PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

nickel phthalocyanine r   3521 Nickel phthalocyanine (Geo)

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    #  Species Formula
  3511 Ni(II)(NH3)4H12N4Ni
  3512 Ni(II)(NH3)4 (Geo)H12N4Ni
  3513 Ni(II)(CN)4C4N4Ni
  3514 Ni(II)(CN)4 (Geo)C4N4Ni
  3515 Pentacyanonickelate(II) ion (Geo)C5N5Ni
  3516 Pentacyanonickelate(II) ionC5N5Ni
  3517 Ni(II)(NH3)6H18N6Ni
  3518 Ni(II)(NH3)6 (Geo)H18N6Ni
  3519 Ni(II)(en)3 (Geo)C6H24N6Ni
  3520 Ni(II)N6(2+) (AEAMNI10) (Geo)C8H26N6Ni
  3521 Nickel phthalocyanine (Geo) C32H16N8Ni
  3522 Nickel monoxideONi
  3523 cis-Ni(II)(OH)2.(H2O)2H6O4Ni
  3524 cis-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3525 trans-Ni(II)(OH)2.(H2O)2H6O4Ni
  3526 trans-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3527 Ni(II)(OH).(H2O)3H7O4Ni
  3528 Ni(II)(H2O)4H8O4Ni
  3529 Ni(II)(H2O)4 (Geo)H8O4Ni
  3530 Ni(CO)4C4O4Ni
  3531 Ni(CO)4 (Geo)C4O4Ni


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Nickel phthalocyanine
 <Ni-N> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.91478700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.35355839 +1  128.1619543 +1    0.0000000 +0     2     1     0
  C     1.48223181 +1  111.8678466 +1  179.9851706 +1     3     2     1
  C     1.41675104 +1  105.9622619 +1    0.0094666 +1     4     3     2
  C     1.38081183 +1  132.6784746 +1  179.9915728 +1     4     3     5
  C     1.39994892 +1  117.5682518 +1  179.9985826 +1     6     4     3
  C     1.39549005 +1  121.1207932 +1    0.0051720 +1     7     6     4
  C     1.39987319 +1  121.3360112 +1    0.0030802 +1     8     7     6
  C     1.44814292 +1  125.1560436 +1  179.9752599 +1     2     1     3
  N     1.93359766 +1   91.4219466 +1 -179.9254670 +1     1     2     3
  C     1.39169483 +1  126.3782219 +1   -0.0214180 +1    11     1     2
  C     1.38798370 +1  127.2337131 +1  179.9409119 +1    11     1    12
  N     1.95222261 +1   89.4175073 +1  179.9804591 +1     1     2    11
  C     1.39951801 +1  126.8728815 +1  179.9706735 +1    14     1     2
  C     1.49192607 +1  110.2450294 +1  179.9987602 +1    15    14     1
  C     1.41598578 +1  106.2732567 +1   -0.0111335 +1    16    15    14
  C     1.37562908 +1  132.3713670 +1  179.9969380 +1    16    15    17
  C     1.40631745 +1  117.4257745 +1 -179.9947805 +1    18    16    15
  C     1.39008389 +1  121.2186853 +1    0.0017093 +1    19    18    16
  C     1.40629114 +1  121.2140389 +1    0.0004224 +1    20    19    18
  C     1.40131732 +1  126.1199758 +1  179.9843407 +1    14     1    15
  N     1.29505208 +1  127.0207153 +1   -0.0407758 +1    10     2     1
  N     1.35455053 +1  126.4431216 +1    0.0588912 +1    13    11     1
  N     1.31311292 +1  127.6211221 +1 -179.9828162 +1    15    14    16
  N     1.31206103 +1  127.5007039 +1    0.0149627 +1    22    14     1
  N     1.94475636 +1   88.6186869 +1  179.9881719 +1     1    14     2
  C     1.29403058 +1  123.5990444 +1   -0.0060121 +1    24    13    11
  C     1.47813061 +1  124.1695332 +1  179.9781859 +1    28    24    13
  C     1.41674638 +1  106.6576635 +1 -179.9876330 +1    29    28    24
  C     1.38097488 +1  132.3273761 +1 -179.9988702 +1    29    28    30
  C     1.40056598 +1  117.6099588 +1  179.9924318 +1    31    29    28
  C     1.39487355 +1  121.3219364 +1    0.0025140 +1    32    31    29
  C     1.40064884 +1  121.1232622 +1    0.0018177 +1    33    32    31
  C     1.36060491 +1  121.2217260 +1    0.0259354 +1    25    15    14
  H     1.08927621 +1  120.8524695 +1 -179.9989289 +1     6     4     7
  H     1.08849977 +1  119.3028552 +1  179.9992647 +1     7     6     8
  H     1.08959145 +1  119.4605681 +1 -179.9972838 +1     8     7     9
  H     1.08929799 +1  121.5477595 +1 -179.9983913 +1     9     8     7
  H     1.09014434 +1  121.1771399 +1  179.9972394 +1    18    16    19
  H     1.08977958 +1  118.9923970 +1  179.9979477 +1    19    18    20
  H     1.08981636 +1  119.7879940 +1  179.9991579 +1    20    19    21
  H     1.09013327 +1  121.3912290 +1 -179.9990365 +1    21    20    19
  H     1.08940120 +1  120.8671210 +1 -179.9997993 +1    31    29    32
  H     1.08959312 +1  119.1898135 +1  179.9981707 +1    32    31    33
  H     1.08856749 +1  119.5996235 +1 -179.9960706 +1    33    32    34
  H     1.08934691 +1  121.5562178 +1 -179.9962684 +1    34    33    32
  C     1.45300437 +1  110.7044804 +1  179.9561580 +1    12    11     1
  C     1.42172354 +1  106.0575666 +1    0.0024296 +1    48    12    11
  C     1.39484420 +1  133.2057533 +1 -179.9846052 +1    48    12    49
  C     1.38566928 +1  117.9813436 +1  179.9787116 +1    50    48    12
  C     1.40925860 +1  121.2771959 +1    0.0016157 +1    51    50    48
  C     1.38576566 +1  121.2694491 +1   -0.0051153 +1    52    51    50
  H     1.08750263 +1  120.0444585 +1 -179.9977231 +1    50    48    51
  H     1.08759891 +1  119.8743790 +1 -179.9981621 +1    51    50    52
  H     1.08749247 +1  118.8575765 +1 -179.9997698 +1    52    51    53
  H     1.08756029 +1  121.9711968 +1  179.9990560 +1    53    52    51