CCL:G: Ru-complex geometry specification problem



 Sent to CCL by: "Ol  Ga" [eurisco1..pochta.ru]
 Dear Cleophas Muhavini Wawire,
 I corrected your input. It should be :
 #P B3LYP/Gen pseudo=read geom=coord  gfinput iop(6/7=3) scf=tight  Opt Freq
  Ru(bpy)3-2+ Opt+Freq Ru=DZQ
    2 1
 Ru    0.000000    0.000000    0.000000
  N    1.637655    0.788035    1.046540
  N    1.637655   -0.788035   -1.046540
  C    2.859124    0.449484    0.571137
  C    1.548271    1.609776    2.097857
  C    2.662250    2.124769    2.727798
  C    3.919291    1.790734    2.248252
  C    4.014758    0.948118    1.158544
  C    2.859124   -0.449484   -0.571137
  C    1.548271   -1.609776   -2.097857
  C    2.662250   -2.124769   -2.727798
  C    3.919291   -1.790734   -2.248252
  C    4.014758   -0.948118   -1.158544
  H    0.535711    1.851838    2.435586
  H    2.538391    2.789686    3.587166
  H    4.821855    2.189017    2.721122
  H    4.993359    0.671879    0.757350
  H    0.535711   -1.851838   -2.435586
  H    2.538391   -2.789686   -3.587166
  H    4.821855   -2.189017   -2.721122
  H    4.993359   -0.671879   -0.757350
  N   -0.136369   -1.812268    1.046540
  N   -1.501286   -1.024233   -1.046540
  C   -1.040298   -2.700816    0.571137
  C    0.619971   -2.145730    2.097857
  C    0.508979   -3.367961    2.727798
  C   -0.408825   -4.289573    2.248252
  C   -1.186285   -3.950941    1.158544
  C   -1.818826   -2.251332   -0.571137
  C   -2.168242   -0.535954   -2.097857
  C   -3.171229   -1.243192   -2.727798
  C   -3.510466   -2.498839   -2.248252
  C   -2.828473   -3.002823   -1.158544
  H    1.335883   -1.389858    2.435586
  H    1.146743   -3.593154    3.587166
  H   -0.515183   -5.270357    2.721122
  H   -1.914815   -4.660315    0.757350
  H   -1.871594    0.461980   -2.435586
  H   -3.685134   -0.803468   -3.587166
  H   -4.306672   -3.081340   -2.721122
  H   -3.078544   -3.988437   -0.757350
  N   -1.501286    1.024233    1.046540
  N   -0.136369    1.812268   -1.046540
  C   -1.818826    2.251332    0.571137
  C   -2.168242    0.535954    2.097857
  C   -3.171229    1.243192    2.727798
  C   -3.510466    2.498839    2.248252
  C   -2.828473    3.002823    1.158544
  C   -1.040298    2.700816   -0.571137
  C    0.619971    2.145730   -2.097857
  C    0.508979    3.367961   -2.727798
  C   -0.408825    4.289573   -2.248252
  C   -1.186285    3.950941   -1.158544
  H   -1.871594   -0.461980    2.435586
  H   -3.685134    0.803468    3.587166
  H   -4.306672    3.081340    2.721122
  H   -3.078544    3.988437    0.757350
  H    1.335883    1.389858   -2.435586
  H    1.146743    3.593154   -3.587166
  H   -0.515183    5.270357   -2.721122
  H   -1.914815    4.660315   -0.757350
 Ru 0
 SP   4   1.00
       0.5600000000D+02      -0.2836999440D-02      -0.3198001447D-02
       0.4625000000D+01       0.1891660626D+01      -0.1037660470D+00
       0.3793000000D+01      -0.3431010322D+01      -0.1275940577D+00
       0.1367000000D+01       0.2074445590D+01       0.1146533519D+01
 SP   2   1.00
       0.1528000000D+01      -0.6903497953D-01      -0.7298999210D-01
       0.9673000000D-01       0.1020342697D+01       0.1008641891D+01
 SP   1   1.00
       0.3636000000D-01       0.1000000000D+01       0.1000000000D+01
 SP   1   1.00
       0.5183000000D+00       0.1000000000D+01       0.1000000000D+01
 D   3   1.00
       0.1030000000D+02       0.1196100946D-01
       0.2044000000D+01       0.3645752884D+00
       0.8988000000D+00       0.6943165493D+00
 D   1   1.00
       0.3443000000D+00       1.0000000
 D   1   1.00
       0.1108000000D+00       1.0000000
 D   1   1.00
       0.7280000000D-01       1.0000000
 F   2   1.00
       0.2692440000D+01       0.2446125669D+00
       0.9655700000D+00       0.8407833859D+00
 F   1   1.00
       0.4134700000D+00       1.0000000
 F   1   1.00
       0.1770500000D+00       1.0000000
 ****
 C N H 0
 6-31G
 ****
  Ru 0
 Ru-ECP     3     28
 f-ul potential
   1
 1      6.9830400             -7.9844800
 s-ul potential
   3
 0      1.2939300              4.8238400
 2      3.0487100            -81.3193600
 2      3.8716300            124.3691700
 p-ul potential
   3
 0      1.2027300              3.8659000
 2      2.8230300            -72.1504800
 2      3.4839100            103.6700600
 d-ul potential
   2
 0     14.3374300              3.2108300
 2      4.9000300             42.0732100
 Second :
 You may use GaussView (it costs $$$) or/and free or not expensive
 editors/viewers like ChemCraft, Avogadro, WxMacMolplot etc
 Sincerely,
 Ol Ga
 > Sent to CCL by: "Cleophas Muhavini Wawire" [muhavini:-:yahoo.com]
 > Hello.
 > Could someone kindly help me to (1) understand why the following
 > input file yields the following output using g03 and also to (2)
 > help me understand the steps (softwares if any) necessary in
 > converting the given molecular specification into Z-matrix format
 > from the cartesian coordinates format used here.
 >  OUTPUT FILE
 >
 ===================================================================================================================================
 >  Pseudopotential Parameters
 >
 >
 ===================================================================================================================================
 >   Center     Atomic      Valence      Angular      Power
 Coordinates
 >   Number     Number     Electrons     Momentum     of R
 > Exponent        Coefficient                X           Y           Z
 >
 >
 ===================================================================================================================================
 >   WANTED AN INTEGER AS INPUT.
 >   FOUND AN END-OF-LINE FOR INPUT.
 >  DZQ