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/g94-12630.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     14282.
  
       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
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 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
 52.227-19.
  
 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;
 --------------------------------------
 nitrofenilhidrazina, 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     9     r10       5     a10       4     d10       0
 C     8     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       9     a14       5     d14       0
 H     11    r15       8     a15       5     d15       0
 N     7     r16       5     a16       4     d16       0
 O     16    r17       7     a17       5     d17       0
 O     16    r18       7     a18       5     d18       0
       Variables:
  r2                    1.0145                   
  r3                    1.0137                   
  a3                  107.05                     
  r4                    1.3622                   
  a4                  112.3                      
  d4                  118.39                     
  r5                    1.416                    
  a5                  122.44                     
  d5                  328.4                      
  r6                    1.0109                   
  a6                  109.04                     
  d6                  102.16                     
  r7                    2.8083                   
  a7                  175.31                     
  d7                  227.97                     
  r8                    1.4174                   
  a8                  119.21                     
  d8                  158.17                     
  r9                    1.4141                   
  a9                  122.02                     
  d9                  333.29                     
  r10                   1.3879                   
  a10                 120.7                      
  d10                 185.39                     
  r11                   1.3853                   
  a11                 120.8                      
  d11                 174.57                     
  r12                   1.1016                   
  a12                 120.21                     
  d12                 355.18                     
  r13                   1.1006                   
  a13                 121.06                     
  d13                   4.35                     
  r14                   1.1045                   
  a14                 120.07                     
  d14                 179.75                     
  r15                   1.1044                   
  a15                 120.21                     
  d15                 180.35                     
  r16                   1.4811                   
  a16                 180.1                      
  d16                 175.08                     
  r17                   1.2026                   
  a17                 119.04                     
  d17                 113.05                     
  r18                   1.2028                   
  a18                 119.01                     
  d18                 293.1                      
 ------------------------------------------------------------------------
                         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   1.014500(  1)
   3   3  H     2   1.013700(  2)   1  107.050( 18)
   4   4  N     2   1.362200(  3)   1  112.300( 19)   3  118.390( 34)   0
   5   5  C     4   1.416000(  4)   2  122.440( 20)   1  328.400( 35)   0
   6   6  H     4   1.010900(  5)   2  109.040( 21)   1  102.160( 36)   0
   7   7  C     5   2.808300(  6)   4  175.310( 22)   2  227.970( 37)   0
   8   8  C     5   1.417400(  7)   4  119.210( 23)   2  158.170( 38)   0
   9   9  C     5   1.414100(  8)   4  122.020( 24)   2  333.290( 39)   0
  10  10  C     9   1.387900(  9)   5  120.700( 25)   4  185.390( 40)   0
  11  11  C     8   1.385300( 10)   5  120.800( 26)   4  174.570( 41)   0
  12  12  H     8   1.101600( 11)   5  120.210( 27)   4  355.180( 42)   0
  13  13  H     9   1.100600( 12)   5  121.060( 28)   4    4.350( 43)   0
  14  14  H    10   1.104500( 13)   9  120.070( 29)   5  179.750( 44)   0
  15  15  H    11   1.104400( 14)   8  120.210( 30)   5  180.350( 45)   0
  16  16  N     7   1.481100( 15)   5  180.100( 31)   4  175.080( 46)   0
  17  17  O    16   1.202600( 16)   7  119.040( 32)   5  113.050( 47)   0
  18  18  O    16   1.202800( 17)   7  119.010( 33)   5  293.100( 48)   0
 ------------------------------------------------------------------------
                  Z-Matrix orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    1.014500
    3          1            .969147     .000000    1.311723
    4          7           -.599246    1.108744    1.531395
    5          6           -.566153    2.364490     .877896
    6          1          -1.529809     .865810    1.842768
    7          6           -.439235    4.947476    -.216922
    8          6          -1.553869    3.332338    1.188878
    9          6            .480293    2.724159    -.002598
   10          6            .545066    4.001350    -.541908
   11          6          -1.489165    4.608839     .654634
   12          1          -2.381839    3.080162    1.870343
   13          1           1.272956    2.007245    -.265352
   14          1           1.369325    4.272350   -1.225338
   15          1          -2.260894    5.357099     .908090
   16          7           -.371830    6.310716    -.791980
   17          8            .530467    6.585651   -1.537981
   18          8          -1.220907    7.110383    -.498162
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014500    .000000
  3  H    1.630909   1.013700    .000000
  4  N    1.983325   1.362200   1.933242    .000000
  5  C    2.584965   2.435160   2.852397   1.416000    .000000
  6  H    2.546711   1.943186   2.697484   1.010900   2.026242
  7  C    4.971670   5.117309   5.366360   4.221147   2.808300
  8  C    3.864249   3.680950   4.181528   2.443971   1.417400
  9  C    2.766176   2.947238   3.063897   2.475501   1.414100
 10  C    4.074501   4.327852   4.430191   3.738342   2.435151
 11  C    4.887489   4.856800   5.264642   3.716360   2.436985
 12  H    4.319576   3.986606   4.585691   2.679368   2.189487
 13  H    2.391623   2.699532   2.570700   2.746041   2.194757
 14  H    4.650750   5.014469   4.984957   4.635003   3.436509
 15  H    5.885132   5.815623   6.268540   4.604140   3.439297
 16  N    6.371077   6.574706   6.785935   5.701780   4.289399
 17  O    6.783626   7.082892   7.189162   6.379172   4.985703
 18  O    7.231620   7.371317   7.656995   6.365944   4.984550
              6          7          8          9         10
  6  H     .000000
  7  C    4.700178    .000000
  8  C    2.551845   2.413990    .000000
  9  C    3.301416   2.415493   2.434607    .000000
 10  C    4.452347   1.403432   2.801557   1.387900    .000000
 11  C    3.927286   1.405929   1.385300   2.804056   2.436976
 12  H    2.372777   3.408408   1.101600   3.438960   3.903116
 13  H    3.688162   3.402779   3.444067   1.100600   2.140738
 14  H    5.424276   2.177979   3.906037   2.163877   1.104500
 15  H    4.645405   2.179881   2.162957   3.908430   3.437144
 16  N    6.158718   1.481100   3.767193   3.769963   2.497280
 17  O    6.956348   2.317140   4.729086   4.155844   2.769655
 18  O    6.676082   2.316954   4.150975   4.730605   3.575845
             11         12         13         14         15
 11  C     .000000
 12  H    2.147480    .000000
 13  H    3.904353   4.366906    .000000
 14  H    3.437802   5.007573   2.462023    .000000
 15  H    1.104400   2.474874   5.008651   4.348182    .000000
 16  N    2.497501   4.643767   4.637081   2.715577   2.714439
 17  O    3.576906   5.690927   4.809644   2.480482   3.909513
 18  O    2.767423   4.816665   5.684679   3.910565   2.476514
             16         17         18
 16  N     .000000
 17  O    1.202600    .000000
 18  O    1.202800   2.103301    .000000
                           Interatomic angles:
       H1-N2-H3=107.05         H1-N2-N4=112.3          H3-N2-N4=108.0181
       N2-N4-C5=122.44         N2-N4-H6=109.04         C5-N4-H6=112.1346
       N4-C5-C7=175.31         N4-C5-C8=119.21         C7-C5-C8= 59.2681
       N4-C5-C9=122.02         C7-C5-C9= 59.3279       C8-C5-C9=118.5948
      C5-C9-C10=120.7         C5-C8-C11=120.8         C5-C8-H12=120.21  
     C11-C8-H12=118.9872      C5-C9-H13=121.06       C10-C9-H13=118.2321
     C9-C10-H14=120.07       C8-C11-H15=120.21        C5-C7-N16=179.9   
     C7-N16-O17=119.04       C7-N16-O18=119.01      O17-N16-O18=121.95  
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 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           3.603999   -1.084999     .970828
    2          7           3.937865    -.535993     .185757
    3          1           4.054607   -1.172974    -.594124
    4          7           3.049508     .427311    -.186339
    5          6           1.649548     .261917    -.052881
    6          1           3.363157    1.320187     .169071
    7          6          -1.146856     .008225    -.004743
    8          6            .818858    1.409409    -.005560
    9          6           1.040659   -1.014307    -.066485
   10          6           -.341349   -1.140307    -.045404
   11          6           -.560832    1.286089     .011835
   12          1           1.265032    2.416520     .007846
   13          1           1.646505   -1.932066    -.111092
   14          1           -.806013   -2.142196    -.060482
   15          1          -1.198923    2.186962     .042936
   16          7          -2.621815    -.124520     .018287
   17          8          -3.109262   -1.223837     .006244
   18          8          -3.296667     .870691     .047570
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5792572       .5641372       .4896630
 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,N-
 14,O-16,O-16
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   200 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.
   200 basis functions      357 primitive gaussians
    40 alpha electrons       40 beta electrons
       nuclear repulsion energy       580.8409210111 Hartrees.
 One-electron integrals computed using PRISM.
 The smallest eigenvalue of the overlap matrix is  4.224D-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) =  -544.204271366     A.U. after    7 cycles
             Convg  =     .2155D-04             -V/T =  2.0028
             S**2   =    .0000

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --  -20.59297 -20.59289 -15.85081 -15.62152 -15.60473
 Alpha  occ. eigenvalues --  -11.32256 -11.30319 -11.28570 -11.28444 -11.26488
 Alpha  occ. eigenvalues --  -11.26477  -1.61776  -1.39785  -1.33933  -1.19147
 Alpha  occ. eigenvalues --   -1.11117  -1.05101  -1.03513   -.93202   -.86024
 Alpha  occ. eigenvalues --    -.82078   -.77321   -.73772   -.72334   -.71938
 Alpha  occ. eigenvalues --    -.71248   -.68929   -.64453   -.62696   -.61587
 Alpha  occ. eigenvalues --    -.59608   -.54505   -.52217   -.48517   -.47574
 Alpha  occ. eigenvalues --    -.46335   -.44597   -.44193   -.37161   -.33031
 Alpha virt. eigenvalues --     .06576    .11116    .17855    .20278    .22220
 Alpha virt. eigenvalues --     .23408    .28234    .29280    .30255    .33674
 Alpha virt. eigenvalues --     .34594    .36287    .39699    .41032    .45620
 Alpha virt. eigenvalues --     .48119    .51846    .53407    .55572    .60069
 Alpha virt. eigenvalues --     .69306    .70242    .70784    .72041    .76982
 Alpha virt. eigenvalues --     .77393    .79443    .79991    .80247    .80278
 Alpha virt. eigenvalues --     .80637    .85955    .87538    .88163    .90004
 Alpha virt. eigenvalues --     .92872    .93782    .95319    .97043   1.00916
 Alpha virt. eigenvalues --    1.01780   1.02743   1.03995   1.05322   1.05857
 Alpha virt. eigenvalues --    1.06060   1.08277   1.11257   1.11988   1.12986
 Alpha virt. eigenvalues --    1.16283   1.17128   1.19127   1.20820   1.22693
 Alpha virt. eigenvalues --    1.23789   1.24390   1.27422   1.28641   1.29515
 Alpha virt. eigenvalues --    1.32678   1.38157   1.39119   1.43769   1.45144
 Alpha virt. eigenvalues --    1.47432   1.52013   1.53726   1.55960   1.60542
 Alpha virt. eigenvalues --    1.62363   1.63425   1.64598   1.66264   1.66825
 Alpha virt. eigenvalues --    1.69754   1.70646   1.77156   1.89887   1.96776
 Alpha virt. eigenvalues --    1.98367   1.98725   2.00126   2.05221   2.06800
 Alpha virt. eigenvalues --    2.07073   2.11184   2.12136   2.14804   2.17434
 Alpha virt. eigenvalues --    2.17833   2.19635   2.21014   2.23692   2.24104
 Alpha virt. eigenvalues --    2.25683   2.30101   2.33188   2.35168   2.38896
 Alpha virt. eigenvalues --    2.40257   2.42222   2.43552   2.50183   2.50845
 Alpha virt. eigenvalues --    2.51280   2.52043   2.59748   2.60581   2.62713
 Alpha virt. eigenvalues --    2.66386   2.67863   2.68434   2.70452   2.71300
 Alpha virt. eigenvalues --    2.72243   2.78010   2.80342   2.83392   2.84842
 Alpha virt. eigenvalues --    2.87454   2.88533   2.90860   2.91376   2.98107
 Alpha virt. eigenvalues --    3.00327   3.02526   3.03556   3.06018   3.07459
 Alpha virt. eigenvalues --    3.12439   3.14685   3.17017   3.22539   3.24306
 Alpha virt. eigenvalues --    3.30185   3.34724   3.40080   3.43840   3.47819
 Alpha virt. eigenvalues --    3.51708   3.55181   3.65201   3.66044   3.69559
 Alpha virt. eigenvalues --    3.75483   3.82885   3.89477   4.14220   4.15896
 Alpha virt. eigenvalues --    4.27663   4.33262   4.44428   4.51441   4.55256
 Alpha virt. eigenvalues --    4.57582   4.62169   4.82156   4.84811   5.21041
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .450830    .371930   -.042203   -.061439    .003534    .000765
  2  N     .371930   6.653276    .375612    .202792   -.062765   -.052078
  3  H    -.042203    .375612    .430173   -.060046   -.001504    .004927
  4  N    -.061439    .202792   -.060046   6.889234    .285409    .383878
  5  C     .003534   -.062765   -.001504    .285409   4.624838   -.045867
  6  H     .000765   -.052078    .004927    .383878   -.045867    .397726
  7  C    -.000016   -.000009    .000000    .000135   -.025895   -.000008
  8  C     .000821    .003719   -.000190   -.057649    .526388   -.003057
  9  C     .002278   -.003651    .001865   -.057265    .528160    .004471
 10  C    -.000072    .000335    .000053    .002170   -.037047   -.000047
 11  C    -.000022   -.000056    .000002    .002166   -.035341    .000027
 12  H     .000025    .000006   -.000002   -.002105   -.033344    .003175
 13  H     .001323    .006049    .000826   -.003785   -.032021    .000093
 14  H     .000003    .000001   -.000001   -.000050    .001273    .000001
 15  H     .000000    .000001    .000000   -.000045    .001315   -.000003
 16  N     .000000    .000000    .000000    .000000   -.000077    .000000
 17  O     .000000    .000000    .000000    .000000   -.000004    .000000
 18  O     .000000    .000000    .000000    .000000   -.000005    .000000
              7          8          9         10         11         12
  1  H    -.000016    .000821    .002278   -.000072   -.000022    .000025
  2  N    -.000009    .003719   -.003651    .000335   -.000056    .000006
  3  H     .000000   -.000190    .001865    .000053    .000002   -.000002
  4  N     .000135   -.057649   -.057265    .002170    .002166   -.002105
  5  C    -.025895    .526388    .528160   -.037047   -.035341   -.033344
  6  H    -.000008   -.003057    .004471   -.000047    .000027    .003175
  7  C    4.918357   -.048067   -.048936    .537695    .528346    .001241
  8  C    -.048067   4.944687   -.033186   -.032416    .531887    .390409
  9  C    -.048936   -.033186   4.955288    .521067   -.032603    .002221
 10  C     .537695   -.032416    .521067   4.808817   -.043956    .000267
 11  C     .528346    .531887   -.032603   -.043956   4.808541   -.020462
 12  H     .001241    .390409    .002221    .000267   -.020462    .490869
 13  H     .001227    .002323    .387836   -.020502    .000225   -.000089
 14  H    -.018522    .000164   -.024051    .381851    .002297    .000007
 15  H    -.018883   -.023374    .000115    .002364    .381685   -.001682
 16  N     .252297    .001831    .001884   -.044635   -.044226   -.000049
 17  O    -.088606   -.000019    .000723    .005634    .003677    .000000
 18  O    -.088322    .000722   -.000018    .003703    .005533    .000000
             13         14         15         16         17         18
  1  H     .001323    .000003    .000000    .000000    .000000    .000000
  2  N     .006049    .000001    .000001    .000000    .000000    .000000
  3  H     .000826   -.000001    .000000    .000000    .000000    .000000
  4  N    -.003785   -.000050   -.000045    .000000    .000000    .000000
  5  C    -.032021    .001273    .001315   -.000077   -.000004   -.000005
  6  H     .000093    .000001   -.000003    .000000    .000000    .000000
  7  C     .001227   -.018522   -.018883    .252297   -.088606   -.088322
  8  C     .002323    .000164   -.023374    .001831   -.000019    .000722
  9  C     .387836   -.024051    .000115    .001884    .000723   -.000018
 10  C    -.020502    .381851    .002364   -.044635    .005634    .003703
 11  C     .000225    .002297    .381685   -.044226    .003677    .005533
 12  H    -.000089    .000007   -.001682   -.000049    .000000    .000000
 13  H     .497225   -.001655    .000007   -.000050    .000000    .000000
 14  H    -.001655    .435101   -.000081   -.004576    .007957    .000061
 15  H     .000007   -.000081    .434113   -.004586    .000058    .007863
 16  N    -.000050   -.004576   -.004586   5.670447    .334540    .333877
 17  O     .000000    .007957    .000058    .334540   8.321018   -.113474
 18  O     .000000    .000061    .007863    .333877   -.113474   8.320616
 Total atomic charges:
              1
  1  H     .272244
  2  N    -.495162
  3  H     .290488
  4  N    -.523399
  5  C     .302954
  6  H     .305998
  7  C     .097967
  8  C    -.204995
  9  C    -.206198
 10  C    -.085280
 11  C    -.087718
 12  H     .169514
 13  H     .160970
 14  H     .220220
 15  H     .221134
 16  N     .503324
 17  O    -.471504
 18  O    -.470557
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .067570
  3  H     .000000
  4  N    -.217401
  5  C     .302954
  6  H     .000000
  7  C     .097967
  8  C    -.035481
  9  C    -.045228
 10  C     .134940
 11  C     .133416
 12  H     .000000
 13  H     .000000
 14  H     .000000
 15  H     .000000
 16  N     .503324
 17  O    -.471504
 18  O    -.470557
 Sum of Mulliken charges=    .00000
 Electronic spatial extent (au):  <R**2>=  2126.9628
 Charge=      .0000 electrons
 Dipole moment (Debye):
    X=     5.4153    Y=     -.1250    Z=      .5413  Tot=     5.4437
 Quadrupole moment (Debye-Ang):
   XX=   -82.8705   YY=   -55.5772   ZZ=   -64.6489
   XY=    -3.6568   XZ=     1.4345   YZ=      .8929
 Octapole moment (Debye-Ang**2):
  XXX=    35.7387  YYY=     2.1732  ZZZ=     2.3207  XYY=    22.4700
  XXY=    -6.7987  XXZ=     -.5770  XZZ=    -5.6885  YZZ=    -3.7683
  YYZ=      .9162  XYZ=     3.3060
 Hexadecapole moment (Debye-Ang**3):
 XXXX= -2591.7661 YYYY=  -374.4023 ZZZZ=   -68.8312 XXXY=   -41.5590
 XXXZ=   -15.7342 YYYX=    -8.1824 YYYZ=     2.5057 ZZZX=     4.6841
 ZZZY=     -.4149 XXYY=  -394.1379 XXZZ=  -351.8272 YYZZ=   -86.2710
 XXYZ=    12.3574 YYXZ=     2.9967 ZZXY=    -7.9036
 N-N= 5.808409210111D+02 E-N=-2.436230899850D+03  KE= 5.426716916031D+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=   45     35     25   Total possible points=       39375
 Number of Points to Fit=   12011

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

            Electrostatic Properties Using The SCF Density

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

       Atomic Center    1 is at   3.603999 -1.084999   .970828
       Atomic Center    2 is at   3.937865  -.535993   .185757
       Atomic Center    3 is at   4.054607 -1.172974  -.594124
       Atomic Center    4 is at   3.049508   .427311  -.186339
       Atomic Center    5 is at   1.649548   .261917  -.052881
       Atomic Center    6 is at   3.363157  1.320187   .169071
       Atomic Center    7 is at  -1.146856   .008225  -.004743
       Atomic Center    8 is at    .818858  1.409409  -.005560
       Atomic Center    9 is at   1.040659 -1.014307  -.066485
       Atomic Center   10 is at   -.341349 -1.140307  -.045404
       Atomic Center   11 is at   -.560832  1.286089   .011835
       Atomic Center   12 is at   1.265032  2.416520   .007846
       Atomic Center   13 is at   1.646505 -1.932066  -.111092
       Atomic Center   14 is at   -.806013 -2.142196  -.060482
       Atomic Center   15 is at  -1.198923  2.186962   .042936
       Atomic Center   16 is at  -2.621815  -.124520   .018287
       Atomic Center   17 is at  -3.109262 -1.223837   .006244
       Atomic Center   18 is at  -3.296667   .870691   .047570
   12011 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=    .00400 RRMS=    .18318:
 Charge=    .00000 Dipole=     5.5567     -.1387      .5159 Tot=     5.5823
              1
  1  H     .337910
  2  N    -.708674
  3  H     .370059
  4  N    -.520146
  5  C     .542653
  6  H     .394218
  7  C    -.140787
  8  C    -.423279
  9  C    -.309359
 10  C    -.022712
 11  C     .056976
 12  H     .153822
 13  H     .149462
 14  H     .142428
 15  H     .136885
 16  N     .778517
 17  O    -.464485
 18  O    -.473488
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom     -1.038003
    2 Atom    -18.296726
    3 Atom     -1.043622
    4 Atom    -18.275475
    5 Atom    -14.634695
    6 Atom     -1.028418
    7 Atom    -14.653406
    8 Atom    -14.692724
    9 Atom    -14.692644
   10 Atom    -14.674528
   11 Atom    -14.675830
   12 Atom     -1.073301
   13 Atom     -1.072761
   14 Atom     -1.068340
   15 Atom     -1.069293
   16 Atom    -18.049462
   17 Atom    -22.291325
   18 Atom    -22.291266
 -----------------------------------------------------------------
 1\1\GINC-PINHO\SP\RHF\6-31G(d,p)\C6H7N3O2\ \06-Apr-1900\0\\#N RHF/6-31
 G** POP=CHELPG DENSITY=CURRENT\\nitrofenilhidrazina, Calculo de cargas
 \\0,1\H\N,1,1.0145\H,2,1.0137,1,107.05\N,2,1.3622,1,112.3,3,118.39,0\C
 ,4,1.416,2,122.44,1,328.4,0\H,4,1.0109,2,109.04,1,102.16,0\C,5,2.8083,
 4,175.31,2,227.97,0\C,5,1.4174,4,119.21,2,158.17,0\C,5,1.4141,4,122.02
 ,2,333.29,0\C,9,1.3879,5,120.7,4,185.39,0\C,8,1.3853,5,120.8,4,174.57,
 0\H,8,1.1016,5,120.21,4,355.18,0\H,9,1.1006,5,121.06,4,4.35,0\H,10,1.1
 045,9,120.07,5,179.75,0\H,11,1.1044,8,120.21,5,180.35,0\N,7,1.4811,5,1
 80.1,4,175.08,0\O,16,1.2026,7,119.04,5,113.05,0\O,16,1.2028,7,119.01,5
 ,293.1,0\\Version=IBM-RS6000-G94RevB.3\HF=-544.2042714\RMSD=2.155e-05\
 Dipole=-0.0387331,-2.0797822,0.5097426\PG=C01 [X(C6H7N3O2)]\\@


 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 31 minutes 53.3 seconds.
 File lengths (MBytes):  RWF=   36 Int=    0 D2E=    0 Chk=    3 Scr=    1
 Normal termination of Gaussian 94
 Thu Apr 6 16:43:06 EST 2000
