3.123241 -4.625447 0.000206
56 1 0 -5.525388 4.617334 0.000862
57 1 0 -3.123281 4.625474 0.001059
58 1 0 -1.194356 -4.622964 -0.000208
59 1 0 1.194372 -4.622944 0.000061
60 1 0 -1.194378 4.622942 0.000597
61 1 0 1.194375 4.622958 0.000409
62 1 0 3.123257 -4.625455 0.001342
63 1 0 5.525379 -4.617343 0.001290
64 1 0 3.123252 4.625456 -0.000357
65 1 0 5.525393 4.617339 -0.000615
66 1 0 7.594430 -4.600099 -0.000210
67 1 0 10.032172 -4.344682 -0.000617
68 1 0 7.594418 4.600093 -0.000555
69 1 0 10.032179 4.344671 -0.000437
70 6 0 -7.201999 -2.461624 -0.000322
71 6 0 -7.874599 -1.209175 -0.000323
72 6 0 -7.150513 0.000000 -0.000135
73 6 0 -7.874603 1.209192 -0.000140
74 6 0 -7.202005 2.461620 0.000011
75 6 0 -8.010008 3.598655 -0.000126
76 6 0 -9.411912 3.448223 -0.000357
77 6 0 -9.313750 1.155860 -0.000333
78 6 0 -9.313743 -1.155885 -0.000547
79 6 0 -8.010001 -3.598652 -0.000512
80 6 0 -9.411894 -3.448237 -0.000627
81 1 0 -7.594437 4.600099 -0.000089
82 1 0 -10.032176 4.344678 -0.000421
83 1 0 -7.594407 -4.600090 -0.000581
84 1 0 -10.032175 -4.344676 -0.000759
85 7 0 -10.062086 -2.299131 -0.000640
86 7 0 -9.998668 0.000000 -0.000512
87 7 0 -10.062109 2.299130 -0.000460
88 7 0 10.062106 -2.299133 -0.000462
89 7 0 9.998668 -0.000004 -0.000446
90 7 0 10.062089 2.299126 -0.000402
------
Rotational constants (GHZ): 0.0941597 0.0147399 0.0127448
[3,9]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.996717 -3.674726 0.001129
2 6 0 5.733369 -2.470658 0.000463
3 6 0 5.011841 -1.243212 0.000347
4 6 0 3.577727 -1.241961 0.000569
5 6 0 2.872808 -2.472087 0.000870
6 6 0 3.623483 -3.675581 0.001326
7 6 0 5.714291 0.000021 0.000016
8 6 0 5.011831 1.243185 -0.000036
9 6 0 3.577724 1.241940 0.000295
10 6 0 2.858199 0.000016 0.000517
11 6 0 5.733373 2.470697 -0.000395
12 6 0 4.996715 3.674722 -0.000578
13 6 0 3.623456 3.675572 -0.000195
14 6 0 2.872813 2.472110 0.000365
15 6 0 1.428590 2.469451 0.000936
16 6 0 0.718485 1.240500 0.000882
17 6 0 1.439691 -0.000032 0.000704
18 6 0 0.718484 -1.240505 0.000710
19 6 0 1.428576 -2.469506 0.000671
20 6 0 0.683990 -3.675295 0.000297
21 6 0 -0.684012 -3.675289 0.000111
22 6 0 -1.428588 -2.469498 0.000312
23 6 0 -0.718476 -1.240492 0.000593
24 6 0 -0.718480 1.240518 0.000967
25 6 0 -1.439690 -0.000024 0.000698
26 6 0 0.684017 3.675282 0.001551
27 6 0 -0.683974 3.675298 0.001717
28 6 0 -1.428575 2.469475 0.001237
29 6 0 -3.577728 1.241980 0.000655
30 6 0 -2.858192 -0.000018 0.000553
31 6 0 -3.577732 -1.241929 0.000216
32 6 0 -2.872807 -2.472113 0.000151
33 6 0 -3.623467 -3.675570 -0.000183
34 6 0 -4.996727 -3.674722 -0.000475
35 6 0 -5.733380 -2.470700 -0.000371
36 6 0 -5.011838 -1.243186 -0.000075
37 6 0 -5.714291 -0.000026 -0.000044
38 6 0 -5.011837 1.243214 0.000270
39 6 0 -3.623483 3.675599 0.001085
40 6 0 -4.996715 3.674729 0.000702
41 6 0 -5.733366 2.470657 0.000236
42 6 0 -7.187302 2.460218 -0.000363
43 6 0 -7.859366 1.212246 -0.000543
44 6 0 -7.133515 0.000003 -0.000368
45 6 0 -7.859369 -1.212214 -0.000540
46 6 0 -7.187306 -2.460219 -0.000480
47 6 0 -8.000915 -3.602498 -0.000486
48 6 0 -9.398089 -3.452727 -0.000494
49 6 0 -9.296644 -1.159750 -0.000644
50 6 0 -9.296654 1.159684 -0.000899
51 6 0 -8.000889 3.602506 -0.000815
52 6 0 -9.398107 3.452717 -0.001263
53 6 0 -2.872809 2.472104 0.001031
54 1 0 5.517398 -4.625786 0.001600
55 1 0 3.116588 -4.632334 0.002008
56 1 0 5.517331 4.625823 -0.001071
57 1 0 3.116583 4.632342 -0.000446
58 1 0 1.193712 -4.630498 0.000035
59 1 0 -1.193747 -4.630489 -0.000238
60 1 0 1.193796 4.630457 0.002088
61 1 0 -1.193731 4.630480 0.002347
62 1 0 -3.116603 -4.632346 -0.000149
63 1 0 -5.517343 -4.625824 -0.000822
64 1 0 -3.116592 4.632352 0.001404
65 1 0 -5.517404 4.625785 0.000863
66 1 0 -7.583805 -4.603198 -0.000436
67 1 0 -10.021796 -4.346253 -0.000571
68 1 0 -7.583808 4.603212 -0.000906
69 1 0 -10.021783 4.346272 -0.001361
70 6 0 7.187308 -2.460223 -0.000024
71 6 0 7.859371 -1.212246 -0.000318
72 6 0 7.133514 -0.000006 -0.000282
73 6 0 7.859363 1.212213 -0.000599
74 6 0 7.187297 2.460215 -0.000613
75 6 0 8.000899 3.602498 -0.000895
76 6 0 9.398074 3.452738 -0.001150
77 6 0 9.296638 1.159759 -0.000969
78 6 0 9.296660 -1.159675 -0.000711
79 6 0 8.000903 -3.602509 -0.000288
80 6 0 9.398120 -3.452706 -0.000764
81 1 0 7.583776 4.603193 -0.000908
82 1 0 10.021776 4.346267 -0.001446
83 1 0 7.583835 -4.603220 -0.000187
84 1 0 10.021802 -4.346258 -0.000769
85 7 0 10.046897 -2.297565 -0.000863
86 7 0 9.983989 -0.000010 -0.001016
87 7 0 10.046841 2.297558 -0.001194
88 7 0 -10.046850 -2.297545 -0.000561
89 7 0 -9.983991 0.000020 -0.000806
90 7 0 -10.046888 2.297578 -0.001128
------
Rotational constants (GHZ): 0.0938770 0.0147885 0.0127759
[4,3]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.619180 2.970155 0.000106
2 6 0 2.324416 2.872991 -0.000108
3 6 0 2.407200 1.429143 -0.000010
4 6 0 3.665809 0.741929 0.000000
5 6 0 4.784029 1.552408 0.000021
6 6 0 0.000016 2.857715 0.000090
7 6 0 -0.000019 1.420121 0.000032
8 6 0 1.211712 0.717155 0.000015
9 6 0 -2.324378 2.872998 -0.000089
10 6 0 -2.407228 1.429188 -0.000026
11 6 0 -1.211674 0.717144 0.000001
12 6 0 -4.619095 2.970242 0.000029
13 6 0 -4.784044 1.552459 -0.000040
14 6 0 -3.665802 0.741884 -0.000016
15 6 0 -2.407243 -1.429176 0.000040
16 6 0 -1.211685 -0.717139 0.000022
17 6 0 -0.000030 -1.420120 0.000020
18 6 0 1.211706 -0.717156 0.000006
19 6 0 2.407188 -1.429154 -0.000002
20 6 0 3.665807 -0.741940 -0.000048
21 6 0 0.000004 -2.857712 0.000033
22 6 0 2.324405 -2.873001 0.000112
23 6 0 4.784020 -1.552427 -0.000094
24 6 0 4.619170 -2.970169 -0.000229
25 6 0 -3.665813 -0.741868 -0.000018
26 6 0 -2.324391 -2.872984 0.000114
27 6 0 -4.619124 -2.970233 -0.000093
28 6 0 -4.784067 -1.552451 -0.000013
29 1 0 5.516705 3.588377 0.000037
30 1 0 5.790205 1.145511 0.000019
31 1 0 -5.516737 3.588313 -0.000093
32 1 0 -5.790333 1.145851 -0.000167
33 1 0 5.790198 -1.145534 -0.000098
34 1 0 5.516689 -3.588400 0.000112
35 1 0 -5.516769 -3.588301 0.000099
36 1 0 -5.790357 -1.145844 0.000142
37 7 0 3.477132 3.620230 0.000014
38 7 0 1.165115 3.550224 0.000038
39 7 0 -1.165098 3.550244 -0.000041
40 7 0 -3.477120 3.620314 0.000026
41 7 0 -3.477133 -3.620303 -0.000084
42 7 0 -1.165115 -3.550234 0.000100
43 7 0 1.165099 -3.550227 0.000028
44 7 0 3.477116 -3.620245 0.000037
------
Rotational constants (GHZ): 0.1788199 0.1152043 0.0700650
[4,3]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.619180 2.970155 0.000106
2 6 0 2.324416 2.872991 -0.000108
3 6 0 2.407200 1.429143 -0.000010
4 6 0 3.665809 0.741929 0.000000
5 6 0 4.784029 1.552408 0.000021
6 6 0 0.000016 2.857715 0.000090
7 6 0 -0.000019 1.420121 0.000032
8 6 0 1.211712 0.717155 0.000015
9 6 0 -2.324378 2.872998 -0.000089
10 6 0 -2.407228 1.429188 -0.000026
11 6 0 -1.211674 0.717144 0.000001
12 6 0 -4.619095 2.970242 0.000029
13 6 0 -4.784044 1.552459 -0.000040
14 6 0 -3.665802 0.741884 -0.000016
15 6 0 -2.407243 -1.429176 0.000040
16 6 0 -1.211685 -0.717139 0.000022
17 6 0 -0.000030 -1.420120 0.000020
18 6 0 1.211706 -0.717156 0.000006
19 6 0 2.407188 -1.429154 -0.000002
20 6 0 3.665807 -0.741940 -0.000048
21 6 0 0.000004 -2.857712 0.000033
22 6 0 2.324405 -2.873001 0.000112
23 6 0 4.784020 -1.552427 -0.000094
24 6 0 4.619170 -2.970169 -0.000229
25 6 0 -3.665813 -0.741868 -0.000018
26 6 0 -2.324391 -2.872984 0.000114
27 6 0 -4.619124 -2.970233 -0.000093
28 6 0 -4.784067 -1.552451 -0.000013
29 1 0 5.516705 3.588377 0.000037
30 1 0 5.790205 1.145511 0.000019
31 1 0 -5.516737 3.588313 -0.000093
32 1 0 -5.790333 1.145851 -0.000167
33 1 0 5.790198 -1.145534 -0.000098
34 1 0 5.516689 -3.588400 0.000112
35 1 0 -5.516769 -3.588301 0.000099
36 1 0 -5.790357 -1.145844 0.000142
37 7 0 3.477132 3.620230 0.000014
38 7 0 1.165115 3.550224 0.000038
39 7 0 -1.165098 3.550244 -0.000041
40 7 0 -3.477120 3.620314 0.000026
41 7 0 -3.477133 -3.620303 -0.000084
42 7 0 -1.165115 -3.550234 0.000100
43 7 0 1.165099 -3.550227 0.000028
44 7 0 3.477116 -3.620245 0.000037
------
Rotational constants (GHZ): 0.1788199 0.1152043 0.0700650
[4,3]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -4.637625 2.956451 -0.000049
2 6 0 -2.344179 2.857554 0.000097
3 6 0 -2.423142 1.422447 0.000017
4 6 0 -3.665831 0.737842 0.000009
5 6 0 -4.800600 1.556626 0.000003
6 6 0 0.000059 2.847400 -0.000099
7 6 0 0.000079 1.407975 -0.000037
8 6 0 -1.208248 0.704996 -0.000009
9 6 0 2.344186 2.857535 0.000084
10 6 0 2.423223 1.422518 0.000024
11 6 0 1.208219 0.705021 -0.000014
12 6 0 4.637446 2.956606 -0.000027
13 6 0 4.800565 1.556684 -0.000001
14 6 0 3.665852 0.737858 0.000007
15 6 0 2.423234 -1.422516 -0.000052
16 6 0 1.208225 -0.705024 -0.000036
17 6 0 0.000084 -1.407979 -0.000018
18 6 0 -1.208246 -0.705000 -0.000008
19 6 0 -2.423139 -1.422453 -0.000008
20 6 0 -3.665832 -0.737845 0.000037
21 6 0 0.000062 -2.847404 0.000031
22 6 0 -2.344180 -2.857559 -0.000127
23 6 0 -4.800600 -1.556628 0.000074
24 6 0 -4.637630 -2.956452 0.000137
25 6 0 3.665859 -0.737849 0.000018
26 6 0 2.344193 -2.857533 -0.000136
27 6 0 4.637471 -2.956596 0.000098
28 6 0 4.800582 -1.556676 0.000050
29 1 0 -5.526824 3.584975 -0.000025
30 1 0 -5.803718 1.142781 0.000009
31 1 0 5.526722 3.585035 0.000040
32 1 0 5.803795 1.143128 0.000049
33 1 0 -5.803718 -1.142782 0.000102
34 1 0 -5.526828 -3.584976 -0.000068
35 1 0 5.526753 -3.585017 0.000001
36 1 0 5.803811 -1.143114 -0.000002
37 7 0 -3.477745 3.605050 0.000011
38 7 0 -1.163075 3.541792 -0.000038
39 7 0 1.163068 3.541782 0.000021
40 7 0 3.477707 3.605167 -0.000023
41 7 0 3.477718 -3.605163 0.000081
42 7 0 1.163076 -3.541783 -0.000067
43 7 0 -1.163072 -3.541796 0.000000
44 7 0 -3.477748 -3.605053 -0.000057
------
Rotational constants (GHZ): 0.1801836 0.1145622 0.0700340
[4,5]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 5.146788 4.614672 0.000254
2 6 0 5.015047 2.322442 0.000582
3 6 0 3.574003 2.413571 0.000071
4 6 0 2.912872 3.676703 0.000127
5 6 0 3.741091 4.793253 0.000355
6 6 0 4.979371 0.000053 -0.000331
7 6 0 3.536892 -0.000028 -0.000185
8 6 0 2.837781 1.218667 -0.000128
9 6 0 5.015097 -2.322356 0.000036
10 6 0 3.574052 -2.413651 -0.000150
11 6 0 2.837799 -1.218660 -0.000148
12 6 0 5.146864 -4.614521 -0.000093
13 6 0 3.741216 -4.793217 -0.000054
14 6 0 2.912905 -3.676679 -0.000153
15 6 0 1.441774 -3.705083 -0.000221
16 6 0 0.716481 -2.472962 -0.000091
17 6 0 1.410246 -1.231487 -0.000077
18 6 0 0.716421 2.473073 -0.000044
19 6 0 1.441734 3.705219 0.000011
20 6 0 0.697832 4.890263 -0.000114
21 6 0 -0.697969 4.890201 -0.000169
22 6 0 -1.441816 3.705117 -0.000117
23 6 0 -0.716472 2.473003 -0.000027
24 6 0 -1.410250 1.231494 0.000062
25 6 0 -0.716437 -2.473020 -0.000025
26 6 0 -1.410223 -1.231570 0.000062
27 6 0 0.697951 -4.890191 -0.000464
28 6 0 -0.697826 -4.890245 -0.000452
29 6 0 -1.441707 -3.705175 -0.000116
30 6 0 -2.912846 -3.676739 0.000090
31 6 0 -3.573997 -2.413586 -0.000214
32 6 0 -2.837769 -1.218709 -0.000106
33 6 0 -3.574063 2.413613 0.000071
34 6 0 -2.912922 3.676625 -0.000150
35 6 0 -3.741202 4.793186 -0.000222
36 6 0 -5.146872 4.614524 -0.000441
37 6 0 -5.015092 2.322352 0.000266
38 6 0 -4.979362 -0.000051 0.000162
39 6 0 -5.015038 -2.322438 -0.000455
40 6 0 -3.741085 -4.793267 0.000732
41 6 0 -5.146780 -4.614668 0.001100
42 6 0 1.410221 1.231586 -0.000082
43 6 0 0.712553 0.000059 -0.000045
44 6 0 -0.712549 -0.000006 0.000080
45 6 0 -2.837810 1.218605 0.000033
46 6 0 -3.536893 0.000012 -0.000005
47 1 0 5.779921 5.501808 0.000783
48 1 0 3.346073 5.803479 0.000549
49 1 0 5.779992 -5.501666 -0.000196
50 1 0 3.346416 -5.803528 0.000154
51 1 0 1.208141 5.847860 -0.000192
52 1 0 -1.208384 5.847739 -0.000257
53 1 0 1.208470 -5.847667 -0.000736
54 1 0 -1.208250 -5.847776 -0.000758
55 1 0 -3.346324 5.803461 -0.000005
56 1 0 -5.779987 5.501677 -0.000311
57 1 0 -3.346123 -5.803520 0.001183
58 1 0 -5.779907 -5.501810 0.001062
59 7 0 5.779459 3.458590 0.000486
60 7 0 5.681509 1.155730 0.000118
61 7 0 5.681536 -1.155638 0.000008
62 7 0 5.779549 -3.458496 -0.000104
63 7 0 -5.779454 -3.458591 0.000345
64 7 0 -5.681512 -1.155729 -0.000045
65 7 0 -5.681540 1.155638 0.000088
66 7 0 -5.779562 3.458500 -0.000406
------
Rotational constants (GHZ): 0.0754606 0.0527922 0.0310616
[4,5]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 5.138482 -4.622141 0.000251
2 6 0 5.002786 -2.331354 -0.000465
3 6 0 3.566392 -2.420125 -0.000115
4 6 0 2.905988 -3.677467 -0.000011
5 6 0 3.740028 -4.799905 0.000072
6 6 0 4.967344 0.000000 0.000418
7 6 0 3.526029 0.000000 0.000072
8 6 0 2.827012 -1.217627 -0.000027
9 6 0 5.002786 2.331354 -0.000236
10 6 0 3.566392 2.420125 -0.000043
11 6 0 2.827012 1.217628 0.000000
12 6 0 5.138481 4.622142 0.000076
13 6 0 3.740027 4.799906 0.000007
14 6 0 2.905988 3.677467 -0.000010
15 6 0 1.439125 3.708277 -0.000007
16 6 0 0.714579 2.483406 0.000003
17 6 0 1.409796 1.231394 -0.000003
18 6 0 0.714579 -2.483407 -0.000034
19 6 0 1.439125 -3.708277 -0.000036
20 6 0 0.693611 -4.903424 -0.000016
21 6 0 -0.693611 -4.903424 -0.000016
22 6 0 -1.439125 -3.708277 -0.000043
23 6 0 -0.714579 -2.483407 -0.000037
24 6 0 -1.409796 -1.231395 -0.000021
25 6 0 -0.714579 2.483407 0.000027
26 6 0 -1.409796 1.231395 0.000012
27 6 0 0.693612 4.903423 -0.000006
28 6 0 -0.693612 4.903424 0.000020
29 6 0 -1.439125 3.708278 0.000043
30 6 0 -2.905988 3.677467 0.000036
31 6 0 -3.566392 2.420125 0.000161
32 6 0 -2.827012 1.217627 0.000047
33 6 0 -3.566391 -2.420125 -0.000098
34 6 0 -2.905988 -3.677467 -0.000038
35 6 0 -3.740027 -4.799905 0.000013
36 6 0 -5.138481 -4.622142 0.000107
37 6 0 -5.002786 -2.331355 -0.000217
38 6 0 -4.967344 0.000000 -0.000166
39 6 0 -5.002786 2.331354 0.000519
40 6 0 -3.740028 4.799906 -0.000039
41 6 0 -5.138483 4.622141 -0.000222
42 6 0 1.409796 -1.231395 -0.000017
43 6 0 0.712282 0.000000 -0.000005
44 6 0 -0.712281 0.000000 -0.000009
45 6 0 -2.827012 -1.217628 -0.000044
46 6 0 -3.526029 0.000000 -0.000030
47 1 0 5.776465 -5.505202 0.000194
48 1 0 3.342730 -5.809157 0.000107
49 1 0 5.776464 5.505203 0.000070
50 1 0 3.342729 5.809157 0.000024
51 1 0 1.208101 -5.858672 0.000003
52 1 0 -1.208101 -5.858671 0.000001
53 1 0 1.208100 5.858671 -0.000017
54 1 0 -1.208101 5.858671 0.000017
55 1 0 -3.342728 -5.809157 0.000030
56 1 0 -5.776463 -5.505204 0.000043
57 1 0 -3.342730 5.809157 -0.000068
58 1 0 -5.776466 5.505202 -0.000120
59 7 0 5.769242 -3.457673 0.000001
60 7 0 5.672949 -1.154429 -0.000008
61 7 0 5.672949 1.154430 0.000074
62 7 0 5.769241 3.457675 -0.000018
63 7 0 -5.769242 3.457673 0.000056
64 7 0 -5.672949 1.154429 0.000136
65 7 0 -5.672948 -1.154430 -0.000144
66 7 0 -5.769241 -3.457675 -0.000028
------
Rotational constants (GHZ): 0.0752326 0.0529905 0.0310912
[4,5]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -5.137127 -4.623108 0.000441
2 6 0 -5.001177 -2.332823 0.000235
3 6 0 -3.565313 -2.421072 0.000012
4 6 0 -2.905402 -3.677334 0.000170
5 6 0 -3.739827 -4.800538 0.000454
6 6 0 -4.966098 -0.000067 0.000128
7 6 0 -3.524126 0.000026 -0.000118
8 6 0 -2.825483 -1.217207 -0.000128
9 6 0 -5.001227 2.332683 -0.000874
10 6 0 -3.565385 2.421139 -0.000414
11 6 0 -2.825493 1.217169 -0.000295
12 6 0 -5.137329 4.622830 -0.000148
13 6 0 -3.740037 4.800461 -0.000341
14 6 0 -2.905453 3.677306 -0.000182
15 6 0 -1.438434 3.708428 -0.000001
16 6 0 -0.714355 2.484934 -0.000103
17 6 0 -1.409791 1.230990 -0.000211
18 6 0 -0.714286 -2.485104 -0.000067
19 6 0 -1.438380 -3.708558 0.000120
20 6 0 -0.693043 -4.904870 0.000257
21 6 0 0.693192 -4.904796 0.000229
22 6 0 1.438470 -3.708431 0.000038
23 6 0 0.714358 -2.485025 -0.000089
24 6 0 1.409800 -1.230946 -0.000146
25 6 0 0.714301 2.484994 0.000016
26 6 0 1.409769 1.231094 -0.000072
27 6 0 -0.693187 4.904768 0.000259
28 6 0 0.693041 4.904827 0.000322
29 6 0 1.438357 3.708532 0.000196
30 6 0 2.905363 3.677364 0.000217
31 6 0 3.565298 2.421077 -0.000051
32 6 0 2.825460 1.217251 -0.000122
33 6 0 3.565401 -2.421103 -0.000328
34 6 0 2.905487 -3.677238 -0.000103
35 6 0 3.740031 -4.800423 -0.000232
36 6 0 5.137341 -4.622824 -0.000108
37 6 0 5.001231 -2.332675 -0.000818
38 6 0 4.966088 0.000066 0.000148
39 6 0 5.001160 2.332823 -0.000020
40 6 0 3.739813 4.800551 0.000608
41 6 0 5.137106 4.623115 0.000643
42 6 0 -1.409766 -1.231065 -0.000131
43 6 0 -0.712760 -0.000094 -0.000194
44 6 0 0.712761 -0.000030 -0.000118
45 6 0 2.825524 -1.217105 -0.000234
46 6 0 3.524127 -0.000020 -0.000105
47 1 0 -5.775848 -5.505524 0.001233
48 1 0 -3.341919 -5.809528 0.000748
49 1 0 -5.776037 5.505257 -0.000668
50 1 0 -3.342479 5.809586 -0.000572
51 1 0 -1.207835 -5.859924 0.000360
52 1 0 1.208094 -5.859786 0.000380
53 1 0 -1.208167 5.859710 0.000506
54 1 0 1.207914 5.859834 0.000554
55 1 0 3.342388 -5.809507 -0.000412
56 1 0 5.776046 -5.505252 -0.000522
57 1 0 3.341964 5.809570 0.001008
58 1 0 5.775811 5.505544 0.001160
59 7 0 -5.767661 -3.457337 0.000582
60 7 0 -5.671752 -1.154050 0.000263
61 7 0 -5.671792 1.153951 -0.000309
62 7 0 -5.767834 3.457177 -0.000053
63 7 0 5.767647 3.457347 0.000408
64 7 0 5.671758 1.154055 0.000113
65 7 0 5.671796 -1.153943 -0.000370
66 7 0 5.767848 -3.457171 -0.000091
------
Rotational constants (GHZ): 0.0752102 0.0530174 0.0310967
[4,7]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 7.293963 4.613333 0.000030
2 6 0 7.159797 2.321325 -0.000072
3 6 0 5.719615 2.410710 -0.000012
4 6 0 5.063069 3.669844 0.000000
5 6 0 5.892333 4.791058 0.000005
6 6 0 7.121828 -0.000020 0.000078
7 6 0 5.678201 -0.000001 0.000011
8 6 0 4.976555 1.215055 0.000006
9 6 0 7.159790 -2.321353 0.000118
10 6 0 5.719607 -2.410701 0.000042
11 6 0 4.976552 -1.215065 0.000011
12 6 0 7.293980 -4.613322 0.000317
13 6 0 5.892350 -4.791056 0.000314
14 6 0 5.063073 -3.669856 0.000107
15 6 0 3.597781 -3.697742 0.000002
16 6 0 2.862626 -2.474945 0.000004
17 6 0 3.551342 -1.226959 0.000020
18 6 0 2.843295 -0.000011 0.000018
19 6 0 3.551346 1.226952 0.000001
20 6 0 2.862633 2.474922 -0.000020
21 6 0 3.597782 3.697723 -0.000029
22 6 0 2.868852 4.896074 -0.000045
23 6 0 1.484562 4.904685 -0.000074
24 6 0 0.729002 3.716710 -0.000121
25 6 0 1.431257 2.480110 -0.000091
26 6 0 0.712143 1.237548 -0.000081
27 6 0 1.410840 0.000003 -0.000043
28 6 0 1.431251 -2.480102 -0.000054
29 6 0 0.712144 -1.237515 -0.000062
30 6 0 2.868827 -4.896085 -0.000141
31 6 0 1.484530 -4.904667 -0.000184
32 6 0 0.728987 -3.716685 -0.000103
33 6 0 -0.728998 -3.716690 -0.000049
34 6 0 -1.431257 -2.480107 -0.000087
35 6 0 -0.712148 -1.237521 -0.000064
36 6 0 -1.410840 0.000000 -0.000098
37 6 0 -0.712143 1.237542 -0.000083
38 6 0 -1.431251 2.480107 -0.000126
39 6 0 -0.728989 3.716703 -0.000185
40 6 0 -1.484544 4.904681 -0.000341
41 6 0 -2.868832 4.896084 -0.000304
42 6 0 -3.597777 3.697736 -0.000111
43 6 0 -2.862630 2.474935 -0.000101
44 6 0 -3.551343 1.226964 -0.000089
45 6 0 -2.843296 -0.000001 -0.000091
46 6 0 -2.862632 -2.474933 -0.000104
47 6 0 -3.551346 -1.226946 -0.000115
48 6 0 -1.484545 -4.904671 0.000041
49 6 0 -2.868843 -4.896076 0.000041
50 6 0 -3.597783 -3.697725 -0.000073
51 6 0 -5.063072 3.669862 0.000093
52 6 0 -5.719610 2.410700 0.000071
53 6 0 -4.976552 1.215072 -0.000032
54 6 0 -4.976557 -1.215047 -0.000073
55 6 0 -5.678202 -0.000005 -0.000055
56 6 0 -5.719616 -2.410711 -0.000081
57 6 0 -5.063071 -3.669839 -0.000061
58 6 0 -5.892352 4.791054 0.000384
59 6 0 -7.293985 4.613312 0.000543
60 6 0 -7.159797 2.321340 0.000293
61 6 0 -7.121833 0.000004 -0.000068
62 6 0 -7.159792 -2.321341 -0.000144
63 6 0 -5.892326 -4.791064 -0.000044
64 6 0 -7.293953 -4.613347 0.000026
65 1 0 7.929179 5.498969 -0.000028
66 1 0 5.496212 5.800584 0.000005
67 1 0 7.929223 -5.498932 0.000417
68 1 0 5.496210 -5.800575 0.000495
69 1 0 3.390760 5.846996 -0.000046
70 1 0 0.984944 5.866157 -0.000019
71 1 0 3.390692 -5.847029 -0.000257
72 1 0 0.984887 -5.866128 -0.000311
73 1 0 -0.984918 5.866150 -0.000534
74 1 0 -3.390717 5.847017 -0.000439
75 1 0 -0.984909 -5.866136 0.000139
76 1 0 -3.390731 -5.847009 0.000156
77 1 0 -5.496234 5.800582 0.000494
78 1 0 -7.929224 5.498927 0.000730
79 1 0 -5.496181 -5.800580 -0.000075
80 1 0 -7.929174 -5.498978 -0.000063
81 7 0 7.925530 3.453983 -0.000020
82 7 0 7.826248 1.153116 0.000028
83 7 0 7.826243 -1.153126 0.000088
84 7 0 7.925520 -3.453978 0.000205
85 7 0 -7.925521 -3.453992 -0.000035
86 7 0 -7.826250 -1.153125 -0.000048
87 7 0 -7.826246 1.153118 0.000193
88 7 0 -7.925527 3.453969 0.000465
------
Rotational constants (GHZ): 0.0560609 0.0224146 0.0160124
[4,7]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -7.287646 4.618048 0.000053
2 6 0 -7.149691 2.327747 -0.000121
3 6 0 -5.713421 2.414539 -0.000040
4 6 0 -5.057097 3.670272 -0.000018
5 6 0 -5.890680 4.794767 0.000002
6 6 0 -7.111478 0.000000 0.000074
7 6 0 -5.669328 0.000000 0.000013
8 6 0 -4.967957 1.214402 -0.000015
9 6 0 -7.149691 -2.327747 0.000008
10 6 0 -5.713422 -2.414539 0.000020
11 6 0 -4.967957 -1.214401 0.000009
12 6 0 -7.287645 -4.618048 0.000032
13 6 0 -5.890680 -4.794767 0.000031
14 6 0 -5.057097 -3.670271 0.000026
15 6 0 -3.594430 -3.699701 0.000026
16 6 0 -2.859580 -2.480343 0.000007
17 6 0 -3.549018 -1.227089 0.000001
18 6 0 -2.840544 0.000000 -0.000009
19 6 0 -3.549018 1.227089 -0.000012
20 6 0 -2.859579 2.480344 -0.000018
21 6 0 -3.594429 3.699702 -0.000025
22 6 0 -2.865024 4.902998 -0.000029
23 6 0 -1.484484 4.911257 -0.000020
24 6 0 -0.728090 3.718910 -0.000006
25 6 0 -1.429939 2.484957 -0.000012
26 6 0 -0.710093 1.237812 -0.000012
27 6 0 -1.408488 -0.000001 -0.000014
28 6 0 -1.429940 -2.484958 -0.000005
29 6 0 -0.710093 -1.237815 -0.000015
30 6 0 -2.865027 -4.902997 0.000050
31 6 0 -1.484486 -4.911259 0.000041
32 6 0 -0.728091 -3.718912 0.000002
33 6 0 0.728091 -3.718912 -0.000022
34 6 0 1.429940 -2.484958 -0.000025
35 6 0 0.710093 -1.237814 -0.000021
36 6 0 1.408488 0.000000 -0.000016
37 6 0 0.710093 1.237812 -0.000013
38 6 0 1.429939 2.484957 0.000003
39 6 0 0.728091 3.718910 0.000016
40 6 0 1.484484 4.911257 0.000057
41 6 0 2.865025 4.902997 0.000070
42 6 0 3.594429 3.699701 0.000041
43 6 0 2.859579 2.480343 0.000012
44 6 0 3.549018 1.227089 -0.000003
45 6 0 2.840544 0.000000 -0.000022
46 6 0 2.859580 -2.480344 -0.000037
47 6 0 3.549018 -1.227090 -0.000028
48 6 0 1.484486 -4.911258 -0.000038
49 6 0 2.865027 -4.902998 -0.000046
50 6 0 3.594430 -3.699702 -0.000042
51 6 0 5.057096 3.670271 0.000044
52 6 0 5.713421 2.414539 0.000050
53 6 0 4.967957 1.214401 0.000003
54 6 0 4.967957 -1.214402 -0.000040
55 6 0 5.669328 0.000000 -0.000038
56 6 0 5.713421 -2.414538 -0.000059
57 6 0 5.057098 -3.670272 -0.000029
58 6 0 5.890679 4.794767 0.000048
59 6 0 7.287644 4.618049 0.000026
60 6 0 7.149690 2.327748 0.000129
61 6 0 7.111478 0.000001 -0.000092
62 6 0 7.149692 -2.327747 -0.000111
63 6 0 5.890681 -4.794766 0.000001
64 6 0 7.287647 -4.618047 0.000062
65 1 0 -7.925957 5.500995 0.000029
66 1 0 -5.493206 5.803769 0.000007
67 1 0 -7.925957 -5.500995 0.000040
68 1 0 -5.493207 -5.803769 0.000035
69 1 0 -3.388609 5.852978 -0.000041
70 1 0 -0.982895 5.871612 -0.000029
71 1 0 -3.388614 -5.852976 0.000083
72 1 0 -0.982900 -5.871614 0.000072
73 1 0 0.982896 5.871612 0.000093
74 1 0 3.388611 5.852977 0.000109
75 1 0 0.982899 -5.871614 -0.000050
76 1 0 3.388613 -5.852977 -0.000057
77 1 0 5.493205 5.803769 0.000041
78 1 0 7.925955 5.500996 0.000032
79 1 0 5.493208 -5.803769 0.000004
80 1 0 7.925959 -5.500993 0.000019
81 7 0 -7.917477 3.452768 -0.000008
82 7 0 -7.819707 1.151867 -0.000015
83 7 0 -7.819707 -1.151865 0.000034
84 7 0 -7.917477 -3.452767 0.000025
85 7 0 7.917477 -3.452766 -0.000008
86 7 0 7.819707 -1.151866 -0.000075
87 7 0 7.819707 1.151867 0.000019
88 7 0 7.917476 3.452769 0.000055
------
Rotational constants (GHZ): 0.0559574 0.0224611 0.0160277
[4,7]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -7.287556 -4.618101 -0.000102
2 6 0 -7.149758 -2.328050 -0.000124
3 6 0 -5.713479 -2.414547 -0.000042
4 6 0 -5.057371 -3.670058 -0.000048
5 6 0 -5.890957 -4.794646 -0.000108
6 6 0 -7.111834 0.000010 0.000049
7 6 0 -5.669143 0.000004 0.000013
8 6 0 -4.967940 -1.214194 0.000002
9 6 0 -7.149758 2.328065 0.000114
10 6 0 -5.713471 2.414545 0.000054
11 6 0 -4.967939 1.214205 0.000022
12 6 0 -7.287568 4.618090 0.000281
13 6 0 -5.890973 4.794644 0.000281
14 6 0 -5.057377 3.670064 0.000112
15 6 0 -3.594407 3.699597 0.000028
16 6 0 -2.859659 2.480420 0.000024
17 6 0 -3.549099 1.226924 0.000033
18 6 0 -2.840815 0.000003 0.000031
19 6 0 -3.549101 -1.226925 0.000009
20 6 0 -2.859663 -2.480410 -0.000009
21 6 0 -3.594407 -3.699586 -0.000021
22 6 0 -2.865209 -4.902813 0.000015
23 6 0 -1.484586 -4.911087 0.000009
24 6 0 -0.728329 -3.718887 -0.000046
25 6 0 -1.430012 -2.485022 -0.000044
26 6 0 -0.710119 -1.237693 -0.000039
27 6 0 -1.408276 -0.000004 -0.000015
28 6 0 -1.430009 2.485012 -0.000028
29 6 0 -0.710122 1.237664 -0.000033
30 6 0 -2.865190 4.902818 -0.000076
31 6 0 -1.484564 4.911070 -0.000116
32 6 0 -0.728322 3.718866 -0.000064
33 6 0 0.728326 3.718871 -0.000039
34 6 0 1.430011 2.485017 -0.000060
35 6 0 0.710124 1.237668 -0.000034
36 6 0 1.408276 -0.000001 -0.000061
37 6 0 0.710121 -1.237688 -0.000043
38 6 0 1.430010 -2.485019 -0.000069
39 6 0 0.728324 -3.718881 -0.000093
40 6 0 1.484578 -4.911083 -0.000191
41 6 0 2.865199 -4.902818 -0.000176
42 6 0 3.594409 -3.699594 -0.000060
43 6 0 2.859664 -2.480418 -0.000060
44 6 0 3.549102 -1.226933 -0.000057
45 6 0 2.840816 0.000001 -0.000059
46 6 0 2.859662 2.480416 -0.000082
47 6 0 3.549102 1.226917 -0.000083
48 6 0 1.484570 4.911075 0.000003
49 6 0 2.865196 4.902814 -0.000002
50 6 0 3.594404 3.699587 -0.000076
51 6 0 5.057377 -3.670067 0.000079
52 6 0 5.713476 -2.414541 0.000069
53 6 0 4.967939 -1.214208 -0.000014
54 6 0 4.967942 1.214189 -0.000053
55 6 0 5.669144 0.000003 -0.000026
56 6 0 5.713479 2.414552 -0.000080
57 6 0 5.057370 3.670058 -0.000079
58 6 0 5.890975 -4.794641 0.000279
59 6 0 7.287572 -4.618083 0.000387
60 6 0 7.149763 -2.328055 0.000237
61 6 0 7.111838 0.000003 -0.000021
62 6 0 7.149753 2.328066 -0.000148
63 6 0 5.890949 4.794655 -0.000097
64 6 0 7.287545 4.618117 -0.000057
65 1 0 -7.926309 -5.500671 -0.000188
66 1 0 -5.493176 -5.803520 -0.000169
67 1 0 -7.926343 5.500640 0.000365
68 1 0 -5.493178 5.803512 0.000435
69 1 0 -3.388793 -5.852787 0.000052
70 1 0 -0.983104 -5.871475 0.000078
71 1 0 -3.388740 5.852809 -0.000162
72 1 0 -0.983062 5.871449 -0.000201
73 1 0 0.983091 -5.871468 -0.000315
74 1 0 3.388767 -5.852802 -0.000266
75 1 0 0.983072 5.871456 0.000050
76 1 0 3.388763 5.852797 0.000072
77 1 0 5.493194 -5.803515 0.000348
78 1 0 7.926342 -5.500638 0.000519
79 1 0 5.493149 5.803521 -0.000145
80 1 0 7.926302 5.500683 -0.000137
81 7 0 -7.917403 -3.452390 -0.000115
82 7 0 -7.819919 -1.151622 -0.000017
83 7 0 -7.819917 1.151637 0.000064
84 7 0 -7.917397 3.452385 0.000187
85 7 0 7.917393 3.452401 -0.000082
86 7 0 7.819922 1.151631 -0.000046
87 7 0 7.819919 -1.151629 0.000142
88 7 0 7.917403 -3.452378 0.000336
------
Rotational constants (GHZ): 0.0559606 0.0224604 0.0160276
[5,3]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -5.797687 2.977460 0.000340
2 6 0 -3.501457 2.879412 0.000213
3 6 0 -3.595357 1.432527 0.000030
4 6 0 -4.853303 0.743650 0.000086
5 6 0 -5.968526 1.558911 0.000253
6 6 0 -1.169284 2.869656 -0.000006
7 6 0 -1.195411 1.426179 -0.000156
8 6 0 -2.403682 0.718268 -0.000099
9 6 0 1.195479 1.426160 -0.000252
10 6 0 -0.000049 0.714494 -0.000234
11 6 0 3.501464 2.879354 0.000021
12 6 0 5.797529 2.977576 -0.000096
13 6 0 5.968518 1.558961 0.000033
14 6 0 4.853306 0.743578 0.000006
15 6 0 4.853366 -0.743571 0.000110
16 6 0 3.595438 -1.432589 0.000108
17 6 0 2.403643 -0.718296 -0.000033
18 6 0 1.195464 -1.426203 -0.000138
19 6 0 -0.000054 -0.714520 -0.000224
20 6 0 -1.195429 -1.426194 -0.000149
21 6 0 -2.403689 -0.718273 -0.000126
22 6 0 -3.595373 -1.432524 -0.000065
23 6 0 -4.853310 -0.743631 0.000023
24 6 0 -5.797726 -2.977431 -0.000021
25 6 0 -3.501494 -2.879403 -0.000170
26 6 0 -1.169331 -2.869668 -0.000012
27 6 0 1.169279 -2.869649 -0.000089
28 6 0 3.501465 -2.879393 0.000249
29 6 0 5.968646 -1.558863 0.000243
30 6 0 5.797744 -2.977513 0.000305
31 6 0 3.595415 1.432541 -0.000034
32 6 0 2.403636 0.718236 -0.000093
33 6 0 1.169327 2.869615 -0.000435
34 6 0 -5.968546 -1.558883 0.000022
35 1 0 -6.693898 3.597456 0.000417
36 1 0 -6.976891 1.157197 0.000264
37 1 0 6.693803 3.597477 0.000030
38 1 0 6.977013 1.157584 0.000296
39 1 0 -6.693940 -3.597422 -0.000083
40 1 0 6.977114 -1.157415 0.000171
41 1 0 6.694138 -3.597280 0.000402
42 1 0 -6.976902 -1.157149 0.000104
43 7 0 -4.654823 3.626472 0.000330
44 7 0 -2.341301 3.558418 0.000171
45 7 0 -0.000003 3.558606 -0.000179
46 7 0 2.341316 3.558404 -0.000058
47 7 0 4.654821 3.626552 -0.000118
48 7 0 4.654889 -3.626546 0.000223
49 7 0 2.341279 -3.558449 0.000114
50 7 0 -0.000043 -3.558629 -0.000100
51 7 0 -2.341338 -3.558418 -0.000117
52 7 0 -4.654866 -3.626454 -0.000159
------
Rotational constants (GHZ): 0.1463487 0.0633935 0.0442331
[5,3]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -5.808878 2.970167 0.000023
2 6 0 -3.515014 2.869706 0.000029
3 6 0 -3.604966 1.429975 -0.000005
4 6 0 -4.855228 0.741867 0.000013
5 6 0 -5.978174 1.560856 0.000023
6 6 0 -1.176339 2.862229 -0.000180
7 6 0 -1.199482 1.420558 -0.000047
8 6 0 -2.402332 0.713328 -0.000022
9 6 0 1.199482 1.420558 0.000057
10 6 0 0.000000 0.708012 -0.000012
11 6 0 3.515014 2.869706 -0.000366
12 6 0 5.808877 2.970167 0.000166
13 6 0 5.978174 1.560857 0.000040
14 6 0 4.855227 0.741866 -0.000022
15 6 0 4.855228 -0.741865 -0.000024
16 6 0 3.604967 -1.429975 -0.000054
17 6 0 2.402332 -0.713329 -0.000026
18 6 0 1.199482 -1.420559 0.000011
19 6 0 0.000000 -0.708013 -0.000025
20 6 0 -1.199482 -1.420558 -0.000049
21 6 0 -2.402332 -0.713329 -0.000010
22 6 0 -3.604966 -1.429975 0.000037
23 6 0 -4.855228 -0.741867 0.000011
24 6 0 -5.808878 -2.970167 -0.000050
25 6 0 -3.515015 -2.869706 0.000182
26 6 0 -1.176340 -2.862229 -0.000182
27 6 0 1.176339 -2.862229 0.000165
28 6 0 3.515015 -2.869706 -0.000166
29 6 0 5.978175 -1.560856 0.000018
30 6 0 5.808879 -2.970167 0.000081
31 6 0 3.604967 1.429975 -0.000095
32 6 0 2.402331 0.713328 -0.000028
33 6 0 1.176339 2.862229 0.000362
34 6 0 -5.978174 -1.560856 0.000003
35 1 0 -6.700738 3.595547 0.000018
36 1 0 -6.984967 1.155369 0.000028
37 1 0 6.700737 3.595546 0.000138
38 1 0 6.984968 1.155372 0.000078
39 1 0 -6.700738 -3.595547 -0.000019
40 1 0 6.984969 -1.155371 0.000041
41 1 0 6.700740 -3.595544 0.000073
42 1 0 -6.984967 -1.155368 0.000000
43 7 0 -4.656739 3.617838 0.000020
44 7 0 -2.340481 3.552777 -0.000052
45 7 0 0.000000 3.556257 0.000085
46 7 0 2.340480 3.552778 0.000009
47 7 0 4.656738 3.617839 -0.000020
48 7 0 4.656740 -3.617839 -0.000009
49 7 0 2.340481 -3.552777 0.000002
50 7 0 0.000000 -3.556257 -0.000003
51 7 0 -2.340481 -3.552778 0.000004
52 7 0 -4.656740 -3.617838 0.000033
------
Rotational constants (GHZ): 0.1469713 0.0632108 0.0442006
[5,3]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -5.813295 2.966875 0.000419
2 6 0 -3.520819 2.866012 0.000177
3 6 0 -3.609001 1.429291 0.000015
4 6 0 -4.855791 0.741929 0.000076
5 6 0 -5.981661 1.561315 0.000294
6 6 0 -1.179934 2.860282 0.000054
7 6 0 -1.201567 1.417760 -0.000133
8 6 0 -2.401011 0.711791 -0.000096
9 6 0 1.201753 1.417774 -0.000174
10 6 0 -0.000056 0.705158 -0.000206
11 6 0 3.520767 2.866005 -0.000058
12 6 0 5.812973 2.967104 -0.000155
13 6 0 5.981562 1.561369 -0.000088
14 6 0 4.855842 0.741920 0.000000
15 6 0 4.855897 -0.741917 0.000128
16 6 0 3.609092 -1.429411 0.000055
17 6 0 2.401015 -0.711904 -0.000062
18 6 0 1.201743 -1.417835 -0.000185
19 6 0 -0.000062 -0.705202 -0.000226
20 6 0 -1.201584 -1.417788 -0.000134
21 6 0 -2.401020 -0.711804 -0.000125
22 6 0 -3.609019 -1.429286 -0.000106
23 6 0 -4.855800 -0.741905 -0.000023
24 6 0 -5.813328 -2.966837 -0.000049
25 6 0 -3.520853 -2.866005 -0.000247
26 6 0 -1.179974 -2.860311 0.000032
27 6 0 1.180079 -2.860262 -0.000211
28 6 0 3.520778 -2.866044 0.000234
29 6 0 5.981716 -1.561240 0.000364
30 6 0 5.813237 -2.967007 0.000395
31 6 0 3.609056 1.429360 -0.000021
32 6 0 2.401007 0.711827 -0.000078
33 6 0 1.180114 2.860211 -0.000269
34 6 0 -5.981682 -1.561275 -0.000033
35 1 0 -6.703426 3.594343 0.000516
36 1 0 -6.987620 1.153926 0.000361
37 1 0 6.703190 3.594452 -0.000166
38 1 0 6.987676 1.154379 -0.000055
39 1 0 -6.703464 -3.594296 -0.000115
40 1 0 6.987791 -1.154152 0.000464
41 1 0 6.703599 -3.594195 0.000547
42 1 0 -6.987634 -1.153869 0.000009
43 7 0 -4.657329 3.614183 0.000330
44 7 0 -2.339199 3.550445 0.000155
45 7 0 -0.000049 3.555989 -0.000122
46 7 0 2.339212 3.550389 -0.000117
47 7 0 4.657319 3.614354 -0.000154
48 7 0 4.657411 -3.614321 0.000282
49 7 0 2.339184 -3.550438 0.000103
50 7 0 -0.000093 -3.556027 -0.000107
51 7 0 -2.339246 -3.550453 -0.000039
52 7 0 -4.657372 -3.614161 -0.000183
------
Rotational constants (GHZ): 0.1472087 0.0631419 0.0441883
Peri-bay nitrogen substituted nanoribbon
[3,5]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -4.967651 1.153539 0.000074
2 6 0 -3.536905 1.201944 0.000006
3 6 0 -2.879156 2.466875 -0.000141
4 6 0 -4.940569 3.439720 -0.000220
5 6 0 -4.967651 -1.153539 0.000258
6 6 0 -3.536905 -1.201944 0.000229
7 6 0 -2.822461 0.000000 0.000093
8 6 0 -4.940569 -3.439720 0.000549
9 6 0 -2.879156 -2.466875 0.000332
10 6 0 -1.406355 -2.477067 0.000281
11 6 0 -0.713852 -1.232766 0.000139
12 6 0 -1.399655 0.000000 0.000046
13 6 0 -1.406355 2.477067 -0.000189
14 6 0 -0.713852 1.232766 -0.000094
15 6 0 0.705228 -1.233098 0.000089
16 6 0 -0.621209 -3.632803 0.000359
17 6 0 1.389839 -2.490637 0.000183
18 6 0 1.391716 0.000000 -0.000048
19 6 0 0.705228 1.233098 -0.000139
20 6 0 -0.621209 3.632803 -0.000320
21 6 0 1.389839 2.490637 -0.000277
22 6 0 2.818671 0.000000 -0.000095
23 6 0 3.530358 1.202032 -0.000231
24 6 0 2.877366 2.472211 -0.000326
25 6 0 2.877366 -2.472211 0.000133
26 6 0 3.530358 -1.202033 -0.000005
27 6 0 4.943986 -3.435869 0.000104
28 6 0 4.960781 -1.152976 -0.000046
29 6 0 4.960781 1.152976 -0.000282
30 6 0 4.943986 3.435869 -0.000432
31 1 0 -5.498629 4.373834 -0.000227
32 1 0 -5.498629 -4.373834 0.000594
33 1 0 -1.106925 -4.604788 0.000465
34 1 0 -1.106925 4.604788 -0.000391
35 1 0 5.502103 -4.369655 0.000251
36 1 0 5.502103 4.369655 -0.000602
37 7 0 5.658459 -2.329068 0.000012
38 7 0 5.655965 0.000000 -0.000188
39 7 0 5.658459 2.329068 -0.000383
40 7 0 -5.658457 2.333606 -0.000053
41 7 0 -5.663067 0.000000 0.000189
42 7 0 -5.658457 -2.333606 0.000431
43 7 0 -3.583865 -3.590895 0.000473
44 7 0 0.729085 -3.645522 0.000315
45 7 0 3.585110 -3.588323 0.000207
46 7 0 3.585110 3.588323 -0.000444
47 7 0 0.729085 3.645522 -0.000364
48 7 0 -3.583865 3.590895 -0.000235
------
Rotational constants (GHZ): 0.1580692 0.0695470 0.0482973
[3,5]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -4.967651 1.153539 0.000074
2 6 0 -3.536905 1.201944 0.000006
3 6 0 -2.879156 2.466875 -0.000141
4 6 0 -4.940569 3.439720 -0.000220
5 6 0 -4.967651 -1.153539 0.000258
6 6 0 -3.536905 -1.201944 0.000229
7 6 0 -2.822461 0.000000 0.000093
8 6 0 -4.940569 -3.439720 0.000549
9 6 0 -2.879156 -2.466875 0.000332
10 6 0 -1.406355 -2.477067 0.000281
11 6 0 -0.713852 -1.232766 0.000139
12 6 0 -1.399655 0.000000 0.000046
13 6 0 -1.406355 2.477067 -0.000189
14 6 0 -0.713852 1.232766 -0.000094
15 6 0 0.705228 -1.233098 0.000089
16 6 0 -0.621209 -3.632803 0.000359
17 6 0 1.389839 -2.490637 0.000183
18 6 0 1.391716 0.000000 -0.000048
19 6 0 0.705228 1.233098 -0.000139
20 6 0 -0.621209 3.632803 -0.000320
21 6 0 1.389839 2.490637 -0.000277
22 6 0 2.818671 0.000000 -0.000095
23 6 0 3.530358 1.202032 -0.000231
24 6 0 2.877366 2.472211 -0.000326
25 6 0 2.877366 -2.472211 0.000133
26 6 0 3.530358 -1.202033 -0.000005
27 6 0 4.943986 -3.435869 0.000104
28 6 0 4.960781 -1.152976 -0.000046
29 6 0 4.960781 1.152976 -0.000282
30 6 0 4.943986 3.435869 -0.000432
31 1 0 -5.498629 4.373834 -0.000227
32 1 0 -5.498629 -4.373834 0.000594
33 1 0 -1.106925 -4.604788 0.000465
34 1 0 -1.106925 4.604788 -0.000391
35 1 0 5.502103 -4.369655 0.000251
36 1 0 5.502103 4.369655 -0.000602
37 7 0 5.658459 -2.329068 0.000012
38 7 0 5.655965 0.000000 -0.000188
39 7 0 5.658459 2.329068 -0.000383
40 7 0 -5.658457 2.333606 -0.000053
41 7 0 -5.663067 0.000000 0.000189
42 7 0 -5.658457 -2.333606 0.000431
43 7 0 -3.583865 -3.590895 0.000473
44 7 0 0.729085 -3.645522 0.000315
45 7 0 3.585110 -3.588323 0.000207
46 7 0 3.585110 3.588323 -0.000444
47 7 0 0.729085 3.645522 -0.000364
48 7 0 -3.583865 3.590895 -0.000235
------
Rotational constants (GHZ): 0.1580692 0.0695470 0.0482973
[3,5]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -4.944240 1.163285 0.000058
2 6 0 -3.518001 1.209240 0.000000
3 6 0 -2.861444 2.465048 -0.000147
4 6 0 -4.924032 3.448699 -0.000238
5 6 0 -4.944240 -1.163285 0.000272
6 6 0 -3.518001 -1.209240 0.000234
7 6 0 -2.799716 0.000000 0.000093
8 6 0 -4.924032 -3.448699 0.000566
9 6 0 -2.861444 -2.465048 0.000337
10 6 0 -1.402472 -2.479401 0.000284
11 6 0 -0.710232 -1.249862 0.000142
12 6 0 -1.400206 0.000000 0.000046
13 6 0 -1.402472 2.479401 -0.000192
14 6 0 -0.710232 1.249862 -0.000098
15 6 0 0.706820 -1.250303 0.000090
16 6 0 -0.605884 -3.658575 0.000364
17 6 0 1.390112 -2.491813 0.000183
18 6 0 1.394979 0.000000 -0.000048
19 6 0 0.706820 1.250303 -0.000139
20 6 0 -0.605884 3.658575 -0.000325
21 6 0 1.390112 2.491813 -0.000276
22 6 0 2.794302 0.000000 -0.000094
23 6 0 3.509257 1.211985 -0.000228
24 6 0 2.859052 2.472521 -0.000319
25 6 0 2.859052 -2.472521 0.000128
26 6 0 3.509257 -1.211985 -0.000006
27 6 0 4.922418 -3.446986 0.000084
28 6 0 4.937565 -1.163130 -0.000054
29 6 0 4.937565 1.163130 -0.000272
30 6 0 4.922418 3.446986 -0.000412
31 1 0 -5.490595 4.377213 -0.000235
32 1 0 -5.490595 -4.377213 0.000602
33 1 0 -1.103956 -4.625068 0.000474
34 1 0 -1.103956 4.625068 -0.000399
35 1 0 5.492244 -4.373754 0.000241
36 1 0 5.492244 4.373754 -0.000587
37 7 0 5.639099 -2.326366 0.000001
38 7 0 5.635851 0.000000 -0.000190
39 7 0 5.639099 2.326366 -0.000368
40 7 0 -5.642259 2.329745 -0.000066
41 7 0 -5.644535 0.000000 0.000189
42 7 0 -5.642259 -2.329745 0.000443
43 7 0 -3.579858 -3.598440 0.000488
44 7 0 0.718534 -3.671123 0.000318
45 7 0 3.580357 -3.602002 0.000190
46 7 0 3.580357 3.602002 -0.000429
47 7 0 0.718534 3.671123 -0.000366
48 7 0 -3.579858 3.598440 -0.000250
------
Rotational constants (GHZ): 0.1570186 0.0700833 0.0484557
[3,7]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 7.056376 3.440223 -0.000094
2 6 0 7.085277 1.153995 0.000094
3 6 0 5.654797 1.201703 0.000056
4 6 0 4.996665 2.463557 -0.000062
5 6 0 7.085277 -1.153996 0.000297
6 6 0 5.654797 -1.201703 0.000250
7 6 0 4.937905 0.000000 0.000135
8 6 0 7.056376 -3.440223 0.000423
9 6 0 4.996665 -2.463556 0.000329
10 6 0 3.527513 -2.473034 0.000282
11 6 0 2.829863 -1.233731 0.000167
12 6 0 3.518273 0.000000 0.000090
13 6 0 2.829863 1.233731 -0.000023
14 6 0 3.527513 2.473035 -0.000104
15 6 0 2.746786 3.637113 -0.000220
16 6 0 0.736571 2.494600 -0.000174
17 6 0 1.409532 1.235697 -0.000059
18 6 0 1.409532 -1.235698 0.000127
19 6 0 0.710427 0.000000 0.000016
20 6 0 2.746786 -3.637113 0.000348
21 6 0 0.736572 -2.494600 0.000204
22 6 0 -1.409532 -1.235697 0.000056
23 6 0 -0.710428 0.000000 -0.000022
24 6 0 -1.409532 1.235698 -0.000134
25 6 0 -0.736572 2.494600 -0.000212
26 6 0 -2.746786 3.637113 -0.000357
27 6 0 -3.527513 2.473034 -0.000283
28 6 0 -2.829863 1.233731 -0.000169
29 6 0 -3.518273 0.000000 -0.000092
30 6 0 -2.829863 -1.233731 0.000019
31 6 0 -2.746786 -3.637113 0.000198
32 6 0 -3.527513 -2.473035 0.000095
33 6 0 -4.996665 -2.463557 0.000060
34 6 0 -5.654797 -1.201703 -0.000051
35 6 0 -4.937905 0.000000 -0.000121
36 6 0 -5.654797 1.201703 -0.000230
37 6 0 -4.996665 2.463556 -0.000311
38 6 0 -7.056376 3.440223 -0.000474
39 6 0 -7.085277 1.153996 -0.000253
40 6 0 -7.085277 -1.153995 -0.000090
41 6 0 -7.056376 -3.440223 0.000077
42 6 0 -0.736571 -2.494600 0.000166
43 1 0 7.615235 4.373929 -0.000119
44 1 0 7.615234 -4.373929 0.000591
45 1 0 3.240908 4.605174 -0.000284
46 1 0 3.240909 -4.605173 0.000436
47 1 0 -3.240909 4.605173 -0.000441
48 1 0 -3.240908 -4.605174 0.000257
49 1 0 -7.615234 4.373929 -0.000463
50 1 0 -7.615235 -4.373929 0.000140
51 7 0 -7.775870 -2.333172 -0.000018
52 7 0 -7.781603 0.000000 -0.000187
53 7 0 -7.775869 2.333172 -0.000372
54 7 0 7.775870 2.333172 0.000024
55 7 0 7.781603 0.000000 0.000217
56 7 0 7.775869 -2.333172 0.000390
57 7 0 5.702018 -3.590669 0.000433
58 7 0 5.702018 3.590670 -0.000137
59 7 0 1.405715 -3.654439 0.000309
60 7 0 1.405714 3.654439 -0.000251
61 7 0 -5.702018 3.590669 -0.000418
62 7 0 -5.702018 -3.590670 0.000122
63 7 0 -1.405714 -3.654439 0.000232
64 7 0 -1.405715 3.654439 -0.000320
------
Rotational constants (GHZ): 0.1174216 0.0294114 0.0235201
[3,7]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -7.056064 -3.440336 -0.000093
2 6 0 -7.084731 -1.154092 0.000094
3 6 0 -5.654323 -1.201785 0.000056
4 6 0 -4.996250 -2.463606 -0.000062
5 6 0 -7.084731 1.154093 0.000295
6 6 0 -5.654323 1.201785 0.000249
7 6 0 -4.937429 0.000000 0.000135
8 6 0 -7.056064 3.440336 0.000427
9 6 0 -4.996250 2.463605 0.000328
10 6 0 -3.527219 2.473174 0.000282
11 6 0 -2.829583 1.233947 0.000167
12 6 0 -3.518018 0.000000 0.000090
13 6 0 -2.829583 -1.233947 -0.000023
14 6 0 -3.527219 -2.473175 -0.000104
15 6 0 -2.746515 -3.637513 -0.000220
16 6 0 -0.736460 -2.494770 -0.000174
17 6 0 -1.409324 -1.235913 -0.000059
18 6 0 -1.409324 1.235914 0.000127
19 6 0 -0.710228 0.000000 0.000016
20 6 0 -2.746515 3.637513 0.000348
21 6 0 -0.736461 2.494770 0.000204
22 6 0 1.409324 1.235913 0.000056
23 6 0 0.710229 0.000000 -0.000022
24 6 0 1.409324 -1.235914 -0.000134
25 6 0 0.736461 -2.494770 -0.000212
26 6 0 2.746515 -3.637513 -0.000357
27 6 0 3.527219 -2.473174 -0.000283
28 6 0 2.829583 -1.233947 -0.000169
29 6 0 3.518018 0.000000 -0.000092
30 6 0 2.829583 1.233947 0.000019
31 6 0 2.746515 3.637513 0.000198
32 6 0 3.527219 2.473175 0.000095
33 6 0 4.996250 2.463606 0.000060
34 6 0 5.654323 1.201785 -0.000051
35 6 0 4.937429 0.000000 -0.000121
36 6 0 5.654323 -1.201785 -0.000230
37 6 0 4.996250 -2.463605 -0.000311
38 6 0 7.056064 -3.440336 -0.000470
39 6 0 7.084731 -1.154093 -0.000254
40 6 0 7.084731 1.154092 -0.000090
41 6 0 7.056064 3.440336 0.000077
42 6 0 0.736460 2.494770 0.000166
43 1 0 -7.614971 -4.374009 -0.000122
44 1 0 -7.614970 4.374009 0.000586
45 1 0 -3.240649 -4.605565 -0.000284
46 1 0 -3.240650 4.605564 0.000436
47 1 0 3.240650 -4.605564 -0.000441
48 1 0 3.240649 4.605565 0.000257
49 1 0 7.614970 -4.374009 -0.000469
50 1 0 7.614971 4.374009 0.000139
51 7 0 7.775449 2.333150 -0.000019
52 7 0 7.781072 0.000000 -0.000188
53 7 0 7.775448 -2.333150 -0.000372
54 7 0 -7.775449 -2.333150 0.000024
55 7 0 -7.781072 0.000000 0.000216
56 7 0 -7.775448 2.333150 0.000390
57 7 0 -5.701764 3.590752 0.000433
58 7 0 -5.701764 -3.590753 -0.000137
59 7 0 -1.405665 3.654829 0.000309
60 7 0 -1.405664 -3.654829 -0.000251
61 7 0 5.701764 -3.590752 -0.000418
62 7 0 5.701764 3.590753 0.000122
63 7 0 1.405664 3.654829 0.000232
64 7 0 1.405665 -3.654829 -0.000320
------
Rotational constants (GHZ): 0.1174069 0.0294153 0.0235220
[3,7]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -7.038933 -3.445693 -0.000094
2 6 0 -7.062318 -1.160279 0.000094
3 6 0 -5.635138 -1.206100 0.000054
4 6 0 -4.977331 -2.462346 -0.000060
5 6 0 -7.062318 1.160280 0.000288
6 6 0 -5.635138 1.206100 0.000244
7 6 0 -4.916039 0.000000 0.000131
8 6 0 -7.038933 3.445693 0.000421
9 6 0 -4.977331 2.462346 0.000323
10 6 0 -3.517474 2.474896 0.000281
11 6 0 -2.819583 1.245107 0.000168
12 6 0 -3.510971 0.000000 0.000091
13 6 0 -2.819583 -1.245107 -0.000021
14 6 0 -3.517474 -2.474896 -0.000101
15 6 0 -2.730375 -3.655030 -0.000219
16 6 0 -0.728916 -2.496038 -0.000169
17 6 0 -1.400709 -1.247080 -0.000057
18 6 0 -1.400709 1.247081 0.000130
19 6 0 -0.699310 0.000000 0.000018
20 6 0 -2.730374 3.655030 0.000350
21 6 0 -0.728916 2.496037 0.000206
22 6 0 1.400709 1.247080 0.000058
23 6 0 0.699310 0.000000 -0.000019
24 6 0 1.400709 -1.247081 -0.000132
25 6 0 0.728916 -2.496037 -0.000207
26 6 0 2.730374 -3.655030 -0.000355
27 6 0 3.517474 -2.474896 -0.000282
28 6 0 2.819583 -1.245107 -0.000169
29 6 0 3.510971 0.000000 -0.000091
30 6 0 2.819583 1.245107 0.000021
31 6 0 2.730375 3.655030 0.000203
32 6 0 3.517474 2.474896 0.000097
33 6 0 4.977331 2.462346 0.000062
34 6 0 5.635138 1.206100 -0.000051
35 6 0 4.916039 0.000000 -0.000124
36 6 0 5.635138 -1.206100 -0.000234
37 6 0 4.977331 -2.462346 -0.000314
38 6 0 7.038933 -3.445693 -0.000479
39 6 0 7.062318 -1.160280 -0.000260
40 6 0 7.062318 1.160279 -0.000089
41 6 0 7.038933 3.445693 0.000079
42 6 0 0.728916 2.496038 0.000168
43 1 0 -7.602962 -4.375986 -0.000119
44 1 0 -7.602962 4.375986 0.000586
45 1 0 -3.232976 -4.619216 -0.000283
46 1 0 -3.232977 4.619215 0.000439
47 1 0 3.232977 -4.619215 -0.000437
48 1 0 3.232976 4.619216 0.000261
49 1 0 7.602962 -4.375986 -0.000470
50 1 0 7.602962 4.375986 0.000144
51 7 0 7.758280 2.330515 -0.000017
52 7 0 7.762087 0.000001 -0.000190
53 7 0 7.758280 -2.330514 -0.000376
54 7 0 -7.758280 -2.330515 0.000024
55 7 0 -7.762087 -0.000001 0.000213
56 7 0 -7.758280 2.330514 0.000385
57 7 0 -5.692321 3.594969 0.000426
58 7 0 -5.692321 -3.594969 -0.000135
59 7 0 -1.406705 3.672755 0.000311
60 7 0 -1.406705 -3.672755 -0.000247
61 7 0 5.692321 -3.594969 -0.000425
62 7 0 5.692321 3.594969 0.000126
63 7 0 1.406705 3.672755 0.000237
64 7 0 1.406705 -3.672755 -0.000318
------
Rotational constants (GHZ): 0.1168340 0.0295785 0.0236030
[3,9]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.859459 3.643783 0.000308
2 6 0 5.646316 2.474350 0.000354
3 6 0 4.952060 1.236983 0.000309
4 6 0 3.533057 1.238809 0.000222
5 6 0 2.855887 2.487649 0.000184
6 6 0 5.640311 0.000000 0.000348
7 6 0 4.952060 -1.236983 0.000304
8 6 0 3.533057 -1.238809 0.000218
9 6 0 2.829489 0.000000 0.000178
10 6 0 5.646316 -2.474350 0.000341
11 6 0 4.859459 -3.643783 0.000288
12 6 0 2.855887 -2.487649 0.000172
13 6 0 1.402115 -2.478747 0.000085
14 6 0 0.718828 -1.237481 0.000049
15 6 0 1.420794 0.000000 0.000091
16 6 0 0.718828 1.237481 0.000055
17 6 0 1.402115 2.478747 0.000098
18 6 0 0.609744 3.649743 0.000056
19 6 0 -1.383711 2.484906 -0.000066
20 6 0 -0.701454 1.237556 -0.000033
21 6 0 -0.701454 -1.237556 -0.000037
22 6 0 -1.406315 0.000000 -0.000077
23 6 0 0.609744 -3.649743 0.000037
24 6 0 -1.383711 -2.484906 -0.000080
25 6 0 -3.519261 -1.236283 -0.000210
26 6 0 -2.817597 0.000000 -0.000164
27 6 0 -3.519261 1.236283 -0.000207
28 6 0 -2.838135 2.478134 -0.000161
29 6 0 -3.633366 3.643673 -0.000210
30 6 0 -5.628484 2.486311 -0.000350
31 6 0 -4.939303 1.236507 -0.000301
32 6 0 -5.628654 0.000000 -0.000346
33 6 0 -4.939303 -1.236507 -0.000301
34 6 0 -3.633366 -3.643673 -0.000219
35 6 0 -5.628484 -2.486311 -0.000346
36 6 0 -7.108671 -2.468885 -0.000442
37 6 0 -7.762095 -1.203181 -0.000486
38 6 0 -7.048319 0.000000 -0.000440
39 6 0 -7.762095 1.203181 -0.000487
40 6 0 -7.108671 2.468885 -0.000446
41 6 0 -9.172899 3.437812 -0.000580
42 6 0 -9.192338 1.154571 -0.000581
43 6 0 -9.192338 -1.154572 -0.000579
44 6 0 -9.172899 -3.437812 -0.000578
45 6 0 -2.838135 -2.478134 -0.000170
46 1 0 5.358010 4.609744 0.000341
47 1 0 5.358010 -4.609744 0.000312
48 1 0 1.107627 4.615615 0.000077
49 1 0 1.107627 -4.615615 0.000065
50 1 0 -3.141955 4.612727 -0.000179
51 1 0 -3.141955 -4.612727 -0.000190
52 1 0 -9.733339 4.370321 -0.000619
53 1 0 -9.733339 -4.370321 -0.000613
54 6 0 7.111121 2.465489 0.000442
55 6 0 7.769036 1.205299 0.000479
56 6 0 7.052107 0.000000 0.000432
57 6 0 7.769036 -1.205299 0.000473
58 6 0 7.111121 -2.465489 0.000431
59 6 0 9.168548 -3.443390 0.000555
60 6 0 9.200036 -1.155877 0.000560
61 6 0 9.200036 1.155877 0.000566
62 6 0 9.168548 3.443390 0.000570
63 1 0 9.731082 -4.375316 0.000576
64 1 0 9.731082 4.375316 0.000610
65 7 0 9.889762 2.333981 0.000612
66 7 0 9.895717 0.000000 0.000605
67 7 0 9.889762 -2.333981 0.000600
68 7 0 -9.889788 2.328599 -0.000627
69 7 0 -9.888130 0.000000 -0.000626
70 7 0 -9.889788 -2.328599 -0.000625
71 7 0 7.819092 -3.597082 0.000470
72 7 0 7.819092 3.597082 0.000489
73 7 0 -7.818803 -3.590047 -0.000488
74 7 0 -7.818803 3.590047 -0.000492
75 7 0 -4.969825 3.653956 -0.000304
76 7 0 -4.969826 -3.653956 -0.000304
77 7 0 3.525141 -3.661795 0.000208
78 7 0 3.525141 3.661795 0.000228
79 7 0 -0.720203 -3.662156 -0.000043
80 7 0 -0.720203 3.662156 -0.000023
------
Rotational constants (GHZ): 0.0932970 0.0151012 0.0129974
[3,9]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.859258 3.643971 0.000308
2 6 0 5.646087 2.474416 0.000354
3 6 0 4.951810 1.237094 0.000309
4 6 0 3.532852 1.238878 0.000222
5 6 0 2.855702 2.487689 0.000184
6 6 0 5.640106 0.000000 0.000348
7 6 0 4.951810 -1.237094 0.000304
8 6 0 3.532852 -1.238878 0.000218
9 6 0 2.829286 0.000000 0.000178
10 6 0 5.646087 -2.474416 0.000341
11 6 0 4.859258 -3.643971 0.000288
12 6 0 2.855702 -2.487689 0.000172
13 6 0 1.402012 -2.478832 0.000085
14 6 0 0.718735 -1.237591 0.000049
15 6 0 1.420730 0.000000 0.000091
16 6 0 0.718735 1.237591 0.000055
17 6 0 1.402012 2.478832 0.000098
18 6 0 0.609660 3.649960 0.000056
19 6 0 -1.383732 2.484979 -0.000066
20 6 0 -0.701512 1.237652 -0.000033
21 6 0 -0.701512 -1.237652 -0.000037
22 6 0 -1.406371 0.000000 -0.000077
23 6 0 0.609660 -3.649960 0.000037
24 6 0 -1.383732 -2.484979 -0.000080
25 6 0 -3.519143 -1.236410 -0.000210
26 6 0 -2.817468 0.000000 -0.000164
27 6 0 -3.519143 1.236410 -0.000207
28 6 0 -2.838050 2.478237 -0.000161
29 6 0 -3.633285 3.643932 -0.000210
30 6 0 -5.628282 2.486411 -0.000350
31 6 0 -4.939150 1.236642 -0.000301
32 6 0 -5.628490 0.000000 -0.000346
33 6 0 -4.939150 -1.236642 -0.000301
34 6 0 -3.633286 -3.643932 -0.000219
35 6 0 -5.628282 -2.486411 -0.000346
36 6 0 -7.108355 -2.468965 -0.000442
37 6 0 -7.761723 -1.203269 -0.000486
38 6 0 -7.047951 0.000000 -0.000440
39 6 0 -7.761723 1.203269 -0.000487
40 6 0 -7.108355 2.468965 -0.000446
41 6 0 -9.172574 3.437919 -0.000579
42 6 0 -9.191936 1.154642 -0.000581
43 6 0 -9.191936 -1.154642 -0.000579
44 6 0 -9.172574 -3.437919 -0.000578
45 6 0 -2.838050 -2.478237 -0.000170
46 1 0 5.357775 4.609947 0.000341
47 1 0 5.357775 -4.609947 0.000312
48 1 0 1.107523 4.615842 0.000077
49 1 0 1.107523 -4.615842 0.000065
50 1 0 -3.141875 4.612985 -0.000179
51 1 0 -3.141875 -4.612985 -0.000190
52 1 0 -9.733063 4.370405 -0.000618
53 1 0 -9.733063 -4.370405 -0.000613
54 6 0 7.110848 2.465473 0.000442
55 6 0 7.768746 1.205315 0.000479
56 6 0 7.051825 0.000000 0.000432
57 6 0 7.768746 -1.205315 0.000473
58 6 0 7.110848 -2.465473 0.000431
59 6 0 9.168417 -3.443430 0.000555
60 6 0 9.199684 -1.155937 0.000560
61 6 0 9.199684 1.155937 0.000566
62 6 0 9.168417 3.443430 0.000570
63 1 0 9.730965 -4.375337 0.000577
64 1 0 9.730965 4.375337 0.000610
65 7 0 9.889538 2.333930 0.000612
66 7 0 9.895386 0.000000 0.000605
67 7 0 9.889538 -2.333931 0.000600
68 7 0 -9.889417 2.328623 -0.000626
69 7 0 -9.887734 0.000000 -0.000626
70 7 0 -9.889417 -2.328623 -0.000625
71 7 0 7.818951 -3.597032 0.000470
72 7 0 7.818951 3.597032 0.000489
73 7 0 -7.818561 -3.590205 -0.000488
74 7 0 -7.818561 3.590205 -0.000492
75 7 0 -4.969598 3.654208 -0.000304
76 7 0 -4.969599 -3.654208 -0.000304
77 7 0 3.525036 -3.661895 0.000208
78 7 0 3.525036 3.661895 0.000228
79 7 0 -0.720168 -3.662332 -0.000043
80 7 0 -0.720168 3.662332 -0.000023
------
Rotational constants (GHZ): 0.0932902 0.0151022 0.0129981
[3,9]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.847283 3.654194 0.000307
2 6 0 5.636742 2.476248 0.000353
3 6 0 4.941255 1.243949 0.000309
4 6 0 3.524376 1.243215 0.000222
5 6 0 2.846030 2.486973 0.000184
6 6 0 5.633167 0.000000 0.000348
7 6 0 4.941255 -1.243949 0.000304
8 6 0 3.524376 -1.243215 0.000218
9 6 0 2.819458 0.000000 0.000178
10 6 0 5.636743 -2.476248 0.000343
11 6 0 4.847283 -3.654194 0.000291
12 6 0 2.846030 -2.486973 0.000173
13 6 0 1.398900 -2.480650 0.000085
14 6 0 0.715432 -1.243858 0.000047
15 6 0 1.420517 0.000000 0.000092
16 6 0 0.715432 1.243858 0.000055
17 6 0 1.398900 2.480649 0.000099
18 6 0 0.603142 3.660930 0.000056
19 6 0 -1.386201 2.484969 -0.000068
20 6 0 -0.703627 1.243237 -0.000033
21 6 0 -0.703627 -1.243237 -0.000040
22 6 0 -1.410164 0.000000 -0.000080
23 6 0 0.603142 -3.660930 0.000035
24 6 0 -1.386201 -2.484970 -0.000084
25 6 0 -3.513289 -1.243487 -0.000214
26 6 0 -2.809572 0.000000 -0.000167
27 6 0 -3.513289 1.243487 -0.000210
28 6 0 -2.832607 2.479856 -0.000164
29 6 0 -3.633381 3.656549 -0.000211
30 6 0 -5.621524 2.487076 -0.000350
31 6 0 -4.932784 1.244732 -0.000303
32 6 0 -5.623041 0.000000 -0.000348
33 6 0 -4.932783 -1.244732 -0.000304
34 6 0 -3.633381 -3.656548 -0.000224
35 6 0 -5.621524 -2.487076 -0.000348
36 6 0 -7.091338 -2.469283 -0.000442
37 6 0 -7.744124 -1.208231 -0.000484
38 6 0 -7.028899 0.000000 -0.000439
39 6 0 -7.744124 1.208231 -0.000485
40 6 0 -7.091338 2.469283 -0.000444
41 6 0 -9.154094 3.443342 -0.000574
42 6 0 -9.173343 1.159626 -0.000576
43 6 0 -9.173343 -1.159626 -0.000576
44 6 0 -9.154094 -3.443343 -0.000574
45 6 0 -2.832607 -2.479856 -0.000173
46 1 0 5.347001 4.619637 0.000340
47 1 0 5.347001 -4.619637 0.000316
48 1 0 1.104141 4.625409 0.000080
49 1 0 1.104141 -4.625409 0.000063
50 1 0 -3.135973 4.622897 -0.000181
51 1 0 -3.135973 -4.622897 -0.000194
52 1 0 -9.720844 4.372358 -0.000611
53 1 0 -9.720844 -4.372358 -0.000610
54 6 0 7.097057 2.463819 0.000441
55 6 0 7.755560 1.206719 0.000479
56 6 0 7.038095 0.000000 0.000433
57 6 0 7.755560 -1.206719 0.000475
58 6 0 7.097057 -2.463819 0.000432
59 6 0 9.159675 -3.445998 0.000557
60 6 0 9.182552 -1.160579 0.000561
61 6 0 9.182552 1.160579 0.000565
62 6 0 9.159675 3.445998 0.000568
63 1 0 9.723579 -4.376279 0.000580
64 1 0 9.723579 4.376279 0.000606
65 7 0 9.878651 2.330956 0.000609
66 7 0 9.881710 0.000000 0.000605
67 7 0 9.878651 -2.330956 0.000601
68 7 0 -9.872639 2.327451 -0.000620
69 7 0 -9.871274 0.000000 -0.000620
70 7 0 -9.872639 -2.327451 -0.000620
71 7 0 7.812355 -3.595444 0.000473
72 7 0 7.812355 3.595444 0.000486
73 7 0 -7.809250 -3.597771 -0.000488
74 7 0 -7.809250 3.597771 -0.000488
75 7 0 -4.957162 3.667518 -0.000303
76 7 0 -4.957162 -3.667518 -0.000307
77 7 0 3.521674 -3.667711 0.000210
78 7 0 3.521674 3.667711 0.000228
79 7 0 -0.716951 -3.671677 -0.000046
80 7 0 -0.716951 3.671677 -0.000024
------
Rotational constants (GHZ): 0.0929815 0.0151520 0.0130288
[4,3] closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.612285 2.828077 -0.000315
2 6 0 2.324381 2.857489 -0.000112
3 6 0 2.392062 1.421632 -0.000176
4 6 0 3.659555 0.753329 -0.000316
5 6 0 0.000001 2.866391 0.000086
6 6 0 0.000000 1.426535 0.000039
7 6 0 1.201897 0.716036 -0.000096
8 6 0 -2.324379 2.857490 0.000322
9 6 0 -2.392062 1.421632 0.000272
10 6 0 -1.201898 0.716036 0.000129
11 6 0 -4.612284 2.828078 0.000549
12 6 0 -3.659556 0.753329 0.000371
13 6 0 -2.392062 -1.421632 0.000171
14 6 0 -1.201898 -0.716037 0.000080
15 6 0 0.000000 -1.426535 -0.000055
16 6 0 1.201897 -0.716036 -0.000146
17 6 0 2.392062 -1.421632 -0.000279
18 6 0 3.659555 -0.753329 -0.000370
19 6 0 0.000001 -2.866391 -0.000091
20 6 0 2.324381 -2.857489 -0.000320
21 6 0 4.612285 -2.828076 -0.000563
22 6 0 -3.659556 -0.753329 0.000318
23 6 0 -2.324379 -2.857490 0.000122
24 6 0 -4.612283 -2.828078 0.000318
25 1 0 5.548716 3.381171 -0.000418
26 1 0 -5.548716 3.381170 0.000632
27 1 0 5.548717 -3.381170 -0.000590
28 1 0 -5.548716 -3.381170 0.000448
29 7 0 3.511118 3.546512 -0.000199
30 7 0 1.172871 3.553228 0.000011
31 7 0 -1.172872 3.553228 0.000230
32 7 0 -3.511119 3.546512 0.000459
33 7 0 -3.511118 -3.546512 0.000212
34 7 0 -1.172872 -3.553228 -0.000002
35 7 0 1.172871 -3.553228 -0.000227
36 7 0 3.511118 -3.546511 -0.000459
37 7 0 -4.769864 1.458984 0.000506
38 7 0 4.769864 1.458986 -0.000392
39 7 0 4.769864 -1.458986 -0.000497
40 7 0 -4.769864 -1.458985 0.000401
------
Rotational constants (GHZ): 0.1839260 0.1139955 0.0703767
[4,3]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.612370 2.828061 -0.000318
2 6 0 2.324450 2.857419 -0.000113
3 6 0 2.392137 1.421597 -0.000176
4 6 0 3.659615 0.753316 -0.000316
5 6 0 0.000001 2.866309 0.000087
6 6 0 0.000000 1.426475 0.000039
7 6 0 1.201911 0.715995 -0.000096
8 6 0 -2.324447 2.857420 0.000321
9 6 0 -2.392137 1.421597 0.000272
10 6 0 -1.201912 0.715995 0.000129
11 6 0 -4.612369 2.828063 0.000547
12 6 0 -3.659615 0.753316 0.000371
13 6 0 -2.392137 -1.421597 0.000171
14 6 0 -1.201912 -0.715996 0.000080
15 6 0 0.000000 -1.426475 -0.000055
16 6 0 1.201911 -0.715995 -0.000146
17 6 0 2.392137 -1.421597 -0.000279
18 6 0 3.659614 -0.753316 -0.000370
19 6 0 0.000001 -2.866309 -0.000092
20 6 0 2.324449 -2.857419 -0.000320
21 6 0 4.612370 -2.828061 -0.000557
22 6 0 -3.659616 -0.753316 0.000318
23 6 0 -2.324448 -2.857420 0.000122
24 6 0 -4.612368 -2.828062 0.000322
25 1 0 5.548797 3.381160 -0.000416
26 1 0 -5.548797 3.381160 0.000634
27 1 0 5.548798 -3.381160 -0.000597
28 1 0 -5.548797 -3.381159 0.000443
29 7 0 3.511156 3.546457 -0.000200
30 7 0 1.172879 3.553155 0.000011
31 7 0 -1.172879 3.553155 0.000230
32 7 0 -3.511157 3.546458 0.000458
33 7 0 -3.511156 -3.546457 0.000212
34 7 0 -1.172880 -3.553155 -0.000003
35 7 0 1.172878 -3.553155 -0.000228
36 7 0 3.511156 -3.546457 -0.000458
37 7 0 -4.769949 1.458999 0.000505
38 7 0 4.769949 1.459000 -0.000393
39 7 0 4.769948 -1.459000 -0.000496
40 7 0 -4.769949 -1.458999 0.000402
------
Rotational constants (GHZ): 0.1839324 0.1139915 0.0703761
[4,3] Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.631993 -2.811104 0.000356
2 6 0 2.348762 -2.838155 0.000132
3 6 0 2.411142 -1.411640 0.000185
4 6 0 3.662761 -0.746385 0.000323
5 6 0 0.000000 -2.851990 -0.000100
6 6 0 0.000000 -1.411664 -0.000041
7 6 0 1.199099 -0.702434 0.000096
8 6 0 -2.348762 -2.838156 -0.000310
9 6 0 -2.411141 -1.411640 -0.000267
10 6 0 -1.199099 -0.702434 -0.000128
11 6 0 -4.631994 -2.811105 -0.000516
12 6 0 -3.662761 -0.746386 -0.000367
13 6 0 -2.411141 1.411640 -0.000177
14 6 0 -1.199099 0.702434 -0.000081
15 6 0 0.000000 1.411664 0.000056
16 6 0 1.199099 0.702434 0.000142
17 6 0 2.411142 1.411640 0.000274
18 6 0 3.662761 0.746385 0.000371
19 6 0 0.000000 2.851990 0.000107
20 6 0 2.348762 2.838155 0.000314
21 6 0 4.631993 2.811104 0.000486
22 6 0 -3.662761 0.746386 -0.000319
23 6 0 -2.348762 2.838156 -0.000124
24 6 0 -4.631994 2.811105 -0.000395
25 1 0 5.558817 -3.379821 0.000384
26 1 0 -5.558818 -3.379823 -0.000664
27 1 0 5.558817 3.379821 0.000690
28 1 0 -5.558818 3.379823 -0.000357
29 7 0 3.510737 -3.532827 0.000214
30 7 0 1.169813 -3.542849 -0.000010
31 7 0 -1.169814 -3.542849 -0.000230
32 7 0 -3.510737 -3.532828 -0.000447
33 7 0 -3.510737 3.532828 -0.000221
34 7 0 -1.169814 3.542849 0.000015
35 7 0 1.169813 3.542849 0.000234
36 7 0 3.510736 3.532827 0.000443
37 7 0 -4.788037 -1.466180 -0.000497
38 7 0 4.788037 -1.466179 0.000403
39 7 0 4.788037 1.466179 0.000490
40 7 0 -4.788037 1.466180 -0.000414
------
Rotational constants (GHZ): 0.1855510 0.1132535 0.0703279
[4,5]closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.971402 4.618841 0.000032
2 6 0 4.980448 2.329220 0.000041
3 6 0 3.547560 2.405001 -0.000094
4 6 0 2.893888 3.673259 -0.000155
5 6 0 4.975416 -0.000040 0.000238
6 6 0 3.532341 -0.000010 -0.000073
7 6 0 2.826351 1.210748 -0.000165
8 6 0 4.980419 -2.329312 0.000122
9 6 0 3.547510 -2.405020 -0.000051
10 6 0 2.826334 -1.210776 -0.000169
11 6 0 4.971290 -4.618958 0.000340
12 6 0 2.893817 -3.673293 0.000046
13 6 0 1.413860 -3.697199 -0.000065
14 6 0 0.715340 -2.460126 -0.000204
15 6 0 1.406366 -1.223631 -0.000273
16 6 0 0.715420 2.460090 -0.000201
17 6 0 1.413960 3.697073 -0.000137
18 6 0 0.619480 4.854232 -0.000023
19 6 0 -1.398152 3.709950 -0.000025
20 6 0 -0.707453 2.460449 -0.000153
21 6 0 -1.400467 1.226442 -0.000220
22 6 0 -0.707515 -2.460383 -0.000201
23 6 0 -1.400504 -1.226420 -0.000247
24 6 0 0.619410 -4.854269 -0.000030
25 6 0 -1.398274 -3.709977 -0.000109
26 6 0 -2.892922 -3.678824 -0.000117
27 6 0 -3.542501 -2.405211 -0.000091
28 6 0 -2.822501 -1.212223 -0.000152
29 6 0 -3.542414 2.405246 0.000002
30 6 0 -2.892789 3.678901 0.000070
31 6 0 -4.976049 4.614320 0.000217
32 6 0 -4.975677 2.327483 0.000147
33 6 0 -4.968146 0.000036 0.000241
34 6 0 -4.975741 -2.327403 0.000038
35 6 0 -4.976213 -4.614190 0.000003
36 6 0 1.406395 1.223515 -0.000268
37 6 0 0.710586 -0.000032 -0.000309
38 6 0 -0.707230 0.000021 -0.000283
39 6 0 -2.822454 1.212308 -0.000115
40 6 0 -3.526233 0.000015 -0.000048
41 1 0 5.539278 5.546867 -0.000064
42 1 0 5.539143 -5.547001 0.000554
43 1 0 1.101384 5.828318 -0.000001
44 1 0 1.101111 -5.828443 0.000084
45 1 0 -5.544098 5.542024 0.000526
46 1 0 -5.544298 -5.541867 0.000046
47 7 0 5.680040 3.505416 0.000040
48 7 0 5.667677 1.168473 0.000197
49 7 0 5.667652 -1.168595 0.000205
50 7 0 5.679982 -3.505544 0.000343
51 7 0 -5.681589 -3.500252 0.000059
52 7 0 -5.662299 -1.167168 0.000196
53 7 0 -5.662264 1.167315 0.000230
54 7 0 -5.681463 3.500415 0.000290
55 7 0 3.615061 -4.788154 0.000244
56 7 0 3.615164 4.788113 -0.000009
57 7 0 -0.729605 4.866173 0.000017
58 7 0 -0.729809 -4.866129 -0.000053
59 7 0 -3.617840 -4.785903 -0.000048
60 7 0 -3.617659 4.785979 0.000219
------
Rotational constants (GHZ): 0.0746575 0.0539306 0.0313118
[4,5]open-shell singlet
[4,5]Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 4.961888 4.626430 0.000386
2 6 0 4.963430 2.342125 0.000256
3 6 0 3.537128 2.412434 0.000066
4 6 0 2.883842 3.674974 0.000070
5 6 0 4.956969 0.000006 0.000212
6 6 0 3.516818 0.000008 -0.000148
7 6 0 2.812022 1.209508 -0.000157
8 6 0 4.963444 -2.342159 -0.000056
9 6 0 3.537106 -2.412412 -0.000226
10 6 0 2.812016 -1.209483 -0.000308
11 6 0 4.961818 -4.626480 0.000095
12 6 0 2.883812 -3.674925 -0.000091
13 6 0 1.410345 -3.703008 -0.000153
14 6 0 0.711825 -2.475109 -0.000324
15 6 0 1.404369 -1.223970 -0.000435
16 6 0 0.711880 2.475054 -0.000207
17 6 0 1.410414 3.702881 -0.000033
18 6 0 0.610823 4.872004 0.000047
19 6 0 -1.397219 3.714380 -0.000130
20 6 0 -0.707186 2.475834 -0.000263
21 6 0 -1.400417 1.226134 -0.000379
22 6 0 -0.707218 -2.475756 -0.000269
23 6 0 -1.400430 -1.226131 -0.000336
24 6 0 0.610802 -4.872049 -0.000035
25 6 0 -1.397300 -3.714406 -0.000046
26 6 0 -2.882789 -3.681611 0.000081
27 6 0 -3.530710 -2.415452 0.000063
28 6 0 -2.808042 -1.211096 -0.000150
29 6 0 -3.530666 2.415481 -0.000173
30 6 0 -2.882745 3.681668 -0.000079
31 6 0 -4.962024 4.624665 0.000048
32 6 0 -4.958504 2.341582 -0.000041
33 6 0 -4.952135 0.000003 0.000197
34 6 0 -4.958537 -2.341567 0.000253
35 6 0 -4.962088 -4.624614 0.000423
36 6 0 1.404392 1.223834 -0.000329
37 6 0 0.709451 -0.000065 -0.000440
38 6 0 -0.708545 0.000012 -0.000449
39 6 0 -2.808012 1.211159 -0.000258
40 6 0 -3.510522 0.000012 -0.000107
41 1 0 5.537057 5.549568 0.000482
42 1 0 5.537002 -5.549613 0.000188
43 1 0 1.099442 5.843210 0.000097
44 1 0 1.099220 -5.843346 0.000045
45 1 0 -5.539823 5.546275 0.000143
46 1 0 -5.539905 -5.546211 0.000551
47 7 0 5.670334 3.502184 0.000401
48 7 0 5.656453 1.165368 0.000341
49 7 0 5.656475 -1.165481 0.000171
50 7 0 5.670320 -3.502259 0.000137
51 7 0 -5.668759 -3.498632 0.000413
52 7 0 -5.650193 -1.164856 0.000304
53 7 0 -5.650188 1.164964 0.000153
54 7 0 -5.668689 3.498726 0.000112
55 7 0 3.616149 -4.793434 0.000086
56 7 0 3.616197 4.793451 0.000271
57 7 0 -0.724077 4.883896 -0.000025
58 7 0 -0.724205 -4.883858 0.000028
59 7 0 -3.617816 -4.796026 0.000283
60 7 0 -3.617719 4.796068 0.000048
------
Rotational constants (GHZ): 0.0743563 0.0541995 0.0313488
[4,7] closed-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -7.093181 4.619741 -0.000103
2 6 0 -7.099252 2.330577 -0.000079
3 6 0 -5.667325 2.406068 -0.000093
4 6 0 -5.017834 3.671633 -0.000088
5 6 0 -7.092202 0.000029 -0.000083
6 6 0 -5.648850 0.000036 -0.000065
7 6 0 -4.941430 1.209057 -0.000060
8 6 0 -7.099314 -2.330537 0.000195
9 6 0 -5.667366 -2.406003 0.000109
10 6 0 -4.941458 -1.209019 0.000058
11 6 0 -7.093231 -4.619735 0.000224
12 6 0 -5.017886 -3.671598 0.000237
13 6 0 -3.544493 -3.697455 0.000204
14 6 0 -2.839665 -2.467646 0.000091
15 6 0 -3.525662 -1.221758 0.000005
16 6 0 -2.822917 -0.000045 -0.000046
17 6 0 -3.525643 1.221693 -0.000106
18 6 0 -2.839646 2.467581 -0.000097
19 6 0 -3.544452 3.697391 -0.000097
20 6 0 -2.758442 4.867751 -0.000097
21 6 0 -0.741506 3.722699 -0.000068
22 6 0 -1.419817 2.473619 -0.000105
23 6 0 -0.709737 1.234616 -0.000126
24 6 0 -1.401414 -0.000015 -0.000114
25 6 0 -1.419837 -2.473632 -0.000011
26 6 0 -0.709740 -1.234634 -0.000107
27 6 0 -2.758529 -4.867807 0.000261
28 6 0 -0.741525 -3.722749 -0.000027
29 6 0 0.725934 -3.716092 -0.000065
30 6 0 1.408667 -2.474343 -0.000186
31 6 0 0.702498 -1.233305 -0.000181
32 6 0 1.395240 -0.000022 -0.000199
33 6 0 0.702487 1.233268 -0.000161
34 6 0 1.408655 2.474315 -0.000066
35 6 0 0.725922 3.716064 -0.000039
36 6 0 1.531901 4.875253 0.000014
37 6 0 3.528675 3.709538 0.000176
38 6 0 2.829799 2.468669 -0.000009
39 6 0 3.517266 1.225073 -0.000124
40 6 0 2.817319 -0.000018 -0.000228
41 6 0 2.829816 -2.468689 -0.000225
42 6 0 3.517283 -1.225105 -0.000228
43 6 0 1.531878 -4.875279 0.000093
44 6 0 3.528716 -3.709572 -0.000184
45 6 0 5.016314 3.675799 0.000270
46 6 0 5.661456 2.404492 0.000068
47 6 0 4.936256 1.210399 -0.000104
48 6 0 4.936273 -1.210384 -0.000170
49 6 0 5.641131 -0.000008 -0.000108
50 6 0 5.661494 -2.404498 -0.000118
51 6 0 5.016366 -3.675772 -0.000154
52 6 0 7.098176 4.613495 0.000474
53 6 0 7.093873 2.327521 0.000103
54 6 0 7.083374 0.000006 -0.000037
55 6 0 7.093890 -2.327506 -0.000106
56 6 0 7.098243 -4.613431 -0.000041
57 1 0 -7.665273 5.545384 0.000191
58 1 0 -7.665353 -5.545368 0.000330
59 1 0 -3.254263 5.834988 -0.000023
60 1 0 -3.254271 -5.835079 0.000196
61 1 0 1.049489 5.849014 -0.000007
62 1 0 1.049505 -5.849051 0.000232
63 1 0 7.669680 5.539177 0.000416
64 1 0 7.669749 -5.539105 -0.000217
65 7 0 -7.801328 3.502412 -0.000030
66 7 0 -7.786291 1.166765 -0.000068
67 7 0 -7.786308 -1.166700 0.000063
68 7 0 -7.801398 -3.502367 0.000141
69 7 0 7.802701 -3.496022 -0.000016
70 7 0 7.780053 -1.164923 0.000007
71 7 0 7.780023 1.164957 0.000098
72 7 0 7.802656 3.496071 0.000389
73 7 0 -5.742467 -4.790426 0.000330
74 7 0 -5.742380 4.790471 -0.000125
75 7 0 -1.420402 -4.887943 0.000164
76 7 0 -1.420399 4.887938 -0.000042
77 7 0 5.744425 -4.785766 -0.000142
78 7 0 5.744376 4.785784 0.000400
79 7 0 2.870581 4.878983 0.000129
80 7 0 2.870650 -4.878994 0.000017
------
Rotational constants (GHZ): 0.0554441 0.0228412 0.0161769
[4,7]open-shell singlet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 7.087819 -4.623568 0.000523
2 6 0 7.086881 -2.338957 -0.000080
3 6 0 5.660144 -2.409000 0.000022
4 6 0 5.009964 -3.672379 0.000014
5 6 0 7.077884 0.000000 0.000043
6 6 0 5.638180 -0.000001 0.000022
7 6 0 4.931473 -1.208278 0.000025
8 6 0 7.086881 2.338957 -0.000053
9 6 0 5.660145 2.408998 0.000015
10 6 0 4.931473 1.208277 0.000020
11 6 0 7.087820 4.623567 0.000265
12 6 0 5.009964 3.672379 0.000021
13 6 0 3.540382 3.700903 0.000013
14 6 0 2.835118 2.474340 0.000015
15 6 0 3.521873 1.222375 0.000019
16 6 0 2.818101 0.000001 0.000013
17 6 0 3.521873 -1.222374 0.000018
18 6 0 2.835117 -2.474339 0.000006
19 6 0 3.540382 -3.700903 -0.000002
20 6 0 2.752602 -4.875977 -0.000008
21 6 0 0.738170 -3.725056 -0.000013
22 6 0 1.417132 -2.479194 -0.000005
23 6 0 0.706478 -1.235072 -0.000004
24 6 0 1.397651 0.000000 0.000004
25 6 0 1.417132 2.479194 0.000008
26 6 0 0.706478 1.235072 0.000002
27 6 0 2.752601 4.875978 0.000012
28 6 0 0.738169 3.725055 0.000006
29 6 0 -0.725516 3.719544 0.000001
30 6 0 -1.408057 2.480930 -0.000008
31 6 0 -0.701282 1.234102 -0.000008
32 6 0 -1.393467 0.000000 -0.000015
33 6 0 -0.701282 -1.234102 -0.000011
34 6 0 -1.408057 -2.480930 -0.000012
35 6 0 -0.725517 -3.719545 -0.000009
36 6 0 -1.533917 -4.884454 -0.000007
37 6 0 -3.526311 -3.711861 -0.000004
38 6 0 -2.827787 -2.476387 -0.000016
39 6 0 -3.515084 -1.225112 -0.000025
40 6 0 -2.815286 0.000000 -0.000022
41 6 0 -2.827787 2.476387 -0.000017
42 6 0 -3.515084 1.225112 -0.000026
43 6 0 -1.533917 4.884455 0.000001
44 6 0 -3.526311 3.711861 -0.000010
45 6 0 -5.007925 -3.677514 -0.000001
46 6 0 -5.652447 -2.410911 -0.000017
47 6 0 -4.925362 -1.209835 -0.000027
48 6 0 -4.925362 1.209835 -0.000029
49 6 0 -5.629552 0.000000 -0.000026
50 6 0 -5.652447 2.410912 -0.000022
51 6 0 -5.007925 3.677514 -0.000012
52 6 0 -7.086711 -4.620619 -0.000355
53 6 0 -7.080762 -2.337400 0.000054
54 6 0 -7.071505 0.000000 -0.000035
55 6 0 -7.080762 2.337400 0.000057
56 6 0 -7.086711 4.620618 -0.000390
57 1 0 7.663761 -5.546358 -0.000465
58 1 0 7.663761 5.546358 -0.000256
59 1 0 3.249927 -5.842657 -0.000008
60 1 0 3.249927 5.842658 0.000009
61 1 0 -1.047737 -5.856556 -0.000010
62 1 0 -1.047737 5.856556 0.000008
63 1 0 -7.665087 -5.542017 0.000388
64 1 0 -7.665086 5.542016 0.000412
65 7 0 7.795068 -3.499300 0.000083
66 7 0 7.779195 -1.164205 -0.000041
67 7 0 7.779196 1.164205 -0.000029
68 7 0 7.795069 3.499300 0.000029
69 7 0 -7.792323 3.494806 -0.000044
70 7 0 -7.771599 1.163240 0.000037
71 7 0 -7.771600 -1.163239 0.000035
72 7 0 -7.792323 -3.494806 -0.000036
73 7 0 5.742408 4.791461 0.000073
74 7 0 5.742407 -4.791461 0.000131
75 7 0 1.419978 4.894974 0.000010
76 7 0 1.419978 -4.894973 -0.000009
77 7 0 -5.742669 4.792601 -0.000098
78 7 0 -5.742669 -4.792601 -0.000085
79 7 0 -2.865504 -4.888563 -0.000006
80 7 0 -2.865504 4.888564 -0.000003
------
Rotational constants (GHZ): 0.0553148 0.0228989 0.0161947
[4,7] Triplet
Symm = C1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -7.087724 4.623692 -0.000081
2 6 0 -7.086600 2.339222 0.000231
3 6 0 -5.659960 2.409230 -0.000172
4 6 0 -5.009860 3.672528 -0.000419
5 6 0 -7.077616 -0.000002 0.000275
6 6 0 -5.637797 0.000035 -0.000104
7 6 0 -4.931205 1.208197 -0.000204
8 6 0 -7.086654 -2.339267 0.000336
9 6 0 -5.659995 -2.409164 0.000082
10 6 0 -4.931239 -1.208145 -0.000101
11 6 0 -7.087745 -4.623699 0.000873
12 6 0 -5.009904 -3.672439 0.000254
13 6 0 -3.540216 -3.701039 -0.000055
14 6 0 -2.835000 -2.474632 -0.000226
15 6 0 -3.521850 -1.222296 -0.000335
16 6 0 -2.818189 -0.000047 -0.000379
17 6 0 -3.521829 1.222245 -0.000413
18 6 0 -2.834988 2.474597 -0.000343
19 6 0 -3.540192 3.701002 -0.000331
20 6 0 -2.752479 4.876067 -0.000209
21 6 0 -0.738247 3.725146 -0.000215
22 6 0 -1.417109 2.479422 -0.000305
23 6 0 -0.706399 1.234959 -0.000331
24 6 0 -1.397388 0.000021 -0.000414
25 6 0 -1.417142 -2.479350 -0.000252
26 6 0 -0.706403 -1.234883 -0.000350
27 6 0 -2.752545 -4.876045 -0.000115
28 6 0 -0.738293 -3.725140 -0.000154
29 6 0 0.725662 -3.719612 -0.000161
30 6 0 1.408125 -2.481148 -0.000257
31 6 0 0.701259 -1.233968 -0.000316
32 6 0 1.393262 -0.000007 -0.000280
33 6 0 0.701253 1.233993 -0.000279
34 6 0 1.408135 2.481156 -0.000121
35 6 0 0.725657 3.719646 -0.000152
36 6 0 1.533898 4.884537 -0.000126
37 6 0 3.526135 3.711964 -0.000014
38 6 0 2.827760 2.476661 -0.000056
39 6 0 3.515079 1.224982 -0.000053
40 6 0 2.815482 -0.000015 -0.000181
41 6 0 2.827741 -2.476660 -0.000130
42 6 0 3.515083 -1.224998 -0.000102
43 6 0 1.533805 -4.884513 -0.000010
44 6 0 3.526086 -3.712004 -0.000011
45 6 0 5.007875 3.677666 0.000245
46 6 0 5.652258 2.411151 0.000266
47 6 0 4.925103 1.209747 0.000071
48 6 0 4.925106 -1.209762 0.000089
49 6 0 5.629145 -0.000034 0.000266
50 6 0 5.652255 -2.411206 0.000050
51 6 0 5.007855 -3.677693 -0.000186
52 6 0 7.086580 4.620817 0.000636
53 6 0 7.080490 2.337690 0.000429
54 6 0 7.071292 -0.000009 0.000438
55 6 0 7.080469 -2.337710 0.000151
56 6 0 7.086529 -4.620849 -0.000521
57 1 0 -7.663616 5.546521 0.000630
58 1 0 -7.663770 -5.546444 0.000688
59 1 0 -3.249789 5.842769 -0.000253
60 1 0 -3.249696 -5.842815 -0.000084
61 1 0 1.047719 5.856646 -0.000236
62 1 0 1.047643 -5.856621 0.000367
63 1 0 7.665033 5.542188 0.000692
64 1 0 7.664877 -5.542281 -0.000462
65 7 0 -7.794891 3.499288 0.000346
66 7 0 -7.778888 1.164119 0.000435
67 7 0 -7.778920 -1.164104 0.000371
68 7 0 -7.794940 -3.499260 0.000769
69 7 0 7.792054 -3.494891 -0.000128
70 7 0 7.771277 -1.163195 0.000333
71 7 0 7.771280 1.163149 0.000418
72 7 0 7.792080 3.494825 0.000531
73 7 0 -5.742544 -4.791476 0.000560
74 7 0 -5.742444 4.791544 -0.000099
75 7 0 -1.419942 -4.894953 -0.000232
76 7 0 -1.419909 4.895015 -0.000182
77 7 0 5.742642 -4.792826 -0.000379
78 7 0 5.742743 4.792760 0.000481
79 7 0 2.865426 4.888629 -0.000173
80 7 0 2.865363 -4.888651 -0.000011
------
Rotational constants (GHZ): 0.0553117 0.0229002 0.0161951
1