Supplementary Material (ESI) for Perkin Transactions
This journal is  The Royal Society of Chemistry 2001


 Entering Gaussian System, Link 0=g94
 Initial command:
 /usr/g94/l1.exe /work/gaussian/aline/g94-12770.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     14226.
  
       Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
                     All Rights Reserved.
  
 This is part of the Gaussian 94(TM) system of programs. It is
 based on the the Gaussian 92(TM) system (copyright 1992
 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
 Carnegie Mellon University), and the Gaussian 82(TM) system
 (copyright 1983 Carnegie Mellon University). Gaussian is a
 federally registered trademark of Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
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 The following legend is applicable only to US Government
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 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
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 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 Cite this work as:
 Gaussian 94, Revision B.3,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
 B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
 G. A. Petersson, J. A. Montgomery, K. Raghavachari,
 M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
 C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
 E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
 J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
 M. Head-Gordon, C. Gonzalez, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1995.
  
 **********************************************
 Gaussian 94:  IBM-RS6000-G94RevB.3 30-May-1995
                   6-Apr-1900
 **********************************************
 %chk=benza
 -----------------------------------------
 #n RHF/6-31G** pop=CHELPG density=current
 -----------------------------------------
 1/38=1/1;
 2/12=2,17=6,18=5/2;
 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3;
 4/7=1/1;
 5/5=2,32=1,38=4/2;
 6/7=2,8=2,9=2,10=2,15=8,19=1,20=3,22=-1,28=1/1,2;
 99/5=1,9=1/99;
 ---------------------------------
 fenilhidrazina, calculo de cargas
 ---------------------------------
 Symbolic Z-matrix:
    Charge = 0 Multiplicity = 1
 H
 N     1     r2
 H     2     r3        1     a3
 N     2     r4        1     a4        3     d4        0
 C     4     r5        2     a5        1     d5        0
 H     4     r6        2     a6        1     d6        0
 C     5     r7        4     a7        2     d7        0
 C     5     r8        4     a8        2     d8        0
 C     5     r9        4     a9        2     d9        0
 C     8     r10       5     a10       4     d10       0
 C     9     r11       5     a11       4     d11       0
 H     8     r12       5     a12       4     d12       0
 H     9     r13       5     a13       4     d13       0
 H     10    r14       8     a14       5     d14       0
 H     11    r15       9     a15       5     d15       0
 H     7     r16       5     a16       4     d16       0
       Variables:
  r2                    1.0144                   
  r3                    1.0132                   
  a3                  106.78                     
  r4                    1.3652                   
  a4                  112.51                     
  d4                  117.91                     
  r5                    1.4306                   
  a5                  120.66                     
  d5                  330.93                     
  r6                    1.0128                   
  a6                  107.95                     
  d6                   98.75                     
  r7                    2.8137                   
  a7                  175.37                     
  d7                  224.69                     
  r8                    1.4132                   
  a8                  119.37                     
  d8                  152.84                     
  r9                    1.4103                   
  a9                  121.81                     
  d9                  327.93                     
  r10                   1.3901                   
  a10                 120.31                     
  d10                 174.59                     
  r11                   1.3924                   
  a11                 120.22                     
  d11                 185.28                     
  r12                   1.1007                   
  a12                 120.26                     
  d12                 355.17                     
  r13                   1.0999                   
  a13                 121.02                     
  d13                   4.26                     
  r14                   1.1006                   
  a14                 119.49                     
  d14                 180.39                     
  r15                   1.1006                   
  a15                 119.38                     
  d15                 179.81                     
  r16                   1.099                    
  a16                 180.                       
  d16                  23.22                     
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  N     1   1.014400(  1)
   3   3  H     2   1.013200(  2)   1  106.780( 16)
   4   4  N     2   1.365200(  3)   1  112.510( 17)   3  117.910( 30)   0
   5   5  C     4   1.430600(  4)   2  120.660( 18)   1  330.930( 31)   0
   6   6  H     4   1.012800(  5)   2  107.950( 19)   1   98.750( 32)   0
   7   7  C     5   2.813700(  6)   4  175.370( 20)   2  224.690( 33)   0
   8   8  C     5   1.413200(  7)   4  119.370( 21)   2  152.840( 34)   0
   9   9  C     5   1.410300(  8)   4  121.810( 22)   2  327.930( 35)   0
  10  10  C     8   1.390100(  9)   5  120.310( 23)   4  174.590( 36)   0
  11  11  C     9   1.392400( 10)   5  120.220( 24)   4  185.280( 37)   0
  12  12  H     8   1.100700( 11)   5  120.260( 25)   4  355.170( 38)   0
  13  13  H     9   1.099900( 12)   5  121.020( 26)   4    4.260( 39)   0
  14  14  H    10   1.100600( 13)   8  119.490( 27)   5  180.390( 40)   0
  15  15  H    11   1.100600( 14)   9  119.380( 28)   5  179.810( 41)   0
  16  16  H     7   1.099000( 15)   5  180.000( 29)   4   23.220( 42)   0
 ------------------------------------------------------------------------
                  Z-Matrix orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    1.014400
    3          1            .970058     .000000    1.306908
    4          7           -.590343    1.114493    1.537060
    5          6           -.570175    2.353813     .822710
    6          1          -1.540572     .873966    1.791962
    7          6           -.475879    4.892757    -.386329
    8          6          -1.603552    3.293831    1.036322
    9          6            .506211    2.711269    -.015481
   10          6          -1.545436    4.548010     .439633
   11          6            .544396    3.970430    -.608637
   12          1          -2.456866    3.042350    1.684515
   13          1           1.336240    2.013764    -.200739
   14          1          -2.354438    5.272002     .620384
   15          1           1.392556    4.235993   -1.257806
   16          1           -.439048    5.884441    -.858567
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014400    .000000
  3  H    1.627582   1.013200    .000000
  4  N    1.988253   1.365200   1.931299    .000000
  5  C    2.557809   2.429461   2.854330   1.430600    .000000
  6  H    2.519584   1.934368   2.702287   1.012800   2.017689
  7  C    4.931002   5.111514   5.375580   4.241204   2.813700
  8  C    3.807186   3.663494   4.188796   2.454964   1.413200
  9  C    2.758164   2.944127   3.052023   2.482440   1.410300
 10  C    4.823489   4.837677   5.269181   3.729020   2.431539
 11  C    4.053531   4.323763   4.428861   3.748069   2.429912
 12  H    4.257895   3.967510   4.598074   2.687431   2.185496
 13  H    2.425094   2.705059   2.542113   2.745970   2.190319
 14  H    5.807087   5.787282   6.270375   4.608385   3.426421
 15  H    4.633025   5.004575   4.969899   4.635399   3.423954
 16  H    5.962931   6.190914   6.426625   5.339880   3.912700
              6          7          8          9         10
  6  H     .000000
  7  C    4.693529    .000000
  8  C    2.535884   2.419122    .000000
  9  C    3.291178   2.420934   2.428327    .000000
 10  C    3.915024   1.394639   1.390100   2.791058    .000000
 11  C    4.438249   1.393223   2.788791   1.392400   2.408291
 12  H    2.356487   3.411263   1.100700   3.432117   2.155793
 13  H    3.680495   3.406878   3.436753   1.099900   3.890570
 14  H    4.623603   2.164783   2.156385   3.891657   1.100600
 15  H    5.404401   2.163760   3.889390   2.157258   3.407411
 16  H    5.774385   1.099000   3.414371   3.416626   2.166903
             11         12         13         14         15
 11  C     .000000
 12  H    3.889402    .000000
 13  H    2.149869   4.358878    .000000
 14  H    3.407025   2.472694   4.991138    .000000
 15  H    1.100600   4.989998   2.461476   4.317508    .000000
 16  H    2.166348   4.314665   4.308889   2.496216   2.496306
             16
 16  H     .000000
                           Interatomic angles:
       H1-N2-H3=106.78         H1-N2-N4=112.51         H3-N2-N4=107.6669
       N2-N4-C5=120.66         N2-N4-H6=107.95         C5-N4-H6=110.1594
       N4-C5-C7=175.37         N4-C5-C8=119.37         C7-C5-C8= 59.2855
       N4-C5-C9=121.81         C7-C5-C9= 59.3579       C8-C5-C9=118.6424
      C5-C8-C10=120.31        C5-C9-C11=120.22        C5-C8-H12=120.26  
     C10-C8-H12=119.4275      C5-C9-H13=121.02       C11-C9-H13=118.7523
     C8-C10-H14=119.49       C9-C11-H15=119.38        C5-C7-H16=180.    
 Stoichiometry    C6H8N2
 Framework group  C1[X(C6H8N2)]
 Deg. of freedom   42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -2.514568     .829364    1.010755
    2          7          -2.816295     .290838     .205797
    3          1          -3.010741     .954984    -.534254
    4          7          -1.849507    -.560934    -.245395
    5          6           -.464023    -.248759    -.073357
    6          1          -2.048171   -1.482618     .124463
    7          6           2.292819     .300468     .049460
    8          6            .478307   -1.298868     .006768
    9          6            .005047    1.081215    -.082669
   10          6           1.838681   -1.018109     .060961
   11          6           1.371302    1.342924    -.022388
   12          1            .141539   -2.346732     .017187
   13          1           -.693219    1.928041    -.154009
   14          1           2.561078   -1.846578     .116655
   15          1           1.722286    2.385998    -.033700
   16          1           3.369610     .514990     .097432
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9868930      1.5092224      1.1749582
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-
 1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   160 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   160 basis functions      280 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       344.5605917859 Hartrees.
 One-electron integrals computed using PRISM.
 The smallest eigenvalue of the overlap matrix is  4.702D-04
 Projected INDO Guess.
 Warning!  Cutoffs for single-point calculations used.
 Requested convergence on RMS density matrix=1.00D-04 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-02.
 Requested convergence on             energy=5.00D-05.
 SCF Done:  E(RHF) =  -340.732957565     A.U. after    6 cycles
             Convg  =     .2264D-04             -V/T =  2.0024
             S**2   =    .0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -15.58953 -15.57907 -11.27963 -11.24043 -11.24039
 Alpha  occ. eigenvalues --  -11.23334 -11.23301 -11.22739  -1.30874  -1.14651
 Alpha  occ. eigenvalues --   -1.05947  -1.01086   -.96445   -.82458   -.80818
 Alpha  occ. eigenvalues --    -.71162   -.68962   -.66240   -.65198   -.60438
 Alpha  occ. eigenvalues --    -.59079   -.57963   -.51602   -.50527   -.48708
 Alpha  occ. eigenvalues --    -.43050   -.41910   -.33652   -.29558
 Alpha virt. eigenvalues --     .14009    .15437    .22336    .24111    .25302
 Alpha virt. eigenvalues --     .29677    .30332    .31728    .33550    .35091
 Alpha virt. eigenvalues --     .36634    .41826    .44604    .47573    .50779
 Alpha virt. eigenvalues --     .53214    .57157    .66636    .73690    .74991
 Alpha virt. eigenvalues --     .75803    .78017    .81678    .82956    .83625
 Alpha virt. eigenvalues --     .83905    .83957    .84483    .85572    .90557
 Alpha virt. eigenvalues --     .90851    .92613    .94949    .97654   1.00475
 Alpha virt. eigenvalues --    1.04717   1.06794   1.07184   1.08365   1.08807
 Alpha virt. eigenvalues --    1.12660   1.13226   1.14698   1.17141   1.18504
 Alpha virt. eigenvalues --    1.20553   1.21193   1.23395   1.26808   1.30772
 Alpha virt. eigenvalues --    1.32293   1.34728   1.42270   1.43679   1.50532
 Alpha virt. eigenvalues --    1.53563   1.56659   1.60673   1.64117   1.67673
 Alpha virt. eigenvalues --    1.69450   1.69815   1.70422   1.77964   1.91905
 Alpha virt. eigenvalues --    2.00649   2.05325   2.07693   2.08921   2.12341
 Alpha virt. eigenvalues --    2.18776   2.20480   2.21589   2.22487   2.27269
 Alpha virt. eigenvalues --    2.27356   2.30694   2.31314   2.35805   2.38164
 Alpha virt. eigenvalues --    2.42742   2.44450   2.53025   2.54680   2.55462
 Alpha virt. eigenvalues --    2.62662   2.64093   2.65153   2.67732   2.68829
 Alpha virt. eigenvalues --    2.69555   2.71725   2.72926   2.76242   2.77690
 Alpha virt. eigenvalues --    2.80231   2.82737   2.84866   2.86838   2.90635
 Alpha virt. eigenvalues --    2.91329   2.97486   3.00357   3.03375   3.04699
 Alpha virt. eigenvalues --    3.07449   3.08841   3.15252   3.19941   3.23441
 Alpha virt. eigenvalues --    3.38208   3.40335   3.46024   3.53008   3.57085
 Alpha virt. eigenvalues --    3.58076   3.67783   3.69944   3.75725   3.78258
 Alpha virt. eigenvalues --    3.85363   3.92485   4.26486   4.31107   4.55124
 Alpha virt. eigenvalues --    4.58480   4.59514   4.62831   4.85601   4.87084
 Alpha virt. eigenvalues --    5.24659
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .463623    .367661   -.043778   -.061186    .004937    .000343
  2  N     .367661   6.673227    .375533    .203471   -.065319   -.055657
  3  H    -.043778    .375533    .439627   -.060551   -.001811    .005501
  4  N    -.061186    .203471   -.060551   6.890529    .275455    .382735
  5  C     .004937   -.065319   -.001811    .275455   4.658438   -.048553
  6  H     .000343   -.055657    .005501    .382735   -.048553    .418467
  7  C    -.000019    .000000    .000001    .000208   -.028232    .000001
  8  C     .000978    .003852   -.000210   -.057066    .545110   -.003836
  9  C     .003212   -.004597    .001800   -.058937    .543692    .004922
 10  C    -.000033   -.000064    .000002    .002165   -.035991    .000030
 11  C    -.000109    .000255    .000049    .002011   -.037679   -.000062
 12  H     .000030    .000017   -.000002   -.002450   -.035778    .003465
 13  H     .001379    .005863    .000818   -.003949   -.034815    .000096
 14  H     .000000    .000001    .000000   -.000061    .001532   -.000005
 15  H     .000003    .000000   -.000001   -.000066    .001520    .000002
 16  H     .000000    .000000    .000000    .000003    .000370    .000000
              7          8          9         10         11         12
  1  H    -.000019    .000978    .003212   -.000033   -.000109    .000030
  2  N     .000000    .003852   -.004597   -.000064    .000255    .000017
  3  H     .000001   -.000210    .001800    .000002    .000049   -.000002
  4  N     .000208   -.057066   -.058937    .002165    .002011   -.002450
  5  C    -.028232    .545110    .543692   -.035991   -.037679   -.035778
  6  H     .000001   -.003836    .004922    .000030   -.000062    .003465
  7  C    4.863370   -.053486   -.053967    .549235    .557278    .002303
  8  C    -.053486   4.905901   -.035429    .551523   -.034170    .390042
  9  C    -.053967   -.035429   4.914309   -.034207    .543237    .002360
 10  C     .549235    .551523   -.034207   4.802466   -.044704   -.024371
 11  C     .557278   -.034170    .543237   -.044704   4.803172    .000202
 12  H     .002303    .390042    .002360   -.024371    .000202    .519156
 13  H     .002354    .002445    .387754    .000167   -.024497   -.000099
 14  H    -.028063   -.028337    .000369    .391091    .002290   -.002107
 15  H    -.027666    .000422   -.029236    .002241    .391406    .000009
 16  H     .392831    .002345    .002390   -.029268   -.029055   -.000113
             13         14         15         16
  1  H     .001379    .000000    .000003    .000000
  2  N     .005863    .000001    .000000    .000000
  3  H     .000818    .000000   -.000001    .000000
  4  N    -.003949   -.000061   -.000066    .000003
  5  C    -.034815    .001532    .001520    .000370
  6  H     .000096   -.000005    .000002    .000000
  7  C     .002354   -.028063   -.027666    .392831
  8  C     .002445   -.028337    .000422    .002345
  9  C     .387754    .000369   -.029236    .002390
 10  C     .000167    .391091    .002241   -.029268
 11  C    -.024497    .002290    .391406   -.029055
 12  H    -.000099   -.002107    .000009   -.000113
 13  H     .524779    .000010   -.002086   -.000116
 14  H     .000010    .513605   -.000117   -.001856
 15  H    -.002086   -.000117    .515083   -.001855
 16  H    -.000116   -.001856   -.001855    .518849
 Total atomic charges:
              1
  1  H     .262959
  2  N    -.504243
  3  H     .283023
  4  N    -.512309
  5  C     .257124
  6  H     .292551
  7  C    -.176147
  8  C    -.190082
  9  C    -.187672
 10  C    -.130279
 11  C    -.129624
 12  H     .147337
 13  H     .139898
 14  H     .151649
 15  H     .150341
 16  H     .145477
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .041738
  3  H     .000000
  4  N    -.219758
  5  C     .257124
  6  H     .000000
  7  C    -.030670
  8  C    -.042746
  9  C    -.047774
 10  C     .021370
 11  C     .020717
 12  H     .000000
 13  H     .000000
 14  H     .000000
 15  H     .000000
 16  H     .000000
 Sum of Mulliken charges=    .00000
 Electronic spatial extent (au):  <R**2>=   992.4071
 Charge=      .0000 electrons
 Dipole moment (Debye):
    X=      .6127    Y=      .6542    Z=      .7459  Tot=     1.1661
 Quadrupole moment (Debye-Ang):
   XX=   -48.7033   YY=   -40.1270   ZZ=   -51.5350
   XY=    -2.7975   XZ=     -.4433   YZ=    -1.0108
 Octapole moment (Debye-Ang**2):
  XXX=    21.9499  YYY=    -1.9387  ZZZ=     2.1763  XYY=    -7.9048
  XXY=     8.4664  XXZ=     -.9986  XZZ=    -9.5193  YZZ=     1.9226
  YYZ=     1.1079  XYZ=     1.6757
 Hexadecapole moment (Debye-Ang**3):
 XXXX=  -979.1254 YYYY=  -295.6181 ZZZZ=   -62.2222 XXXY=   -30.9015
 XXXZ=    18.6486 YYYX=     2.6889 YYYZ=    -2.8195 ZZZX=    -4.7338
 ZZZY=      .4588 XXYY=  -173.7592 XXZZ=  -170.8237 YYZZ=   -71.3364
 XXYZ=    -5.3639 YYXZ=    -1.7465 ZZXY=    -5.9368
 N-N= 3.445605917859D+02 E-N=-1.484050104861D+03  KE= 3.399148404936D+02
 Breneman (CHELPG) radii used.
 Generate Potential Derived Charges using the Breneman model, NDens= 1.
 Grid spacing=  .300 Box extension= 2.800
 NStep X,Y,Z=   41     36     25   Total possible points=       36900
 Number of Points to Fit=   11274

 **********************************************************************

            Electrostatic Properties Using The SCF Density

 **********************************************************************

       Atomic Center    1 is at  -2.514568   .829364  1.010755
       Atomic Center    2 is at  -2.816295   .290838   .205797
       Atomic Center    3 is at  -3.010741   .954984  -.534254
       Atomic Center    4 is at  -1.849507  -.560934  -.245395
       Atomic Center    5 is at   -.464023  -.248759  -.073357
       Atomic Center    6 is at  -2.048171 -1.482618   .124463
       Atomic Center    7 is at   2.292819   .300468   .049460
       Atomic Center    8 is at    .478307 -1.298868   .006768
       Atomic Center    9 is at    .005047  1.081215  -.082669
       Atomic Center   10 is at   1.838681 -1.018109   .060961
       Atomic Center   11 is at   1.371302  1.342924  -.022388
       Atomic Center   12 is at    .141539 -2.346732   .017187
       Atomic Center   13 is at   -.693219  1.928041  -.154009
       Atomic Center   14 is at   2.561078 -1.846578   .116655
       Atomic Center   15 is at   1.722286  2.385998  -.033700
       Atomic Center   16 is at   3.369610   .514990   .097432
   11274 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=    .00448 RRMS=    .32021:
 Charge=    .00000 Dipole=      .5356      .6550      .7075 Tot=     1.1029
              1
  1  H     .323984
  2  N    -.707943
  3  H     .367184
  4  N    -.557537
  5  C     .517274
  6  H     .391545
  7  C    -.245101
  8  C    -.406835
  9  C    -.304546
 10  C     .050596
 11  C    -.019374
 12  H     .138292
 13  H     .138057
 14  H     .093929
 15  H     .101361
 16  H     .119113
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom     -1.063033
    2 Atom    -18.322216
    3 Atom     -1.068293
    4 Atom    -18.308591
    5 Atom    -14.677579
    6 Atom     -1.060948
    7 Atom    -14.732137
    8 Atom    -14.724568
    9 Atom    -14.724827
   10 Atom    -14.719696
   11 Atom    -14.719518
   12 Atom     -1.102888
   13 Atom     -1.102951
   14 Atom     -1.106221
   15 Atom     -1.106145
   16 Atom     -1.112853
 -----------------------------------------------------------------
 1\1\GINC-PINHO\SP\RHF\6-31G(d,p)\C6H8N2\ \06-Apr-1900\0\\#N RHF/6-31G*
 * POP=CHELPG DENSITY=CURRENT\\fenilhidrazina, calculo de cargas\\0,1\H
 \N,1,1.0144\H,2,1.0132,1,106.78\N,2,1.3652,1,112.51,3,117.91,0\C,4,1.4
 306,2,120.66,1,330.93,0\H,4,1.0128,2,107.95,1,98.75,0\C,5,2.8137,4,175
 .37,2,224.69,0\C,5,1.4132,4,119.37,2,152.84,0\C,5,1.4103,4,121.81,2,32
 7.93,0\C,8,1.3901,5,120.31,4,174.59,0\C,9,1.3924,5,120.22,4,185.28,0\H
 ,8,1.1007,5,120.26,4,355.17,0\H,9,1.0999,5,121.02,4,4.26,0\H,10,1.1006
 ,8,119.49,5,180.39,0\H,11,1.1006,9,119.38,5,179.81,0\H,7,1.099,5,180.,
 4,23.22,0\\Version=IBM-RS6000-G94RevB.3\HF=-340.7329576\RMSD=2.264e-05
 \Dipole=0.0370667,0.1201283,-0.4412247\PG=C01 [X(C6H8N2)]\\@


 IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL 
 QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS.

                    -- EYRING, WALTER, & KIMBALL, 1944
 Job cpu time:  0 days  0 hours 16 minutes 59.4 seconds.
 File lengths (MBytes):  RWF=   25 Int=    0 D2E=    0 Chk=    2 Scr=    1
 Normal termination of Gaussian 94
 Thu Apr 6 15:32:10 EST 2000
