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/g94-12648.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     14196.
  
       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 AM1 OPT
 ----------
 1/14=-1,18=20,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5/2;
 3/5=2,11=9,12=1,25=1,30=1/1;
 4/5=3,11=1,20=5,22=1,24=1,35=1/1,2;
 6/7=2,8=2,9=2,10=2/1;
 7//16;
 1/14=-1/3(1);
 99//99;
 2/9=110/2;
 3/5=2,11=9,12=1,25=1,30=1/1;
 4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2;
 7//16;
 1/14=-1/3(-4);
 6/7=2,8=2,9=2,10=2/1;
 99//99;
 --------------
 fenilhidrazina
 --------------
 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     7     r10       5     a10       4     d10       0
 C     7     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       7     a14       5     d14       0
 H     11    r15       7     a15       5     d15       0
 H     7     r16       5     a16       4     d16       0
       Variables:
  r2                    1.082                    
  r3                    1.0811                   
  a3                  109.81                     
  r4                    1.4573                   
  a4                  111.21                     
  d4                  122.35                     
  r5                    1.4177                   
  a5                  111.9                      
  d5                  300.45                     
  r6                    1.0821                   
  a6                  110.69                     
  d6                   64.8                      
  r7                    2.7994                   
  a7                  180.1                      
  d7                  268.89                     
  r8                    1.3994                   
  a8                  120.68                     
  d8                   78.05                     
  r9                    1.3977                   
  a9                  119.57                     
  d9                  258.02                     
  r10                   1.3979                   
  a10                  59.98                     
  d10                 349.07                     
  r11                   1.398                    
  a11                  59.97                     
  d11                 169.16                     
  r12                   1.0852                   
  a12                 120.16                     
  d12                   0.2                      
  r13                   1.0852                   
  a13                 119.71                     
  d13                 359.91                     
  r14                   1.0857                   
  a14                 120.03                     
  d14                 179.99                     
  r15                   1.0857                   
  a15                 119.97                     
  d15                 180.06                     
  r16                   1.0857                   
  a16                 180.1                      
  d16                  77.48                     

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  1.082          estimate D2E/DX2             !
 ! R2    R(3,2)                  1.0811         estimate D2E/DX2             !
 ! R3    R(4,2)                  1.4573         estimate D2E/DX2             !
 ! R4    R(5,4)                  1.4177         estimate D2E/DX2             !
 ! R5    R(6,4)                  1.0821         estimate D2E/DX2             !
 ! R6    R(8,5)                  1.3994         estimate D2E/DX2             !
 ! R7    R(9,5)                  1.3977         estimate D2E/DX2             !
 ! R8    R(10,7)                 1.3979         estimate D2E/DX2             !
 ! R9    R(10,8)                 1.384          estimate D2E/DX2             !
 ! R10   R(11,7)                 1.398          estimate D2E/DX2             !
 ! R11   R(11,9)                 1.4121         estimate D2E/DX2             !
 ! R12   R(12,8)                 1.0852         estimate D2E/DX2             !
 ! R13   R(13,9)                 1.0852         estimate D2E/DX2             !
 ! R14   R(14,10)                1.0857         estimate D2E/DX2             !
 ! R15   R(15,11)                1.0857         estimate D2E/DX2             !
 ! R16   R(16,7)                 1.0857         estimate D2E/DX2             !
 ! A1    A(1,2,3)              109.81           estimate D2E/DX2             !
 ! A2    A(1,2,4)              111.21           estimate D2E/DX2             !
 ! A3    A(3,2,4)              110.2863         estimate D2E/DX2             !
 ! A4    A(2,4,5)              111.9            estimate D2E/DX2             !
 ! A5    A(2,4,6)              110.69           estimate D2E/DX2             !
 ! A6    A(5,4,6)              110.9764         estimate D2E/DX2             !
 ! A7    A(4,5,8)              120.68           estimate D2E/DX2             !
 ! A8    A(4,5,9)              119.57           estimate D2E/DX2             !
 ! A9    A(8,5,9)              119.75           estimate D2E/DX2             !
 ! A10   A(5,8,10)             121.1123         estimate D2E/DX2             !
 ! A11   A(7,10,8)             119.6857         estimate D2E/DX2             !
 ! A12   A(10,7,11)            119.9499         estimate D2E/DX2             !
 ! A13   A(5,9,11)             119.2082         estimate D2E/DX2             !
 ! A14   A(7,11,9)             120.2936         estimate D2E/DX2             !
 ! A15   A(5,8,12)             120.16           estimate D2E/DX2             !
 ! A16   A(10,8,12)            118.7275         estimate D2E/DX2             !
 ! A17   A(5,9,13)             119.71           estimate D2E/DX2             !
 ! A18   A(11,9,13)            121.0818         estimate D2E/DX2             !
 ! A19   A(7,10,14)            120.03           estimate D2E/DX2             !
 ! A20   A(8,10,14)            120.2842         estimate D2E/DX2             !
 ! A21   A(7,11,15)            119.97           estimate D2E/DX2             !
 ! A22   A(9,11,15)            119.7363         estimate D2E/DX2             !
 ! A23   A(10,7,16)            120.0227         estimate D2E/DX2             !
 ! A24   A(11,7,16)            120.027          estimate D2E/DX2             !
 ! D1    D(5,4,2,1)            -59.55           estimate D2E/DX2             !
 ! D2    D(5,4,2,3)             62.5241         estimate D2E/DX2             !
 ! D3    D(6,4,2,1)             64.8            estimate D2E/DX2             !
 ! D4    D(6,4,2,3)           -173.1259         estimate D2E/DX2             !
 ! D5    D(8,5,4,2)             78.05           estimate D2E/DX2             !
 ! D6    D(8,5,4,6)            -46.1401         estimate D2E/DX2             !
 ! D7    D(9,5,4,2)           -101.98           estimate D2E/DX2             !
 ! D8    D(9,5,4,6)            133.8299         estimate D2E/DX2             !
 ! D9    D(10,8,5,4)          -179.9414         estimate D2E/DX2             !
 ! D10   D(10,8,5,9)             0.0887         estimate D2E/DX2             !
 ! D11   D(12,8,5,4)             0.2            estimate D2E/DX2             !
 ! D12   D(12,8,5,9)          -179.7699         estimate D2E/DX2             !
 ! D13   D(11,9,5,4)           179.9973         estimate D2E/DX2             !
 ! D14   D(11,9,5,8)            -0.027          estimate D2E/DX2             !
 ! D15   D(13,9,5,4)            -0.09           estimate D2E/DX2             !
 ! D16   D(13,9,5,8)           179.8803         estimate D2E/DX2             !
 ! D17   D(8,10,7,11)            0.1687         estimate D2E/DX2             !
 ! D18   D(8,10,7,16)          179.9634         estimate D2E/DX2             !
 ! D19   D(14,10,7,11)        -179.9201         estimate D2E/DX2             !
 ! D20   D(14,10,7,16)          -0.1255         estimate D2E/DX2             !
 ! D21   D(7,10,8,5)            -0.1594         estimate D2E/DX2             !
 ! D22   D(7,10,8,12)          179.7012         estimate D2E/DX2             !
 ! D23   D(14,10,8,5)          179.9296         estimate D2E/DX2             !
 ! D24   D(14,10,8,12)          -0.2098         estimate D2E/DX2             !
 ! D25   D(9,11,7,10)           -0.1092         estimate D2E/DX2             !
 ! D26   D(9,11,7,16)         -179.9038         estimate D2E/DX2             !
 ! D27   D(15,11,7,10)         179.9701         estimate D2E/DX2             !
 ! D28   D(15,11,7,16)           0.1755         estimate D2E/DX2             !
 ! D29   D(7,11,9,5)             0.0383         estimate D2E/DX2             !
 ! D30   D(7,11,9,13)         -179.8677         estimate D2E/DX2             !
 ! D31   D(15,11,9,5)          179.9592         estimate D2E/DX2             !
 ! D32   D(15,11,9,13)           0.0532         estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  82 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    1.082000
    3          1           1.017122     .000000    1.448387
    4          7           -.726964    1.147725    1.609233
    5          6           -.161829    2.374696    1.179074
    6          1          -1.774926    1.090439    1.345727
    7          6            .951250    4.797393     .325705
    8          6           -.403881    2.858780    -.111428
    9          6            .644605    3.107196    2.054673
   10          6            .144194    4.054759    -.541059
   11          6           1.203559    4.328347    1.618276
   12          1          -1.032015    2.297333    -.795449
   13          1            .830295    2.732156    3.055934
   14          1           -.051547    4.417162   -1.545596
   15          1           1.830720    4.904622    2.291568
   16          1           1.384489    5.736075    -.005843
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.082000    .000000
  3  H    1.769848   1.081100    .000000
  4  N    2.106034   1.457300   2.094035    .000000
  5  C    2.656235   2.382182   2.664889   1.417700    .000000
  6  H    2.480000   2.099755   2.999188   1.082100   2.068616
  7  C    4.901626   4.948923   4.927447   4.217099   2.799400
  8  C    2.889318   3.124102   3.553153   2.448012   1.399400
  9  C    3.780458   3.319077   3.187635   2.432929   1.397700
 10  C    4.093239   4.369918   4.600105   3.719344   2.423864
 11  C    4.775140   4.524459   4.335690   3.720666   2.423620
 12  H    2.641124   3.141275   3.809397   2.682750   2.159154
 13  H    4.182439   3.471380   3.175498   2.651117   2.152833
 14  H    4.680047   5.139867   5.442178   4.593294   3.407000
 15  H    5.714729   5.373072   5.042639   4.595825   3.407113
 16  H    5.900797   6.000231   5.928937   5.302797   3.885099
              6          7          8          9         10
  6  H     .000000
  7  C    4.713171    .000000
  8  C    2.670223   2.405345    .000000
  9  C    3.228629   2.437238   2.419303    .000000
 10  C    4.003770   1.397900   1.383956   2.808222    .000000
 11  C    4.407914   1.398000   2.781253   1.412120   2.420709
 12  H    2.567712   3.382399   1.085200   3.404427   2.129959
 13  H    3.522388   3.425490   3.401677   1.085200   3.893375
 14  H    4.732533   2.156837   2.146982   3.893915   1.085700
 15  H    5.333225   2.156289   3.866949   2.166501   3.404469
 16  H    5.778458   1.085700   3.389431   3.421134   2.156759
             11         12         13         14         15
 11  C     .000000
 12  H    3.866378    .000000
 13  H    2.180370   4.300049    .000000
 14  H    3.404889   2.453102   4.979053    .000000
 15  H    1.085700   4.952057   2.510919   4.301671    .000000
 16  H    2.156895   4.276437   4.324944   2.484466   2.483653
             16
 16  H     .000000
 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           2.481873    1.042255    1.021022
    2          7           2.670464     .052406     .626870
    3          1           2.458555    -.689861    1.383780
    4          7           1.872988    -.200733    -.566309
    5          6            .483299    -.099420    -.304823
    6          1           2.165419     .462840   -1.369487
    7          6          -2.260627     .105410     .210496
    8          6           -.134255    1.152001    -.200448
    9          6           -.276138   -1.262624    -.150629
   10          6          -1.489888    1.261326     .055760
   11          6          -1.659728   -1.152818     .109567
   12          1            .448308    2.059377    -.322708
   13          1            .203059   -2.232748    -.233633
   14          1          -1.954968    2.239150     .135174
   15          1          -2.257935   -2.050787     .230172
   16          1          -3.324464     .184813     .412215
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.6292325      1.5352582      1.2549774
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.0161971140 Hartrees.
 Simple Huckel Guess.
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.16D-01 DiagD=T ESCF=    132.871009 Diff= 8.95D+00 RMSDP= 2.29D-01.
 It=  2 PL= 9.35D-02 DiagD=T ESCF=     40.535683 Diff=-9.23D+00 RMSDP= 9.16D-03.
 It=  3 PL= 5.36D-02 DiagD=F ESCF=     30.919794 Diff=-9.62D-01 RMSDP= 7.87D-03.
 It=  4 PL= 2.23D-02 DiagD=F ESCF=     26.713160 Diff=-4.21D-01 RMSDP= 1.65D-03.
 It=  5 PL= 1.25D-02 DiagD=F ESCF=     28.114212 Diff= 1.40D-01 RMSDP= 9.42D-04.
 It=  6 PL= 7.85D-03 DiagD=F ESCF=     28.041358 Diff=-7.29D-03 RMSDP= 1.60D-03.
 It=  7 PL= 3.70D-04 DiagD=F ESCF=     27.912790 Diff=-1.29D-02 RMSDP= 5.24D-05.
 It=  8 PL= 1.19D-04 DiagD=F ESCF=     27.994195 Diff= 8.14D-03 RMSDP= 1.63D-05.
 It=  9 PL= 6.74D-05 DiagD=F ESCF=     27.994169 Diff=-2.59D-06 RMSDP= 1.40D-05.
 It= 10 PL= 2.22D-05 DiagD=F ESCF=     27.994157 Diff=-1.27D-06 RMSDP= 2.33D-06.
 It= 11 PL= 1.29D-05 DiagD=F ESCF=     27.994161 Diff= 4.53D-07 RMSDP= 1.47D-06.
 Energy=     .102878648406 NIter=  12.
 Dipole moment=  -.768379   .501788   .380011

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.46344  -1.32143  -1.16536  -1.13737  -1.00095
 Alpha  occ. eigenvalues --    -.86605   -.82596   -.66765   -.63307   -.61596
 Alpha  occ. eigenvalues --    -.58505   -.56570   -.55092   -.53002   -.49257
 Alpha  occ. eigenvalues --    -.46586   -.45327   -.39422   -.36684   -.36328
 Alpha  occ. eigenvalues --    -.35301
 Alpha virt. eigenvalues --     .00534    .01083    .08701    .09800    .12518
 Alpha virt. eigenvalues --     .13986    .14205    .14765    .15661    .16146
 Alpha virt. eigenvalues --     .16942    .18166    .18963    .19461    .19507
 Alpha virt. eigenvalues --     .19985    .21038    .21751    .23594
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .657966    .243934   -.036496   -.010639   -.006734   -.004151
  2  N     .243934   4.648419    .255498    .221306   -.016211   -.012823
  3  H    -.036496    .255498    .582295   -.012060   -.003305    .003259
  4  N    -.010639    .221306   -.012060   4.576060    .268371    .256328
  5  C    -.006734   -.016211   -.003305    .268371   3.108532   -.034543
  6  H    -.004151   -.012823    .003259    .256328   -.034543    .557813
  7  C    -.000005    .000003   -.000001   -.000005   -.008648    .000007
  8  C     .001172   -.001206    .000061   -.021421    .442103   -.005215
  9  C    -.000052    .000201    .000025   -.021400    .461384    .002610
 10  C    -.000070   -.000002   -.000009    .000536   -.040065    .000042
 11  C    -.000005   -.000017   -.000013    .000517   -.040797   -.000129
 12  H    -.000628    .000007    .000022   -.001012   -.038637    .000314
 13  H     .000021   -.000015   -.000051   -.000360   -.037616   -.000074
 14  H     .000010    .000000    .000000   -.000023    .002187   -.000008
 15  H     .000000    .000001    .000000   -.000022    .002169    .000009
 16  H     .000000    .000000    .000000    .000002   -.000065   -.000001
              7          8          9         10         11         12
  1  H    -.000005    .001172   -.000052   -.000070   -.000005   -.000628
  2  N     .000003   -.001206    .000201   -.000002   -.000017    .000007
  3  H    -.000001    .000061    .000025   -.000009   -.000013    .000022
  4  N    -.000005   -.021421   -.021400    .000536    .000517   -.001012
  5  C    -.008648    .442103    .461384   -.040065   -.040797   -.038637
  6  H     .000007   -.005215    .002610    .000042   -.000129    .000314
  7  C    3.058235   -.042520   -.038840    .456221    .462323    .002337
  8  C    -.042520   3.103494   -.049569    .467157   -.008081    .377230
  9  C    -.038840   -.049569   3.008715   -.006993    .456662    .001974
 10  C     .456221    .467157   -.006993   3.045162   -.040904   -.039868
 11  C     .462323   -.008081    .456662   -.040904   3.059793   -.000030
 12  H     .002337    .377230    .001974   -.039868   -.000030    .512109
 13  H     .002014    .002049    .374995   -.000036   -.036185   -.000108
 14  H    -.038590   -.039771   -.000111    .379521    .002190   -.003361
 15  H    -.038966   -.000094   -.037678    .002207    .377622    .000016
 16  H     .378467    .002267    .002132   -.038844   -.038686   -.000107
             13         14         15         16
  1  H     .000021    .000010    .000000    .000000
  2  N    -.000015    .000000    .000001    .000000
  3  H    -.000051    .000000    .000000    .000000
  4  N    -.000360   -.000023   -.000022    .000002
  5  C    -.037616    .002187    .002169   -.000065
  6  H    -.000074   -.000008    .000009   -.000001
  7  C     .002014   -.038590   -.038966    .378467
  8  C     .002049   -.039771   -.000094    .002267
  9  C     .374995   -.000111   -.037678    .002132
 10  C    -.000036    .379521    .002207   -.038844
 11  C    -.036185    .002190    .377622   -.038686
 12  H    -.000108   -.003361    .000016   -.000107
 13  H     .479563    .000015   -.002462   -.000095
 14  H     .000015    .503610   -.000108   -.002734
 15  H    -.002462   -.000108    .500099   -.002711
 16  H    -.000095   -.002734   -.002711    .503105
 Total atomic charges:
              1
  1  H     .155675
  2  N    -.339095
  3  H     .210774
  4  N    -.256179
  5  C    -.058127
  6  H     .236564
  7  C    -.192032
  8  C    -.227658
  9  C    -.154056
 10  C    -.184053
 11  C    -.194259
 12  H     .189743
 13  H     .218343
 14  H     .197172
 15  H     .199917
 16  H     .197270
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .027354
  3  H     .000000
  4  N    -.019615
  5  C    -.058127
  6  H     .000000
  7  C     .005238
  8  C    -.037915
  9  C     .064287
 10  C     .013120
 11  C     .005659
 12  H     .000000
 13  H     .000000
 14  H     .000000
 15  H     .000000
 16  H     .000000
 Sum of Mulliken charges=    .00000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .007603977     .006888380     .048905711
    2          7           -.019737177     .039321062     .000776788
    3          1           -.049086901     .010416069    -.020136265
    4          7            .010113591    -.083285154    -.018382654
    5          6           -.003788653     .012368912    -.003712020
    6          1            .049471610    -.002732091     .003013620
    7          6           -.001715152    -.010150418     .009215536
    8          6            .001248137     .007894053    -.008449139
    9          6            .009717209     .022863322    -.011224994
   10          6            .006032898     .004660804     .009173172
   11          6           -.012986343    -.016756976    -.006128794
   12          1           -.007462703    -.006718858    -.007638188
   13          1            .003315711    -.001311724     .010439465
   14          1           -.001787371     .003566958    -.009322052
   15          1            .005208074     .004475405     .006284532
   16          1            .003853092     .008500254    -.002814719
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .083285154 RMS      .020229164
 Internal  Forces:  Max      .085825230 RMS      .016138195

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
     Eigenvalues ---     .00537    .01458    .01901    .02001    .02039
     Eigenvalues ---     .02044    .02110    .02116    .02184    .02189
     Eigenvalues ---     .02230    .03568    .04893    .12438    .16000
     Eigenvalues ---     .16000    .16000    .16000    .16000    .16000
     Eigenvalues ---     .16000    .22000    .22000    .23269    .23484
     Eigenvalues ---     .25000    .35314    .35314    .35314    .35373
     Eigenvalues ---     .35373    .35742    .35754    .35862    .37304
     Eigenvalues ---     .41071    .41889    .42809    .44974    .45844
     Eigenvalues ---     .45987    .476561000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-4.98093814D-02.
 Linear search not attempted -- first point.
 Maximum step size (    .300) exceeded in Quadratic search.
    -- Step size scaled by    .739
 Iteration  1 RMS(Cart)=   .04937644 RMS(Int)=   .00144128
 Iteration  2 RMS(Cart)=   .00147797 RMS(Int)=   .00079621
 Iteration  3 RMS(Cart)=   .00013563 RMS(Int)=   .00079211
 Iteration  4 RMS(Cart)=   .00000725 RMS(Int)=   .00079234
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.04468   -.04891    .00000   -.08868   -.08868   1.95601
    R2        2.04298   -.05301    .00000   -.09586   -.09586   1.94712
    R3        2.75390   -.08583    .00000   -.14992   -.14992   2.60398
    R4        2.67906    .03039    .00000    .04697    .04697   2.72604
    R5        2.04487   -.04850    .00000   -.08797   -.08797   1.95690
    R6        2.64448    .01774    .00000    .02758    .02760   2.67208
    R7        2.64127    .01141    .00000    .01690    .01691   2.65818
    R8        2.64165    .00046    .00000    .00031    .00030   2.64195
    R9        2.61530    .00847    .00000    .01303    .01303   2.62833
   R10        2.64184   -.00603    .00000   -.01046   -.01048   2.63135
   R11        2.66852   -.01594    .00000   -.02563   -.02564   2.64288
   R12        2.05073    .01261    .00000    .02308    .02308   2.07381
   R13        2.05073    .01065    .00000    .01950    .01950   2.07023
   R14        2.05168    .01014    .00000    .01858    .01858   2.07026
   R15        2.05168    .00928    .00000    .01701    .01701   2.06869
   R16        2.05168    .00975    .00000    .01787    .01787   2.06954
    A1        1.91655   -.00140    .00000   -.03612   -.04063   1.87591
    A2        1.94098   -.00433    .00000   -.03193   -.03434   1.90664
    A3        1.92486   -.01607    .00000   -.07350   -.07595   1.84891
    A4        1.95302    .02057    .00000    .04684    .04707   2.00009
    A5        1.93190   -.01443    .00000   -.06097   -.06072   1.87119
    A6        1.93690   -.00564    .00000   -.02497   -.02458   1.91233
    A7        2.10626    .00964    .00000    .02207    .02205   2.12831
    A8        2.08689   -.00303    .00000   -.00916   -.00918   2.07771
    A9        2.09003   -.00661    .00000   -.01290   -.01287   2.07716
   A10        2.11381   -.00521    .00000   -.00869   -.00866   2.10515
   A11        2.08891    .00066    .00000    .00349    .00349   2.09240
   A12        2.09352    .00209    .00000    .00150    .00147   2.09499
   A13        2.08057    .00468    .00000    .01069    .01069   2.09127
   A14        2.09952    .00439    .00000    .00591    .00588   2.10540
   A15        2.09719    .00222    .00000    .00298    .00297   2.10016
   A16        2.07219    .00299    .00000    .00570    .00568   2.07787
   A17        2.08933    .00060    .00000    .00499    .00499   2.09432
   A18        2.11328   -.00527    .00000   -.01568   -.01568   2.09760
   A19        2.09492   -.00052    .00000   -.00240   -.00240   2.09252
   A20        2.09936   -.00015    .00000   -.00109   -.00109   2.09826
   A21        2.09387   -.00147    .00000   -.00040   -.00039   2.09348
   A22        2.08979   -.00292    .00000   -.00551   -.00549   2.08430
   A23        2.09479   -.00090    .00000   -.00025   -.00024   2.09455
   A24        2.09487   -.00118    .00000   -.00124   -.00122   2.09364
    D1       -1.03934    .01060    .00000    .09673    .09510   -.94424
    D2        1.09125   -.00521    .00000   -.02151   -.01959   1.07166
    D3        1.13097    .00756    .00000    .05307    .05115   1.18212
    D4       -3.02162   -.00824    .00000   -.06518   -.06354  -3.08516
    D5        1.36223   -.00340    .00000   -.02577   -.02577   1.33646
    D6        -.80530    .00449    .00000    .03796    .03799   -.76730
    D7       -1.77989   -.00374    .00000   -.02929   -.02932  -1.80920
    D8        2.33577    .00416    .00000    .03444    .03444   2.37022
    D9       -3.14057   -.00036    .00000   -.00372   -.00375  -3.14432
   D10         .00155   -.00003    .00000   -.00019   -.00020    .00135
   D11         .00349   -.00013    .00000   -.00146   -.00149    .00201
   D12       -3.13758    .00020    .00000    .00206    .00206  -3.13552
   D13        3.14155    .00029    .00000    .00311    .00317   3.14471
   D14        -.00047   -.00003    .00000   -.00037   -.00036   -.00083
   D15        -.00157    .00013    .00000    .00146    .00142   -.00015
   D16        3.13950   -.00019    .00000   -.00202   -.00201   3.13749
   D17         .00295   -.00017    .00000   -.00175   -.00174    .00120
   D18        3.14095    .00004    .00000    .00043    .00043   3.14139
   D19       -3.14020   -.00016    .00000   -.00170   -.00170  -3.14190
   D20        -.00219    .00005    .00000    .00048    .00048   -.00171
   D21        -.00278    .00013    .00000    .00125    .00125   -.00154
   D22        3.13638   -.00009    .00000   -.00097   -.00099   3.13539
   D23        3.14036    .00012    .00000    .00120    .00120   3.14157
   D24        -.00366   -.00010    .00000   -.00102   -.00103   -.00469
   D25        -.00191    .00012    .00000    .00121    .00121   -.00070
   D26       -3.13991   -.00009    .00000   -.00097   -.00097  -3.14088
   D27        3.14107    .00018    .00000    .00186    .00185   3.14292
   D28         .00306   -.00003    .00000   -.00032   -.00032    .00274
   D29         .00067   -.00002    .00000   -.00014   -.00015    .00052
   D30       -3.13928    .00014    .00000    .00151    .00149  -3.13780
   D31        3.14088   -.00008    .00000   -.00079   -.00079   3.14009
   D32         .00093    .00008    .00000    .00086    .00085    .00178
         Item               Value     Threshold  Converged?
 Maximum Force             .085825      .000450     NO 
 RMS     Force             .016138      .000300     NO 
 Maximum Displacement      .187157      .001800     NO 
 RMS     Displacement      .049387      .001200     NO 
 Predicted change in Energy=-1.141228D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.224220   -2.696225    -.810062
    2          7           -.250132   -2.747633     .223409
    3          1            .721828   -2.690637     .560625
    4          7           -.888192   -1.630827     .717797
    5          6           -.339405    -.375958     .264911
    6          1          -1.882591   -1.696261     .436280
    7          6            .748566    2.077283    -.560062
    8          6           -.591596     .126030   -1.032709
    9          6            .466489     .372979    1.141431
   10          6           -.050852    1.341145   -1.439607
   11          6           1.003837    1.593648     .720506
   12          1          -1.221949    -.437671   -1.732147
   13          1            .669145     .001110    2.151779
   14          1           -.250426    1.723975   -2.446486
   15          1           1.628963    2.171816    1.408484
   16          1           1.175531    3.034215    -.878410
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.035074    .000000
  3  H    1.665479   1.030374    .000000
  4  N    1.977445   1.377968   1.933925    .000000
  5  C    2.559780   2.373718   2.563474   1.442556    .000000
  6  H    2.302931   1.953360   2.790563   1.035549   2.038134
  7  C    4.878032   4.989092   4.897930   4.249939   2.807606
  8  C    2.854760   3.154737   3.492478   2.497756   1.414005
  9  C    3.702083   3.330845   3.128622   2.455579   1.406648
 10  C    4.089833   4.418534   4.566533   3.766715   2.436614
 11  C    4.717391   4.546017   4.296532   3.738585   2.427182
 12  H    2.635672   3.178766   3.756451   2.745403   2.184247
 13  H    4.104415   3.481274   3.127307   2.672980   2.172470
 14  H    4.713464   5.208035   5.429254   4.655548   3.430643
 15  H    5.661630   5.397813   5.018487   4.612289   3.416634
 16  H    5.899314   6.056095   5.920354   5.345039   3.902754
              6          7          8          9         10
  6  H     .000000
  7  C    4.706943    .000000
  8  C    2.673076   2.413881    .000000
  9  C    3.208920   2.424726   2.430517    .000000
 10  C    4.012487   1.398058   1.390854   2.804771    .000000
 11  C    4.385858   1.392452   2.788023   1.398554   2.417068
 12  H    2.592792   3.403191   1.097414   3.430077   2.149706
 13  H    3.512173   3.416268   3.427249   1.095518   3.900274
 14  H    4.761546   2.163656   2.160693   3.900295   1.095534
 15  H    5.313964   2.158521   3.882724   2.158350   3.409313
 16  H    5.784282   1.095154   3.406477   3.415358   2.164588
             11         12         13         14         15
 11  C     .000000
 12  H    3.885343    .000000
 13  H    2.167196   4.342079    .000000
 14  H    3.408812   2.475248   4.995790    .000000
 15  H    1.094703   4.980029   2.487107   4.312013    .000000
 16  H    2.158991   4.304738   4.317198   2.491775   2.485804
             16
 16  H     .000000
 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           2.458224     .982761     .961198
    2          7           2.700182     .053867     .573913
    3          1           2.444193    -.651943    1.279584
    4          7           1.905740    -.201963    -.522540
    5          6            .488931    -.084326    -.278031
    6          1           2.185820     .462663   -1.265635
    7          6          -2.274091     .084428     .190884
    8          6           -.151544    1.172507    -.180190
    9          6           -.279271   -1.254277    -.137531
   10          6          -1.520290    1.253768     .053058
   11          6          -1.654879   -1.159165     .096149
   12          1            .425930    2.098967    -.292051
   13          1            .199756   -2.236520    -.214291
   14          1          -2.009891    2.230963     .127722
   15          1          -2.246687   -2.073884     .203046
   16          1          -3.351935     .146060     .374775
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.7379105      1.5203538      1.2358381
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.6325914858 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.79D-01 DiagD=T ESCF=    358.137298 Diff= 3.15D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     44.097071 Diff=-3.14D+01 RMSDP= 1.16D-02.
 It=  3 PL= 3.12D-02 DiagD=T ESCF=     24.050353 Diff=-2.00D+00 RMSDP= 5.12D-03.
 It=  4 PL= 7.69D-03 DiagD=F ESCF=     21.339014 Diff=-2.71D-01 RMSDP= 5.86D-04.
 It=  5 PL= 4.47D-03 DiagD=F ESCF=     22.102224 Diff= 7.63D-02 RMSDP= 3.18D-04.
 It=  6 PL= 2.67D-03 DiagD=F ESCF=     22.093243 Diff=-8.98D-04 RMSDP= 4.52D-04.
 It=  7 PL= 1.46D-04 DiagD=F ESCF=     22.081927 Diff=-1.13D-03 RMSDP= 2.61D-05.
 It=  8 PL= 1.11D-04 DiagD=F ESCF=     22.088333 Diff= 6.41D-04 RMSDP= 1.39D-05.
 It=  9 PL= 7.49D-05 DiagD=F ESCF=     22.088316 Diff=-1.70D-06 RMSDP= 1.80D-05.
 It= 10 PL= 1.85D-05 DiagD=F ESCF=     22.088298 Diff=-1.80D-06 RMSDP= 2.13D-06.
 It= 11 PL= 1.10D-05 DiagD=F ESCF=     22.088307 Diff= 8.85D-07 RMSDP= 1.38D-06.
 Energy=     .081174612867 NIter=  12.
 Dipole moment=  -.804159   .493993   .384482
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .005675587    -.005543564     .012131602
    2          7            .003516580     .013488300    -.005268838
    3          1           -.011183441    -.006124520    -.006396165
    4          7           -.009987392    -.015881947    -.001451169
    5          6           -.001958224     .013268981    -.006951108
    6          1            .014610135     .003453826     .004343384
    7          6           -.001681789    -.003356848    -.000251713
    8          6            .001892881     .000587479     .003757014
    9          6           -.000760489     .002922417    -.006459421
   10          6            .001992158    -.000312976     .006330576
   11          6           -.003976769    -.005484230    -.001080859
   12          1           -.001596556    -.001850302    -.000958951
   13          1            .000916778    -.000797143     .003594038
   14          1           -.000750041     .000784907    -.002704391
   15          1            .002166868     .001972067     .002530734
   16          1            .001123714     .002873554    -.001164734
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .015881947 RMS      .005937384
 Internal  Forces:  Max      .015428572 RMS      .004153400

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2
 Trust test= 1.90D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
     Eigenvalues ---     .00536    .01458    .01899    .02001    .02039
     Eigenvalues ---     .02043    .02110    .02116    .02184    .02189
     Eigenvalues ---     .02230    .03777    .06508    .12636    .15820
     Eigenvalues ---     .16000    .16000    .16000    .16000    .16000
     Eigenvalues ---     .16501    .21971    .22001    .22831    .23491
     Eigenvalues ---     .25023    .33823    .35314    .35316    .35343
     Eigenvalues ---     .35379    .35404    .35765    .35845    .40730
     Eigenvalues ---     .41466    .42505    .44398    .45281    .45923
     Eigenvalues ---     .47622    .517451000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-6.14954164D-03.
 Quartic linear search produced a step of   .11316.
 Iteration  1 RMS(Cart)=   .07953038 RMS(Int)=   .00635451
 Iteration  2 RMS(Cart)=   .00593391 RMS(Int)=   .00133846
 Iteration  3 RMS(Cart)=   .00112979 RMS(Int)=   .00102327
 Iteration  4 RMS(Cart)=   .00021707 RMS(Int)=   .00099110
 Iteration  5 RMS(Cart)=   .00004376 RMS(Int)=   .00099310
 Iteration  6 RMS(Cart)=   .00000853 RMS(Int)=   .00099309
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.95601   -.01225   -.01004   -.03568   -.04573   1.91028
    R2        1.94712   -.01298   -.01085   -.03769   -.04853   1.89859
    R3        2.60398   -.00256   -.01697   -.00474   -.02170   2.58228
    R4        2.72604    .00928    .00532    .02320    .02852   2.75455
    R5        1.95690   -.01543   -.00995   -.04546   -.05542   1.90149
    R6        2.67208   -.00462    .00312   -.01162   -.00848   2.66360
    R7        2.65818   -.00187    .00191   -.00489   -.00297   2.65521
    R8        2.64195   -.00217    .00003   -.00493   -.00490   2.63705
    R9        2.62833   -.00048    .00148   -.00117    .00030   2.62863
   R10        2.63135   -.00061   -.00119   -.00112   -.00232   2.62903
   R11        2.64288   -.00411   -.00290   -.01006   -.01297   2.62992
   R12        2.07381    .00248    .00261    .00719    .00980   2.08361
   R13        2.07023    .00375    .00221    .01121    .01342   2.08365
   R14        2.07026    .00290    .00210    .00859    .01069   2.08095
   R15        2.06869    .00387    .00193    .01164    .01356   2.08225
   R16        2.06954    .00329    .00202    .00982    .01184   2.08138
    A1        1.87591   -.00600   -.00460   -.00623   -.01655   1.85937
    A2        1.90664    .01161   -.00389    .09244    .08618   1.99282
    A3        1.84891    .00873   -.00859    .07760    .06644   1.91535
    A4        2.00009    .01257    .00533    .05882    .06411   2.06420
    A5        1.87119   -.00103   -.00687    .01728    .01077   1.88196
    A6        1.91233   -.00668   -.00278   -.03479   -.03810   1.87423
    A7        2.12831    .00114    .00249    .00450    .00696   2.13527
    A8        2.07771   -.00160   -.00104   -.00616   -.00724   2.07047
    A9        2.07716    .00046   -.00146    .00161    .00015   2.07731
   A10        2.10515   -.00093   -.00098   -.00451   -.00548   2.09967
   A11        2.09240    .00091    .00040    .00499    .00538   2.09778
   A12        2.09499   -.00103    .00017   -.00408   -.00393   2.09106
   A13        2.09127    .00091    .00121    .00338    .00460   2.09587
   A14        2.10540   -.00031    .00067   -.00139   -.00073   2.10467
   A15        2.10016   -.00043    .00034   -.00364   -.00332   2.09684
   A16        2.07787    .00136    .00064    .00813    .00876   2.08663
   A17        2.09432    .00010    .00056    .00122    .00178   2.09610
   A18        2.09760   -.00101   -.00177   -.00462   -.00640   2.09119
   A19        2.09252   -.00013   -.00027   -.00026   -.00053   2.09199
   A20        2.09826   -.00078   -.00012   -.00473   -.00486   2.09341
   A21        2.09348    .00029   -.00004    .00136    .00132   2.09480
   A22        2.08430    .00003   -.00062    .00002   -.00060   2.08370
   A23        2.09455    .00025   -.00003    .00023    .00021   2.09476
   A24        2.09364    .00078   -.00014    .00385    .00372   2.09736
    D1        -.94424    .00064    .01076    .09531    .10319   -.84106
    D2        1.07166    .00382   -.00222    .17328    .17310   1.24477
    D3        1.18212   -.00050    .00579    .10167    .10543   1.28755
    D4       -3.08516    .00268   -.00719    .17964    .17534  -2.90981
    D5        1.33646    .00153   -.00292    .03285    .02956   1.36602
    D6        -.76730   -.00076    .00430   -.00388    .00080   -.76650
    D7       -1.80920    .00118   -.00332    .01950    .01579  -1.79341
    D8        2.37022   -.00111    .00390   -.01724   -.01296   2.35725
    D9       -3.14432   -.00038   -.00042   -.01358   -.01406  -3.15837
   D10         .00135   -.00002   -.00002   -.00021   -.00022    .00113
   D11         .00201   -.00020   -.00017   -.00777   -.00800   -.00599
   D12       -3.13552    .00016    .00023    .00560    .00583  -3.12968
   D13        3.14471    .00032    .00036    .01190    .01219   3.15690
   D14        -.00083   -.00002   -.00004   -.00106   -.00109   -.00192
   D15        -.00015    .00019    .00016    .00747    .00757    .00742
   D16        3.13749   -.00015   -.00023   -.00549   -.00571   3.13178
   D17         .00120   -.00012   -.00020   -.00404   -.00424   -.00304
   D18        3.14139    .00001    .00005    .00036    .00041   3.14180
   D19       -3.14190   -.00012   -.00019   -.00405   -.00425  -3.14614
   D20        -.00171    .00002    .00005    .00036    .00040   -.00131
   D21        -.00154    .00009    .00014    .00275    .00289    .00135
   D22        3.13539   -.00009   -.00011   -.00302   -.00317   3.13222
   D23        3.14157    .00009    .00014    .00275    .00289   3.14446
   D24        -.00469   -.00009   -.00012   -.00302   -.00316   -.00786
   D25        -.00070    .00008    .00014    .00280    .00294    .00224
   D26       -3.14088   -.00005   -.00011   -.00160   -.00172  -3.14260
   D27        3.14292    .00012    .00021    .00387    .00407   3.14699
   D28         .00274   -.00002   -.00004   -.00053   -.00058    .00216
   D29         .00052   -.00001   -.00002   -.00024   -.00027    .00025
   D30       -3.13780    .00012    .00017    .00419    .00433  -3.13347
   D31        3.14009   -.00005   -.00009   -.00130   -.00139   3.13870
   D32         .00178    .00008    .00010    .00313    .00320    .00498
         Item               Value     Threshold  Converged?
 Maximum Force             .015429      .000450     NO 
 RMS     Force             .004153      .000300     NO 
 Maximum Displacement      .381424      .001800     NO 
 RMS     Displacement      .078543      .001200     NO 
 Predicted change in Energy=-2.877785D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.125127   -2.806537    -.750548
    2          7           -.282352   -2.776433     .247573
    3          1            .616978   -2.885096     .682085
    4          7           -.871055   -1.624195     .686959
    5          6           -.324883    -.352240     .230274
    6          1          -1.839654   -1.650249     .415625
    7          6            .735274    2.121841    -.555634
    8          6           -.596298     .168354   -1.051150
    9          6            .483331     .387934    1.109578
   10          6           -.068649    1.396536   -1.435955
   11          6           1.005602    1.614933     .711438
   12          1          -1.237457    -.391699   -1.751849
   13          1            .699428     .001827    2.119524
   14          1           -.286714    1.798943   -2.437523
   15          1           1.635766    2.187056    1.411230
   16          1           1.151427    3.094121    -.863219
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.010877    .000000
  3  H    1.615342   1.004691    .000000
  4  N    2.005184   1.366485   1.950419    .000000
  5  C    2.650563   2.424627   2.739817   1.457647    .000000
  6  H    2.374145   1.929176   2.762406   1.006223   2.003426
  7  C    5.006714   5.066931   5.159008   4.261117   2.804043
  8  C    3.026936   3.233731   3.714795   2.511921   1.409515
  9  C    3.746323   3.367869   3.303534   2.462039   1.405078
 10  C    4.258966   4.504842   4.825822   3.778285   2.429031
 11  C    4.792217   4.599792   4.516874   3.743580   2.423113
 12  H    2.841007   3.255283   3.947150   2.757006   2.182467
 13  H    4.099281   3.490962   3.226043   2.676305   2.178036
 14  H    4.907386   5.305075   5.699898   4.671372   3.427270
 15  H    5.719265   5.446971   5.224587   4.618913   3.418600
 16  H    6.038216   6.144346   6.198761   5.362461   3.905460
              6          7          8          9         10
  6  H     .000000
  7  C    4.669289    .000000
  8  C    2.646636   2.415518    .000000
  9  C    3.167337   2.417196   2.425399    .000000
 10  C    3.980918   1.395466   1.391013   2.793152    .000000
 11  C    4.341014   1.391225   2.786646   1.391692   2.411019
 12  H    2.577700   3.411815   1.102599   3.428805   2.159557
 13  H    3.475566   3.413534   3.429258   1.102619   3.895714
 14  H    4.738038   2.165693   2.162566   3.894334   1.101191
 15  H    5.272066   2.164184   3.888519   2.157762   3.411219
 16  H    5.752483   1.101418   3.413206   3.414927   2.167581
             11         12         13         14         15
 11  C     .000000
 12  H    3.889174    .000000
 13  H    2.162997   4.346713    .000000
 14  H    3.408797   2.484547   4.996877    .000000
 15  H    1.101880   4.991038   2.480652   4.319660    .000000
 16  H    2.165366   4.318260   4.320109   2.494828   2.496091
             16
 16  H     .000000
 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           2.568005     .881247    1.060320
    2          7           2.762304     .045687     .525568
    3          1           2.711070    -.724058    1.169206
    4          7           1.902601    -.165131    -.515464
    5          6            .471272    -.058132    -.261332
    6          1           2.129335     .494524   -1.240676
    7          6          -2.293563     .058513     .191152
    8          6           -.185630    1.184776    -.159394
    9          6           -.280161   -1.238658    -.135041
   10          6          -1.557530    1.237282     .064331
   11          6          -1.651974   -1.171754     .089594
   12          1            .384183    2.122590    -.266825
   13          1            .214060   -2.220552    -.221045
   14          1          -2.065170    2.211528     .140276
   15          1          -2.230544   -2.104742     .184086
   16          1          -3.379751     .103412     .368067
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.8165655      1.4861234      1.2111994
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.1602128266 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.65D-01 DiagD=T ESCF=    365.890220 Diff= 3.23D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     45.048801 Diff=-3.21D+01 RMSDP= 1.20D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     23.781648 Diff=-2.13D+00 RMSDP= 5.71D-03.
 It=  4 PL= 8.19D-03 DiagD=F ESCF=     20.545882 Diff=-3.24D-01 RMSDP= 8.20D-04.
 It=  5 PL= 4.78D-03 DiagD=F ESCF=     21.429883 Diff= 8.84D-02 RMSDP= 4.54D-04.
 It=  6 PL= 2.86D-03 DiagD=F ESCF=     21.411161 Diff=-1.87D-03 RMSDP= 6.51D-04.
 It=  7 PL= 1.94D-04 DiagD=F ESCF=     21.387410 Diff=-2.38D-03 RMSDP= 3.40D-05.
 It=  8 PL= 1.22D-04 DiagD=F ESCF=     21.401297 Diff= 1.39D-03 RMSDP= 1.79D-05.
 It=  9 PL= 7.28D-05 DiagD=F ESCF=     21.401268 Diff=-2.91D-06 RMSDP= 2.31D-05.
 It= 10 PL= 1.86D-05 DiagD=F ESCF=     21.401238 Diff=-3.00D-06 RMSDP= 2.32D-06.
 It= 11 PL= 1.07D-05 DiagD=F ESCF=     21.401253 Diff= 1.56D-06 RMSDP= 1.47D-06.
 It= 12 PL= 6.41D-06 DiagD=F ESCF=     21.401253 Diff=-1.63D-08 RMSDP= 2.28D-06.
 Energy=     .078649685864 NIter=  13.
 Dipole moment=  -.706955   .410908   .462395
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000040857     .002824879    -.002930634
    2          7           -.006635697     .000454512    -.001082100
    3          1            .002813804     .001863430     .004456870
    4          7            .010522840     .002793109     .001554954
    5          6           -.000627518    -.005287941    -.002583353
    6          1           -.005993258    -.001091072    -.001741070
    7          6           -.000113368     .001918993    -.002622167
    8          6           -.001205601    -.002296396     .001015128
    9          6           -.000714993    -.003365723     .002114193
   10          6            .000072329     .001115188    -.000520667
   11          6            .001812900     .002139542     .002174796
   12          1            .000872014     .000499169     .000700804
   13          1           -.000110143     .000096024    -.000709710
   14          1            .000037119    -.000435059     .000610626
   15          1           -.000401538    -.000261639    -.000651130
   16          1           -.000369745    -.000967017     .000213461
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .010522840 RMS      .002671087
 Internal  Forces:  Max      .006266890 RMS      .001886474

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3
 Trust test= 8.77D-01 RLast= 3.35D-01 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00532    .01457    .01896    .02001    .02039
     Eigenvalues ---     .02042    .02110    .02116    .02184    .02189
     Eigenvalues ---     .02230    .03447    .05697    .12981    .15909
     Eigenvalues ---     .15999    .16000    .16000    .16000    .16022
     Eigenvalues ---     .18530    .21953    .22001    .23413    .24413
     Eigenvalues ---     .25018    .34941    .35315    .35317    .35350
     Eigenvalues ---     .35388    .35661    .35828    .36488    .40853
     Eigenvalues ---     .41373    .43798    .45105    .45674    .45935
     Eigenvalues ---     .48029    .501071000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-9.22257268D-04.
 Quartic linear search produced a step of  -.19409.
 Iteration  1 RMS(Cart)=   .04415915 RMS(Int)=   .00319759
 Iteration  2 RMS(Cart)=   .00320723 RMS(Int)=   .00040642
 Iteration  3 RMS(Cart)=   .00047456 RMS(Int)=   .00013013
 Iteration  4 RMS(Cart)=   .00007272 RMS(Int)=   .00010785
 Iteration  5 RMS(Cart)=   .00001108 RMS(Int)=   .00010733
 Iteration  6 RMS(Cart)=   .00000172 RMS(Int)=   .00010731
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91028    .00282    .00887   -.00170    .00717   1.91745
    R2        1.89859    .00424    .00942    .00105    .01047   1.90906
    R3        2.58228   -.00611    .00421   -.01350   -.00929   2.57299
    R4        2.75455   -.00617   -.00554   -.00638   -.01191   2.74264
    R5        1.90149    .00627    .01076    .00374    .01450   1.91598
    R6        2.66360   -.00183    .00165   -.00643   -.00478   2.65882
    R7        2.65521    .00015    .00058   -.00103   -.00046   2.65476
    R8        2.63705    .00000    .00095   -.00114   -.00020   2.63685
    R9        2.62863    .00080   -.00006    .00074    .00068   2.62931
   R10        2.62903    .00245    .00045    .00436    .00481   2.63385
   R11        2.62992    .00291    .00252    .00339    .00591   2.63582
   R12        2.08361   -.00121   -.00190   -.00115   -.00305   2.08056
   R13        2.08365   -.00071   -.00260    .00097   -.00164   2.08201
   R14        2.08095   -.00072   -.00207    .00031   -.00177   2.07918
   R15        2.08225   -.00078   -.00263    .00091   -.00172   2.08053
   R16        2.08138   -.00105   -.00230   -.00015   -.00245   2.07893
    A1        1.85937    .00308    .00321    .00127    .00503   1.86440
    A2        1.99282   -.00379   -.01673   -.00265   -.01909   1.97372
    A3        1.91535   -.00478   -.01289   -.01171   -.02430   1.89105
    A4        2.06420   -.00530   -.01244   -.00786   -.02044   2.04377
    A5        1.88196    .00078   -.00209   -.00330   -.00567   1.87629
    A6        1.87423    .00149    .00739   -.01200   -.00473   1.86949
    A7        2.13527   -.00080   -.00135   -.00137   -.00273   2.13254
    A8        2.07047   -.00030    .00140   -.00223   -.00084   2.06963
    A9        2.07731    .00109   -.00003    .00340    .00336   2.08067
   A10        2.09967    .00028    .00106   -.00105    .00002   2.09969
   A11        2.09778    .00027   -.00104    .00180    .00076   2.09854
   A12        2.09106   -.00028    .00076   -.00133   -.00057   2.09049
   A13        2.09587   -.00070   -.00089   -.00125   -.00214   2.09373
   A14        2.10467   -.00065    .00014   -.00158   -.00144   2.10324
   A15        2.09684   -.00016    .00064   -.00099   -.00035   2.09649
   A16        2.08663   -.00012   -.00170    .00202    .00032   2.08694
   A17        2.09610    .00023   -.00035    .00071    .00036   2.09646
   A18        2.09119    .00048    .00124    .00051    .00175   2.09294
   A19        2.09199    .00008    .00010    .00071    .00082   2.09281
   A20        2.09341   -.00035    .00094   -.00251   -.00157   2.09184
   A21        2.09480    .00010   -.00026   -.00017   -.00042   2.09438
   A22        2.08370    .00055    .00012    .00175    .00186   2.08556
   A23        2.09476    .00008   -.00004   -.00010   -.00014   2.09462
   A24        2.09736    .00021   -.00072    .00143    .00070   2.09806
    D1        -.84106    .00248   -.02003    .18121    .16142   -.67964
    D2        1.24477    .00046   -.03360    .17266    .13888   1.38364
    D3        1.28755    .00134   -.02046    .15674    .13646   1.42401
    D4       -2.90981   -.00068   -.03403    .14819    .11392  -2.79590
    D5        1.36602   -.00045   -.00574    .00813    .00250   1.36852
    D6        -.76650    .00102   -.00016    .02810    .02781   -.73870
    D7       -1.79341   -.00068   -.00307   -.00534   -.00827  -1.80168
    D8        2.35725    .00079    .00252    .01464    .01704   2.37429
    D9       -3.15837   -.00033    .00273   -.01646   -.01372  -3.17209
   D10         .00113   -.00009    .00004   -.00289   -.00285   -.00172
   D11        -.00599   -.00031    .00155   -.01404   -.01248   -.01847
   D12       -3.12968   -.00007   -.00113   -.00047   -.00160  -3.13128
   D13        3.15690    .00033   -.00237    .01581    .01346   3.17036
   D14        -.00192    .00009    .00021    .00275    .00296    .00103
   D15         .00742    .00026   -.00147    .01181    .01037    .01778
   D16        3.13178    .00002    .00111   -.00124   -.00014   3.13164
   D17        -.00304   -.00001    .00082   -.00150   -.00068   -.00371
   D18        3.14180   -.00005   -.00008   -.00154   -.00161   3.14019
   D19       -3.14614    .00003    .00082   -.00030    .00052  -3.14562
   D20        -.00131   -.00001   -.00008   -.00033   -.00041   -.00172
   D21         .00135    .00005   -.00056    .00229    .00172    .00307
   D22        3.13222    .00003    .00061   -.00014    .00048   3.13270
   D23        3.14446    .00001   -.00056    .00108    .00052   3.14498
   D24        -.00786   -.00001    .00061   -.00134   -.00072   -.00858
   D25         .00224    .00001   -.00057    .00137    .00080    .00304
   D26       -3.14260    .00005    .00033    .00140    .00173  -3.14087
   D27        3.14699   -.00003   -.00079    .00033   -.00046   3.14654
   D28         .00216    .00001    .00011    .00036    .00048    .00263
   D29         .00025   -.00006    .00005   -.00202   -.00196   -.00171
   D30       -3.13347    .00002   -.00084    .00196    .00113  -3.13234
   D31        3.13870   -.00002    .00027   -.00099   -.00072   3.13799
   D32         .00498    .00005   -.00062    .00299    .00238    .00736
         Item               Value     Threshold  Converged?
 Maximum Force             .006267      .000450     NO 
 RMS     Force             .001886      .000300     NO 
 Maximum Displacement      .209063      .001800     NO 
 RMS     Displacement      .044144      .001200     NO 
 Predicted change in Energy=-5.831371D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.013583   -2.710208    -.740677
    2          7           -.289728   -2.770475     .233835
    3          1            .553048   -2.931468     .767103
    4          7           -.876950   -1.631398     .693772
    5          6           -.322553    -.370571     .236216
    6          1          -1.848965   -1.651838     .406105
    7          6            .731570    2.106206    -.549186
    8          6           -.603745     .152942   -1.039116
    9          6            .493897     .362431    1.113532
   10          6           -.080097    1.383186   -1.424100
   11          6           1.013754    1.594209     .716053
   12          1          -1.249758    -.404381   -1.734977
   13          1            .716036    -.029044    2.119145
   14          1           -.307368    1.787072   -2.421990
   15          1           1.649931    2.163771    1.411041
   16          1           1.144731    3.077939    -.857893
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014673    .000000
  3  H    1.625862   1.010230    .000000
  4  N    1.991702   1.361568   1.934026    .000000
  5  C    2.554150   2.400130   2.758027   1.451344    .000000
  6  H    2.409125   1.926719   2.745440   1.013894   2.000110
  7  C    4.877476   5.043629   5.209861   4.254641   2.804008
  8  C    2.938535   3.203963   3.756885   2.502282   1.406985
  9  C    3.624464   3.347094   3.312595   2.455764   1.404837
 10  C    4.150586   4.477231   4.880418   3.769361   2.427159
 11  C    4.658915   4.580619   4.549352   3.738957   2.424112
 12  H    2.798856   3.224326   3.987064   2.746521   2.178636
 13  H    3.987426   3.475831   3.206034   2.671486   2.177322
 14  H    4.810266   5.274937   5.759796   4.660294   3.423699
 15  H    5.581473   5.430919   5.251597   4.615508   3.419619
 16  H    5.904073   6.119926   6.253293   5.354691   3.904128
              6          7          8          9         10
  6  H     .000000
  7  C    4.657750    .000000
  8  C    2.626113   2.416265    .000000
  9  C    3.169658   2.421130   2.425406    .000000
 10  C    3.961050   1.395362   1.391373   2.794814    .000000
 11  C    4.339129   1.393772   2.788220   1.394818   2.412736
 12  H    2.549398   3.410984   1.100984   3.426709   2.158738
 13  H    3.485283   3.417532   3.427762   1.101752   3.896512
 14  H    4.711767   2.165325   2.161148   3.895067   1.100255
 15  H    5.273617   2.165454   3.889185   2.160960   3.411794
 16  H    5.738527   1.100121   3.412567   3.418199   2.166328
             11         12         13         14         15
 11  C     .000000
 12  H    3.889138    .000000
 13  H    2.166161   4.342751    .000000
 14  H    3.410260   2.482449   4.996753    .000000
 15  H    1.100968   4.990093   2.486364   4.320307    .000000
 16  H    2.167007   4.316179   4.324336   2.494258   2.497798
             16
 16  H     .000000
 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           2.434195     .813521    1.134729
    2          7           2.742088     .060871     .527866
    3          1           2.772368    -.776225    1.092594
    4          7           1.900208    -.158841    -.519432
    5          6            .476624    -.056807    -.256001
    6          1           2.120653     .523495   -1.236233
    7          6          -2.289956     .056865     .186236
    8          6           -.179923    1.183530    -.155414
    9          6           -.270414   -1.240075    -.131990
   10          6          -1.553188    1.235354     .062252
   11          6          -1.646433   -1.175454     .086899
   12          1            .389381    2.120077    -.259991
   13          1            .226965   -2.219428    -.217649
   14          1          -2.059573    2.209325     .136512
   15          1          -2.224927   -2.107602     .179499
   16          1          -3.375385     .102149     .359612
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.8167440      1.4983414      1.2191187
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.4840397338 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    362.809318 Diff= 3.19D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     43.990614 Diff=-3.19D+01 RMSDP= 1.18D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     23.341991 Diff=-2.06D+00 RMSDP= 5.37D-03.
 It=  4 PL= 7.19D-03 DiagD=F ESCF=     20.416932 Diff=-2.93D-01 RMSDP= 6.83D-04.
 It=  5 PL= 4.13D-03 DiagD=F ESCF=     21.227759 Diff= 8.11D-02 RMSDP= 3.70D-04.
 It=  6 PL= 2.44D-03 DiagD=F ESCF=     21.215243 Diff=-1.25D-03 RMSDP= 5.09D-04.
 It=  7 PL= 1.50D-04 DiagD=F ESCF=     21.200438 Diff=-1.48D-03 RMSDP= 2.64D-05.
 It=  8 PL= 9.25D-05 DiagD=F ESCF=     21.208883 Diff= 8.44D-04 RMSDP= 1.30D-05.
 It=  9 PL= 6.31D-05 DiagD=F ESCF=     21.208866 Diff=-1.61D-06 RMSDP= 1.52D-05.
 It= 10 PL= 1.71D-05 DiagD=F ESCF=     21.208853 Diff=-1.39D-06 RMSDP= 1.39D-06.
 It= 11 PL= 9.81D-06 DiagD=F ESCF=     21.208859 Diff= 6.92D-07 RMSDP= 7.86D-07.
 Energy=     .077942639501 NIter=  12.
 Dipole moment=  -.722089   .325697   .457684
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000364962    -.000041444    -.000238199
    2          7            .001292535    -.005789019    -.003255824
    3          1            .000512653    -.000161813     .001333048
    4          7           -.001187742     .004657960     .002085154
    5          6            .000020205     .000938861     .000442723
    6          1           -.001718914    -.000926667     .000272989
    7          6           -.000114583    -.000208534     .000062869
    8          6           -.000670054     .000023320    -.000847849
    9          6            .001131179     .001440200     .000539875
   10          6            .000526883     .000833907    -.000058788
   11          6           -.000002064    -.000481945     .000305982
   12          1            .000119134    -.000001690    -.000226882
   13          1            .000124427     .000203951    -.000309205
   14          1           -.000053787    -.000076874     .000040374
   15          1           -.000261853    -.000173405    -.000329509
   16          1           -.000082983    -.000236809     .000183244
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .005789019 RMS      .001347617
 Internal  Forces:  Max      .006679075 RMS      .000951380

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   4 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  2  3  4
 Trust test= 1.21D+00 RLast= 2.85D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00378    .01447    .01909    .02001    .02040
     Eigenvalues ---     .02045    .02104    .02116    .02186    .02189
     Eigenvalues ---     .02230    .03763    .05940    .12971    .15831
     Eigenvalues ---     .15999    .16000    .16000    .16003    .16047
     Eigenvalues ---     .17890    .21959    .22002    .23427    .24490
     Eigenvalues ---     .25013    .35139    .35314    .35318    .35352
     Eigenvalues ---     .35393    .35621    .35794    .36268    .41319
     Eigenvalues ---     .41986    .44187    .45196    .45915    .47526
     Eigenvalues ---     .49490    .629431000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-3.62655811D-04.
 Quartic linear search produced a step of   .10479.
 Iteration  1 RMS(Cart)=   .03725917 RMS(Int)=   .00203681
 Iteration  2 RMS(Cart)=   .00200550 RMS(Int)=   .00019741
 Iteration  3 RMS(Cart)=   .00023120 RMS(Int)=   .00003401
 Iteration  4 RMS(Cart)=   .00002734 RMS(Int)=   .00002043
 Iteration  5 RMS(Cart)=   .00000318 RMS(Int)=   .00002025
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91745    .00033    .00075    .00052    .00128   1.91873
    R2        1.90906    .00116    .00110    .00353    .00463   1.91369
    R3        2.57299    .00668   -.00097    .01528    .01431   2.58730
    R4        2.74264    .00231   -.00125    .00482    .00357   2.74621
    R5        1.91598    .00159    .00152    .00578    .00730   1.92328
    R6        2.65882    .00127   -.00050    .00309    .00259   2.66141
    R7        2.65476    .00131   -.00005    .00357    .00352   2.65828
    R8        2.63685   -.00028   -.00002   -.00082   -.00084   2.63601
    R9        2.62931    .00054    .00007    .00174    .00181   2.63113
   R10        2.63385   -.00032    .00050   -.00039    .00011   2.63396
   R11        2.63582   -.00090    .00062   -.00188   -.00126   2.63456
   R12        2.08056    .00007   -.00032    .00017   -.00015   2.08040
   R13        2.08201   -.00033   -.00017   -.00095   -.00112   2.08089
   R14        2.07918   -.00005   -.00019   -.00011   -.00030   2.07888
   R15        2.08053   -.00045   -.00018   -.00140   -.00158   2.07895
   R16        2.07893   -.00029   -.00026   -.00100   -.00126   2.07767
    A1        1.86440    .00031    .00053    .00184    .00226   1.86665
    A2        1.97372    .00045   -.00200   -.00142   -.00348   1.97025
    A3        1.89105   -.00075   -.00255   -.01191   -.01451   1.87653
    A4        2.04377    .00144   -.00214    .00598    .00382   2.04759
    A5        1.87629   -.00068   -.00059   -.00327   -.00391   1.87238
    A6        1.86949    .00032   -.00050    .00743    .00691   1.87640
    A7        2.13254    .00008   -.00029    .00011   -.00018   2.13235
    A8        2.06963    .00041   -.00009    .00121    .00112   2.07074
    A9        2.08067   -.00050    .00035   -.00126   -.00091   2.07976
   A10        2.09969   -.00025    .00000   -.00073   -.00073   2.09897
   A11        2.09854    .00001    .00008    .00018    .00026   2.09880
   A12        2.09049    .00036   -.00006    .00096    .00090   2.09139
   A13        2.09373    .00014   -.00022    .00052    .00029   2.09402
   A14        2.10324    .00025   -.00015    .00033    .00018   2.10341
   A15        2.09649    .00030   -.00004    .00150    .00147   2.09795
   A16        2.08694   -.00005    .00003   -.00075   -.00071   2.08623
   A17        2.09646    .00011    .00004    .00117    .00121   2.09766
   A18        2.09294   -.00025    .00018   -.00167   -.00148   2.09146
   A19        2.09281    .00008    .00009    .00069    .00078   2.09359
   A20        2.09184   -.00009   -.00016   -.00088   -.00104   2.09080
   A21        2.09438   -.00020   -.00004   -.00083   -.00087   2.09351
   A22        2.08556   -.00005    .00020    .00050    .00069   2.08626
   A23        2.09462   -.00007   -.00001    .00022    .00021   2.09483
   A24        2.09806   -.00029    .00007   -.00118   -.00110   2.09696
    D1        -.67964   -.00008    .01692    .10154    .11841   -.56123
    D2        1.38364    .00008    .01455    .09508    .10968   1.49332
    D3        1.42401    .00077    .01430    .11269    .12694   1.55095
    D4       -2.79590    .00094    .01194    .10623    .11821  -2.67768
    D5        1.36852    .00027    .00026    .01426    .01453   1.38306
    D6        -.73870   -.00005    .00291    .00878    .01167   -.72703
    D7       -1.80168    .00033   -.00087    .01638    .01553  -1.78615
    D8        2.37429    .00001    .00179    .01090    .01267   2.38696
    D9       -3.17209    .00003   -.00144   -.00110   -.00253  -3.17463
   D10        -.00172   -.00005   -.00030   -.00327   -.00356   -.00529
   D11        -.01847   -.00004   -.00131   -.00413   -.00544   -.02391
   D12       -3.13128   -.00012   -.00017   -.00630   -.00647  -3.13775
   D13        3.17036   -.00003    .00141    .00055    .00196   3.17232
   D14         .00103    .00004    .00031    .00263    .00294    .00397
   D15         .01778    .00002    .00109    .00273    .00382    .02160
   D16        3.13164    .00009   -.00001    .00481    .00479   3.13643
   D17        -.00371    .00004   -.00007    .00171    .00164   -.00207
   D18        3.14019    .00001   -.00017    .00023    .00006   3.14025
   D19       -3.14562    .00004    .00005    .00208    .00214  -3.14348
   D20        -.00172    .00001   -.00004    .00060    .00056   -.00116
   D21         .00307    .00001    .00018    .00111    .00129    .00436
   D22        3.13270    .00008    .00005    .00414    .00419   3.13689
   D23        3.14498    .00001    .00005    .00074    .00080   3.14578
   D24        -.00858    .00008   -.00008    .00377    .00370   -.00488
   D25         .00304   -.00005    .00008   -.00236   -.00228    .00076
   D26       -3.14087   -.00002    .00018   -.00087   -.00069  -3.14156
   D27        3.14654   -.00003   -.00005   -.00168   -.00173   3.14481
   D28         .00263   -.00001    .00005   -.00019   -.00014    .00249
   D29        -.00171    .00001   -.00021    .00017   -.00004   -.00174
   D30       -3.13234   -.00004    .00012   -.00202   -.00190  -3.13424
   D31        3.13799    .00000   -.00008   -.00051   -.00058   3.13740
   D32         .00736   -.00006    .00025   -.00270   -.00245    .00491
         Item               Value     Threshold  Converged?
 Maximum Force             .006679      .000450     NO 
 RMS     Force             .000951      .000300     NO 
 Maximum Displacement      .189199      .001800     NO 
 RMS     Displacement      .037365      .001200     NO 
 Predicted change in Energy=-1.773981D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .088705   -2.680012    -.708944
    2          7           -.289553   -2.777054     .228306
    3          1            .489579   -2.984118     .841169
    4          7           -.879993   -1.629563     .685674
    5          6           -.323699    -.366350     .231015
    6          1          -1.855679   -1.655958     .397292
    7          6            .729889    2.114140    -.546459
    8          6           -.613016     .166279   -1.040233
    9          6            .504312     .359786    1.106192
   10          6           -.089506    1.399244   -1.420135
   11          6           1.023067    1.592445     .712367
   12          1          -1.261983    -.385777   -1.737415
   13          1            .737568    -.038509    2.105942
   14          1           -.323693    1.809878   -2.413487
   15          1           1.666611    2.155977    1.404158
   16          1           1.142295    3.086820    -.850786
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.015349    .000000
  3  H    1.629733   1.012681    .000000
  4  N    1.996691   1.369139   1.932543    .000000
  5  C    2.531132   2.410948   2.808277   1.453232    .000000
  6  H    2.460299   1.933433   2.731532   1.017755   2.009403
  7  C    4.839567   5.056017   5.289187   4.257368   2.804879
  8  C    2.950176   3.221340   3.831500   2.505011   1.408358
  9  C    3.564803   3.352711   3.354422   2.459806   1.406702
 10  C    4.144621   4.494313   4.966155   3.772661   2.428676
 11  C    4.598591   4.588007   4.609352   3.742149   2.425357
 12  H    2.854054   3.244671   4.058133   2.750324   2.180705
 13  H    3.914351   3.475647   3.215239   2.676774   2.179247
 14  H    4.820233   5.293409   5.851204   4.663048   3.424815
 15  H    5.508336   5.435439   5.303106   4.618627   3.420487
 16  H    5.864002   6.131856   6.336011   5.356737   3.904333
              6          7          8          9         10
  6  H     .000000
  7  C    4.667920    .000000
  8  C    2.632725   2.416892    .000000
  9  C    3.183602   2.420723   2.427552    .000000
 10  C    3.969468   1.394917   1.392333   2.795607    .000000
 11  C    4.351847   1.393831   2.789682   1.394149   2.413029
 12  H    2.553980   3.411087   1.100903   3.429543   2.159090
 13  H    3.501508   3.416019   3.429932   1.101157   3.896717
 14  H    4.717996   2.165272   2.161238   3.895702   1.100096
 15  H    5.286885   2.164280   3.889813   2.160098   3.410751
 16  H    5.747999   1.099454   3.412706   3.416650   2.165503
             11         12         13         14         15
 11  C     .000000
 12  H    3.890533    .000000
 13  H    2.164155   4.346285    .000000
 14  H    3.410572   2.481605   4.996803    .000000
 15  H    1.100133   4.990657   2.484228   4.319202    .000000
 16  H    2.165831   4.315738   4.321311   2.494341   2.495226
             16
 16  H     .000000
 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          -2.388176    -.727540    1.207563
    2          7          -2.751318    -.064464     .529779
    3          1          -2.859128     .820193    1.010696
    4          7          -1.900842     .140026    -.523509
    5          6           -.475187     .048240    -.257111
    6          1          -2.125221    -.554783   -1.232536
    7          6           2.292932    -.046324     .185515
    8          6            .189771   -1.188688    -.150770
    9          6            .265909    1.237616    -.134754
   10          6           1.564446   -1.229925     .066393
   11          6           1.641634    1.181804     .084141
   12          1           -.372818   -2.130039    -.247413
   13          1           -.236040    2.214007    -.219937
   14          1           2.076670   -2.200374     .144283
   15          1           2.214695    2.116514     .174750
   16          1           3.378108    -.083249     .358225
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.8143555      1.4915965      1.2148880
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.2312879292 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.05D+00 DiagD=T ESCF=   2280.421731 Diff= 2.24D+02 RMSDP= 2.29D-01.
 It=  2 PL= 2.35D-01 DiagD=T ESCF=    580.934164 Diff=-1.70D+02 RMSDP= 7.44D-02.
 It=  3 PL= 2.20D-01 DiagD=T ESCF=    138.476274 Diff=-4.42D+01 RMSDP= 5.55D-02.
 It=  4 PL= 6.72D-02 DiagD=T ESCF=    -56.997258 Diff=-1.95D+01 RMSDP= 1.09D-02.
 It=  5 PL= 7.01D-02 DiagD=F ESCF=     23.062854 Diff= 8.01D+00 RMSDP= 3.53D-03.
 It=  6 PL= 5.22D-02 DiagD=F ESCF=     21.816489 Diff=-1.25D-01 RMSDP= 8.59D-03.
 It=  7 PL= 5.77D-02 DiagD=F ESCF=     17.572134 Diff=-4.24D-01 RMSDP= 2.47D-03.
 It=  8 PL= 1.47D-02 DiagD=F ESCF=     21.213491 Diff= 3.64D-01 RMSDP= 1.10D-03.
 It=  9 PL= 3.11D-03 DiagD=F ESCF=     21.176782 Diff=-3.67D-03 RMSDP= 4.85D-04.
 It= 10 PL= 8.31D-04 DiagD=F ESCF=     21.158830 Diff=-1.80D-03 RMSDP= 1.18D-04.
 It= 11 PL= 5.59D-04 DiagD=F ESCF=     21.161499 Diff= 2.67D-04 RMSDP= 7.16D-05.
 It= 12 PL= 3.25D-04 DiagD=F ESCF=     21.161035 Diff=-4.64D-05 RMSDP= 1.05D-04.
 It= 13 PL= 7.90D-05 DiagD=F ESCF=     21.160435 Diff=-6.00D-05 RMSDP= 5.47D-06.
 It= 14 PL= 6.93D-05 DiagD=F ESCF=     21.160783 Diff= 3.48D-05 RMSDP= 3.80D-06.
 It= 15 PL= 4.03D-05 DiagD=F ESCF=     21.160781 Diff=-1.34D-07 RMSDP= 5.43D-06.
 It= 16 PL= 2.30D-06 DiagD=F ESCF=     21.160780 Diff=-1.68D-07 RMSDP= 3.02D-07.
 Energy=     .077765949607 NIter=  17.
 Dipole moment=   .707621  -.257674   .462776
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000274672    -.000181141     .001019440
    2          7            .000152453     .001555225    -.000305574
    3          1           -.000409882    -.000176709    -.000427356
    4          7           -.000554634     .001640663    -.001017304
    5          6           -.000434395    -.001426148     .000281355
    6          1            .002001470    -.000371417     .000128787
    7          6           -.000139323    -.000375133    -.000032711
    8          6            .000100139    -.000071942     .000773409
    9          6           -.000187130    -.000042105    -.000668763
   10          6            .000068002    -.000163409     .000339396
   11          6           -.000388774    -.000557031    -.000125517
   12          1            .000012611    -.000038050     .000017311
   13          1           -.000050001    -.000065472    -.000031158
   14          1           -.000051086    -.000013050    -.000036485
   15          1            .000086331     .000075561     .000086141
   16          1            .000068891     .000210158    -.000000971
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002001470 RMS      .000586777
 Internal  Forces:  Max      .002682624 RMS      .000495948

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   5 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4  5
 Trust test= 9.96D-01 RLast= 2.40D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00297    .01437    .01909    .02001    .02040
     Eigenvalues ---     .02045    .02102    .02117    .02186    .02189
     Eigenvalues ---     .02229    .03771    .06100    .12877    .15839
     Eigenvalues ---     .15995    .16000    .16000    .16003    .16057
     Eigenvalues ---     .18483    .21960    .22005    .23455    .24498
     Eigenvalues ---     .25013    .35192    .35315    .35318    .35352
     Eigenvalues ---     .35403    .35556    .35899    .39025    .41598
     Eigenvalues ---     .43044    .44706    .45436    .45915    .48087
     Eigenvalues ---     .49967    .688441000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-5.95484451D-05.
 Quartic linear search produced a step of  -.03766.
 Iteration  1 RMS(Cart)=   .01494986 RMS(Int)=   .00028187
 Iteration  2 RMS(Cart)=   .00027523 RMS(Int)=   .00001006
 Iteration  3 RMS(Cart)=   .00001178 RMS(Int)=   .00000230
 Iteration  4 RMS(Cart)=   .00000050 RMS(Int)=   .00000225
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91873   -.00106   -.00005   -.00269   -.00274   1.91599
    R2        1.91369   -.00054   -.00017   -.00028   -.00045   1.91324
    R3        2.58730   -.00133   -.00054    .00037   -.00017   2.58713
    R4        2.74621   -.00268   -.00013   -.00527   -.00541   2.74080
    R5        1.92328   -.00195   -.00027   -.00350   -.00377   1.91951
    R6        2.66141   -.00095   -.00010   -.00158   -.00168   2.65973
    R7        2.65828   -.00094   -.00013   -.00120   -.00133   2.65695
    R8        2.63601   -.00029    .00003   -.00082   -.00079   2.63522
    R9        2.63113   -.00035   -.00007   -.00022   -.00029   2.63084
   R10        2.63396   -.00019    .00000   -.00026   -.00027   2.63369
   R11        2.63456   -.00058    .00005   -.00166   -.00161   2.63295
   R12        2.08040    .00000    .00001   -.00005   -.00004   2.08036
   R13        2.08089   -.00002    .00004   -.00031   -.00027   2.08062
   R14        2.07888    .00004    .00001    .00005    .00006   2.07894
   R15        2.07895    .00014    .00006    .00002    .00008   2.07903
   R16        2.07767    .00021    .00005    .00028    .00032   2.07799
    A1        1.86665   -.00018   -.00008    .00099    .00090   1.86755
    A2        1.97025    .00013    .00013    .00092    .00106   1.97131
    A3        1.87653    .00046    .00055    .00002    .00057   1.87710
    A4        2.04759   -.00031   -.00014   -.00127   -.00142   2.04617
    A5        1.87238   -.00032    .00015   -.00578   -.00564   1.86674
    A6        1.87640    .00020   -.00026    .00046    .00018   1.87658
    A7        2.13235   -.00019    .00001   -.00073   -.00073   2.13163
    A8        2.07074   -.00008   -.00004    .00006    .00002   2.07076
    A9        2.07976    .00027    .00003    .00066    .00069   2.08046
   A10        2.09897   -.00002    .00003   -.00039   -.00036   2.09860
   A11        2.09880   -.00008   -.00001   -.00009   -.00010   2.09870
   A12        2.09139   -.00014   -.00003   -.00013   -.00016   2.09123
   A13        2.09402   -.00001   -.00001   -.00013   -.00014   2.09389
   A14        2.10341   -.00002   -.00001    .00007    .00006   2.10348
   A15        2.09795   -.00003   -.00006    .00021    .00016   2.09811
   A16        2.08623    .00005    .00003    .00018    .00021   2.08644
   A17        2.09766   -.00009   -.00005   -.00016   -.00021   2.09746
   A18        2.09146    .00009    .00006    .00029    .00035   2.09181
   A19        2.09359    .00009   -.00003    .00062    .00059   2.09418
   A20        2.09080   -.00001    .00004   -.00054   -.00050   2.09030
   A21        2.09351    .00000    .00003   -.00030   -.00026   2.09325
   A22        2.08626    .00001   -.00003    .00023    .00020   2.08646
   A23        2.09483    .00012   -.00001    .00054    .00053   2.09536
   A24        2.09696    .00002    .00004   -.00041   -.00037   2.09660
    D1        -.56123    .00011   -.00446    .04327    .03880   -.52242
    D2        1.49332    .00026   -.00413    .04503    .04090   1.53422
    D3        1.55095   -.00009   -.00478    .03845    .03367   1.58462
    D4       -2.67768    .00006   -.00445    .04021    .03576  -2.64192
    D5        1.38306   -.00006   -.00055    .01120    .01065   1.39370
    D6        -.72703    .00041   -.00044    .01929    .01885   -.70818
    D7       -1.78615   -.00007   -.00058    .01064    .01006  -1.77609
    D8        2.38696    .00040   -.00048    .01873    .01826   2.40521
    D9       -3.17463   -.00002    .00010   -.00170   -.00160  -3.17623
   D10        -.00529    .00000    .00013   -.00113   -.00099   -.00628
   D11        -.02391   -.00002    .00020   -.00242   -.00222   -.02613
   D12       -3.13775    .00000    .00024   -.00186   -.00161  -3.13937
   D13        3.17232    .00002   -.00007    .00127    .00120   3.17353
   D14         .00397    .00000   -.00011    .00072    .00060    .00458
   D15         .02160    .00001   -.00014    .00171    .00156    .02317
   D16        3.13643   -.00001   -.00018    .00115    .00097   3.13740
   D17        -.00207   -.00001   -.00006    .00020    .00013   -.00194
   D18        3.14025    .00002    .00000    .00091    .00091   3.14115
   D19       -3.14348   -.00002   -.00008   -.00009   -.00017  -3.14365
   D20        -.00116    .00001   -.00002    .00062    .00060   -.00056
   D21         .00436    .00001   -.00005    .00068    .00063    .00499
   D22        3.13689    .00000   -.00016    .00140    .00124   3.13813
   D23        3.14578    .00002   -.00003    .00096    .00093   3.14671
   D24        -.00488    .00001   -.00014    .00168    .00155   -.00333
   D25         .00076    .00000    .00009   -.00061   -.00053    .00023
   D26       -3.14156   -.00003    .00003   -.00132   -.00130  -3.14286
   D27        3.14481    .00001    .00007   -.00015   -.00008   3.14473
   D28         .00249   -.00002    .00001   -.00086   -.00085    .00164
   D29        -.00174    .00000    .00000    .00015    .00015   -.00159
   D30       -3.13424    .00001    .00007   -.00028   -.00020  -3.13444
   D31        3.13740    .00000    .00002   -.00031   -.00029   3.13711
   D32         .00491    .00000    .00009   -.00074   -.00065    .00426
         Item               Value     Threshold  Converged?
 Maximum Force             .002683      .000450     NO 
 RMS     Force             .000496      .000300     NO 
 Maximum Displacement      .071907      .001800     NO 
 RMS     Displacement      .014926      .001200     NO 
 Predicted change in Energy=-2.986270D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .128776   -2.667515    -.686795
    2          7           -.285545   -2.773845     .232459
    3          1            .466136   -3.001054     .871514
    4          7           -.880329   -1.627088     .685759
    5          6           -.323425    -.366780     .232928
    6          1          -1.850358   -1.658057     .386009
    7          6            .730554    2.112884    -.541705
    8          6           -.616614     .168618   -1.035282
    9          6            .508973     .354941    1.106465
   10          6           -.093039    1.401788   -1.413865
   11          6           1.027982    1.587036     .714237
   12          1          -1.268172    -.381365   -1.731650
   13          1            .745612    -.046986    2.103807
   14          1           -.331204    1.815161   -2.405168
   15          1           1.675139    2.147802    1.404969
   16          1           1.142731    3.086446    -.844134
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013901    .000000
  3  H    1.628922   1.012443    .000000
  4  N    1.996167   1.369050   1.932680    .000000
  5  C    2.518682   2.407363   2.823225   1.450371    .000000
  6  H    2.467161   1.928004   2.721305   1.015759   2.005581
  7  C    4.820312   5.050931   5.312199   4.253117   2.803509
  8  C    2.953084   3.221004   3.854224   2.501218   1.407469
  9  C    3.534907   3.344315   3.364481   2.456744   1.405999
 10  C    4.139694   4.492589   4.992059   3.768600   2.427517
 11  C    4.568662   4.579819   4.625038   3.738055   2.423913
 12  H    2.875703   3.247651   4.080081   2.747020   2.179983
 13  H    3.877514   3.464244   3.212968   2.674185   2.178370
 14  H    4.822735   5.293216   5.879483   4.658803   3.423518
 15  H    5.473024   5.426017   5.315729   4.614919   3.419219
 16  H    5.844735   6.127155   6.360730   5.352640   3.903133
              6          7          8          9         10
  6  H     .000000
  7  C    4.662806    .000000
  8  C    2.622772   2.416330    .000000
  9  C    3.183969   2.419902   2.426673    .000000
 10  C    3.961107   1.394499   1.392180   2.794704    .000000
 11  C    4.350081   1.393689   2.788804   1.393295   2.412431
 12  H    2.540347   3.410595   1.100880   3.428598   2.159065
 13  H    3.505060   3.415260   3.428707   1.101015   3.895677
 14  H    4.707625   2.165287   2.160821   3.894831   1.100128
 15  H    5.286963   2.164024   3.888975   2.159491   3.410105
 16  H    5.743008   1.099625   3.412558   3.415788   2.165593
             11         12         13         14         15
 11  C     .000000
 12  H    3.889639    .000000
 13  H    2.163485   4.344867    .000000
 14  H    3.410296   2.481181   4.995797    .000000
 15  H    1.100173   4.989804   2.483846   4.318936    .000000
 16  H    2.165622   4.315768   4.320470   2.495091   2.494589
             16
 16  H     .000000
 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          -2.368617    -.688293    1.233405
    2          7          -2.747374    -.063039     .530841
    3          1          -2.887592     .834460     .977914
    4          7          -1.898090     .130116    -.525428
    5          6           -.475282     .043895    -.257549
    6          1          -2.122116    -.577461   -1.218908
    7          6           2.291690    -.041099     .185511
    8          6            .192501   -1.190254    -.148409
    9          6            .261331    1.235417    -.137097
   10          6           1.567166   -1.226864     .068666
   11          6           1.636336    1.184538     .082093
   12          1           -.367571   -2.133371    -.242139
   13          1           -.244132    2.209703    -.223749
   14          1           2.081963   -2.195877     .147909
   15          1           2.206543    2.121200     .171026
   16          1           3.377315    -.073691     .357360
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.8183683      1.4942199      1.2169278
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.3440057638 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    360.112945 Diff= 3.17D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     43.495246 Diff=-3.17D+01 RMSDP= 1.16D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     23.171762 Diff=-2.03D+00 RMSDP= 5.21D-03.
 It=  4 PL= 6.83D-03 DiagD=F ESCF=     20.380042 Diff=-2.79D-01 RMSDP= 6.16D-04.
 It=  5 PL= 3.85D-03 DiagD=F ESCF=     21.167312 Diff= 7.87D-02 RMSDP= 3.31D-04.
 It=  6 PL= 2.23D-03 DiagD=F ESCF=     21.157350 Diff=-9.96D-04 RMSDP= 4.46D-04.
 It=  7 PL= 1.44D-04 DiagD=F ESCF=     21.145910 Diff=-1.14D-03 RMSDP= 2.25D-05.
 It=  8 PL= 8.37D-05 DiagD=F ESCF=     21.152258 Diff= 6.35D-04 RMSDP= 1.12D-05.
 It=  9 PL= 5.73D-05 DiagD=F ESCF=     21.152247 Diff=-1.17D-06 RMSDP= 1.31D-05.
 It= 10 PL= 1.60D-05 DiagD=F ESCF=     21.152236 Diff=-1.03D-06 RMSDP= 1.27D-06.
 It= 11 PL= 9.26D-06 DiagD=F ESCF=     21.152241 Diff= 5.03D-07 RMSDP= 7.12D-07.
 Energy=     .077734567960 NIter=  12.
 Dipole moment=   .701006  -.231496   .467535
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000023324    -.000073214     .000185722
    2          7            .000514475    -.000117316     .000426680
    3          1           -.000188834    -.000018009    -.000326864
    4          7           -.000630854    -.000094914    -.000362256
    5          6           -.000001394    -.000375689     .000184505
    6          1            .000042932    -.000083207     .000047782
    7          6            .000033887     .000148176    -.000136069
    8          6           -.000105512     .000281565    -.000174501
    9          6            .000268993    -.000020621     .000131617
   10          6           -.000093793     .000019349    -.000147276
   11          6            .000104359     .000199532     .000052132
   12          1           -.000061320    -.000013813    -.000045265
   13          1           -.000008235    -.000063731     .000134929
   14          1           -.000003172     .000022767    -.000037813
   15          1            .000106569     .000087338     .000089767
   16          1            .000045223     .000101786    -.000023089
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000630854 RMS      .000192317
 Internal  Forces:  Max      .000512097 RMS      .000157686

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   6 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4  5  6
 Trust test= 1.05D+00 RLast= 8.14D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00243    .01313    .01912    .02002    .02040
     Eigenvalues ---     .02045    .02106    .02116    .02186    .02189
     Eigenvalues ---     .02232    .04150    .06064    .12898    .15868
     Eigenvalues ---     .15986    .16000    .16000    .16005    .16059
     Eigenvalues ---     .18521    .21960    .22005    .23533    .24571
     Eigenvalues ---     .25015    .35189    .35316    .35320    .35352
     Eigenvalues ---     .35409    .35560    .36092    .38081    .41319
     Eigenvalues ---     .42675    .44882    .45430    .45915    .47984
     Eigenvalues ---     .53923    .755081000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.79902264D-05.
 Quartic linear search produced a step of   .04180.
 Iteration  1 RMS(Cart)=   .01307230 RMS(Int)=   .00011707
 Iteration  2 RMS(Cart)=   .00012677 RMS(Int)=   .00000209
 Iteration  3 RMS(Cart)=   .00000287 RMS(Int)=   .00000064
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91599   -.00019   -.00011   -.00122   -.00133   1.91466
    R2        1.91324   -.00034   -.00002   -.00089   -.00091   1.91233
    R3        2.58713    .00021   -.00001    .00013    .00013   2.58726
    R4        2.74080    .00044   -.00023   -.00060   -.00083   2.73997
    R5        1.91951   -.00005   -.00016   -.00070   -.00086   1.91865
    R6        2.65973    .00048   -.00007    .00058    .00051   2.66024
    R7        2.65695    .00051   -.00006    .00094    .00088   2.65783
    R8        2.63522    .00020   -.00003    .00018    .00015   2.63537
    R9        2.63084    .00019   -.00001    .00041    .00040   2.63124
   R10        2.63369    .00028   -.00001    .00073    .00071   2.63440
   R11        2.63295    .00045   -.00007    .00080    .00073   2.63368
   R12        2.08036    .00007    .00000    .00014    .00014   2.08050
   R13        2.08062    .00014   -.00001    .00033    .00032   2.08094
   R14        2.07894    .00004    .00000    .00012    .00013   2.07907
   R15        2.07903    .00016    .00000    .00046    .00047   2.07949
   R16        2.07799    .00011    .00001    .00036    .00037   2.07836
    A1        1.86755   -.00013    .00004   -.00028   -.00024   1.86731
    A2        1.97131    .00007    .00004    .00003    .00008   1.97138
    A3        1.87710    .00022    .00002    .00038    .00041   1.87751
    A4        2.04617    .00021   -.00006    .00090    .00084   2.04701
    A5        1.86674    .00004   -.00024    .00053    .00029   1.86703
    A6        1.87658    .00003    .00001    .00240    .00240   1.87899
    A7        2.13163    .00013   -.00003    .00025    .00022   2.13184
    A8        2.07076    .00010    .00000    .00036    .00036   2.07112
    A9        2.08046   -.00023    .00003   -.00066   -.00063   2.07983
   A10        2.09860    .00014   -.00002    .00047    .00045   2.09905
   A11        2.09870    .00006    .00000    .00016    .00015   2.09886
   A12        2.09123   -.00001   -.00001   -.00022   -.00023   2.09100
   A13        2.09389    .00005   -.00001    .00023    .00022   2.09411
   A14        2.10348    .00001    .00000    .00003    .00003   2.10351
   A15        2.09811   -.00005    .00001   -.00015   -.00014   2.09797
   A16        2.08644   -.00008    .00001   -.00032   -.00032   2.08612
   A17        2.09746   -.00005   -.00001   -.00037   -.00038   2.09708
   A18        2.09181    .00001    .00001    .00014    .00015   2.09196
   A19        2.09418   -.00004    .00002    .00007    .00010   2.09428
   A20        2.09030   -.00002   -.00002   -.00023   -.00025   2.09005
   A21        2.09325   -.00002   -.00001   -.00022   -.00023   2.09302
   A22        2.08646    .00001    .00001    .00019    .00020   2.08666
   A23        2.09536    .00002    .00002    .00028    .00030   2.09566
   A24        2.09660    .00000   -.00002   -.00006   -.00008   2.09652
    D1        -.52242   -.00013    .00162    .01339    .01501   -.50741
    D2        1.53422   -.00010    .00171    .01332    .01503   1.54924
    D3        1.58462    .00009    .00141    .01753    .01894   1.60356
    D4       -2.64192    .00011    .00149    .01745    .01895  -2.62297
    D5        1.39370    .00032    .00045    .02078    .02122   1.41493
    D6        -.70818    .00010    .00079    .01760    .01839   -.68979
    D7       -1.77609    .00028    .00042    .01867    .01909  -1.75700
    D8        2.40521    .00006    .00076    .01550    .01626   2.42147
    D9       -3.17623   -.00002   -.00007   -.00222   -.00229  -3.17852
   D10        -.00628    .00000   -.00004   -.00012   -.00016   -.00645
   D11        -.02613    .00000   -.00009   -.00157   -.00167   -.02779
   D12       -3.13937    .00002   -.00007    .00053    .00046  -3.13891
   D13        3.17353    .00002    .00005    .00187    .00192   3.17545
   D14         .00458   -.00001    .00003   -.00016   -.00013    .00444
   D15         .02317    .00000    .00007    .00121    .00128    .02444
   D16        3.13740   -.00002    .00004   -.00082   -.00078   3.13663
   D17        -.00194   -.00001    .00001   -.00045   -.00045   -.00239
   D18        3.14115    .00000    .00004    .00009    .00012   3.14128
   D19       -3.14365   -.00001   -.00001   -.00042   -.00043  -3.14408
   D20        -.00056    .00000    .00003    .00012    .00014   -.00042
   D21         .00499    .00000    .00003    .00043    .00046    .00545
   D22        3.13813   -.00001    .00005   -.00021   -.00016   3.13798
   D23        3.14671    .00000    .00004    .00040    .00044   3.14715
   D24        -.00333   -.00001    .00006   -.00024   -.00018   -.00351
   D25         .00023    .00001   -.00002    .00017    .00015    .00038
   D26       -3.14286    .00000   -.00005   -.00037   -.00042  -3.14328
   D27        3.14473    .00000    .00000    .00016    .00015   3.14488
   D28         .00164    .00000   -.00004   -.00038   -.00042    .00122
   D29        -.00159    .00000    .00001    .00013    .00014   -.00145
   D30       -3.13444    .00002   -.00001    .00079    .00078  -3.13366
   D31        3.13711    .00000   -.00001    .00015    .00013   3.13725
   D32         .00426    .00002   -.00003    .00080    .00078    .00503
         Item               Value     Threshold  Converged?
 Maximum Force             .000512      .000450     NO 
 RMS     Force             .000158      .000300     YES
 Maximum Displacement      .053822      .001800     NO 
 RMS     Displacement      .013067      .001200     NO 
 Predicted change in Energy=-9.020907D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .158049   -2.668804    -.666473
    2          7           -.280566   -2.775208     .240645
    3          1            .452998   -3.005564     .898586
    4          7           -.884220   -1.627474     .679723
    5          6           -.324838    -.367986     .229072
    6          1          -1.850481   -1.663662     .370082
    7          6            .731028    2.113786    -.540288
    8          6           -.621537     .173386   -1.036080
    9          6            .512331     .349392    1.102376
   10          6           -.097360    1.407398   -1.411861
   11          6           1.032266    1.582386     .712825
   12          1          -1.276973    -.372402   -1.732227
   13          1            .751325    -.056656    2.097671
   14          1           -.339016    1.824971   -2.400630
   15          1           1.683206    2.139594    1.403273
   16          1           1.143659    3.088119    -.840317
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013196    .000000
  3  H    1.627824   1.011962    .000000
  4  N    1.995729   1.369117   1.932663    .000000
  5  C    2.515738   2.407657   2.830211   1.449932    .000000
  6  H    2.473650   1.927931   2.717725   1.015306   2.006550
  7  C    4.818443   5.053260   5.324979   4.253760   2.804632
  8  C    2.970254   3.231176   3.873407   2.501216   1.407737
  9  C    3.516226   3.336824   3.361663   2.457028   1.406465
 10  C    4.151657   4.500948   5.011516   3.768861   2.428249
 11  C    4.554045   4.575490   4.628103   3.738611   2.424810
 12  H    2.910082   3.264740   4.104573   2.747174   2.180200
 13  H    3.849128   3.450199   3.197322   2.674519   2.178696
 14  H    4.842353   5.304847   5.903065   4.658883   3.424119
 15  H    5.452581   5.418799   5.314205   4.615842   3.420373
 16  H    5.843270   6.129885   6.374462   5.353468   3.904451
              6          7          8          9         10
  6  H     .000000
  7  C    4.664984    .000000
  8  C    2.619607   2.416691    .000000
  9  C    3.189282   2.420591   2.426856    .000000
 10  C    3.959818   1.394579   1.392392   2.795082    .000000
 11  C    4.354828   1.394067   2.789088   1.393684   2.412668
 12  H    2.532976   3.410853   1.100954   3.428931   2.159122
 13  H    3.512325   3.416147   3.429004   1.101184   3.896220
 14  H    4.704459   2.165474   2.160913   3.895276   1.100195
 15  H    5.293315   2.164426   3.889506   2.160165   3.410500
 16  H    5.745377   1.099821   3.413196   3.416614   2.166013
             11         12         13         14         15
 11  C     .000000
 12  H    3.889995    .000000
 13  H    2.164067   4.345320    .000000
 14  H    3.410698   2.480922   4.996406    .000000
 15  H    1.100419   4.990405   2.484775   4.319496    .000000
 16  H    2.166077   4.316267   4.321493   2.495685   2.494896
             16
 16  H     .000000
 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          -2.364428    -.652416    1.255069
    2          7          -2.748533    -.055766     .531855
    3          1          -2.902128     .853272     .949138
    4          7          -1.898163     .114083    -.527629
    5          6           -.475765     .036418    -.257346
    6          1          -2.122513    -.606969   -1.206303
    7          6           2.292800    -.032822     .185618
    8          6            .199067   -1.193830    -.144135
    9          6            .255190    1.232375    -.141002
   10          6           1.574194   -1.222642     .072549
   11          6           1.630851    1.189354     .078226
   12          1           -.355840   -2.140366    -.234950
   13          1           -.255449    2.203793    -.231561
   14          1           2.093849   -2.188912     .154462
   15          1           2.196501    2.129353     .164044
   16          1           3.378859    -.059089     .357057
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.8192690      1.4929291      1.2161928
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.3114515389 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    360.167329 Diff= 3.17D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     43.479393 Diff=-3.17D+01 RMSDP= 1.16D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     23.162879 Diff=-2.03D+00 RMSDP= 5.20D-03.
 It=  4 PL= 6.80D-03 DiagD=F ESCF=     20.376542 Diff=-2.79D-01 RMSDP= 6.16D-04.
 It=  5 PL= 3.83D-03 DiagD=F ESCF=     21.163043 Diff= 7.87D-02 RMSDP= 3.32D-04.
 It=  6 PL= 2.22D-03 DiagD=F ESCF=     21.153052 Diff=-9.99D-04 RMSDP= 4.48D-04.
 It=  7 PL= 1.47D-04 DiagD=F ESCF=     21.141523 Diff=-1.15D-03 RMSDP= 2.24D-05.
 It=  8 PL= 8.34D-05 DiagD=F ESCF=     21.147911 Diff= 6.39D-04 RMSDP= 1.12D-05.
 It=  9 PL= 5.72D-05 DiagD=F ESCF=     21.147899 Diff=-1.17D-06 RMSDP= 1.32D-05.
 It= 10 PL= 1.60D-05 DiagD=F ESCF=     21.147889 Diff=-1.04D-06 RMSDP= 1.27D-06.
 It= 11 PL= 9.29D-06 DiagD=F ESCF=     21.147894 Diff= 5.06D-07 RMSDP= 7.08D-07.
 Energy=     .077718589527 NIter=  12.
 Dipole moment=   .694991  -.212857   .471733
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000088159    -.000022500    -.000257381
    2          7            .000114429    -.000246172     .000469814
    3          1            .000089790     .000012741    -.000012493
    4          7           -.000354058     .000002056    -.000032814
    5          6            .000162563     .000102590     .000103100
    6          1           -.000119669    -.000015523    -.000224169
    7          6            .000003568    -.000055441     .000151923
    8          6           -.000067594     .000299066     .000022680
    9          6            .000258501     .000190727    -.000159869
   10          6           -.000054254    -.000105063     .000054585
   11          6           -.000088852    -.000099693    -.000105611
   12          1           -.000020346     .000003436    -.000009610
   13          1           -.000001060     .000019103    -.000006869
   14          1            .000020740     .000003599     .000010761
   15          1           -.000023802    -.000035916    -.000014698
   16          1           -.000008116    -.000053009     .000010653
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000469814 RMS      .000138301
 Internal  Forces:  Max      .000315322 RMS      .000101741

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   7 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  4  5  6  7
 Trust test= 1.77D+00 RLast= 5.12D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00054    .00810    .01923    .02001    .02040
     Eigenvalues ---     .02056    .02104    .02120    .02188    .02193
     Eigenvalues ---     .02231    .04113    .06144    .13061    .15876
     Eigenvalues ---     .15996    .16000    .16003    .16015    .16133
     Eigenvalues ---     .18973    .21960    .22023    .23571    .24413
     Eigenvalues ---     .25015    .35299    .35317    .35350    .35405
     Eigenvalues ---     .35478    .35788    .36141    .41088    .42316
     Eigenvalues ---     .44427    .45214    .45830    .46638    .48551
     Eigenvalues ---     .73200    .827341000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-9.45662279D-05.
 Quartic linear search produced a step of  2.82650.
 Iteration  1 RMS(Cart)=   .11308886 RMS(Int)=   .00800080
 Iteration  2 RMS(Cart)=   .00900105 RMS(Int)=   .00099891
 Iteration  3 RMS(Cart)=   .00161551 RMS(Int)=   .00029980
 Iteration  4 RMS(Cart)=   .00029756 RMS(Int)=   .00005524
 Iteration  5 RMS(Cart)=   .00006136 RMS(Int)=   .00002870
 Iteration  6 RMS(Cart)=   .00001220 RMS(Int)=   .00002592
 Iteration  7 RMS(Cart)=   .00000260 RMS(Int)=   .00002583
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91466    .00027   -.00376   -.00391   -.00768   1.90699
    R2        1.91233    .00005   -.00257   -.00197   -.00454   1.90780
    R3        2.58726    .00028    .00036    .00228    .00264   2.58990
    R4        2.73997    .00029   -.00235   -.00631   -.00866   2.73132
    R5        1.91865    .00018   -.00242   -.00368   -.00610   1.91256
    R6        2.66024    .00005    .00143    .00018    .00161   2.66185
    R7        2.65783    .00004    .00249    .00173    .00422   2.66206
    R8        2.63537   -.00006    .00043   -.00083   -.00040   2.63497
    R9        2.63124   -.00015    .00114    .00002    .00115   2.63239
   R10        2.63440   -.00021    .00202    .00048    .00250   2.63690
   R11        2.63368   -.00024    .00208   -.00110    .00097   2.63465
   R12        2.08050    .00002    .00040    .00038    .00077   2.08128
   R13        2.08094   -.00001    .00090    .00040    .00130   2.08223
   R14        2.07907   -.00001    .00036    .00022    .00058   2.07964
   R15        2.07949   -.00004    .00132    .00089    .00220   2.08170
   R16        2.07836   -.00005    .00104    .00074    .00178   2.08014
    A1        1.86731   -.00003   -.00068   -.00047   -.00116   1.86616
    A2        1.97138    .00006    .00022    .00074    .00095   1.97233
    A3        1.87751    .00002    .00115   -.00057    .00058   1.87809
    A4        2.04701    .00020    .00237    .00392    .00623   2.05324
    A5        1.86703    .00005    .00082   -.00119   -.00050   1.86653
    A6        1.87899   -.00008    .00679    .00874    .01546   1.89445
    A7        2.13184    .00004    .00061    .00015    .00072   2.13257
    A8        2.07112    .00007    .00103    .00182    .00280   2.07393
    A9        2.07983   -.00010   -.00179   -.00220   -.00401   2.07581
   A10        2.09905    .00000    .00128    .00114    .00243   2.10148
   A11        2.09886    .00000    .00043    .00038    .00081   2.09967
   A12        2.09100    .00002   -.00065   -.00071   -.00136   2.08964
   A13        2.09411    .00005    .00063    .00110    .00173   2.09584
   A14        2.10351    .00003    .00009    .00029    .00038   2.10389
   A15        2.09797    .00001   -.00040   -.00016   -.00056   2.09741
   A16        2.08612   -.00001   -.00089   -.00100   -.00190   2.08423
   A17        2.09708   -.00001   -.00107   -.00128   -.00235   2.09472
   A18        2.09196   -.00004    .00043    .00017    .00059   2.09255
   A19        2.09428   -.00002    .00028    .00061    .00089   2.09517
   A20        2.09005    .00002   -.00071   -.00099   -.00170   2.08835
   A21        2.09302    .00000   -.00065   -.00070   -.00135   2.09167
   A22        2.08666   -.00003    .00056    .00040    .00096   2.08762
   A23        2.09566   -.00001    .00086    .00142    .00228   2.09794
   A24        2.09652   -.00001   -.00022   -.00071   -.00093   2.09559
    D1        -.50741   -.00009    .04244    .06386    .10630   -.40111
    D2        1.54924   -.00009    .04247    .06333    .10581   1.65505
    D3        1.60356   -.00002    .05353    .07695    .13047   1.73403
    D4       -2.62297   -.00001    .05356    .07643    .12998  -2.49299
    D5        1.41493    .00032    .05999    .13065    .19071   1.60564
    D6        -.68979    .00017    .05198    .12268    .17462   -.51516
    D7       -1.75700    .00030    .05396    .12157    .17557  -1.58143
    D8        2.42147    .00016    .04596    .11360    .15948   2.58095
    D9       -3.17852    .00000   -.00647   -.01003   -.01649  -3.19500
   D10        -.00645    .00000   -.00047   -.00097   -.00144   -.00789
   D11        -.02779    .00000   -.00471   -.00814   -.01283   -.04062
   D12       -3.13891    .00001    .00130    .00092    .00222  -3.13669
   D13        3.17545    .00000    .00543    .00767    .01309   3.18854
   D14         .00444   -.00001   -.00038   -.00110   -.00147    .00297
   D15         .02444    .00000    .00361    .00659    .01020    .03465
   D16        3.13663   -.00001   -.00219   -.00218   -.00436   3.13226
   D17        -.00239    .00000   -.00127   -.00142   -.00268   -.00507
   D18        3.14128   -.00001    .00035   -.00031    .00004   3.14131
   D19       -3.14408    .00001   -.00122   -.00058   -.00179  -3.14587
   D20        -.00042    .00000    .00040    .00053    .00093    .00051
   D21         .00545    .00000    .00130    .00224    .00355    .00900
   D22        3.13798    .00000   -.00045    .00037   -.00008   3.13790
   D23        3.14715   -.00001    .00124    .00140    .00265   3.14980
   D24        -.00351   -.00001   -.00050   -.00047   -.00097   -.00448
   D25         .00038    .00000    .00042   -.00067   -.00025    .00014
   D26       -3.14328    .00000   -.00119   -.00177   -.00296  -3.14624
   D27        3.14488    .00000    .00044    .00008    .00052   3.14540
   D28         .00122    .00001   -.00118   -.00102   -.00220   -.00098
   D29        -.00145    .00001    .00039    .00192    .00232    .00087
   D30       -3.13366    .00001    .00221    .00300    .00522  -3.12844
   D31        3.13725    .00001    .00038    .00118    .00155   3.13880
   D32         .00503    .00000    .00220    .00226    .00446    .00949
         Item               Value     Threshold  Converged?
 Maximum Force             .000315      .000450     YES
 RMS     Force             .000102      .000300     YES
 Maximum Displacement      .423555      .001800     NO 
 RMS     Displacement      .112660      .001200     NO 
 Predicted change in Energy=-5.678847D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .382863   -2.670396    -.480505
    2          7           -.239280   -2.776595     .306902
    3          1            .333353   -3.012677    1.104129
    4          7           -.919441   -1.626312     .611114
    5          6           -.342741    -.372663     .181209
    6          1          -1.841960   -1.712668     .203918
    7          6            .727332    2.123437    -.538346
    8          6           -.669968     .219225   -1.054397
    9          6            .534153     .305211    1.050679
   10          6           -.140912    1.459484   -1.404127
   11          6           1.061313    1.543315     .686000
   12          1          -1.357145    -.290733   -1.747745
   13          1            .795295    -.137285    2.025418
   14          1           -.411011    1.914084   -2.369262
   15          1           1.744233    2.067838    1.373013
   16          1           1.144655    3.103322    -.816466
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.009134    .000000
  3  H    1.621935   1.009562    .000000
  4  N    1.994427   1.370516   1.932503    .000000
  5  C    2.498789   2.409438   2.877249   1.445350    .000000
  6  H    2.517045   1.926429   2.689311   1.012081   2.010917
  7  C    4.806541   5.065481   5.406719   4.253673   2.809507
  8  C    3.128532   3.318669   4.013861   2.498433   1.408591
  9  C    3.349873   3.263270   3.324389   2.457017   1.408699
 10  C    4.264191   4.569646   5.149418   3.766888   2.431211
 11  C    4.424521   4.527348   4.632691   3.738386   2.428406
 12  H    3.208788   3.413313   4.289517   2.745829   2.180962
 13  H    3.586977   3.315056   3.054512   2.675402   2.179825
 14  H    5.021463   5.403130   6.073837   4.655700   3.426189
 15  H    5.266851   5.342233   5.279632   4.617618   3.425186
 16  H    5.833439   6.144156   6.461605   5.354242   3.910265
              6          7          8          9         10
  6  H     .000000
  7  C    4.676315    .000000
  8  C    2.586336   2.417598    .000000
  9  C    3.230287   2.422450   2.426652    .000000
 10  C    3.942325   1.394366   1.393002   2.795377    .000000
 11  C    4.388944   1.395388   2.789181   1.394199   2.412675
 12  H    2.462912   3.411145   1.101364   3.429772   2.158833
 13  H    3.571388   3.418826   3.429191   1.101869   3.897170
 14  H    4.671424   2.166081   2.160666   3.895870   1.100500
 15  H    5.340393   2.165750   3.890765   2.162186   3.411213
 16  H    5.758022   1.100765   3.415769   3.418825   2.168001
             11         12         13         14         15
 11  C     .000000
 12  H    3.890474    .000000
 13  H    2.165462   4.346643    .000000
 14  H    3.411720   2.478441   4.997650    .000000
 15  H    1.101586   4.992047   2.487707   4.321266    .000000
 16  H    2.167480   4.318089   4.324337   2.499111   2.495103
             16
 16  H     .000000
 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          -2.340646    -.322336    1.388429
    2          7          -2.755608     .014411     .532415
    3          1          -3.002829     .981094     .686104
    4          7          -1.894995    -.029002    -.533313
    5          6           -.477502    -.030477    -.250917
    6          1          -2.119201    -.863854   -1.059680
    7          6           2.297621     .041374     .181355
    8          6            .257091   -1.223351    -.104100
    9          6            .200931    1.201660    -.173453
   10          6           1.633740   -1.182411     .104744
   11          6           1.578146    1.228802     .041794
   12          1           -.251957   -2.198071    -.165700
   13          1           -.354690    2.145448    -.294552
   14          1           2.196659   -2.122162     .210051
   15          1           2.101253    2.196607     .098398
   16          1           3.385472     .071832     .346693
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.8343270      1.4879416      1.2117546
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.2106300089 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.65D-01 DiagD=T ESCF=    376.275088 Diff= 3.33D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     46.841689 Diff=-3.29D+01 RMSDP= 1.26D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     23.863858 Diff=-2.30D+00 RMSDP= 6.22D-03.
 It=  4 PL= 6.31D-03 DiagD=F ESCF=     20.118575 Diff=-3.75D-01 RMSDP= 9.14D-04.
 It=  5 PL= 3.34D-03 DiagD=F ESCF=     21.133395 Diff= 1.01D-01 RMSDP= 4.96D-04.
 It=  6 PL= 2.00D-03 DiagD=F ESCF=     21.110777 Diff=-2.26D-03 RMSDP= 6.55D-04.
 It=  7 PL= 2.25D-04 DiagD=F ESCF=     21.085928 Diff=-2.48D-03 RMSDP= 3.44D-05.
 It=  8 PL= 1.40D-04 DiagD=F ESCF=     21.099843 Diff= 1.39D-03 RMSDP= 1.81D-05.
 It=  9 PL= 8.87D-05 DiagD=F ESCF=     21.099814 Diff=-2.99D-06 RMSDP= 2.43D-05.
 It= 10 PL= 1.15D-05 DiagD=F ESCF=     21.099781 Diff=-3.30D-06 RMSDP= 1.84D-06.
 It= 11 PL= 5.57D-06 DiagD=F ESCF=     21.099799 Diff= 1.83D-06 RMSDP= 1.03D-06.
 It= 12 PL= 3.29D-06 DiagD=F ESCF=     21.099799 Diff=-8.81D-09 RMSDP= 1.51D-06.
 Energy=     .077541840459 NIter=  13.
 Dipole moment=   .638500  -.062762   .488946
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .001307698     .000468354    -.002414749
    2          7           -.002241447    -.000732758     .000887406
    3          1            .001183018     .000135056     .001903877
    4          7            .000946820    -.000626556     .001451563
    5          6            .001212267     .002336404    -.000210077
    6          1           -.001494695     .000242850    -.001916029
    7          6            .000132651    -.000315017     .001076956
    8          6           -.000522245     .000042872     .000479358
    9          6            .000411592     .000488067    -.000733095
   10          6            .000023011    -.000434127     .000508097
   11          6           -.000435423    -.000723599    -.000388665
   12          1            .000169977     .000087290     .000115101
   13          1            .000076684     .000418585    -.000575254
   14          1            .000145946    -.000056222     .000190307
   15          1           -.000625193    -.000538480    -.000455605
   16          1           -.000290658    -.000792719     .000080808
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002414749 RMS      .000932649
 Internal  Forces:  Max      .002739685 RMS      .000705567

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   8 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  5  6  7  8
 Trust test= 3.11D+00 RLast= 4.25D-01 DXMaxT set to 1.00D+00
     Eigenvalues ---    -.00112    .00359    .01912    .01993    .02040
     Eigenvalues ---     .02053    .02091    .02117    .02188    .02189
     Eigenvalues ---     .02219    .03074    .06120    .12819    .15876
     Eigenvalues ---     .15980    .15999    .16002    .16013    .16118
     Eigenvalues ---     .18958    .21897    .22021    .22505    .24232
     Eigenvalues ---     .24841    .32007    .35299    .35319    .35350
     Eigenvalues ---     .35409    .35557    .35763    .38029    .41033
     Eigenvalues ---     .42579    .45086    .45790    .46037    .48037
     Eigenvalues ---     .52037    .694281000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.63408622D-03.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   1.000) exceeded in Quadratic search.
    -- Step size scaled by    .587
 Iteration  1 RMS(Cart)=   .27555298 RMS(Int)=   .03851460
 Iteration  2 RMS(Cart)=   .04888197 RMS(Int)=   .00935950
 Iteration  3 RMS(Cart)=   .01894865 RMS(Int)=   .00522616
 Iteration  4 RMS(Cart)=   .00695736 RMS(Int)=   .00214240
 Iteration  5 RMS(Cart)=   .00294469 RMS(Int)=   .00080874
 Iteration  6 RMS(Cart)=   .00112923 RMS(Int)=   .00046458
 Iteration  7 RMS(Cart)=   .00047042 RMS(Int)=   .00022607
 Iteration  8 RMS(Cart)=   .00019820 RMS(Int)=   .00019298
 Iteration  9 RMS(Cart)=   .00008249 RMS(Int)=   .00017702
 Iteration 10 RMS(Cart)=   .00003660 RMS(Int)=   .00017509
 Iteration 11 RMS(Cart)=   .00001546 RMS(Int)=   .00017457
 Iteration 12 RMS(Cart)=   .00000692 RMS(Int)=   .00017445
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90699    .00274    .00000   -.00677   -.00677   1.90021
    R2        1.90780    .00214    .00000   -.00426   -.00427   1.90353
    R3        2.58990    .00015    .00000    .00383    .00383   2.59373
    R4        2.73132    .00054    .00000   -.01468   -.01468   2.71663
    R5        1.91256    .00211    .00000   -.00574   -.00574   1.90682
    R6        2.66185   -.00111    .00000    .00498    .00501   2.66686
    R7        2.66206   -.00117    .00000    .01075    .01077   2.67283
    R8        2.63497   -.00060    .00000    .00064    .00061   2.63558
    R9        2.63239   -.00101    .00000    .00235    .00235   2.63474
   R10        2.63690   -.00158    .00000    .00481    .00478   2.64168
   R11        2.63465   -.00219    .00000    .00165    .00164   2.63630
   R12        2.08128   -.00022    .00000    .00156    .00156   2.08283
   R13        2.08223   -.00066    .00000    .00173    .00173   2.08396
   R14        2.07964   -.00023    .00000    .00093    .00093   2.08057
   R15        2.08170   -.00093    .00000    .00306    .00306   2.08476
   R16        2.08014   -.00084    .00000    .00186    .00186   2.08200
    A1        1.86616    .00047    .00000   -.00469   -.00470   1.86146
    A2        1.97233   -.00036    .00000   -.00333   -.00333   1.96901
    A3        1.87809   -.00095    .00000    .00094    .00093   1.87902
    A4        2.05324    .00018    .00000    .01873    .01820   2.07144
    A5        1.86653    .00039    .00000    .01092    .00999   1.87652
    A6        1.89445   -.00066    .00000    .03077    .03009   1.92454
    A7        2.13257   -.00055    .00000   -.00186   -.00209   2.13048
    A8        2.07393    .00005    .00000    .00865    .00842   2.08235
    A9        2.07581    .00050    .00000   -.00817   -.00826   2.06755
   A10        2.10148   -.00061    .00000    .00384    .00389   2.10537
   A11        2.09967   -.00011    .00000    .00250    .00250   2.10217
   A12        2.08964    .00019    .00000   -.00268   -.00271   2.08693
   A13        2.09584   -.00003    .00000    .00382    .00387   2.09972
   A14        2.10389    .00005    .00000    .00065    .00064   2.10453
   A15        2.09741    .00031    .00000    .00002   -.00002   2.09739
   A16        2.08423    .00030    .00000   -.00395   -.00399   2.08023
   A17        2.09472    .00028    .00000   -.00338   -.00341   2.09131
   A18        2.09255   -.00025    .00000   -.00049   -.00052   2.09203
   A19        2.09517   -.00003    .00000    .00023    .00023   2.09540
   A20        2.08835    .00014    .00000   -.00274   -.00274   2.08561
   A21        2.09167    .00014    .00000   -.00143   -.00143   2.09024
   A22        2.08762   -.00019    .00000    .00078    .00078   2.08840
   A23        2.09794   -.00020    .00000    .00343    .00345   2.10139
   A24        2.09559    .00001    .00000   -.00077   -.00075   2.09484
    D1        -.40111    .00005    .00000    .10427    .10422   -.29689
    D2        1.65505   -.00020    .00000    .09716    .09710   1.75216
    D3        1.73403   -.00038    .00000    .16685    .16693   1.90096
    D4       -2.49299   -.00062    .00000    .15974    .15981  -2.33318
    D5        1.60564    .00068    .00000    .52308    .52346   2.12910
    D6        -.51516    .00057    .00000    .46988    .46966   -.04551
    D7       -1.58143    .00073    .00000    .48700    .48723  -1.09420
    D8        2.58095    .00062    .00000    .43381    .43342   3.01438
    D9       -3.19500    .00004    .00000   -.03760   -.03746  -3.23246
   D10        -.00789    .00000    .00000   -.00191   -.00194   -.00983
   D11        -.04062    .00000    .00000   -.02909   -.02896   -.06958
   D12       -3.13669   -.00005    .00000    .00660    .00656  -3.13013
   D13        3.18854   -.00003    .00000    .03051    .03057   3.21911
   D14         .00297    .00000    .00000   -.00423   -.00420   -.00123
   D15         .03465    .00004    .00000    .02563    .02567    .06032
   D16        3.13226    .00006    .00000   -.00911   -.00911   3.12315
   D17        -.00507    .00003    .00000   -.00581   -.00580   -.01087
   D18        3.14131   -.00005    .00000   -.00325   -.00325   3.13806
   D19       -3.14587    .00006    .00000   -.00184   -.00181  -3.14768
   D20         .00051   -.00002    .00000    .00071    .00073    .00125
   D21         .00900   -.00002    .00000    .00698    .00702    .01602
   D22        3.13790    .00003    .00000   -.00143   -.00137   3.13653
   D23        3.14980   -.00005    .00000    .00304    .00305   3.15286
   D24        -.00448   -.00001    .00000   -.00538   -.00534   -.00982
   D25         .00014   -.00004    .00000   -.00037   -.00038   -.00024
   D26       -3.14624    .00005    .00000   -.00291   -.00291  -3.14915
   D27        3.14540   -.00002    .00000    .00151    .00151   3.14691
   D28        -.00098    .00006    .00000   -.00103   -.00102   -.00200
   D29         .00087    .00002    .00000    .00538    .00539    .00626
   D30       -3.12844   -.00004    .00000    .01028    .01032  -3.11813
   D31        3.13880    .00001    .00000    .00350    .00350   3.14230
   D32         .00949   -.00006    .00000    .00840    .00842    .01791
         Item               Value     Threshold  Converged?
 Maximum Force             .002740      .000450     NO 
 RMS     Force             .000706      .000300     NO 
 Maximum Displacement     1.059847      .001800     NO 
 RMS     Displacement      .272621      .001200     NO 
 Predicted change in Energy=-5.348347D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .742613   -2.642921     .093364
    2          7           -.151677   -2.762392     .537324
    3          1            .029556   -2.904940    1.517883
    4          7           -.956523   -1.656903     .419048
    5          6           -.356827    -.402756     .052824
    6          1          -1.699722   -1.889559    -.222589
    7          6            .712287    2.145193    -.510713
    8          6           -.762659     .315863   -1.091943
    9          6            .601753     .183407     .911931
   10          6           -.237772    1.579286   -1.360594
   11          6           1.128457    1.442726     .623976
   12          1          -1.515966    -.109567   -1.774847
   13          1            .921961    -.350744    1.822031
   14          1           -.575499    2.127986   -2.253371
   15          1           1.876064    1.889578    1.301081
   16          1           1.129024    3.142208    -.725516
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.005549    .000000
  3  H    1.614422   1.007304    .000000
  4  N    1.991323   1.372542   1.933232    .000000
  5  C    2.495746   2.417582   2.925169   1.437581    .000000
  6  H    2.575341   1.932808   2.655305   1.009044   2.022326
  7  C    4.826164   5.092072   5.484994   4.255034   2.820040
  8  C    3.524939   3.536023   4.220470   2.492485   1.411242
  9  C    2.945849   3.063612   3.198824   2.461280   1.414400
 10  C    4.571891   4.739164   5.335296   3.762533   2.437298
 11  C    4.137987   4.396506   4.572619   3.741235   2.436819
 12  H    3.874181   3.774241   4.587463   2.742335   2.184020
 13  H    2.876549   2.935850   2.722647   2.683863   2.183597
 14  H    5.477786   5.646538   6.318132   4.648913   3.430891
 15  H    4.825644   5.131850   5.142372   4.623750   3.434929
 16  H    5.855561   6.172459   6.542909   5.356398   3.921777
              6          7          8          9         10
  6  H     .000000
  7  C    4.709567    .000000
  8  C    2.549068   2.420690    .000000
  9  C    3.298652   2.425848   2.427895    .000000
 10  C    3.932587   1.394690   1.394245   2.796006    .000000
 11  C    4.451897   1.397919   2.791150   1.395069   2.413245
 12  H    2.368891   3.412783   1.102189   3.433561   2.158150
 13  H    3.663556   3.422771   3.431261   1.102785   3.898603
 14  H    4.639894   2.166921   2.160494   3.896979   1.100991
 15  H    5.421225   2.168481   3.894355   2.164792   3.413077
 16  H    5.794257   1.101748   3.420666   3.422535   2.171216
             11         12         13         14         15
 11  C     .000000
 12  H    3.893191    .000000
 13  H    2.166682   4.351918    .000000
 14  H    3.413528   2.473885   4.999539    .000000
 15  H    1.103206   4.996376   2.490129   4.324480    .000000
 16  H    2.170108   4.321007   4.328231   2.503674   2.496847
             16
 16  H     .000000
 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          -2.371477     .444264    1.315715
    2          7          -2.782394     .192196     .433254
    3          1          -3.120333    1.045415     .017952
    4          7          -1.877250    -.363912    -.435844
    5          6           -.474186    -.185850    -.178270
    6          1          -2.096206   -1.345704    -.515302
    7          6           2.300408     .215458     .127020
    8          6            .401759   -1.279740    -.011751
    9          6            .071105    1.119186    -.186382
   10          6           1.773808   -1.075993     .129284
   11          6           1.444404    1.309282    -.031034
   12          1            .008461   -2.309369    -.011944
   13          1           -.590641    1.989184    -.332428
   14          1           2.441358   -1.943519     .247422
   15          1           1.858194    2.331920    -.038344
   16          1           3.384365     .375768     .241853
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9007416      1.4917551      1.1906904
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.1168307946 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.71D-01 DiagD=T ESCF=    441.423688 Diff= 3.98D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     60.539928 Diff=-3.81D+01 RMSDP= 1.61D-02.
 It=  3 PL= 4.57D-02 DiagD=T ESCF=     26.442215 Diff=-3.41D+00 RMSDP= 9.43D-03.
 It=  4 PL= 1.60D-02 DiagD=F ESCF=     18.606585 Diff=-7.84D-01 RMSDP= 1.52D-03.
 It=  5 PL= 9.72D-03 DiagD=F ESCF=     20.767499 Diff= 2.16D-01 RMSDP= 8.06D-04.
 It=  6 PL= 5.71D-03 DiagD=F ESCF=     20.707844 Diff=-5.97D-03 RMSDP= 1.11D-03.
 It=  7 PL= 3.44D-04 DiagD=F ESCF=     20.638968 Diff=-6.89D-03 RMSDP= 6.62D-05.
 It=  8 PL= 2.40D-04 DiagD=F ESCF=     20.680317 Diff= 4.13D-03 RMSDP= 3.58D-05.
 It=  9 PL= 1.49D-04 DiagD=F ESCF=     20.680200 Diff=-1.16D-05 RMSDP= 5.10D-05.
 It= 10 PL= 2.17D-05 DiagD=F ESCF=     20.680064 Diff=-1.37D-05 RMSDP= 4.33D-06.
 It= 11 PL= 1.20D-05 DiagD=F ESCF=     20.680150 Diff= 8.69D-06 RMSDP= 2.32D-06.
 It= 12 PL= 6.99D-06 DiagD=F ESCF=     20.680150 Diff=-5.09D-08 RMSDP= 2.85D-06.
 Energy=     .075999628419 NIter=  13.
 Dipole moment=   .465438   .188395   .400923
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .004157610     .001435080    -.003200179
    2          7           -.006101503     .000003773    -.001449541
    3          1            .000079271     .000562542     .004655686
    4          7            .003074996     .001709850     .001355809
    5          6            .002423962     .003764951     .001819638
    6          1           -.000631079    -.000362521    -.003731201
    7          6            .000220993    -.001733266     .002412225
    8          6           -.001403972    -.000936023     .001509221
    9          6            .000404861     .001287937    -.002519267
   10          6            .000759815    -.001844236     .002042709
   11          6           -.002051182    -.002096904    -.001345673
   12          1            .000865233     .000058145     .000489835
   13          1            .000232770     .001350190    -.001478056
   14          1            .000253024    -.000290848     .000458002
   15          1           -.001567260    -.001119749    -.001120664
   16          1           -.000717539    -.001788921     .000101457
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .006101503 RMS      .002029885
 Internal  Forces:  Max      .006185899 RMS      .001867436

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   9 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9
 Trust test= 2.88D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00
     Eigenvalues ---    -.00112    .00358    .01919    .01993    .02040
     Eigenvalues ---     .02053    .02090    .02117    .02189    .02189
     Eigenvalues ---     .02218    .02890    .06147    .13057    .15876
     Eigenvalues ---     .15980    .15998    .16002    .16012    .16117
     Eigenvalues ---     .18947    .21892    .22020    .22481    .24171
     Eigenvalues ---     .24779    .31984    .35299    .35319    .35350
     Eigenvalues ---     .35409    .35557    .35763    .38025    .41042
     Eigenvalues ---     .42574    .45084    .45793    .46044    .48045
     Eigenvalues ---     .52092    .694411000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.51294384D-03.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   1.000) exceeded in Quadratic search.
    -- Step size scaled by    .868
 Iteration  1 RMS(Cart)=   .26878744 RMS(Int)=   .03922252
 Iteration  2 RMS(Cart)=   .05006682 RMS(Int)=   .01023953
 Iteration  3 RMS(Cart)=   .01943806 RMS(Int)=   .00569681
 Iteration  4 RMS(Cart)=   .00748447 RMS(Int)=   .00258471
 Iteration  5 RMS(Cart)=   .00334058 RMS(Int)=   .00096395
 Iteration  6 RMS(Cart)=   .00132015 RMS(Int)=   .00056237
 Iteration  7 RMS(Cart)=   .00059172 RMS(Int)=   .00021159
 Iteration  8 RMS(Cart)=   .00025439 RMS(Int)=   .00013821
 Iteration  9 RMS(Cart)=   .00011391 RMS(Int)=   .00009181
 Iteration 10 RMS(Cart)=   .00005157 RMS(Int)=   .00008257
 Iteration 11 RMS(Cart)=   .00002305 RMS(Int)=   .00008030
 Iteration 12 RMS(Cart)=   .00001062 RMS(Int)=   .00007971
 Iteration 13 RMS(Cart)=   .00000480 RMS(Int)=   .00007962
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90021    .00528    .00000   -.00344   -.00346   1.89675
    R2        1.90353    .00447    .00000    .00273    .00272   1.90625
    R3        2.59373   -.00270    .00000   -.00148   -.00148   2.59225
    R4        2.71663   -.00377    .00000   -.03031   -.03031   2.68633
    R5        1.90682    .00292    .00000   -.00906   -.00906   1.89776
    R6        2.66686   -.00453    .00000   -.00364   -.00363   2.66323
    R7        2.67283   -.00415    .00000    .00279    .00280   2.67563
    R8        2.63558   -.00230    .00000   -.00273   -.00274   2.63284
    R9        2.63474   -.00351    .00000   -.00149   -.00149   2.63325
   R10        2.64168   -.00448    .00000   -.00049   -.00050   2.64118
   R11        2.63630   -.00619    .00000   -.00812   -.00812   2.62818
   R12        2.08283   -.00092    .00000   -.00030   -.00030   2.08254
   R13        2.08396   -.00181    .00000   -.00208   -.00208   2.08188
   R14        2.08057   -.00059    .00000    .00014    .00014   2.08071
   R15        2.08476   -.00220    .00000   -.00056   -.00056   2.08420
   R16        2.08200   -.00191    .00000   -.00060   -.00060   2.08141
    A1        1.86146    .00131    .00000   -.00033   -.00036   1.86110
    A2        1.96901   -.00153    .00000   -.00875   -.00877   1.96024
    A3        1.87902   -.00204    .00000   -.00199   -.00200   1.87702
    A4        2.07144    .00019    .00000    .01463    .01443   2.08588
    A5        1.87652    .00041    .00000   -.00259   -.00295   1.87357
    A6        1.92454   -.00116    .00000    .02044    .02025   1.94479
    A7        2.13048   -.00379    .00000   -.01613   -.01620   2.11429
    A8        2.08235    .00183    .00000    .01483    .01472   2.09707
    A9        2.06755    .00198    .00000   -.00025   -.00030   2.06725
   A10        2.10537   -.00176    .00000   -.00213   -.00212   2.10325
   A11        2.10217   -.00018    .00000    .00263    .00263   2.10479
   A12        2.08693    .00034    .00000   -.00178   -.00179   2.08514
   A13        2.09972   -.00050    .00000    .00077    .00079   2.10051
   A14        2.10453    .00012    .00000    .00071    .00071   2.10525
   A15        2.09739    .00069    .00000    .00212    .00211   2.09950
   A16        2.08023    .00107    .00000    .00003    .00002   2.08025
   A17        2.09131    .00111    .00000    .00163    .00162   2.09293
   A18        2.09203   -.00061    .00000   -.00242   -.00244   2.08960
   A19        2.09540    .00005    .00000    .00097    .00097   2.09637
   A20        2.08561    .00013    .00000   -.00361   -.00361   2.08200
   A21        2.09024    .00028    .00000   -.00064   -.00064   2.08959
   A22        2.08840   -.00039    .00000   -.00007   -.00007   2.08833
   A23        2.10139   -.00039    .00000    .00245    .00246   2.10384
   A24        2.09484    .00006    .00000   -.00067   -.00066   2.09418
    D1        -.29689    .00051    .00000    .13270    .13272   -.16417
    D2        1.75216   -.00007    .00000    .12598    .12602   1.87818
    D3        1.90096   -.00058    .00000    .17016    .17012   2.07108
    D4       -2.33318   -.00116    .00000    .16344    .16342  -2.16976
    D5        2.12910    .00079    .00000    .50027    .50041   2.62952
    D6        -.04551    .00113    .00000    .47304    .47289    .42739
    D7       -1.09420    .00116    .00000    .47771    .47786   -.61635
    D8        3.01438    .00150    .00000    .45048    .45034   3.46471
    D9       -3.23246    .00029    .00000   -.02875   -.02856  -3.26103
   D10        -.00983   -.00007    .00000   -.00706   -.00707   -.01690
   D11        -.06958    .00004    .00000   -.02943   -.02928   -.09886
   D12       -3.13013   -.00032    .00000   -.00774   -.00779  -3.13792
   D13        3.21911    .00004    .00000    .02699    .02718   3.24630
   D14        -.00123    .00013    .00000    .00446    .00445    .00322
   D15         .06032    .00013    .00000    .02539    .02554    .08586
   D16        3.12315    .00021    .00000    .00286    .00281   3.12596
   D17        -.01087    .00012    .00000   -.00055   -.00057   -.01144
   D18        3.13806   -.00008    .00000   -.00136   -.00138   3.13668
   D19       -3.14768    .00017    .00000    .00215    .00217  -3.14551
   D20         .00125   -.00003    .00000    .00135    .00136    .00261
   D21         .01602   -.00006    .00000    .00520    .00523    .02125
   D22        3.13653    .00018    .00000    .00589    .00596   3.14249
   D23        3.15286   -.00011    .00000    .00252    .00252   3.15537
   D24        -.00982    .00014    .00000    .00321    .00325   -.00657
   D25        -.00024   -.00008    .00000   -.00208   -.00210   -.00235
   D26       -3.14915    .00012    .00000   -.00127   -.00128  -3.15043
   D27        3.14691   -.00010    .00000   -.00190   -.00188   3.14503
   D28        -.00200    .00009    .00000   -.00108   -.00106   -.00306
   D29         .00626   -.00005    .00000    .00006    .00010    .00635
   D30       -3.11813   -.00015    .00000    .00163    .00170  -3.11643
   D31        3.14230   -.00002    .00000   -.00013   -.00013   3.14217
   D32         .01791   -.00013    .00000    .00144    .00147    .01938
         Item               Value     Threshold  Converged?
 Maximum Force             .006186      .000450     NO 
 RMS     Force             .001867      .000300     NO 
 Maximum Displacement     1.194112      .001800     NO 
 RMS     Displacement      .264783      .001200     NO 
 Predicted change in Energy=-3.093732D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .849686   -2.472554     .756200
    2          7           -.127288   -2.702407     .768050
    3          1           -.386578   -2.811264    1.736801
    4          7           -.904179   -1.701713     .241951
    5          6           -.317651    -.440329    -.050760
    6          1          -1.378650   -2.080222    -.558130
    7          6            .681627    2.163973    -.452289
    8          6           -.817737     .372978   -1.087406
    9          6            .704668     .078624     .780065
   10          6           -.327805    1.664291   -1.272342
   11          6           1.194483    1.363600     .572316
   12          1          -1.615886     .000933   -1.749986
   13          1           1.102926    -.530726    1.606980
   14          1           -.742100    2.287034   -2.080362
   15          1           1.991344    1.756118    1.226042
   16          1           1.071434    3.183153    -.602213
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.003718    .000000
  3  H    1.613894   1.008742    .000000
  4  N    1.983605   1.371761   1.932250    .000000
  5  C    2.478668   2.413231   2.970094   1.421543    .000000
  6  H    2.616652   1.926596   2.604868   1.004252   2.018017
  7  C    4.794379   5.081852   5.539509   4.235596   2.818186
  8  C    3.778390   3.657517   4.278019   2.465564   1.409323
  9  C    2.555407   2.902830   3.233823   2.459177   1.415880
 10  C    4.755518   4.824049   5.393421   3.735675   2.433473
 11  C    3.856005   4.279930   4.613597   3.729567   2.434940
 12  H    4.298622   3.983023   4.645141   2.715390   2.183460
 13  H    2.135100   2.633140   2.726963   2.694993   2.185020
 14  H    5.764854   5.778059   6.378854   4.618388   3.426069
 15  H    4.405201   4.957499   5.174588   4.616176   3.433083
 16  H    5.820779   6.160711   6.597713   5.336438   3.919602
              6          7          8          9         10
  6  H     .000000
  7  C    4.719019    .000000
  8  C    2.571566   2.420564    .000000
  9  C    3.285056   2.422377   2.427305    .000000
 10  C    3.954207   1.393241   1.393457   2.791543    .000000
 11  C    4.445091   1.397653   2.790168   1.390771   2.410506
 12  H    2.409981   3.411939   1.102031   3.433972   2.157327
 13  H    3.639624   3.417527   3.430065   1.101683   3.893018
 14  H    4.668546   2.166279   2.157613   3.892590   1.101066
 15  H    5.409032   2.167602   3.893077   2.160652   3.410103
 16  H    5.805857   1.101433   3.420740   3.418086   2.171148
             11         12         13         14         15
 11  C     .000000
 12  H    3.892060    .000000
 13  H    2.160413   4.352451    .000000
 14  H    3.411713   2.469597   4.994035    .000000
 15  H    1.102912   4.994950   2.482752   4.322718    .000000
 16  H    2.169200   4.320370   4.321391   2.505366   2.495030
             16
 16  H     .000000
 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          -2.390027     .997599     .842177
    2          7          -2.789550     .296759     .244972
    3          1          -3.200747     .783839    -.536842
    4          7          -1.844127    -.562743    -.254187
    5          6           -.465229    -.272903    -.065992
    6          1          -2.073583   -1.483677     .074066
    7          6           2.288318     .316906     .044799
    8          6            .491164   -1.304439     .020236
    9          6           -.010879    1.067921    -.087778
   10          6           1.851650   -1.006025     .062043
   11          6           1.349736    1.349892    -.028936
   12          1            .171502   -2.358975     .035872
   13          1           -.736634    1.892719    -.169605
   14          1           2.582043   -1.828179     .116209
   15          1           1.690901    2.398569    -.046137
   16          1           3.363733     .551882     .082535
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9830784      1.5177614      1.1798988
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.7178274202 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.89D-01 DiagD=T ESCF=    421.910132 Diff= 3.79D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     56.666235 Diff=-3.65D+01 RMSDP= 1.53D-02.
 It=  3 PL= 3.24D-02 DiagD=T ESCF=     25.582346 Diff=-3.11D+00 RMSDP= 8.71D-03.
 It=  4 PL= 1.05D-02 DiagD=F ESCF=     18.817172 Diff=-6.77D-01 RMSDP= 1.43D-03.
 It=  5 PL= 6.14D-03 DiagD=F ESCF=     20.622339 Diff= 1.81D-01 RMSDP= 7.55D-04.
 It=  6 PL= 3.66D-03 DiagD=F ESCF=     20.569622 Diff=-5.27D-03 RMSDP= 9.78D-04.
 It=  7 PL= 4.30D-04 DiagD=F ESCF=     20.514638 Diff=-5.50D-03 RMSDP= 5.50D-05.
 It=  8 PL= 2.54D-04 DiagD=F ESCF=     20.546399 Diff= 3.18D-03 RMSDP= 3.06D-05.
 It=  9 PL= 1.48D-04 DiagD=F ESCF=     20.546318 Diff=-8.10D-06 RMSDP= 4.59D-05.
 It= 10 PL= 2.54D-05 DiagD=F ESCF=     20.546212 Diff=-1.06D-05 RMSDP= 3.53D-06.
 It= 11 PL= 1.27D-05 DiagD=F ESCF=     20.546278 Diff= 6.62D-06 RMSDP= 1.84D-06.
 It= 12 PL= 6.84D-06 DiagD=F ESCF=     20.546278 Diff=-3.15D-08 RMSDP= 2.36D-06.
 Energy=     .075507648710 NIter=  13.
 Dipole moment=   .293143   .280094   .191193
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .007095595     .000592176    -.001665882
    2          7           -.006653298    -.006094047    -.003058673
    3          1           -.001898502     .000905893     .003745433
    4          7           -.000153836    -.003437558     .004834927
    5          6            .004736158     .007449692     .003973621
    6          1           -.002481296    -.001016573    -.006371108
    7          6            .001248821    -.000637172     .002389975
    8          6           -.002612930     .000564505    -.001932086
    9          6            .000250108     .001707536    -.001239251
   10          6            .000510188    -.001990522     .000280135
   11          6           -.000663253     .001017525    -.001163667
   12          1            .000847597    -.000025540     .000514800
   13          1            .001548392     .003674954     .000343979
   14          1            .000280192    -.000145739     .000392819
   15          1           -.001296578    -.000832083    -.000941662
   16          1           -.000757361    -.001733047    -.000103360
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .007449692 RMS      .002863967
 Internal  Forces:  Max      .011479845 RMS      .003033767

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  10 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10
 Trust test= 1.59D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00
     Eigenvalues ---    -.00112    .00357    .01927    .01994    .02040
     Eigenvalues ---     .02054    .02089    .02117    .02188    .02189
     Eigenvalues ---     .02217    .02788    .06212    .13205    .15877
     Eigenvalues ---     .15979    .15997    .16002    .16012    .16116
     Eigenvalues ---     .18932    .21887    .22020    .22462    .24138
     Eigenvalues ---     .24725    .31972    .35299    .35319    .35350
     Eigenvalues ---     .35409    .35557    .35763    .38021    .41041
     Eigenvalues ---     .42564    .45082    .45794    .46044    .48047
     Eigenvalues ---     .52119    .694471000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.62339733D-03.
 Quartic linear search produced a step of  -.33560.
 Iteration  1 RMS(Cart)=   .30069841 RMS(Int)=   .05075137
 Iteration  2 RMS(Cart)=   .06592019 RMS(Int)=   .01904508
 Iteration  3 RMS(Cart)=   .02619435 RMS(Int)=   .00973965
 Iteration  4 RMS(Cart)=   .01321397 RMS(Int)=   .00667126
 Iteration  5 RMS(Cart)=   .00688896 RMS(Int)=   .00285801
 Iteration  6 RMS(Cart)=   .00355002 RMS(Int)=   .00188577
 Iteration  7 RMS(Cart)=   .00190092 RMS(Int)=   .00096831
 Iteration  8 RMS(Cart)=   .00101799 RMS(Int)=   .00052959
 Iteration  9 RMS(Cart)=   .00055685 RMS(Int)=   .00034027
 Iteration 10 RMS(Cart)=   .00030477 RMS(Int)=   .00019696
 Iteration 11 RMS(Cart)=   .00016634 RMS(Int)=   .00015913
 Iteration 12 RMS(Cart)=   .00009089 RMS(Int)=   .00013713
 Iteration 13 RMS(Cart)=   .00004984 RMS(Int)=   .00013121
 Iteration 14 RMS(Cart)=   .00002717 RMS(Int)=   .00012948
 Iteration 15 RMS(Cart)=   .00001493 RMS(Int)=   .00012877
 Iteration 16 RMS(Cart)=   .00000814 RMS(Int)=   .00012864
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.89675    .00706    .00116    .01967    .02087   1.91762
    R2        1.90625    .00399   -.00091    .00840    .00750   1.91375
    R3        2.59225    .00215    .00050   -.00767   -.00717   2.58508
    R4        2.68633    .00920    .01017    .02681    .03698   2.72331
    R5        1.89776    .00663    .00304    .01773    .02077   1.91853
    R6        2.66323    .00056    .00122   -.00085    .00039   2.66362
    R7        2.67563    .00232   -.00094   -.00214   -.00305   2.67258
    R8        2.63284   -.00133    .00092   -.00075    .00014   2.63299
    R9        2.63325   -.00252    .00050   -.00491   -.00440   2.62885
   R10        2.64118   -.00381    .00017   -.00727   -.00713   2.63405
   R11        2.62818   -.00185    .00273    .00071    .00344   2.63161
   R12        2.08254   -.00091    .00010   -.00293   -.00283   2.07970
   R13        2.08188   -.00121    .00070   -.00250   -.00180   2.08008
   R14        2.08071   -.00048   -.00005   -.00142   -.00147   2.07924
   R15        2.08420   -.00179    .00019   -.00447   -.00428   2.07992
   R16        2.08141   -.00186    .00020   -.00440   -.00420   2.07721
    A1        1.86110    .00113    .00012    .00694    .00707   1.86817
    A2        1.96024    .00107    .00294    .00342    .00637   1.96661
    A3        1.87702   -.00243    .00067   -.00518   -.00451   1.87252
    A4        2.08588    .01033   -.00484    .01651    .01160   2.09748
    A5        1.87357   -.00303    .00099   -.00626   -.00539   1.86818
    A6        1.94479   -.00416   -.00680   -.03567   -.04250   1.90229
    A7        2.11429   -.01006    .00544   -.02776   -.02258   2.09171
    A8        2.09707    .01148   -.00494    .02741    .02233   2.11940
    A9        2.06725   -.00140    .00010    .00291    .00291   2.07016
   A10        2.10325    .00019    .00071   -.00106   -.00035   2.10290
   A11        2.10479    .00040   -.00088   -.00057   -.00147   2.10333
   A12        2.08514    .00039    .00060    .00144    .00200   2.08715
   A13        2.10051   -.00050   -.00027   -.00415   -.00438   2.09613
   A14        2.10525    .00093   -.00024    .00170    .00145   2.10669
   A15        2.09950   -.00038   -.00071   -.00242   -.00319   2.09631
   A16        2.08025    .00020   -.00001    .00380    .00372   2.08397
   A17        2.09293    .00418   -.00054    .01944    .01887   2.11180
   A18        2.08960   -.00369    .00082   -.01539   -.01459   2.07500
   A19        2.09637   -.00037   -.00033   -.00218   -.00251   2.09386
   A20        2.08200   -.00003    .00121    .00279    .00400   2.08600
   A21        2.08959   -.00023    .00022    .00122    .00143   2.09103
   A22        2.08833   -.00070    .00002   -.00289   -.00287   2.08547
   A23        2.10384   -.00054   -.00082   -.00450   -.00531   2.09853
   A24        2.09418    .00015    .00022    .00308    .00332   2.09750
    D1        -.16417   -.00110   -.04454   -.18244   -.22694   -.39111
    D2        1.87818   -.00063   -.04229   -.17527   -.21753   1.66065
    D3        2.07108   -.00126   -.05709   -.22538   -.28251   1.78857
    D4       -2.16976   -.00079   -.05484   -.21821   -.27309  -2.44285
    D5        2.62952   -.00084   -.16794   -.38061   -.54845   2.08106
    D6         .42739   -.00160   -.15870   -.35109   -.50983   -.08244
    D7        -.61635   -.00075   -.16037   -.35136   -.51169  -1.12803
    D8        3.46471   -.00151   -.15113   -.32183   -.47306   2.99165
    D9       -3.26103    .00108    .00959    .04054    .04961  -3.21141
   D10        -.01690    .00023    .00237    .01030    .01269   -.00422
   D11        -.09886    .00051    .00983    .02246    .03192   -.06694
   D12       -3.13792   -.00035    .00261   -.00778   -.00500  -3.14292
   D13        3.24630    .00037   -.00912   -.02406   -.03368   3.21262
   D14         .00322   -.00008   -.00149    .00254    .00112    .00433
   D15         .08586    .00000   -.00857   -.03040   -.03944    .04642
   D16        3.12596   -.00045   -.00094   -.00380   -.00464   3.12132
   D17        -.01144    .00011    .00019    .00800    .00826   -.00318
   D18        3.13668    .00000    .00046    .00335    .00386   3.14054
   D19       -3.14551    .00011   -.00073    .00179    .00106  -3.14445
   D20         .00261   -.00001   -.00046   -.00286   -.00334   -.00073
   D21         .02125   -.00024   -.00176   -.01573   -.01755    .00369
   D22        3.14249    .00032   -.00200    .00208   -.00007   3.14242
   D23        3.15537   -.00023   -.00085   -.00959   -.01041   3.14496
   D24        -.00657    .00033   -.00109    .00822    .00707    .00051
   D25        -.00235    .00001    .00071    .00493    .00567    .00333
   D26       -3.15043    .00013    .00043    .00952    .01003  -3.14040
   D27        3.14503    .00003    .00063   -.00077   -.00022   3.14481
   D28        -.00306    .00015    .00036    .00382    .00414    .00108
   D29         .00635   -.00004   -.00003   -.01017   -.01030   -.00395
   D30       -3.11643    .00024   -.00057   -.00422   -.00502  -3.12145
   D31        3.14217   -.00005    .00004   -.00446   -.00441   3.13776
   D32         .01938    .00022   -.00049    .00149    .00087    .02025
         Item               Value     Threshold  Converged?
 Maximum Force             .011480      .000450     NO 
 RMS     Force             .003034      .000300     NO 
 Maximum Displacement     1.401813      .001800     NO 
 RMS     Displacement      .304129      .001200     NO 
 Predicted change in Energy=-1.967671D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .668053   -2.711341     .042964
    2          7           -.195752   -2.780715     .570951
    3          1            .059776   -2.903998    1.543111
    4          7           -.955335   -1.645824     .491055
    5          6           -.342121    -.385941     .154209
    6          1          -1.704628   -1.835094    -.167320
    7          6            .710577    2.151504    -.454124
    8          6           -.751205     .305981   -1.003663
    9          6            .611895     .220547    1.004018
   10          6           -.228410    1.561214   -1.297446
   11          6           1.124167    1.477812     .693911
   12          1          -1.491323    -.143532   -1.682879
   13          1            .944940    -.276244    1.928076
   14          1           -.561370    2.088545   -2.203919
   15          1           1.863467    1.942030    1.364252
   16          1           1.121445    3.143107    -.691133
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014762    .000000
  3  H    1.630202   1.012713    .000000
  4  N    1.992863   1.367965   1.928801    .000000
  5  C    2.537778   2.435168   2.903650   1.441112    .000000
  6  H    2.538039   1.927680   2.679785   1.015244   2.014907
  7  C    4.888371   5.118496   5.474540   4.253038   2.813693
  8  C    3.494847   3.509363   4.177045   2.466859   1.409529
  9  C    3.085895   3.138059   3.218421   2.490518   1.414266
 10  C    4.566736   4.726978   5.299993   3.743294   2.431387
 11  C    4.263893   4.460086   4.588500   3.758003   2.432048
 12  H    3.772941   3.703105   4.520297   2.696322   2.180439
 13  H    3.091927   3.068443   2.799429   2.748058   2.194349
 14  H    5.440484   5.616340   6.273080   4.622078   3.425188
 15  H    4.982839   5.212872   5.173903   4.645516   3.427575
 16  H    5.917688   6.198349   6.533488   5.352051   3.912903
              6          7          8          9         10
  6  H     .000000
  7  C    4.669950    .000000
  8  C    2.488510   2.417593    .000000
  9  C    3.311188   2.421676   2.428193    .000000
 10  C    3.871861   1.393317   1.391127   2.792890    .000000
 11  C    4.440625   1.393880   2.787825   1.392590   2.408719
 12  H    2.281184   3.409603   1.100531   3.431543   2.156308
 13  H    3.720337   3.409364   3.436712   1.100729   3.893199
 14  H    4.566148   2.164161   2.157356   3.893177   1.100288
 15  H    5.416980   2.163221   3.888469   2.158635   3.406700
 16  H    5.748352   1.099210   3.413763   3.416802   2.166128
             11         12         13         14         15
 11  C     .000000
 12  H    3.888274    .000000
 13  H    2.152208   4.357979    .000000
 14  H    3.407558   2.473552   4.993454    .000000
 15  H    1.100645   4.988906   2.466238   4.316613    .000000
 16  H    2.166002   4.314175   4.310844   2.496495   2.493550
             16
 16  H     .000000
 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          -2.424737     .317293    1.362207
    2          7          -2.804513     .173671     .432216
    3          1          -3.092076    1.080795     .085775
    4          7          -1.878865    -.321662    -.444796
    5          6           -.471774    -.138866    -.192839
    6          1          -2.069597   -1.313256    -.550076
    7          6           2.305523     .167680     .138104
    8          6            .363752   -1.262537    -.031499
    9          6            .114471    1.148127    -.182099
   10          6           1.736416   -1.104081     .129497
   11          6           1.490552    1.287396    -.019890
   12          1           -.066510   -2.275470    -.034727
   13          1           -.498417    2.051418    -.323649
   14          1           2.374131   -1.992447     .250978
   15          1           1.936633    2.293587    -.016705
   16          1           3.390575     .287703     .266626
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9140670      1.4825108      1.1875677
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.0351105428 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.73D-01 DiagD=T ESCF=    436.709548 Diff= 3.93D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     61.507146 Diff=-3.75D+01 RMSDP= 1.62D-02.
 It=  3 PL= 3.10D-02 DiagD=T ESCF=     26.827545 Diff=-3.47D+00 RMSDP= 9.56D-03.
 It=  4 PL= 8.78D-03 DiagD=F ESCF=     18.646420 Diff=-8.18D-01 RMSDP= 1.55D-03.
 It=  5 PL= 4.52D-03 DiagD=F ESCF=     20.835598 Diff= 2.19D-01 RMSDP= 8.04D-04.
 3-point extrapolation.
 It=  6 PL= 2.54D-03 DiagD=F ESCF=     20.774775 Diff=-6.08D-03 RMSDP= 1.00D-03.
 It=  7 PL= 1.65D-02 DiagD=F ESCF=     20.372880 Diff=-4.02D-02 RMSDP= 2.23D-03.
 It=  8 PL= 7.04D-03 DiagD=F ESCF=     20.942308 Diff= 5.69D-02 RMSDP= 1.21D-03.
 It=  9 PL= 4.03D-03 DiagD=F ESCF=     20.807365 Diff=-1.35D-02 RMSDP= 1.58D-03.
 It= 10 PL= 4.37D-04 DiagD=F ESCF=     20.664624 Diff=-1.43D-02 RMSDP= 8.61D-05.
 It= 11 PL= 2.84D-04 DiagD=F ESCF=     20.750155 Diff= 8.55D-03 RMSDP= 4.66D-05.
 It= 12 PL= 1.82D-04 DiagD=F ESCF=     20.749963 Diff=-1.92D-05 RMSDP= 6.76D-05.
 It= 13 PL= 3.39D-05 DiagD=F ESCF=     20.749727 Diff=-2.36D-05 RMSDP= 5.89D-06.
 It= 14 PL= 1.89D-05 DiagD=F ESCF=     20.749880 Diff= 1.53D-05 RMSDP= 3.24D-06.
 It= 15 PL= 9.93D-06 DiagD=F ESCF=     20.749879 Diff=-9.75D-08 RMSDP= 3.92D-06.
 Energy=     .076255881312 NIter=  16.
 Dipole moment=   .497563   .164294   .470635
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.001125668     .000001317     .000949265
    2          7            .002700985     .002943247     .000434942
    3          1            .000857023     .000002743     .000021394
    4          7           -.001094200     .003276878     .001741016
    5          6            .003236626    -.002219905     .001519354
    6          1            .000969829     .000058804    -.000091784
    7          6            .000044477     .000110767     .000039682
    8          6            .000519806     .000835745    -.000371826
    9          6           -.003848647    -.003573026    -.001983226
   10          6           -.000681000     .001073654    -.000215886
   11          6           -.000100923    -.001247856    -.000076952
   12          1           -.000452123     .000326005    -.000607112
   13          1           -.000965557    -.001635779    -.001234471
   14          1            .000054785     .000117996    -.000164923
   15          1           -.000161857    -.000131075     .000119876
   16          1            .000046445     .000060485    -.000079349
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .003848647 RMS      .001402954
 Internal  Forces:  Max      .008888032 RMS      .002143064

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  11 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10
 Trust test=-3.80D+00 RLast= 1.15D+00 DXMaxT set to 5.00D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.66695.
 Iteration  1 RMS(Cart)=   .20812369 RMS(Int)=   .02404754
 Iteration  2 RMS(Cart)=   .02871972 RMS(Int)=   .00502451
 Iteration  3 RMS(Cart)=   .00880406 RMS(Int)=   .00249119
 Iteration  4 RMS(Cart)=   .00276676 RMS(Int)=   .00079923
 Iteration  5 RMS(Cart)=   .00098936 RMS(Int)=   .00029758
 Iteration  6 RMS(Cart)=   .00032995 RMS(Int)=   .00011824
 Iteration  7 RMS(Cart)=   .00012077 RMS(Int)=   .00004611
 Iteration  8 RMS(Cart)=   .00004256 RMS(Int)=   .00003154
 Iteration  9 RMS(Cart)=   .00001554 RMS(Int)=   .00002765
 Iteration 10 RMS(Cart)=   .00000565 RMS(Int)=   .00002729
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91762   -.00145   -.01392    .00000   -.01390   1.90372
    R2        1.91375    .00024   -.00500    .00000   -.00500   1.90876
    R3        2.58508   -.00101    .00478    .00000    .00478   2.58986
    R4        2.72331   -.00576   -.02466    .00000   -.02466   2.69864
    R5        1.91853   -.00067   -.01385    .00000   -.01386   1.90468
    R6        2.66362    .00191   -.00026    .00000   -.00027   2.66336
    R7        2.67258   -.00835    .00203    .00000    .00203   2.67460
    R8        2.63299    .00031   -.00010    .00000   -.00009   2.63290
    R9        2.62885    .00070    .00294    .00000    .00294   2.63179
   R10        2.63405    .00062    .00475    .00000    .00476   2.63881
   R11        2.63161   -.00093   -.00229    .00000   -.00229   2.62932
   R12        2.07970    .00055    .00189    .00000    .00189   2.08159
   R13        2.08008   -.00059    .00120    .00000    .00120   2.08128
   R14        2.07924    .00018    .00098    .00000    .00098   2.08022
   R15        2.07992   -.00009    .00286    .00000    .00286   2.08277
   R16        2.07721    .00009    .00280    .00000    .00280   2.08001
    A1        1.86817   -.00052   -.00471    .00000   -.00471   1.86346
    A2        1.96661   -.00026   -.00425    .00000   -.00425   1.96236
    A3        1.87252    .00054    .00301    .00000    .00300   1.87552
    A4        2.09748   -.00707   -.00774    .00000   -.00771   2.08977
    A5        1.86818    .00279    .00360    .00000    .00365   1.87183
    A6        1.90229    .00188    .02835    .00000    .02837   1.93065
    A7        2.09171    .00706    .01506    .00000    .01512   2.10682
    A8        2.11940   -.00889   -.01489    .00000   -.01485   2.10455
    A9        2.07016    .00182   -.00194    .00000   -.00192   2.06825
   A10        2.10290   -.00115    .00024    .00000    .00024   2.10313
   A11        2.10333   -.00108    .00098    .00000    .00098   2.10431
   A12        2.08715   -.00028   -.00134    .00000   -.00133   2.08582
   A13        2.09613    .00066    .00292    .00000    .00291   2.09904
   A14        2.10669    .00004   -.00097    .00000   -.00096   2.10573
   A15        2.09631    .00120    .00213    .00000    .00214   2.09845
   A16        2.08397   -.00004   -.00248    .00000   -.00247   2.08151
   A17        2.11180   -.00251   -.01259    .00000   -.01258   2.09922
   A18        2.07500    .00185    .00973    .00000    .00974   2.08474
   A19        2.09386    .00045    .00167    .00000    .00167   2.09554
   A20        2.08600    .00063   -.00267    .00000   -.00267   2.08333
   A21        2.09103    .00017   -.00095    .00000   -.00095   2.09007
   A22        2.08547   -.00021    .00191    .00000    .00191   2.08738
   A23        2.09853    .00010    .00354    .00000    .00354   2.10207
   A24        2.09750    .00018   -.00222    .00000   -.00222   2.09528
    D1        -.39111    .00016    .15136    .00000    .15135   -.23977
    D2        1.66065   -.00028    .14508    .00000    .14507   1.80572
    D3        1.78857   -.00015    .18842    .00000    .18842   1.97700
    D4       -2.44285   -.00059    .18214    .00000    .18215  -2.26070
    D5        2.08106    .00136    .36579    .00000    .36576   2.44682
    D6        -.08244    .00137    .34003    .00000    .34005    .25761
    D7       -1.12803    .00130    .34127    .00000    .34125   -.78678
    D8        2.99165    .00131    .31551    .00000    .31554   3.30719
    D9       -3.21141   -.00070   -.03309    .00000   -.03299  -3.24440
   D10        -.00422   -.00022   -.00846    .00000   -.00847   -.01268
   D11        -.06694   -.00030   -.02129    .00000   -.02122   -.08816
   D12       -3.14292    .00019    .00334    .00000    .00330  -3.13962
   D13        3.21262   -.00014    .02246    .00000    .02256   3.23518
   D14         .00433    .00000   -.00074    .00000   -.00076    .00358
   D15         .04642    .00027    .02630    .00000    .02639    .07281
   D16        3.12132    .00041    .00309    .00000    .00308   3.12440
   D17        -.00318   -.00010   -.00551    .00000   -.00552   -.00871
   D18        3.14054   -.00014   -.00258    .00000   -.00259   3.13795
   D19       -3.14445    .00002   -.00070    .00000   -.00070  -3.14516
   D20        -.00073   -.00001    .00223    .00000    .00223    .00150
   D21         .00369    .00026    .01171    .00000    .01172    .01541
   D22        3.14242   -.00014    .00005    .00000    .00007   3.14249
   D23        3.14496    .00014    .00694    .00000    .00694   3.15190
   D24         .00051   -.00026   -.00472    .00000   -.00471   -.00420
   D25         .00333   -.00012   -.00378    .00000   -.00379   -.00046
   D26       -3.14040   -.00008   -.00669    .00000   -.00671  -3.14711
   D27        3.14481   -.00001    .00015    .00000    .00016   3.14497
   D28         .00108    .00002   -.00276    .00000   -.00275   -.00167
   D29        -.00395    .00016    .00687    .00000    .00689    .00294
   D30       -3.12145   -.00017    .00335    .00000    .00340  -3.11806
   D31        3.13776    .00006    .00294    .00000    .00294   3.14069
   D32         .02025   -.00028   -.00058    .00000   -.00055    .01970
         Item               Value     Threshold  Converged?
 Maximum Force             .008888      .000450     NO 
 RMS     Force             .002143      .000300     NO 
 Maximum Displacement      .926879      .001800     NO 
 RMS     Displacement      .205049      .001200     NO 
 Predicted change in Energy=-8.357585D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .835323   -2.572928     .496402
    2          7           -.140859   -2.736352     .684082
    3          1           -.231856   -2.840007    1.684690
    4          7           -.929837   -1.681248     .306552
    5          6           -.329651    -.422443    -.000927
    6          1          -1.504673   -1.996786    -.458879
    7          6            .695215    2.158421    -.472577
    8          6           -.798875     .354501   -1.079149
    9          6            .673396     .120857     .836873
   10          6           -.294235    1.633410   -1.301162
   11          6           1.174540    1.396047     .594646
   12          1          -1.580295    -.039604   -1.748056
   13          1           1.049699    -.454347    1.697421
   14          1           -.681118    2.227757   -2.143094
   15          1           1.954930    1.808674    1.254556
   16          1           1.094979    3.168127    -.652038
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.007404    .000000
  3  H    1.619330   1.010070    .000000
  4  N    1.986687   1.370496   1.931105    .000000
  5  C    2.495814   2.420548   2.948811   1.428060    .000000
  6  H    2.592312   1.926994   2.631725   1.007912   2.017165
  7  C    4.831585   5.098596   5.522459   4.241567   2.816676
  8  C    3.704430   3.618748   4.262065   2.466088   1.409388
  9  C    2.720040   2.974895   3.210139   2.469651   1.415340
 10  C    4.711732   4.802035   5.378723   3.738407   2.432775
 11  C    3.984656   4.337626   4.594595   3.739137   2.433969
 12  H    4.158189   3.906369   4.630798   2.709152   2.182461
 13  H    2.444747   2.766194   2.708121   2.712631   2.188152
 14  H    5.684462   5.738221   6.366789   4.619842   3.425779
 15  H    4.585494   5.037364   5.155316   4.626029   3.431243
 16  H    5.860551   6.178623   6.581677   5.341836   3.917360
              6          7          8          9         10
  6  H     .000000
  7  C    4.701643    .000000
  8  C    2.532082   2.419579    .000000
  9  C    3.302631   2.422149   2.427614    .000000
 10  C    3.918281   1.393270   1.392681   2.792010    .000000
 11  C    4.449654   1.396400   2.789404   1.391377   2.409923
 12  H    2.344836   3.411174   1.101532   3.433180   2.156998
 13  H    3.681517   3.414836   3.432317   1.101366   3.893120
 14  H    4.621860   2.165577   2.157529   3.892805   1.100807
 15  H    5.420908   2.166147   3.891560   2.159980   3.408981
 16  H    5.785485   1.100692   3.418421   3.417667   2.169478
             11         12         13         14         15
 11  C     .000000
 12  H    3.890818    .000000
 13  H    2.157696   4.354330    .000000
 14  H    3.410341   2.470931   4.993892    .000000
 15  H    1.102157   4.992957   2.477264   4.320694    .000000
 16  H    2.168138   4.318320   4.317908   2.502411   2.494540
             16
 16  H     .000000
 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          -2.404147     .812656    1.062594
    2          7          -2.797516     .261376     .316797
    3          1          -3.173027     .911252    -.359141
    4          7          -1.855121    -.499798    -.324114
    5          6           -.467756    -.235910    -.112133
    6          1          -2.066811   -1.465438    -.127606
    7          6           2.295434     .276473     .077371
    8          6            .455680   -1.293603     .010044
    9          6            .023959    1.091130    -.131294
   10          6           1.821273   -1.033524     .094161
   11          6           1.390601    1.334065    -.035361
   12          1            .104396   -2.337496     .026118
   13          1           -.670240    1.938985    -.241913
   14          1           2.526686   -1.874308     .179300
   15          1           1.761540    2.371787    -.052267
   16          1           3.374924     .479739     .147416
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9652249      1.5051371      1.1810623
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.4592956990 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.69D-01 DiagD=T ESCF=    399.120755 Diff= 3.56D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     51.444756 Diff=-3.48D+01 RMSDP= 1.40D-02.
 It=  3 PL= 3.12D-02 DiagD=T ESCF=     24.278149 Diff=-2.72D+00 RMSDP= 7.57D-03.
 It=  4 PL= 1.07D-02 DiagD=F ESCF=     19.009907 Diff=-5.27D-01 RMSDP= 1.23D-03.
 It=  5 PL= 6.65D-03 DiagD=F ESCF=     20.398788 Diff= 1.39D-01 RMSDP= 6.55D-04.
 It=  6 PL= 3.96D-03 DiagD=F ESCF=     20.359278 Diff=-3.95D-03 RMSDP= 8.90D-04.
 It=  7 PL= 3.63D-04 DiagD=F ESCF=     20.314603 Diff=-4.47D-03 RMSDP= 5.23D-05.
 It=  8 PL= 2.18D-04 DiagD=F ESCF=     20.341236 Diff= 2.66D-03 RMSDP= 2.80D-05.
 It=  9 PL= 1.27D-04 DiagD=F ESCF=     20.341166 Diff=-7.04D-06 RMSDP= 3.96D-05.
 It= 10 PL= 2.15D-05 DiagD=F ESCF=     20.341084 Diff=-8.23D-06 RMSDP= 3.28D-06.
 It= 11 PL= 1.13D-05 DiagD=F ESCF=     20.341135 Diff= 5.08D-06 RMSDP= 1.71D-06.
 It= 12 PL= 6.42D-06 DiagD=F ESCF=     20.341134 Diff=-2.70D-08 RMSDP= 2.23D-06.
 Energy=     .074753745650 NIter=  13.
 Dipole moment=   .353951   .270071   .291691
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .003932880     .000942768    -.001456798
    2          7           -.003452560    -.001950053    -.000776065
    3          1           -.000477077     .000645803     .002796646
    4          7            .000757800    -.000950230     .002667549
    5          6            .003780088     .003686716     .003452411
    6          1           -.001729495    -.000442612    -.004022677
    7          6            .000784238    -.000305422     .001615690
    8          6           -.001644820     .000692469    -.001407151
    9          6           -.000951998    -.000846501    -.001367334
   10          6            .000040465    -.000929215     .000318912
   11          6           -.000493222     .000153167    -.000861515
   12          1            .000393057     .000136916     .000160929
   13          1            .000261511     .000993947    -.000674575
   14          1            .000202757    -.000054400     .000208987
   15          1           -.000911764    -.000626059    -.000586585
   16          1           -.000491860    -.001147292    -.000068426
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .004022677 RMS      .001645146
 Internal  Forces:  Max      .004235313 RMS      .001081122

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  12 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10 12
     Eigenvalues ---     .00359    .00922    .01940    .01998    .02041
     Eigenvalues ---     .02060    .02096    .02119    .02189    .02202
     Eigenvalues ---     .02218    .02817    .06226    .13229    .15891
     Eigenvalues ---     .15986    .16004    .16013    .16057    .16475
     Eigenvalues ---     .19035    .21900    .22031    .22515    .24355
     Eigenvalues ---     .30375    .35296    .35318    .35350    .35379
     Eigenvalues ---     .35536    .35647    .36502    .41118    .42881
     Eigenvalues ---     .44851    .45577    .45880    .48001    .52845
     Eigenvalues ---     .60169   1.358581000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.63682811D-04.
 Quartic linear search produced a step of  -.01239.
 Iteration  1 RMS(Cart)=   .02368400 RMS(Int)=   .00085290
 Iteration  2 RMS(Cart)=   .00097188 RMS(Int)=   .00006199
 Iteration  3 RMS(Cart)=   .00007229 RMS(Int)=   .00001824
 Iteration  4 RMS(Cart)=   .00000569 RMS(Int)=   .00001738
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90372    .00424   -.00009    .00526    .00517   1.90889
    R2        1.90876    .00275   -.00003    .00016    .00013   1.90889
    R3        2.58986    .00044    .00003   -.00073   -.00070   2.58917
    R4        2.69864    .00178   -.00015    .00558    .00543   2.70407
    R5        1.90468    .00418   -.00009    .00670    .00661   1.91129
    R6        2.66336    .00081    .00000    .00658    .00658   2.66993
    R7        2.67460   -.00260    .00001   -.00175   -.00174   2.67287
    R8        2.63290   -.00051    .00000    .00206    .00206   2.63495
    R9        2.63179   -.00140    .00002    .00021    .00022   2.63201
   R10        2.63881   -.00209    .00003    .00034    .00037   2.63918
   R11        2.62932   -.00169   -.00001    .00344    .00342   2.63275
   R12        2.08159   -.00043    .00001    .00012    .00013   2.08173
   R13        2.08128   -.00096    .00001    .00013    .00014   2.08142
   R14        2.08022   -.00026    .00001    .00010    .00011   2.08033
   R15        2.08277   -.00123    .00002    .00001    .00003   2.08280
   R16        2.08001   -.00122    .00002   -.00061   -.00059   2.07942
    A1        1.86346    .00064   -.00003   -.00438   -.00442   1.85904
    A2        1.96236   -.00069   -.00003   -.00504   -.00507   1.95729
    A3        1.87552   -.00132    .00002    .00155    .00157   1.87709
    A4        2.08977    .00065   -.00005   -.00004   -.00014   2.08962
    A5        1.87183    .00067    .00002    .01597    .01593   1.88776
    A6        1.93065   -.00110    .00018    .00329    .00337   1.93402
    A7        2.10682   -.00204    .00009    .00131    .00140   2.10822
    A8        2.10455    .00142   -.00009   -.00089   -.00099   2.10356
    A9        2.06825    .00064   -.00001   -.00006   -.00008   2.06817
   A10        2.10313   -.00091    .00000   -.00053   -.00052   2.10261
   A11        2.10431   -.00015    .00001    .00011    .00012   2.10443
   A12        2.08582    .00026   -.00001    .00006    .00005   2.08587
   A13        2.09904   -.00020    .00002   -.00013   -.00011   2.09893
   A14        2.10573    .00038   -.00001    .00054    .00054   2.10627
   A15        2.09845    .00050    .00001    .00094    .00096   2.09941
   A16        2.08151    .00041   -.00002   -.00044   -.00045   2.08105
   A17        2.09922    .00088   -.00008   -.00038   -.00046   2.09876
   A18        2.08474   -.00068    .00006    .00053    .00059   2.08533
   A19        2.09554   -.00006    .00001   -.00125   -.00124   2.09430
   A20        2.08333    .00022   -.00002    .00113    .00111   2.08444
   A21        2.09007    .00004   -.00001    .00052    .00052   2.09059
   A22        2.08738   -.00042    .00001   -.00106   -.00105   2.08633
   A23        2.10207   -.00038    .00002   -.00117   -.00115   2.10092
   A24        2.09528    .00012   -.00001    .00112    .00110   2.09639
    D1        -.23977   -.00001    .00094   -.09300   -.09210   -.33187
    D2        1.80572   -.00045    .00090   -.10023   -.09936   1.70635
    D3        1.97700   -.00038    .00117   -.07322   -.07202   1.90498
    D4       -2.26070   -.00082    .00113   -.08045   -.07928  -2.33999
    D5        2.44682    .00059    .00226    .03293    .03519   2.48201
    D6         .25761    .00012    .00210    .00675    .00886    .26646
    D7        -.78678    .00082    .00211    .03752    .03962   -.74716
    D8        3.30719    .00034    .00195    .01133    .01329   3.32048
    D9       -3.24440    .00024   -.00021    .00345    .00325  -3.24116
   D10        -.01268   -.00002   -.00005   -.00099   -.00105   -.01373
   D11        -.08816    .00010   -.00013    .00492    .00479   -.08337
   D12       -3.13962   -.00017    .00002    .00047    .00049  -3.13913
   D13        3.23518   -.00002    .00014   -.00270   -.00256   3.23262
   D14         .00358    .00006    .00000    .00186    .00185    .00543
   D15         .07281    .00003    .00016   -.00123   -.00107    .07174
   D16        3.12440    .00011    .00002    .00332    .00334   3.12774
   D17        -.00871    .00007   -.00003    .00056    .00053   -.00818
   D18        3.13795   -.00006   -.00002   -.00202   -.00203   3.13592
   D19       -3.14516    .00010    .00000    .00116    .00116  -3.14400
   D20         .00150   -.00003    .00001   -.00142   -.00140    .00010
   D21         .01541   -.00005    .00007   -.00021   -.00014    .01527
   D22        3.14249    .00009    .00000   -.00165   -.00165   3.14084
   D23        3.15190   -.00008    .00004   -.00082   -.00077   3.15113
   D24        -.00420    .00007   -.00003   -.00226   -.00228   -.00649
   D25        -.00046   -.00005   -.00002    .00030    .00028   -.00018
   D26       -3.14711    .00008   -.00004    .00287    .00283  -3.14428
   D27        3.14497   -.00006    .00000   -.00148   -.00148   3.14349
   D28        -.00167    .00007   -.00002    .00108    .00106   -.00061
   D29         .00294   -.00002    .00004   -.00154   -.00149    .00145
   D30       -3.11806   -.00010    .00002   -.00298   -.00296  -3.12101
   D31        3.14069   -.00001    .00002    .00025    .00027   3.14096
   D32         .01970   -.00008    .00000   -.00119   -.00120    .01850
         Item               Value     Threshold  Converged?
 Maximum Force             .004235      .000450     NO 
 RMS     Force             .001081      .000300     NO 
 Maximum Displacement      .133372      .001800     NO 
 RMS     Displacement      .023518      .001200     NO 
 Predicted change in Energy=-1.274948D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .823275   -2.591541     .498309
    2          7           -.149039   -2.730500     .734277
    3          1           -.197522   -2.766368    1.742614
    4          7           -.935229   -1.687774     .319696
    5          6           -.336313    -.423538     .018731
    6          1          -1.503536   -2.009167    -.452760
    7          6            .691151    2.160488    -.441500
    8          6           -.804687     .360346   -1.059391
    9          6            .666340     .114589     .858784
   10          6           -.298283    1.639838   -1.274673
   11          6           1.168599    1.392484     .622781
   12          1          -1.586599    -.028811   -1.730732
   13          1           1.043120    -.466252    1.715420
   14          1           -.682002    2.239212   -2.114560
   15          1           1.949364    1.800345    1.285228
   16          1           1.092676    3.169707    -.617829
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.010141    .000000
  3  H    1.618915   1.010139    .000000
  4  N    1.985204   1.370128   1.931910    .000000
  5  C    2.504971   2.422634   2.912025   1.430934    .000000
  6  H    2.580260   1.940114   2.664338   1.011412   2.024582
  7  C    4.845873   5.100014   5.462052   4.246605   2.818632
  8  C    3.713533   3.633243   4.242196   2.472593   1.412868
  9  C    2.734541   2.962243   3.134858   2.470659   1.414420
 10  C    4.722915   4.812277   5.341239   3.744424   2.435541
 11  C    4.000900   4.329850   4.518447   3.742451   2.434661
 12  H    4.164576   3.929627   4.635503   2.716743   2.186239
 13  H    2.458973   2.740567   2.613517   2.711832   2.187102
 14  H    5.694657   5.753083   6.337850   4.627196   3.429383
 15  H    4.601738   5.023486   5.066873   4.628186   3.431325
 16  H    5.874549   6.179199   6.517154   5.346632   3.919009
              6          7          8          9         10
  6  H     .000000
  7  C    4.711985    .000000
  8  C    2.543813   2.420709    .000000
  9  C    3.307394   2.424264   2.429756    .000000
 10  C    3.929811   1.394358   1.392800   2.794373    .000000
 11  C    4.457390   1.396596   2.790854   1.393189   2.411070
 12  H    2.358372   3.412228   1.101602   3.435388   2.156882
 13  H    3.683348   3.417009   3.434710   1.101438   3.895592
 14  H    4.635215   2.165843   2.158372   3.895230   1.100863
 15  H    5.427293   2.166655   3.893024   2.160967   3.410392
 16  H    5.795542   1.100380   3.418695   3.419926   2.169495
             11         12         13         14         15
 11  C     .000000
 12  H    3.892328    .000000
 13  H    2.159746   4.356919    .000000
 14  H    3.410968   2.471750   4.996432    .000000
 15  H    1.102171   4.994483   2.478670   4.321487    .000000
 16  H    2.168732   4.318285   4.320499   2.501101   2.496136
             16
 16  H     .000000
 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          -2.419163     .782049    1.081999
    2          7          -2.800334     .269422     .299497
    3          1          -3.107533     .958045    -.372669
    4          7          -1.857878    -.514056    -.313031
    5          6           -.467869    -.242866    -.108329
    6          1          -2.069499   -1.481296    -.106591
    7          6           2.294650     .286332     .073676
    8          6            .464955   -1.297349     .010412
    9          6            .014988    1.086462    -.126289
   10          6           1.829076   -1.027891     .090779
   11          6           1.382219    1.338071    -.034931
   12          1            .121488   -2.343935     .025112
   13          1           -.685587    1.929920    -.230882
   14          1           2.541448   -1.863072     .173820
   15          1           1.745478    2.378540    -.050686
   16          1           3.372733     .495636     .142721
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9560798      1.5054412      1.1793500
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.3662018243 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    358.770562 Diff= 3.15D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.963289 Diff=-3.16D+01 RMSDP= 1.17D-02.
 It=  3 PL= 3.10D-02 DiagD=T ESCF=     22.387395 Diff=-2.06D+00 RMSDP= 5.32D-03.
 It=  4 PL= 6.95D-03 DiagD=F ESCF=     19.506130 Diff=-2.88D-01 RMSDP= 6.61D-04.
 It=  5 PL= 4.22D-03 DiagD=F ESCF=     20.316050 Diff= 8.10D-02 RMSDP= 3.57D-04.
 It=  6 PL= 2.56D-03 DiagD=F ESCF=     20.304772 Diff=-1.13D-03 RMSDP= 4.95D-04.
 It=  7 PL= 1.84D-04 DiagD=F ESCF=     20.291280 Diff=-1.35D-03 RMSDP= 2.56D-05.
 It=  8 PL= 1.25D-04 DiagD=F ESCF=     20.298972 Diff= 7.69D-04 RMSDP= 1.33D-05.
 It=  9 PL= 7.98D-05 DiagD=F ESCF=     20.298956 Diff=-1.55D-06 RMSDP= 1.84D-05.
 It= 10 PL= 1.24D-05 DiagD=F ESCF=     20.298938 Diff=-1.78D-06 RMSDP= 1.90D-06.
 It= 11 PL= 7.64D-06 DiagD=F ESCF=     20.298948 Diff= 9.57D-07 RMSDP= 1.13D-06.
 Energy=     .074598711225 NIter=  12.
 Dipole moment=   .374738   .260357   .325800
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .002513456    -.000013699    -.001327029
    2          7           -.003307423     .000072060    -.002708440
    3          1           -.000761537     .000560070     .002671917
    4          7            .000434106     .001376195     .001102252
    5          6            .001618136     .002569979     .001120368
    6          1            .001359973    -.000323074    -.001342012
    7          6            .000562407    -.001536434     .001894827
    8          6           -.000612840    -.000603824     .001098453
    9          6           -.000610560     .000736511    -.001915571
   10          6            .000347434    -.001697533     .001127024
   11          6           -.001228368    -.000718156    -.001274733
   12          1            .000605683    -.000056703     .000465380
   13          1            .000375444     .001407086    -.000595441
   14          1            .000147485    -.000173253     .000267696
   15          1           -.000996018    -.000616623    -.000626627
   16          1           -.000447378    -.000982602     .000041935
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .003307423 RMS      .001280955
 Internal  Forces:  Max      .003611174 RMS      .001254427

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  13 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10 12 13
 Trust test= 1.22D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00223    .00906    .01894    .02003    .02040
     Eigenvalues ---     .02055    .02103    .02118    .02189    .02198
     Eigenvalues ---     .02227    .03360    .06269    .13578    .15810
     Eigenvalues ---     .15984    .15990    .16028    .16052    .16543
     Eigenvalues ---     .18651    .21925    .22036    .22471    .24124
     Eigenvalues ---     .34777    .35292    .35318    .35338    .35384
     Eigenvalues ---     .35463    .35934    .37078    .40901    .42132
     Eigenvalues ---     .44360    .45509    .45661    .48034    .58516
     Eigenvalues ---     .69994   1.135651000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-4.40691703D-04.
 Quartic linear search produced a step of   .19420.
 Iteration  1 RMS(Cart)=   .03548570 RMS(Int)=   .00196015
 Iteration  2 RMS(Cart)=   .00198856 RMS(Int)=   .00019124
 Iteration  3 RMS(Cart)=   .00022463 RMS(Int)=   .00003452
 Iteration  4 RMS(Cart)=   .00002626 RMS(Int)=   .00002298
 Iteration  5 RMS(Cart)=   .00000302 RMS(Int)=   .00002283
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90889    .00273    .00100    .00937    .01038   1.91927
    R2        1.90889    .00268    .00003    .00794    .00797   1.91685
    R3        2.58917   -.00178   -.00014   -.00605   -.00618   2.58298
    R4        2.70407   -.00191    .00105   -.00682   -.00576   2.69831
    R5        1.91129    .00036    .00128    .00239    .00368   1.91497
    R6        2.66993   -.00330    .00128   -.00066    .00063   2.67056
    R7        2.67287   -.00244   -.00034   -.01179   -.01212   2.66075
    R8        2.63495   -.00134    .00040    .00028    .00067   2.63563
    R9        2.63201   -.00256    .00004   -.00373   -.00368   2.62833
   R10        2.63918   -.00343    .00007   -.00577   -.00571   2.63347
   R11        2.63275   -.00351    .00067   -.00419   -.00352   2.62922
   R12        2.08173   -.00069    .00003   -.00184   -.00181   2.07991
   R13        2.08142   -.00108    .00003   -.00362   -.00359   2.07783
   R14        2.08033   -.00035    .00002   -.00058   -.00056   2.07977
   R15        2.08280   -.00131    .00001   -.00368   -.00367   2.07913
   R16        2.07942   -.00107   -.00011   -.00307   -.00319   2.07623
    A1        1.85904    .00070   -.00086    .00110    .00024   1.85928
    A2        1.95729    .00037   -.00098   -.00304   -.00403   1.95327
    A3        1.87709   -.00137    .00030    .00001    .00031   1.87741
    A4        2.08962    .00227   -.00003   -.00248   -.00253   2.08709
    A5        1.88776   -.00112    .00309   -.00008    .00297   1.89073
    A6        1.93402   -.00112    .00065   -.01047   -.00985   1.92418
    A7        2.10822   -.00361    .00027   -.01140   -.01119   2.09704
    A8        2.10356    .00269   -.00019    .00456    .00432   2.10789
    A9        2.06817    .00093   -.00002    .00802    .00799   2.07616
   A10        2.10261   -.00080   -.00010   -.00656   -.00665   2.09596
   A11        2.10443   -.00006    .00002    .00005    .00007   2.10450
   A12        2.08587    .00012    .00001    .00101    .00100   2.08688
   A13        2.09893   -.00025   -.00002   -.00290   -.00292   2.09601
   A14        2.10627    .00006    .00010    .00039    .00049   2.10676
   A15        2.09941    .00011    .00019    .00264    .00281   2.10222
   A16        2.08105    .00069   -.00009    .00401    .00391   2.08496
   A17        2.09876    .00132   -.00009    .00599    .00590   2.10466
   A18        2.08533   -.00107    .00012   -.00299   -.00289   2.08245
   A19        2.09430    .00000   -.00024   -.00107   -.00131   2.09299
   A20        2.08444    .00006    .00022    .00103    .00125   2.08569
   A21        2.09059    .00017    .00010    .00187    .00198   2.09257
   A22        2.08633   -.00024   -.00020   -.00227   -.00247   2.08386
   A23        2.10092   -.00020   -.00022   -.00277   -.00299   2.09793
   A24        2.09639    .00008    .00021    .00177    .00199   2.09838
    D1        -.33187   -.00004   -.01789   -.11151   -.12939   -.46126
    D2        1.70635    .00018   -.01930   -.11186   -.13115   1.57520
    D3        1.90498   -.00080   -.01399   -.12882   -.14280   1.76218
    D4       -2.33999   -.00058   -.01540   -.12917   -.14457  -2.48455
    D5        2.48201   -.00006    .00683   -.00764   -.00076   2.48125
    D6         .26646    .00065    .00172    .00519    .00692    .27339
    D7        -.74716    .00007    .00769    .00871    .01639   -.73077
    D8        3.32048    .00079    .00258    .02154    .02407   3.34455
    D9       -3.24116    .00025    .00063    .01215    .01273  -3.22843
   D10        -.01373    .00003   -.00020   -.00374   -.00395   -.01768
   D11        -.08337    .00007    .00093    .00598    .00687   -.07649
   D12       -3.13913   -.00015    .00010   -.00990   -.00981  -3.14893
   D13        3.23262    .00009   -.00050   -.00777   -.00836   3.22426
   D14         .00543    .00000    .00036    .00725    .00764    .01307
   D15         .07174    .00007   -.00021   -.00196   -.00223    .06951
   D16        3.12774   -.00002    .00065    .01306    .01377   3.14151
   D17        -.00818    .00005    .00010    .00491    .00502   -.00316
   D18        3.13592    .00000   -.00039    .00098    .00060   3.13652
   D19       -3.14400    .00006    .00022    .00364    .00385  -3.14015
   D20         .00010    .00001   -.00027   -.00030   -.00057   -.00047
   D21         .01527   -.00006   -.00003   -.00238   -.00242    .01285
   D22        3.14084    .00011   -.00032    .00371    .00337   3.14421
   D23        3.15113   -.00006   -.00015   -.00111   -.00126   3.14986
   D24        -.00649    .00011   -.00044    .00498    .00453   -.00196
   D25        -.00018   -.00003    .00005   -.00140   -.00133   -.00152
   D26       -3.14428    .00002    .00055    .00252    .00308  -3.14120
   D27        3.14349    .00002   -.00029   -.00177   -.00206   3.14143
   D28        -.00061    .00006    .00021    .00215    .00236    .00175
   D29         .00145    .00001   -.00029   -.00473   -.00503   -.00358
   D30       -3.12101    .00000   -.00057   -.01059   -.01117  -3.13219
   D31        3.14096   -.00004    .00005   -.00436   -.00430   3.13666
   D32         .01850   -.00005   -.00023   -.01022   -.01045    .00805
         Item               Value     Threshold  Converged?
 Maximum Force             .003611      .000450     NO 
 RMS     Force             .001254      .000300     NO 
 Maximum Displacement      .161982      .001800     NO 
 RMS     Displacement      .035487      .001200     NO 
 Predicted change in Energy=-2.076105D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .796964   -2.629219     .416382
    2          7           -.160068   -2.717432     .744739
    3          1           -.122363   -2.678659    1.757652
    4          7           -.942454   -1.679832     .321002
    5          6           -.342377    -.416794     .032038
    6          1          -1.491004   -1.996640    -.469958
    7          6            .692687    2.152305    -.435894
    8          6           -.805589     .356796   -1.056138
    9          6            .656248     .114925     .870194
   10          6           -.292046    1.630763   -1.274655
   11          6           1.161378    1.389216     .631848
   12          1          -1.580517    -.037546   -1.730968
   13          1           1.036163    -.463675    1.724520
   14          1           -.665386    2.227881   -2.120420
   15          1           1.938199    1.795300    1.296791
   16          1           1.097412    3.157544    -.617054
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.015632    .000000
  3  H    1.626840   1.014356    .000000
  4  N    1.983937   1.366856   1.932400    .000000
  5  C    2.518064   2.415391   2.853452   1.427886    .000000
  6  H    2.533881   1.940727   2.701958   1.013357   2.016744
  7  C    4.858006   5.082855   5.367882   4.234601   2.809019
  8  C    3.694967   3.620875   4.195021   2.462336   1.413199
  9  C    2.784973   2.950315   3.032809   2.465484   1.408007
 10  C    4.710945   4.796058   5.272077   3.732184   2.429500
 11  C    4.040674   4.315498   4.411693   3.733871   2.425433
 12  H    4.120716   3.915174   4.612175   2.704590   2.187466
 13  H    2.541264   2.733196   2.499887   2.713637   2.183362
 14  H    5.671442   5.737648   6.277615   4.616008   3.425159
 15  H    4.653376   5.007218   4.947183   4.618102   3.419648
 16  H    5.885991   6.160445   6.417815   5.333030   3.907711
              6          7          8          9         10
  6  H     .000000
  7  C    4.688647    .000000
  8  C    2.520330   2.419377    .000000
  9  C    3.296272   2.420353   2.430272    .000000
 10  C    3.904240   1.394713   1.390852   2.792383    .000000
 11  C    4.439947   1.393574   2.790008   1.391324   2.409469
 12  H    2.331567   3.411762   1.100643   3.434008   2.156765
 13  H    3.681344   3.410090   3.434717   1.099539   3.891768
 14  H    4.610016   2.165110   2.157154   3.892951   1.100568
 15  H    5.409219   2.163550   3.890237   2.156164   3.407844
 16  H    5.769502   1.098694   3.414439   3.415269   2.166585
             11         12         13         14         15
 11  C     .000000
 12  H    3.890571    .000000
 13  H    2.154719   4.355341    .000000
 14  H    3.408138   2.474126   4.992325    .000000
 15  H    1.100229   4.990793   2.469734   4.317767    .000000
 16  H    2.165834   4.315172   4.312766   2.496365   2.495083
             16
 16  H     .000000
 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          -2.434951     .697233    1.142649
    2          7          -2.791426     .270473     .292760
    3          1          -3.012630    1.030848    -.341130
    4          7          -1.852822    -.514597    -.316324
    5          6           -.466133    -.237257    -.118751
    6          1          -2.052390   -1.482373    -.091660
    7          6           2.286823     .285740     .076935
    8          6            .459340   -1.298083     .004857
    9          6            .012191    1.086977    -.128440
   10          6           1.820992   -1.028777     .093439
   11          6           1.377696    1.336176    -.033157
   12          1            .111824   -2.342282     .022119
   13          1           -.684053    1.932681    -.223385
   14          1           2.533781   -1.862695     .181544
   15          1           1.739268    2.375210    -.046552
   16          1           3.363442     .491585     .152075
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9508032      1.5169984      1.1868339
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.7130567909 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.68D-01 DiagD=T ESCF=    360.135907 Diff= 3.17D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     43.074461 Diff=-3.17D+01 RMSDP= 1.18D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.370163 Diff=-2.07D+00 RMSDP= 5.34D-03.
 It=  4 PL= 6.12D-03 DiagD=F ESCF=     19.458239 Diff=-2.91D-01 RMSDP= 6.61D-04.
 It=  5 PL= 3.72D-03 DiagD=F ESCF=     20.273997 Diff= 8.16D-02 RMSDP= 3.53D-04.
 It=  6 PL= 2.27D-03 DiagD=F ESCF=     20.262863 Diff=-1.11D-03 RMSDP= 4.79D-04.
 It=  7 PL= 1.88D-04 DiagD=F ESCF=     20.250059 Diff=-1.28D-03 RMSDP= 2.57D-05.
 It=  8 PL= 1.25D-04 DiagD=F ESCF=     20.257321 Diff= 7.26D-04 RMSDP= 1.36D-05.
 It=  9 PL= 7.85D-05 DiagD=F ESCF=     20.257305 Diff=-1.62D-06 RMSDP= 1.82D-05.
 It= 10 PL= 1.28D-05 DiagD=F ESCF=     20.257287 Diff=-1.78D-06 RMSDP= 2.10D-06.
 It= 11 PL= 8.00D-06 DiagD=F ESCF=     20.257296 Diff= 9.11D-07 RMSDP= 1.34D-06.
 Energy=     .074445641206 NIter=  12.
 Dipole moment=   .416009   .248218   .403271
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000540660    -.001073853     .000459057
    2          7            .000655874    -.000589461     .000238878
    3          1           -.000385165    -.000134907    -.000676945
    4          7           -.002704120    -.002344853     .000182541
    5          6           -.001026197     .001628312    -.003447427
    6          1            .000994463    -.000836944     .000395565
    7          6            .000017771    -.000422627     .000128153
    8          6            .000377056     .000815636     .001158860
    9          6            .001631153     .001183960     .000517557
   10          6           -.000339696    -.000196623     .000069269
   11          6            .000521677     .001144732    -.000119078
   12          1            .000047821    -.000080919     .000232616
   13          1            .000461131     .000483430     .000710861
   14          1            .000060295     .000009607     .000024232
   15          1            .000176985     .000165838     .000143314
   16          1            .000051612     .000248675    -.000017450
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .003447427 RMS      .000946369
 Internal  Forces:  Max      .005358270 RMS      .001107462

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  14 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 13 14
 Trust test= 7.37D-01 RLast= 2.80D-01 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00169    .01052    .01984    .02002    .02043
     Eigenvalues ---     .02074    .02105    .02119    .02189    .02209
     Eigenvalues ---     .02232    .03375    .06427    .13671    .15952
     Eigenvalues ---     .15980    .16009    .16034    .16222    .16585
     Eigenvalues ---     .18911    .21951    .22048    .23449    .25124
     Eigenvalues ---     .35267    .35305    .35315    .35350    .35417
     Eigenvalues ---     .35538    .36037    .39998    .41516    .44014
     Eigenvalues ---     .44274    .45620    .47713    .48066    .59903
     Eigenvalues ---     .70283   1.141271000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.95264266D-04.
 Quartic linear search produced a step of  -.24270.
 Iteration  1 RMS(Cart)=   .02970469 RMS(Int)=   .00064818
 Iteration  2 RMS(Cart)=   .00075742 RMS(Int)=   .00003831
 Iteration  3 RMS(Cart)=   .00004352 RMS(Int)=   .00001300
 Iteration  4 RMS(Cart)=   .00000305 RMS(Int)=   .00001274
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91927   -.00075   -.00252    .00102   -.00150   1.91777
    R2        1.91685   -.00070   -.00193   -.00050   -.00244   1.91442
    R3        2.58298    .00122    .00150   -.00300   -.00150   2.58148
    R4        2.69831    .00536    .00140    .00471    .00611   2.70442
    R5        1.91497   -.00059   -.00089   -.00049   -.00138   1.91359
    R6        2.67056   -.00065   -.00015    .00060    .00045   2.67101
    R7        2.66075    .00394    .00294    .00198    .00493   2.66567
    R8        2.63563   -.00004   -.00016    .00110    .00093   2.63656
    R9        2.62833   -.00010    .00089   -.00111   -.00022   2.62811
   R10        2.63347   -.00044    .00139   -.00129    .00009   2.63356
   R11        2.62922    .00110    .00086    .00280    .00366   2.63288
   R12        2.07991   -.00015    .00044   -.00058   -.00014   2.07977
   R13        2.07783    .00046    .00087    .00055    .00142   2.07924
   R14        2.07977   -.00003    .00014   -.00005    .00009   2.07986
   R15        2.07913    .00027    .00089    .00030    .00119   2.08032
   R16        2.07623    .00025    .00077   -.00001    .00077   2.07700
    A1        1.85928   -.00013   -.00006    .00044    .00036   1.85964
    A2        1.95327    .00186    .00098    .00589    .00686   1.96013
    A3        1.87741   -.00030   -.00008    .00202    .00194   1.87934
    A4        2.08709    .00393    .00061    .00653    .00711   2.09420
    A5        1.89073   -.00201   -.00072    .00238    .00161   1.89234
    A6        1.92418   -.00059    .00239    .00262    .00496   1.92914
    A7        2.09704   -.00091    .00272   -.00076    .00192   2.09896
    A8        2.10789    .00252   -.00105    .00211    .00102   2.10891
    A9        2.07616   -.00163   -.00194   -.00208   -.00403   2.07212
   A10        2.09596    .00101    .00161    .00084    .00246   2.09842
   A11        2.10450    .00049   -.00002    .00108    .00106   2.10556
   A12        2.08688    .00008   -.00024   -.00025   -.00050   2.08638
   A13        2.09601    .00027    .00071    .00131    .00202   2.09803
   A14        2.10676   -.00022   -.00012   -.00087   -.00099   2.10577
   A15        2.10222   -.00070   -.00068   -.00129   -.00197   2.10024
   A16        2.08496   -.00031   -.00095    .00040   -.00056   2.08441
   A17        2.10466    .00071   -.00143    .00098   -.00046   2.10420
   A18        2.08245   -.00098    .00070   -.00230   -.00161   2.08084
   A19        2.09299   -.00030    .00032   -.00145   -.00113   2.09186
   A20        2.08569   -.00019   -.00030    .00036    .00006   2.08575
   A21        2.09257    .00004   -.00048    .00092    .00044   2.09301
   A22        2.08386    .00018    .00060   -.00005    .00055   2.08441
   A23        2.09793   -.00005    .00073   -.00078   -.00005   2.09788
   A24        2.09838   -.00003   -.00048    .00104    .00056   2.09893
    D1        -.46126   -.00059    .03140   -.10064   -.06925   -.53051
    D2        1.57520    .00010    .03183   -.09560   -.06377   1.51143
    D3        1.76218   -.00005    .03466   -.08903   -.05437   1.70781
    D4       -2.48455    .00065    .03509   -.08399   -.04889  -2.53344
    D5        2.48125    .00063    .00018    .07132    .07153   2.55278
    D6         .27339    .00067   -.00168    .05957    .05788    .33127
    D7        -.73077    .00017   -.00398    .05902    .05505   -.67572
    D8        3.34455    .00021   -.00584    .04727    .04140   3.38596
    D9       -3.22843   -.00018   -.00309   -.00982   -.01289  -3.24132
   D10        -.01768    .00011    .00096    .00209    .00304   -.01464
   D11        -.07649   -.00013   -.00167   -.00533   -.00699   -.08348
   D12       -3.14893    .00016    .00238    .00658    .00895  -3.13998
   D13        3.22426    .00029    .00203    .00876    .01079   3.23505
   D14         .01307   -.00014   -.00185   -.00335   -.00520    .00787
   D15         .06951    .00013    .00054    .00698    .00753    .07704
   D16        3.14151   -.00030   -.00334   -.00512   -.00847   3.13304
   D17        -.00316   -.00007   -.00122   -.00248   -.00370   -.00685
   D18        3.13652    .00003   -.00015   -.00049   -.00064   3.13589
   D19       -3.14015   -.00005   -.00093   -.00148   -.00241  -3.14256
   D20        -.00047    .00004    .00014    .00051    .00065    .00018
   D21         .01285    .00001    .00059    .00084    .00143    .01428
   D22        3.14421   -.00004   -.00082   -.00362   -.00444   3.13977
   D23        3.14986    .00000    .00031   -.00016    .00015   3.15001
   D24        -.00196   -.00005   -.00110   -.00462   -.00572   -.00768
   D25        -.00152    .00004    .00032    .00120    .00152    .00000
   D26       -3.14120   -.00005   -.00075   -.00079   -.00154  -3.14274
   D27        3.14143    .00012    .00050    .00383    .00433   3.14576
   D28         .00175    .00003   -.00057    .00184    .00127    .00302
   D29        -.00358    .00006    .00122    .00172    .00294   -.00064
   D30       -3.13219    .00020    .00271    .00345    .00616  -3.12603
   D31        3.13666   -.00002    .00104   -.00090    .00015   3.13680
   D32         .00805    .00013    .00254    .00083    .00336    .01141
         Item               Value     Threshold  Converged?
 Maximum Force             .005358      .000450     NO 
 RMS     Force             .001107      .000300     NO 
 Maximum Displacement      .103289      .001800     NO 
 RMS     Displacement      .029690      .001200     NO 
 Predicted change in Energy=-1.129318D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .788687   -2.672159     .445126
    2          7           -.170128   -2.715811     .774770
    3          1           -.133158   -2.623267    1.782923
    4          7           -.931744   -1.689815     .291659
    5          6           -.328203    -.424141     .005470
    6          1          -1.449473   -2.026017    -.511050
    7          6            .693688    2.159765    -.436470
    8          6           -.801149     .363992   -1.068294
    9          6            .672866     .106036     .846069
   10          6           -.295860    1.643330   -1.273545
   11          6           1.172536    1.386749     .619621
   12          1          -1.582728    -.022848   -1.739665
   13          1           1.057217    -.478095    1.695597
   14          1           -.678423    2.249700   -2.108598
   15          1           1.950439    1.789546    1.286337
   16          1           1.091680    3.169719    -.608560
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014838    .000000
  3  H    1.625389   1.013067    .000000
  4  N    1.987067   1.366061   1.932082    .000000
  5  C    2.548397   2.422511   2.834349   1.431117    .000000
  6  H    2.518160   1.940584   2.711402   1.012628   2.022386
  7  C    4.912609   5.097501   5.337300   4.241635   2.813564
  8  C    3.746496   3.644208   4.183224   2.466708   1.413436
  9  C    2.809367   2.945937   2.996075   2.471280   1.410614
 10  C    4.770065   4.818040   5.250935   3.736853   2.431330
 11  C    4.080751   4.319470   4.374738   3.741765   2.430787
 12  H    4.173221   3.945867   4.612164   2.707183   2.186405
 13  H    2.539627   2.713240   2.454868   2.719426   2.186054
 14  H    5.735732   5.764415   6.259957   4.620085   3.426568
 15  H    4.686590   5.005672   4.905190   4.626264   3.425382
 16  H    5.943871   6.176182   6.385773   5.340385   3.912663
              6          7          8          9         10
  6  H     .000000
  7  C    4.703134    .000000
  8  C    2.538304   2.420442    .000000
  9  C    3.300264   2.421392   2.429824    .000000
 10  C    3.921267   1.395208   1.390738   2.791857    .000000
 11  C    4.449756   1.393620   2.791151   1.393261   2.409585
 12  H    2.353708   3.412358   1.100568   3.433706   2.156257
 13  H    3.680876   3.411183   3.435365   1.100289   3.891924
 14  H    4.629087   2.164899   2.157126   3.892471   1.100615
 15  H    5.417428   2.164383   3.892009   2.158758   3.408847
 16  H    5.784690   1.099100   3.415591   3.417236   2.167334
             11         12         13         14         15
 11  C     .000000
 12  H    3.891617    .000000
 13  H    2.156077   4.356328    .000000
 14  H    3.407919   2.473531   4.992516    .000000
 15  H    1.100858   4.992468   2.471343   4.318361    .000000
 16  H    2.166552   4.315593   4.314728   2.495959   2.496594
             16
 16  H     .000000
 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          -2.489924     .709191    1.120752
    2          7          -2.803667     .281039     .255797
    3          1          -2.974770    1.037991    -.395395
    4          7          -1.854184    -.532672    -.294185
    5          6           -.465836    -.246534    -.097436
    6          1          -2.060556   -1.488515    -.031142
    7          6           2.290301     .294734     .066522
    8          6            .470420   -1.300033     .009170
    9          6            .007425    1.082255    -.110756
   10          6           1.831329   -1.022739     .081178
   11          6           1.374132    1.340484    -.029493
   12          1            .130502   -2.346732     .020534
   13          1           -.694095    1.925117    -.200696
   14          1           2.550396   -1.852624     .155919
   15          1           1.729645    2.382233    -.045561
   16          1           3.367127     .505775     .129197
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9617631      1.5116326      1.1804806
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.5417855213 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.67D-01 DiagD=T ESCF=    359.968757 Diff= 3.17D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.908306 Diff=-3.17D+01 RMSDP= 1.17D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.312461 Diff=-2.06D+00 RMSDP= 5.32D-03.
 It=  4 PL= 7.19D-03 DiagD=F ESCF=     19.429712 Diff=-2.88D-01 RMSDP= 6.68D-04.
 It=  5 PL= 4.39D-03 DiagD=F ESCF=     20.239697 Diff= 8.10D-02 RMSDP= 3.65D-04.
 It=  6 PL= 2.68D-03 DiagD=F ESCF=     20.228088 Diff=-1.16D-03 RMSDP= 5.18D-04.
 It=  7 PL= 1.88D-04 DiagD=F ESCF=     20.213501 Diff=-1.46D-03 RMSDP= 2.58D-05.
 It=  8 PL= 1.22D-04 DiagD=F ESCF=     20.221917 Diff= 8.42D-04 RMSDP= 1.31D-05.
 It=  9 PL= 7.76D-05 DiagD=F ESCF=     20.221902 Diff=-1.54D-06 RMSDP= 1.73D-05.
 It= 10 PL= 1.22D-05 DiagD=F ESCF=     20.221885 Diff=-1.62D-06 RMSDP= 1.62D-06.
 It= 11 PL= 7.48D-06 DiagD=F ESCF=     20.221894 Diff= 8.91D-07 RMSDP= 8.52D-07.
 Energy=     .074315538760 NIter=  12.
 Dipole moment=   .407702   .253437   .419395
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000155622    -.000261158     .000019523
    2          7           -.000401148    -.000133621    -.000866818
    3          1           -.000451708    -.000174275     .000198586
    4          7           -.000461909     .000540182    -.000159981
    5          6           -.000327674     .000817054    -.000476636
    6          1            .001076678    -.000311146     .000058880
    7          6           -.000278061    -.000683040     .000185383
    8          6           -.000035628    -.000388470     .001512505
    9          6            .000783645     .001377156    -.000761727
   10          6            .000461314    -.000293346     .000252600
   11          6           -.000560352    -.000879559    -.000000911
   12          1            .000136520    -.000198763     .000040945
   13          1            .000439878     .000878571     .000097868
   14          1           -.000016040    -.000046586     .000055685
   15          1           -.000171930    -.000171769    -.000182059
   16          1           -.000037964    -.000071231     .000026154
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001512505 RMS      .000516159
 Internal  Forces:  Max      .002900507 RMS      .000721051

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  15 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 13 14 15
 Trust test= 1.15D+00 RLast= 1.69D-01 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00223    .00848    .01996    .02008    .02045
     Eigenvalues ---     .02086    .02116    .02122    .02189    .02219
     Eigenvalues ---     .02273    .03363    .06338    .13728    .15944
     Eigenvalues ---     .15983    .16015    .16033    .16369    .16545
     Eigenvalues ---     .18915    .21982    .22055    .23442    .25130
     Eigenvalues ---     .35296    .35307    .35340    .35361    .35495
     Eigenvalues ---     .35788    .36115    .41026    .42454    .44032
     Eigenvalues ---     .44281    .45760    .47552    .48115    .59714
     Eigenvalues ---     .75607    .982041000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-9.89967750D-05.
 Quartic linear search produced a step of   .13902.
 Iteration  1 RMS(Cart)=   .02047440 RMS(Int)=   .00023016
 Iteration  2 RMS(Cart)=   .00031977 RMS(Int)=   .00000606
 Iteration  3 RMS(Cart)=   .00000936 RMS(Int)=   .00000244
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91777   -.00016   -.00021   -.00155   -.00176   1.91600
    R2        1.91442    .00017   -.00034   -.00022   -.00056   1.91386
    R3        2.58148   -.00036   -.00021   -.00063   -.00084   2.58064
    R4        2.70442    .00032    .00085   -.00077    .00008   2.70450
    R5        1.91359   -.00049   -.00019   -.00076   -.00095   1.91264
    R6        2.67101   -.00176    .00006   -.00148   -.00142   2.66959
    R7        2.66567    .00074    .00068    .00035    .00103   2.66671
    R8        2.63656   -.00083    .00013   -.00083   -.00071   2.63586
    R9        2.62811   -.00067   -.00003   -.00025   -.00028   2.62784
   R10        2.63356   -.00083    .00001   -.00018   -.00017   2.63339
   R11        2.63288   -.00158    .00051   -.00185   -.00134   2.63154
   R12        2.07977   -.00005   -.00002    .00017    .00015   2.07992
   R13        2.07924   -.00024    .00020   -.00037   -.00018   2.07907
   R14        2.07986   -.00006    .00001    .00004    .00006   2.07992
   R15        2.08032   -.00029    .00017   -.00032   -.00015   2.08017
   R16        2.07700   -.00008    .00011    .00011    .00022   2.07722
    A1        1.85964    .00019    .00005    .00187    .00191   1.86155
    A2        1.96013    .00046    .00095    .00097    .00192   1.96205
    A3        1.87934   -.00010    .00027    .00145    .00171   1.88105
    A4        2.09420    .00274    .00099    .00347    .00446   2.09866
    A5        1.89234   -.00133    .00022   -.00424   -.00403   1.88831
    A6        1.92914   -.00093    .00069   -.00335   -.00266   1.92648
    A7        2.09896   -.00259    .00027   -.00395   -.00369   2.09527
    A8        2.10891    .00290    .00014    .00459    .00473   2.11364
    A9        2.07212   -.00030   -.00056   -.00055   -.00112   2.07101
   A10        2.09842    .00031    .00034    .00069    .00104   2.09946
   A11        2.10556   -.00008    .00015   -.00044   -.00029   2.10527
   A12        2.08638    .00001   -.00007   -.00009   -.00016   2.08622
   A13        2.09803   -.00006    .00028    .00014    .00042   2.09845
   A14        2.10577    .00013   -.00014    .00026    .00012   2.10589
   A15        2.10024   -.00035   -.00027   -.00076   -.00104   2.09921
   A16        2.08441    .00004   -.00008    .00011    .00003   2.08444
   A17        2.10420    .00102   -.00006    .00258    .00251   2.10671
   A18        2.08084   -.00096   -.00022   -.00270   -.00292   2.07792
   A19        2.09186    .00007   -.00016    .00032    .00016   2.09202
   A20        2.08575    .00001    .00001    .00013    .00014   2.08588
   A21        2.09301   -.00001    .00006    .00018    .00024   2.09325
   A22        2.08441   -.00012    .00008   -.00044   -.00036   2.08404
   A23        2.09788    .00000   -.00001   -.00006   -.00006   2.09781
   A24        2.09893   -.00001    .00008    .00014    .00022   2.09915
    D1        -.53051    .00006   -.00963    .00177   -.00786   -.53836
    D2        1.51143    .00049   -.00887    .00551   -.00335   1.50808
    D3        1.70781   -.00020   -.00756   -.00426   -.01182   1.69598
    D4       -2.53344    .00023   -.00680   -.00052   -.00732  -2.54076
    D5        2.55278    .00005    .00994    .03027    .04022   2.59300
    D6         .33127    .00045    .00805    .03673    .04478    .37605
    D7        -.67572    .00007    .00765    .03143    .03908   -.63664
    D8        3.38596    .00047    .00576    .03789    .04364   3.42960
    D9       -3.24132    .00024   -.00179    .00159   -.00020  -3.24152
   D10        -.01464    .00005    .00042    .00020    .00062   -.01402
   D11        -.08348    .00007   -.00097   -.00177   -.00274   -.08622
   D12       -3.13998   -.00012    .00124   -.00316   -.00192  -3.14190
   D13        3.23505    .00007    .00150   -.00011    .00139   3.23645
   D14         .00787   -.00002   -.00072    .00086    .00014    .00801
   D15         .07704    .00001    .00105    .00091    .00196    .07900
   D16        3.13304   -.00008   -.00118    .00187    .00070   3.13374
   D17        -.00685    .00005   -.00051    .00172    .00120   -.00565
   D18        3.13589    .00003   -.00009    .00038    .00030   3.13618
   D19       -3.14256    .00002   -.00034    .00105    .00072  -3.14185
   D20         .00018    .00001    .00009   -.00028   -.00019   -.00001
   D21         .01428   -.00006    .00020   -.00149   -.00129    .01299
   D22        3.13977    .00010   -.00062    .00183    .00122   3.14099
   D23        3.15001   -.00004    .00002   -.00083   -.00081   3.14921
   D24        -.00768    .00012   -.00079    .00249    .00170   -.00598
   D25         .00000   -.00001    .00021   -.00064   -.00043   -.00043
   D26       -3.14274    .00001   -.00021    .00069    .00048  -3.14226
   D27        3.14576   -.00002    .00060   -.00210   -.00150   3.14427
   D28         .00302   -.00001    .00018   -.00077   -.00059    .00243
   D29        -.00064    .00000    .00041   -.00065   -.00024   -.00088
   D30       -3.12603    .00004    .00086   -.00170   -.00084  -3.12687
   D31        3.13680    .00001    .00002    .00081    .00083   3.13763
   D32         .01141    .00005    .00047   -.00024    .00022    .01164
         Item               Value     Threshold  Converged?
 Maximum Force             .002901      .000450     NO 
 RMS     Force             .000721      .000300     NO 
 Maximum Displacement      .075767      .001800     NO 
 RMS     Displacement      .020474      .001200     NO 
 Predicted change in Energy=-5.111035D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .787503   -2.675325     .487561
    2          7           -.178923   -2.713479     .791813
    3          1           -.170197   -2.613472    1.799595
    4          7           -.927304   -1.693236     .278059
    5          6           -.323813    -.425671     .000030
    6          1          -1.413871   -2.038822    -.539386
    7          6            .689730    2.163393    -.431975
    8          6           -.805093     .368704   -1.064405
    9          6            .682418     .101893     .837021
   10          6           -.303767    1.650076   -1.265660
   11          6           1.177411    1.384530     .615627
   12          1          -1.589348    -.016494   -1.733728
   13          1           1.076392    -.484702    1.680300
   14          1           -.693074    2.260600   -2.094587
   15          1           1.959637    1.783990    1.279152
   16          1           1.084574    3.175297    -.600571
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013905    .000000
  3  H    1.625561   1.012769    .000000
  4  N    1.987197   1.365618   1.932645    .000000
  5  C    2.556101   2.425279   2.836988   1.431161    .000000
  6  H    2.511136   1.937098   2.710678   1.012124   2.020260
  7  C    4.926286   5.102557   5.342080   4.241760   2.813743
  8  C    3.769758   3.652052   4.183176   2.463481   1.412687
  9  C    2.801090   2.944532   3.004448   2.475101   1.411161
 10  C    4.793094   4.825908   5.252758   3.734916   2.431275
 11  C    4.080546   4.320227   4.381992   3.743851   2.430939
 12  H    4.201539   3.954919   4.608975   2.701306   2.185160
 13  H    2.510958   2.707890   2.469793   2.727935   2.188005
 14  H    5.763935   5.773830   6.260561   4.617047   3.426343
 15  H    4.678248   5.003815   4.913729   4.629007   3.425332
 16  H    5.958360   6.181653   6.391017   5.340622   3.912958
              6          7          8          9         10
  6  H     .000000
  7  C    4.700562    .000000
  8  C    2.538195   2.419787    .000000
  9  C    3.297208   2.420782   2.428847    .000000
 10  C    3.920174   1.394835   1.390591   2.791183    .000000
 11  C    4.446137   1.393531   2.790113   1.392549   2.409076
 12  H    2.355219   3.411842   1.100648   3.432737   2.156214
 13  H    3.680177   3.409343   3.435359   1.100195   3.891118
 14  H    4.628523   2.164688   2.157103   3.891827   1.100644
 15  H    5.413088   2.164386   3.890890   2.157828   3.408373
 16  H    5.782128   1.099216   3.415105   3.416755   2.167056
             11         12         13         14         15
 11  C     .000000
 12  H    3.890668    .000000
 13  H    2.153547   4.356716    .000000
 14  H    3.407561   2.473597   4.991740    .000000
 15  H    1.100777   4.991441   2.467389   4.318118    .000000
 16  H    2.166703   4.315255   4.312544   2.495753   2.496965
             16
 16  H     .000000
 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          -2.505837     .740352    1.090671
    2          7          -2.808415     .285098     .236743
    3          1          -2.978342    1.019703    -.439410
    4          7          -1.852720    -.543073    -.278712
    5          6           -.465106    -.248791    -.088594
    6          1          -2.057198   -1.487491     .022382
    7          6           2.291072     .297557     .060188
    8          6            .473999   -1.299626     .008939
    9          6            .006303    1.081249    -.100567
   10          6           1.834707   -1.020433     .074275
   11          6           1.372305    1.341678    -.027038
   12          1            .135623   -2.346901     .020864
   13          1           -.694855    1.925078    -.182780
   14          1           2.555589   -1.849321     .142772
   15          1           1.725300    2.384225    -.041215
   16          1           3.367977     .510373     .117286
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9714550      1.5107356      1.1784437
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.5399707142 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    359.444327 Diff= 3.16D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.789034 Diff=-3.17D+01 RMSDP= 1.17D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.266492 Diff=-2.05D+00 RMSDP= 5.28D-03.
 It=  4 PL= 6.86D-03 DiagD=F ESCF=     19.414749 Diff=-2.85D-01 RMSDP= 6.50D-04.
 It=  5 PL= 4.20D-03 DiagD=F ESCF=     20.216296 Diff= 8.02D-02 RMSDP= 3.54D-04.
 It=  6 PL= 2.57D-03 DiagD=F ESCF=     20.205342 Diff=-1.10D-03 RMSDP= 5.01D-04.
 It=  7 PL= 1.86D-04 DiagD=F ESCF=     20.191627 Diff=-1.37D-03 RMSDP= 2.55D-05.
 It=  8 PL= 1.23D-04 DiagD=F ESCF=     20.199517 Diff= 7.89D-04 RMSDP= 1.28D-05.
 It=  9 PL= 7.78D-05 DiagD=F ESCF=     20.199502 Diff=-1.48D-06 RMSDP= 1.69D-05.
 It= 10 PL= 1.20D-05 DiagD=F ESCF=     20.199487 Diff=-1.54D-06 RMSDP= 1.61D-06.
 It= 11 PL= 7.37D-06 DiagD=F ESCF=     20.199495 Diff= 8.40D-07 RMSDP= 8.57D-07.
 Energy=     .074233222356 NIter=  12.
 Dipole moment=   .399794   .267592   .416530
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000470042    -.000073946    -.000117297
    2          7           -.000672178    -.000213696    -.000617356
    3          1           -.000396358    -.000008867     .000284405
    4          7           -.000081371     .000480652     .000038123
    5          6            .000419751     .000516484     .000559119
    6          1            .000310954    -.000253009    -.000300192
    7          6           -.000030550    -.000261482     .000102806
    8          6           -.000349235    -.000336980     .000601869
    9          6            .000250503     .000441959    -.000650153
   10          6            .000302544    -.000142203     .000104914
   11          6           -.000314616    -.000388832    -.000071313
   12          1            .000060898    -.000082142     .000001915
   13          1            .000243202     .000594678     .000067607
   14          1           -.000027347    -.000066155     .000063185
   15          1           -.000130714    -.000075042    -.000136905
   16          1           -.000055525    -.000131420     .000069274
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000672178 RMS      .000317619
 Internal  Forces:  Max      .002120240 RMS      .000466940

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  16 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 14 15 16
 Trust test= 1.61D+00 RLast= 8.64D-02 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00259    .00479    .01996    .02021    .02046
     Eigenvalues ---     .02098    .02116    .02125    .02190    .02219
     Eigenvalues ---     .02272    .03247    .06313    .13764    .15969
     Eigenvalues ---     .15982    .16015    .16051    .16295    .16470
     Eigenvalues ---     .18939    .21979    .22058    .23453    .25795
     Eigenvalues ---     .35295    .35313    .35339    .35366    .35495
     Eigenvalues ---     .35705    .36083    .39652    .42519    .43940
     Eigenvalues ---     .44689    .45788    .47950    .50096    .55355
     Eigenvalues ---     .64835    .949581000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-3.43309876D-05.
 Quartic linear search produced a step of  1.43353.
 Iteration  1 RMS(Cart)=   .03816745 RMS(Int)=   .00086354
 Iteration  2 RMS(Cart)=   .00111647 RMS(Int)=   .00002655
 Iteration  3 RMS(Cart)=   .00005829 RMS(Int)=   .00000486
 Iteration  4 RMS(Cart)=   .00000341 RMS(Int)=   .00000389
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91600    .00048   -.00253    .00192   -.00061   1.91539
    R2        1.91386    .00028   -.00081    .00052   -.00029   1.91357
    R3        2.58064   -.00028   -.00120    .00015   -.00105   2.57959
    R4        2.70450    .00008    .00012   -.00106   -.00095   2.70355
    R5        1.91264    .00018   -.00137    .00126   -.00011   1.91253
    R6        2.66959   -.00074   -.00203    .00066   -.00137   2.66823
    R7        2.66671    .00011    .00148   -.00112    .00037   2.66708
    R8        2.63586   -.00043   -.00101    .00004   -.00097   2.63488
    R9        2.62784   -.00036   -.00040    .00020   -.00020   2.62764
   R10        2.63339   -.00051   -.00024   -.00024   -.00048   2.63291
   R11        2.63154   -.00074   -.00193    .00055   -.00137   2.63016
   R12        2.07992   -.00002    .00022    .00017    .00038   2.08031
   R13        2.07907   -.00018   -.00025   -.00009   -.00035   2.07872
   R14        2.07992   -.00007    .00008   -.00020   -.00012   2.07979
   R15        2.08017   -.00020   -.00022   -.00001   -.00023   2.07994
   R16        2.07722   -.00015    .00032   -.00036   -.00004   2.07717
    A1        1.86155    .00018    .00274    .00014    .00287   1.86442
    A2        1.96205    .00026    .00276    .00091    .00367   1.96572
    A3        1.88105   -.00029    .00245   -.00382   -.00138   1.87968
    A4        2.09866    .00159    .00639    .00006    .00646   2.10512
    A5        1.88831   -.00066   -.00577    .00037   -.00539   1.88291
    A6        1.92648   -.00061   -.00381    .00056   -.00325   1.92323
    A7        2.09527   -.00205   -.00529   -.00307   -.00835   2.08691
    A8        2.11364    .00212    .00677    .00253    .00930   2.12294
    A9        2.07101   -.00007   -.00160    .00055   -.00105   2.06996
   A10        2.09946    .00010    .00149   -.00044    .00104   2.10050
   A11        2.10527   -.00005   -.00042    .00012   -.00030   2.10497
   A12        2.08622   -.00002   -.00022   -.00022   -.00045   2.08577
   A13        2.09845   -.00011    .00060   -.00042    .00018   2.09863
   A14        2.10589    .00015    .00018    .00041    .00058   2.10647
   A15        2.09921   -.00012   -.00149    .00073   -.00076   2.09845
   A16        2.08444    .00003    .00005   -.00030   -.00026   2.08419
   A17        2.10671    .00069    .00360    .00047    .00407   2.11078
   A18        2.07792   -.00058   -.00419   -.00008   -.00427   2.07365
   A19        2.09202    .00008    .00023    .00052    .00075   2.09277
   A20        2.08588   -.00003    .00019   -.00063   -.00044   2.08544
   A21        2.09325   -.00008    .00035   -.00085   -.00050   2.09275
   A22        2.08404   -.00007   -.00052    .00044   -.00008   2.08396
   A23        2.09781    .00005   -.00009    .00077    .00068   2.09849
   A24        2.09915   -.00003    .00032   -.00055   -.00023   2.09892
    D1        -.53836    .00013   -.01126    .02638    .01511   -.52325
    D2        1.50808    .00032   -.00480    .02467    .01987   1.52796
    D3        1.69598   -.00003   -.01695    .02760    .01065   1.70663
    D4       -2.54076    .00017   -.01049    .02590    .01541  -2.52535
    D5        2.59300    .00008    .05766    .00935    .06701   2.66001
    D6         .37605    .00022    .06419    .00819    .07239    .44844
    D7        -.63664    .00013    .05603    .00958    .06560   -.57103
    D8        3.42960    .00027    .06256    .00842    .07098   3.50058
    D9       -3.24152    .00019   -.00029    .00030    .00002  -3.24150
   D10        -.01402    .00003    .00088   -.00003    .00085   -.01317
   D11        -.08622    .00009   -.00392    .00155   -.00236   -.08858
   D12       -3.14190   -.00007   -.00275    .00122   -.00154  -3.14344
   D13        3.23645    .00005    .00200   -.00020    .00181   3.23826
   D14         .00801   -.00001    .00020   -.00015    .00005    .00806
   D15         .07900   -.00002    .00280   -.00267    .00014    .07914
   D16        3.13374   -.00007    .00100   -.00262   -.00162   3.13212
   D17        -.00565    .00002    .00172   -.00077    .00095   -.00470
   D18        3.13618    .00003    .00042    .00205    .00247   3.13865
   D19       -3.14185    .00000    .00103   -.00186   -.00083  -3.14268
   D20        -.00001    .00001   -.00027    .00096    .00068    .00067
   D21         .01299   -.00004   -.00185    .00049   -.00136    .01164
   D22        3.14099    .00006    .00174   -.00074    .00101   3.14200
   D23        3.14921   -.00001   -.00115    .00158    .00043   3.14963
   D24        -.00598    .00009    .00244    .00035    .00279   -.00319
   D25        -.00043    .00000   -.00061    .00058   -.00003   -.00046
   D26       -3.14226   -.00001    .00069   -.00224   -.00155  -3.14382
   D27        3.14427    .00000   -.00214    .00228    .00013   3.14440
   D28         .00243   -.00001   -.00084   -.00054   -.00138    .00105
   D29        -.00088   -.00001   -.00034   -.00012   -.00046   -.00134
   D30       -3.12687    .00004   -.00120    .00230    .00110  -3.12577
   D31        3.13763   -.00001    .00119   -.00182   -.00063   3.13700
   D32         .01164    .00004    .00032    .00061    .00093    .01256
         Item               Value     Threshold  Converged?
 Maximum Force             .002120      .000450     NO 
 RMS     Force             .000467      .000300     NO 
 Maximum Displacement      .156081      .001800     NO 
 RMS     Displacement      .038162      .001200     NO 
 Predicted change in Energy=-5.970395D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .792140   -2.666562     .571686
    2          7           -.191321   -2.711427     .812811
    3          1           -.251316   -2.611397    1.818686
    4          7           -.916401   -1.700331     .251265
    5          6           -.313109    -.429980    -.011479
    6          1          -1.353058   -2.059970    -.587939
    7          6            .684413    2.167974    -.428201
    8          6           -.811079     .374477   -1.059581
    9          6            .702303     .092968     .817610
   10          6           -.317360    1.659711   -1.254182
   11          6           1.188578    1.379452     .603921
   12          1          -1.601849    -.007226   -1.723553
   13          1           1.111882    -.496979    1.650817
   14          1           -.721100    2.277257   -2.070825
   15          1           1.977547    1.775057    1.261543
   16          1           1.072185    3.183809    -.589256
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013583    .000000
  3  H    1.626916   1.012615    .000000
  4  N    1.988814   1.365061   1.931110    .000000
  5  C    2.562022   2.428845   2.848140   1.430660    .000000
  6  H    2.512878   1.932908   2.703656   1.012065   2.017590
  7  C    4.938028   5.110341   5.363439   4.241234   2.813907
  8  C    3.805162   3.662343   4.184877   2.456469   1.411964
  9  C    2.771923   2.943335   3.037291   2.481304   1.411355
 10  C    4.825082   4.836858   5.262057   3.730295   2.431283
 11  C    4.065518   4.322390   4.413143   3.747048   2.430602
 12  H    4.251044   3.966792   4.599251   2.690047   2.184210
 13  H    2.444146   2.702660   2.521359   2.742395   2.190505
 14  H    5.806384   5.786449   6.264817   4.609929   3.425856
 15  H    4.648556   5.003387   4.951688   4.633995   3.424890
 16  H    5.971017   6.189995   6.413599   5.340016   3.913097
              6          7          8          9         10
  6  H     .000000
  7  C    4.695990    .000000
  8  C    2.538251   2.419043    .000000
  9  C    3.291690   2.420334   2.427636    .000000
 10  C    3.918236   1.394319   1.390487   2.790469    .000000
 11  C    4.439603   1.393279   2.788520   1.391822   2.408099
 12  H    2.359084   3.411221   1.100851   3.431715   2.156131
 13  H    3.678437   3.406908   3.435618   1.100012   3.890124
 14  H    4.627078   2.164630   2.156683   3.891047   1.100579
 15  H    5.405640   2.163749   3.889174   2.157022   3.407165
 16  H    5.777458   1.099193   3.414708   3.416047   2.166988
             11         12         13         14         15
 11  C     .000000
 12  H    3.889280    .000000
 13  H    2.150086   4.357817    .000000
 14  H    3.406933   2.472888   4.990674    .000000
 15  H    1.100655   4.989930   2.462328   4.317357    .000000
 16  H    2.166315   4.315065   4.309025   2.496549   2.495940
             16
 16  H     .000000
 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          -2.521151     .810608    1.025581
    2          7          -2.815382     .290651     .206788
    3          1          -2.998247     .969882    -.521631
    4          7          -1.849816    -.558836    -.250865
    5          6           -.464161    -.250402    -.073057
    6          1          -2.051393   -1.482275     .110939
    7          6           2.292531     .300667     .049597
    8          6            .478148   -1.298742     .008672
    9          6            .005136    1.080608    -.082809
   10          6           1.838901   -1.017738     .061986
   11          6           1.370694    1.342891    -.022584
   12          1            .141668   -2.346849     .019978
   13          1           -.694491    1.926445    -.154279
   14          1           2.561353   -1.846123     .117817
   15          1           1.721650    2.386014    -.035460
   16          1           3.369500     .515894     .094764
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9870382      1.5094568      1.1754315
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.5361394713 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.68D-01 DiagD=T ESCF=    360.648377 Diff= 3.17D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.969472 Diff=-3.18D+01 RMSDP= 1.18D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.289327 Diff=-2.07D+00 RMSDP= 5.34D-03.
 It=  4 PL= 6.93D-03 DiagD=F ESCF=     19.387177 Diff=-2.90D-01 RMSDP= 6.71D-04.
 It=  5 PL= 4.24D-03 DiagD=F ESCF=     20.198897 Diff= 8.12D-02 RMSDP= 3.66D-04.
 It=  6 PL= 2.59D-03 DiagD=F ESCF=     20.187143 Diff=-1.18D-03 RMSDP= 5.18D-04.
 It=  7 PL= 1.95D-04 DiagD=F ESCF=     20.172450 Diff=-1.47D-03 RMSDP= 2.65D-05.
 It=  8 PL= 1.24D-04 DiagD=F ESCF=     20.180920 Diff= 8.47D-04 RMSDP= 1.34D-05.
 It=  9 PL= 7.83D-05 DiagD=F ESCF=     20.180904 Diff=-1.61D-06 RMSDP= 1.77D-05.
 It= 10 PL= 1.16D-05 DiagD=F ESCF=     20.180887 Diff=-1.69D-06 RMSDP= 1.64D-06.
 It= 11 PL= 7.07D-06 DiagD=F ESCF=     20.180896 Diff= 9.27D-07 RMSDP= 8.64D-07.
 Energy=     .074164870645 NIter=  12.
 Dipole moment=   .384282   .291543   .390405
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000506619     .000226765    -.000151587
    2          7           -.000566761    -.000334994    -.000018137
    3          1           -.000027228    -.000003967     .000375586
    4          7            .000302092    -.000030282     .000028144
    5          6            .000901392     .000197767     .001295268
    6          1           -.000381161    -.000038872    -.000552235
    7          6            .000170798     .000240536     .000153555
    8          6           -.000578693     .000214715    -.000651702
    9          6           -.000313101    -.000526906    -.000233173
   10          6           -.000076246    -.000175091    -.000148508
   11          6            .000028276     .000232930    -.000040116
   12          1            .000038696     .000052616     .000005718
   13          1            .000028117     .000131942    -.000002124
   14          1            .000001664    -.000019255     .000005783
   15          1           -.000014407    -.000038871    -.000057841
   16          1           -.000020056    -.000129033    -.000008630
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001295268 RMS      .000338112
 Internal  Forces:  Max      .000731290 RMS      .000198769

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  17 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 14 15 16 17

 Trust test= 1.14D+00 RLast= 1.43D-01 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00233    .00427    .01997    .02018    .02046
     Eigenvalues ---     .02104    .02117    .02127    .02190    .02224
     Eigenvalues ---     .02271    .03265    .06323    .13776    .15958
     Eigenvalues ---     .15985    .16015    .16049    .16288    .16752
     Eigenvalues ---     .18956    .21987    .22050    .23459    .25831
     Eigenvalues ---     .35296    .35309    .35339    .35356    .35484
     Eigenvalues ---     .35635    .36089    .38639    .42179    .43872
     Eigenvalues ---     .44840    .45957    .48012    .48948    .58857
     Eigenvalues ---     .66001    .948381000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-8.14716874D-06.
 Quartic linear search produced a step of   .11391.
 Iteration  1 RMS(Cart)=   .00614347 RMS(Int)=   .00003481
 Iteration  2 RMS(Cart)=   .00004100 RMS(Int)=   .00000075
 Iteration  3 RMS(Cart)=   .00000049 RMS(Int)=   .00000067
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91539    .00054   -.00007    .00065    .00058   1.91597
    R2        1.91357    .00037   -.00003    .00074    .00071   1.91427
    R3        2.57959    .00012   -.00012    .00018    .00006   2.57965
    R4        2.70355    .00017   -.00011    .00006   -.00004   2.70351
    R5        1.91253    .00064   -.00001    .00071    .00070   1.91322
    R6        2.66823    .00073   -.00016    .00118    .00102   2.66925
    R7        2.66708   -.00042    .00004   -.00081   -.00077   2.66630
    R8        2.63488    .00019   -.00011    .00044    .00033   2.63521
    R9        2.62764   -.00011   -.00002   -.00028   -.00031   2.62733
   R10        2.63291    .00001   -.00005   -.00006   -.00012   2.63280
   R11        2.63016    .00025   -.00016    .00052    .00037   2.63053
   R12        2.08031   -.00005    .00004   -.00017   -.00013   2.08018
   R13        2.07872   -.00006   -.00004   -.00007   -.00011   2.07861
   R14        2.07979   -.00002   -.00001   -.00003   -.00004   2.07975
   R15        2.07994   -.00006   -.00003   -.00006   -.00008   2.07985
   R16        2.07717   -.00013    .00000   -.00019   -.00019   2.07698
    A1        1.86442    .00004    .00033   -.00048   -.00015   1.86427
    A2        1.96572   -.00033    .00042   -.00179   -.00137   1.96434
    A3        1.87968    .00008   -.00016    .00052    .00036   1.88004
    A4        2.10512    .00011    .00074   -.00001    .00073   2.10585
    A5        1.88291    .00018   -.00061    .00085    .00023   1.88315
    A6        1.92323   -.00020   -.00037   -.00044   -.00081   1.92243
    A7        2.08691   -.00066   -.00095   -.00124   -.00220   2.08472
    A8        2.12294    .00054    .00106    .00099    .00205   2.12499
    A9        2.06996    .00012   -.00012    .00047    .00035   2.07031
   A10        2.10050   -.00012    .00012   -.00038   -.00026   2.10024
   A11        2.10497   -.00002   -.00003    .00003    .00000   2.10497
   A12        2.08577    .00001   -.00005    .00004   -.00001   2.08576
   A13        2.09863   -.00010    .00002   -.00031   -.00029   2.09834
   A14        2.10647    .00010    .00007    .00015    .00022   2.10669
   A15        2.09845    .00010   -.00009    .00038    .00030   2.09874
   A16        2.08419    .00001   -.00003    .00001   -.00002   2.08417
   A17        2.11078    .00017    .00046    .00041    .00087   2.11165
   A18        2.07365   -.00007   -.00049   -.00009   -.00058   2.07307
   A19        2.09277    .00002    .00009    .00004    .00012   2.09289
   A20        2.08544    .00000   -.00005   -.00007   -.00012   2.08533
   A21        2.09275   -.00005   -.00006   -.00004   -.00010   2.09265
   A22        2.08396   -.00006   -.00001   -.00010   -.00011   2.08384
   A23        2.09849   -.00001    .00008   -.00002    .00006   2.09855
   A24        2.09892    .00000   -.00003   -.00002   -.00005   2.09887
    D1        -.52325    .00011    .00172    .00654    .00826   -.51499
    D2        1.52796    .00002    .00226    .00525    .00751   1.53547
    D3        1.70663    .00009    .00121    .00674    .00795   1.71458
    D4       -2.52535    .00000    .00175    .00544    .00720  -2.51815
    D5        2.66001    .00004    .00763    .00018    .00781   2.66782
    D6         .44844   -.00011    .00825   -.00061    .00764    .45607
    D7        -.57103    .00013    .00747    .00309    .01057   -.56047
    D8        3.50058   -.00002    .00809    .00230    .01039   3.51097
    D9       -3.24150    .00013    .00000    .00364    .00364  -3.23786
   D10        -.01317    .00002    .00010    .00079    .00088   -.01229
   D11        -.08858    .00008   -.00027    .00229    .00202   -.08656
   D12       -3.14344   -.00003   -.00018   -.00057   -.00074  -3.14418
   D13        3.23826   -.00005    .00021   -.00311   -.00291   3.23535
   D14         .00806    .00000    .00001   -.00031   -.00031    .00775
   D15         .07914   -.00005    .00002   -.00237   -.00236    .07678
   D16        3.13212    .00000   -.00018    .00043    .00024   3.13237
   D17        -.00470    .00001    .00011    .00031    .00042   -.00428
   D18        3.13865   -.00002    .00028   -.00095   -.00067   3.13798
   D19       -3.14268    .00002   -.00010    .00062    .00053  -3.14216
   D20         .00067   -.00001    .00008   -.00064   -.00056    .00011
   D21         .01164   -.00003   -.00015   -.00080   -.00095    .01069
   D22        3.14200    .00003    .00011    .00055    .00066   3.14266
   D23        3.14963   -.00003    .00005   -.00111   -.00106   3.14858
   D24        -.00319    .00002    .00032    .00024    .00056   -.00264
   D25        -.00046    .00000    .00000    .00017    .00016   -.00030
   D26       -3.14382    .00003   -.00018    .00143    .00125  -3.14256
   D27        3.14440   -.00003    .00002   -.00128   -.00127   3.14313
   D28         .00105    .00000   -.00016   -.00002   -.00018    .00087
   D29        -.00134   -.00001   -.00005   -.00016   -.00021   -.00155
   D30       -3.12577   -.00001    .00012   -.00089   -.00077  -3.12654
   D31        3.13700    .00002   -.00007    .00129    .00121   3.13821
   D32         .01256    .00002    .00011    .00055    .00066    .01322
         Item               Value     Threshold  Converged?
 Maximum Force             .000731      .000450     NO 
 RMS     Force             .000199      .000300     YES
 Maximum Displacement      .026097      .001800     NO 
 RMS     Displacement      .006144      .001200     NO 
 Predicted change in Energy=-4.782859D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .793421   -2.659092     .588954
    2          7           -.193034   -2.711344     .817314
    3          1           -.266417   -2.616156    1.823147
    4          7           -.915748   -1.701393     .250602
    5          6           -.313722    -.429562    -.007717
    6          1          -1.345498   -2.061447    -.592429
    7          6            .682628    2.168682    -.424566
    8          6           -.814547     .376013   -1.054328
    9          6            .703043     .092419     .819627
   10          6           -.320867    1.661055   -1.249137
   11          6           1.188707    1.379339     .605906
   12          1          -1.606106    -.005324   -1.717460
   13          1           1.115208    -.497794    1.651290
   14          1           -.725872    2.278978   -2.064839
   15          1           1.979758    1.774018    1.261505
   16          1           1.070850    3.184153    -.586127
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013890    .000000
  3  H    1.627370   1.012989    .000000
  4  N    1.988197   1.365093   1.931663    .000000
  5  C    2.559802   2.429356   2.852279   1.430636    .000000
  6  H    2.515516   1.933368   2.703169   1.012435   2.017300
  7  C    4.934258   5.111135   5.370994   4.241243   2.813778
  8  C    3.807598   3.663481   4.187289   2.455342   1.412506
  9  C    2.762642   2.943475   3.046848   2.482345   1.410947
 10  C    4.825339   4.837813   5.266539   3.729499   2.431431
 11  C    4.057766   4.322915   4.423013   3.747784   2.430216
 12  H    4.256731   3.967920   4.598599   2.688217   2.184824
 13  H    2.429673   2.703113   2.534932   2.745062   2.190617
 14  H    5.808219   5.787403   6.268163   4.608760   3.426048
 15  H    4.638123   5.003679   4.963302   4.635123   3.424433
 16  H    5.966682   6.190632   6.421562   5.339967   3.912867
              6          7          8          9         10
  6  H     .000000
  7  C    4.694195    .000000
  8  C    2.537021   2.419049    .000000
  9  C    3.290830   2.420599   2.428006    .000000
 10  C    3.916397   1.394491   1.390325   2.790842    .000000
 11  C    4.438155   1.393216   2.788561   1.392016   2.408187
 12  H    2.358231   3.411185   1.100785   3.431987   2.155919
 13  H    3.678908   3.406817   3.436258   1.099953   3.890427
 14  H    4.625064   2.164840   2.156448   3.891398   1.100557
 15  H    5.404183   2.163595   3.889170   2.157089   3.407193
 16  H    5.775387   1.099090   3.414613   3.416174   2.167091
             11         12         13         14         15
 11  C     .000000
 12  H    3.889255    .000000
 13  H    2.149851   4.358504    .000000
 14  H    3.407029   2.472553   4.990957    .000000
 15  H    1.100610   4.989861   2.461810   4.317405    .000000
 16  H    2.166145   4.314947   4.308682   2.496826   2.495664
             16
 16  H     .000000
 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          -2.517925     .823889    1.014067
    2          7          -2.816077     .291158     .204576
    3          1          -3.005949     .959648    -.532456
    4          7          -1.849576    -.560951    -.246273
    5          6           -.464009    -.249787    -.072780
    6          1          -2.049214   -1.481796     .124152
    7          6           2.292680     .300836     .048981
    8          6            .478502   -1.298796     .007373
    9          6            .004963    1.080910    -.081911
   10          6           1.839080   -1.017767     .060807
   11          6           1.370783    1.342989    -.022248
   12          1            .142097   -2.346855     .018865
   13          1           -.694080    1.927278    -.151881
   14          1           2.561466   -1.846196     .116385
   15          1           1.721694    2.386099    -.033458
   16          1           3.369492     .516170     .094874
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9873977      1.5093424      1.1750543
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.5274228709 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.67D-01 DiagD=T ESCF=    359.403691 Diff= 3.16D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.748868 Diff=-3.17D+01 RMSDP= 1.17D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.241261 Diff=-2.05D+00 RMSDP= 5.28D-03.
 It=  4 PL= 6.79D-03 DiagD=F ESCF=     19.395394 Diff=-2.85D-01 RMSDP= 6.45D-04.
 It=  5 PL= 4.12D-03 DiagD=F ESCF=     20.195519 Diff= 8.00D-02 RMSDP= 3.50D-04.
 It=  6 PL= 2.50D-03 DiagD=F ESCF=     20.184802 Diff=-1.07D-03 RMSDP= 4.91D-04.
 It=  7 PL= 1.85D-04 DiagD=F ESCF=     20.171592 Diff=-1.32D-03 RMSDP= 2.53D-05.
 It=  8 PL= 1.17D-04 DiagD=F ESCF=     20.179152 Diff= 7.56D-04 RMSDP= 1.28D-05.
 It=  9 PL= 7.42D-05 DiagD=F ESCF=     20.179138 Diff=-1.47D-06 RMSDP= 1.70D-05.
 It= 10 PL= 1.16D-05 DiagD=F ESCF=     20.179122 Diff=-1.56D-06 RMSDP= 1.60D-06.
 It= 11 PL= 7.16D-06 DiagD=F ESCF=     20.179131 Diff= 8.49D-07 RMSDP= 8.59D-07.
 Energy=     .074158381866 NIter=  12.
 Dipole moment=   .382263   .294745   .383860
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000328602     .000076304    -.000041056
    2          7           -.000272470    -.000188765     .000012414
    3          1           -.000031290     .000065557     .000078874
    4          7            .000130007    -.000010775     .000088952
    5          6            .000573787     .000063369     .000715351
    6          1           -.000258474    -.000031426    -.000288707
    7          6            .000175045     .000086776     .000158132
    8          6           -.000267709     .000168187    -.000427702
    9          6           -.000250062    -.000365075    -.000157712
   10          6           -.000083422    -.000140073    -.000052887
   11          6            .000021856     .000238184    -.000128106
   12          1           -.000004682     .000024503     .000031108
   13          1           -.000011647     .000071617     .000015596
   14          1            .000004989     .000016215     .000009258
   15          1           -.000025252    -.000017520    -.000004323
   16          1           -.000029278    -.000057079    -.000009191
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000715351 RMS      .000201062
 Internal  Forces:  Max      .000432926 RMS      .000107024

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  18 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 14 15 16 17
                                                       18
 Trust test= 1.36D+00 RLast= 2.53D-02 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00223    .00426    .01978    .01998    .02043
     Eigenvalues ---     .02060    .02116    .02148    .02189    .02228
     Eigenvalues ---     .02369    .03338    .06249    .13604    .15912
     Eigenvalues ---     .15984    .16015    .16050    .16233    .17499
     Eigenvalues ---     .18914    .21947    .22048    .23201    .24295
     Eigenvalues ---     .32885    .35296    .35318    .35352    .35385
     Eigenvalues ---     .35503    .35987    .36351    .41404    .43547
     Eigenvalues ---     .44171    .45636    .46831    .48457    .56861
     Eigenvalues ---     .65777    .922211000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.05590767D-06.
 Quartic linear search produced a step of   .49096.
 Iteration  1 RMS(Cart)=   .00258195 RMS(Int)=   .00000995
 Iteration  2 RMS(Cart)=   .00001010 RMS(Int)=   .00000054
 Iteration  3 RMS(Cart)=   .00000008 RMS(Int)=   .00000054
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91597    .00033    .00028    .00050    .00078   1.91676
    R2        1.91427    .00009    .00035   -.00008    .00026   1.91454
    R3        2.57965    .00007    .00003    .00010    .00013   2.57978
    R4        2.70351    .00010   -.00002   -.00008   -.00011   2.70340
    R5        1.91322    .00036    .00034    .00039    .00073   1.91396
    R6        2.66925    .00043    .00050    .00049    .00099   2.67024
    R7        2.66630   -.00030   -.00038   -.00068   -.00106   2.66525
    R8        2.63521    .00013    .00016    .00019    .00035   2.63555
    R9        2.62733   -.00006   -.00015   -.00017   -.00032   2.62701
   R10        2.63280   -.00009   -.00006   -.00037   -.00043   2.63236
   R11        2.63053    .00021    .00018    .00027    .00045   2.63098
   R12        2.08018   -.00002   -.00006   -.00006   -.00012   2.08006
   R13        2.07861   -.00003   -.00006   -.00006   -.00012   2.07849
   R14        2.07975    .00000   -.00002    .00002    .00000   2.07975
   R15        2.07985   -.00003   -.00004   -.00005   -.00009   2.07976
   R16        2.07698   -.00006   -.00010   -.00008   -.00018   2.07680
    A1        1.86427    .00002   -.00008   -.00046   -.00054   1.86373
    A2        1.96434   -.00005   -.00067    .00019   -.00049   1.96386
    A3        1.88004   -.00011    .00018   -.00125   -.00107   1.87897
    A4        2.10585   -.00001    .00036   -.00025    .00011   2.10596
    A5        1.88315    .00012    .00011    .00073    .00084   1.88399
    A6        1.92243   -.00005   -.00040    .00039    .00000   1.92242
    A7        2.08472   -.00027   -.00108   -.00035   -.00143   2.08329
    A8        2.12499    .00022    .00101    .00010    .00110   2.12609
    A9        2.07031    .00005    .00017    .00020    .00037   2.07068
   A10        2.10024   -.00008   -.00013   -.00027   -.00040   2.09984
   A11        2.10497    .00001    .00000    .00009    .00009   2.10506
   A12        2.08576    .00000    .00000   -.00004   -.00004   2.08572
   A13        2.09834   -.00003   -.00014   -.00005   -.00019   2.09815
   A14        2.10669    .00005    .00011    .00007    .00018   2.10687
   A15        2.09874    .00004    .00015    .00002    .00017   2.09891
   A16        2.08417    .00003   -.00001    .00024    .00023   2.08439
   A17        2.11165    .00007    .00043    .00010    .00052   2.11218
   A18        2.07307   -.00004   -.00028   -.00006   -.00035   2.07272
   A19        2.09289   -.00002    .00006   -.00023   -.00017   2.09272
   A20        2.08533    .00001   -.00006    .00014    .00008   2.08541
   A21        2.09265   -.00001   -.00005    .00009    .00004   2.09269
   A22        2.08384   -.00004   -.00006   -.00016   -.00021   2.08363
   A23        2.09855   -.00002    .00003   -.00013   -.00010   2.09845
   A24        2.09887    .00002   -.00002    .00017    .00014   2.09902
    D1        -.51499    .00005    .00405    .00324    .00729   -.50770
    D2        1.53547   -.00003    .00369    .00199    .00568   1.54114
    D3        1.71458    .00007    .00390    .00432    .00822   1.72280
    D4       -2.51815   -.00001    .00353    .00307    .00661  -2.51154
    D5        2.66782    .00003    .00384   -.00241    .00143   2.66925
    D6         .45607   -.00007    .00375   -.00365    .00010    .45617
    D7        -.56047    .00005    .00519   -.00307    .00212   -.55835
    D8        3.51097   -.00005    .00510   -.00431    .00079   3.51176
    D9       -3.23786    .00003    .00179   -.00038    .00141  -3.23645
   D10        -.01229    .00001    .00043    .00026    .00070   -.01159
   D11        -.08656    .00004    .00099    .00079    .00178   -.08478
   D12       -3.14418    .00001   -.00036    .00144    .00107  -3.14311
   D13        3.23535    .00000   -.00143    .00030   -.00113   3.23421
   D14         .00775   -.00001   -.00015   -.00038   -.00053    .00722
   D15         .07678   -.00003   -.00116   -.00097   -.00213    .07465
   D16        3.13237   -.00003    .00012   -.00165   -.00153   3.13084
   D17        -.00428    .00000    .00021   -.00040   -.00019   -.00447
   D18        3.13798    .00000   -.00033    .00044    .00011   3.13809
   D19       -3.14216   -.00001    .00026   -.00090   -.00064  -3.14280
   D20         .00011   -.00001   -.00028   -.00007   -.00034   -.00023
   D21         .01069    .00000   -.00047    .00012   -.00034    .01034
   D22        3.14266   -.00001    .00033   -.00104   -.00072   3.14194
   D23        3.14858    .00000   -.00052    .00063    .00011   3.14868
   D24        -.00264    .00000    .00027   -.00054   -.00027   -.00290
   D25        -.00030    .00001    .00008    .00027    .00035    .00005
   D26       -3.14256    .00000    .00061   -.00056    .00005  -3.14251
   D27        3.14313    .00001   -.00062    .00128    .00066   3.14379
   D28         .00087    .00001   -.00009    .00045    .00036    .00122
   D29        -.00155    .00000   -.00010    .00012    .00001   -.00154
   D30       -3.12654    .00002   -.00038    .00136    .00098  -3.12556
   D31        3.13821   -.00001    .00060   -.00088   -.00029   3.13792
   D32         .01322    .00001    .00032    .00035    .00068    .01390
         Item               Value     Threshold  Converged?
 Maximum Force             .000433      .000450     YES
 RMS     Force             .000107      .000300     YES
 Maximum Displacement      .011447      .001800     NO 
 RMS     Displacement      .002582      .001200     NO 
 Predicted change in Energy=-1.794073D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .795572   -2.654952     .594964
    2          7           -.192571   -2.711954     .816633
    3          1           -.272566   -2.619853    1.822391
    4          7           -.914776   -1.701746     .249572
    5          6           -.312900    -.429542    -.006948
    6          1          -1.344402   -2.060925    -.594361
    7          6            .682863    2.168595    -.424616
    8          6           -.815206     .376232   -1.053408
    9          6            .703882     .092189     .819576
   10          6           -.321493    1.661035   -1.248491
   11          6           1.189380    1.379353     .605408
   12          1          -1.607777    -.004859   -1.715364
   13          1           1.116130    -.497231    1.651677
   14          1           -.727254    2.279307   -2.063551
   15          1           1.980538    1.774061    1.260780
   16          1           1.070917    3.183978    -.586494
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014305    .000000
  3  H    1.627492   1.013129    .000000
  4  N    1.988263   1.365159   1.931092    .000000
  5  C    2.558019   2.429438   2.854045   1.430580    .000000
  6  H    2.519296   1.934285   2.702207   1.012824   2.017539
  7  C    4.931415   5.111442   5.375046   4.241051   2.813593
  8  C    3.807861   3.663552   4.188221   2.454722   1.413032
  9  C    2.757833   2.943952   3.051928   2.482572   1.410387
 10  C    4.824303   4.837809   5.268654   3.728870   2.431463
 11  C    4.053494   4.323563   4.428542   3.747968   2.429800
 12  H    4.258719   3.967641   4.597465   2.687126   2.185347
 13  H    2.423873   2.704624   2.542271   2.746149   2.190376
 14  H    5.808064   5.787402   6.269693   4.608088   3.426246
 15  H    4.632883   5.004397   4.969745   4.635366   3.423866
 16  H    5.963620   6.190895   6.425895   5.339689   3.912589
              6          7          8          9         10
  6  H     .000000
  7  C    4.693342    .000000
  8  C    2.535844   2.419123    .000000
  9  C    3.290986   2.420727   2.428245    .000000
 10  C    3.914999   1.394675   1.390155   2.790981    .000000
 11  C    4.437907   1.392987   2.788600   1.392253   2.408117
 12  H    2.356570   3.411299   1.100720   3.432070   2.155852
 13  H    3.680224   3.406662   3.436638   1.099890   3.890482
 14  H    4.623527   2.164900   2.156344   3.891536   1.100556
 15  H    5.404063   2.163373   3.889161   2.157129   3.407135
 16  H    5.774326   1.098996   3.414514   3.416271   2.167118
             11         12         13         14         15
 11  C     .000000
 12  H    3.889231    .000000
 13  H    2.149794   4.358791    .000000
 14  H    3.406868   2.472644   4.991007    .000000
 15  H    1.100562   4.989789   2.461457   4.317243    .000000
 16  H    2.165949   4.314908   4.308452   2.496707   2.495536
             16
 16  H     .000000
 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          -2.515214     .830441    1.009330
    2          7          -2.816336     .291064     .204836
    3          1          -3.010220     .954275    -.536103
    4          7          -1.849398    -.561247    -.244896
    5          6           -.463986    -.248887    -.072784
    6          1          -2.048062   -1.482370     .126422
    7          6           2.292728     .300616     .049212
    8          6            .478307   -1.298835     .006923
    9          6            .005063    1.081189    -.081985
   10          6           1.838750   -1.018054     .060663
   11          6           1.371210    1.342787    -.022183
   12          1            .141557   -2.346725     .017426
   13          1           -.693263    1.927978    -.153022
   14          1           2.561087   -1.846555     .115767
   15          1           1.722302    2.385782    -.033729
   16          1           3.369517     .515555     .095251
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9875567      1.5093220      1.1749818
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.5249308209 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.68D-01 DiagD=T ESCF=    359.304601 Diff= 3.16D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.742726 Diff=-3.17D+01 RMSDP= 1.17D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.239481 Diff=-2.05D+00 RMSDP= 5.27D-03.
 It=  4 PL= 6.75D-03 DiagD=F ESCF=     19.394703 Diff=-2.84D-01 RMSDP= 6.43D-04.
 It=  5 PL= 4.09D-03 DiagD=F ESCF=     20.194785 Diff= 8.00D-02 RMSDP= 3.48D-04.
 It=  6 PL= 2.48D-03 DiagD=F ESCF=     20.184174 Diff=-1.06D-03 RMSDP= 4.87D-04.
 It=  7 PL= 1.84D-04 DiagD=F ESCF=     20.171174 Diff=-1.30D-03 RMSDP= 2.53D-05.
 It=  8 PL= 1.16D-04 DiagD=F ESCF=     20.178604 Diff= 7.43D-04 RMSDP= 1.28D-05.
 It=  9 PL= 7.37D-05 DiagD=F ESCF=     20.178589 Diff=-1.47D-06 RMSDP= 1.70D-05.
 It= 10 PL= 1.16D-05 DiagD=F ESCF=     20.178573 Diff=-1.56D-06 RMSDP= 1.60D-06.
 It= 11 PL= 7.16D-06 DiagD=F ESCF=     20.178582 Diff= 8.48D-07 RMSDP= 8.59D-07.
 Energy=     .074156365582 NIter=  12.
 Dipole moment=   .381333   .294873   .378110
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000034451     .000010413    -.000012729
    2          7           -.000040026    -.000035287     .000005390
    3          1            .000008716    -.000010383     .000044838
    4          7            .000022546    -.000023038    -.000033799
    5          6            .000056149    -.000056262     .000110724
    6          1           -.000034445    -.000008631    -.000006211
    7          6            .000089737     .000038268     .000092836
    8          6           -.000043000     .000144955    -.000148808
    9          6           -.000065304    -.000126154     .000019709
   10          6           -.000102908    -.000097158    -.000043245
   11          6            .000037769     .000161359    -.000041970
   12          1            .000000347    -.000005411     .000010902
   13          1            .000014867     .000004119     .000016723
   14          1            .000014143     .000016426    -.000002815
   15          1            .000011936    -.000012472     .000013579
   16          1           -.000004978    -.000000744    -.000025123
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000161359 RMS      .000058755
 Internal  Forces:  Max      .000171054 RMS      .000034149

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  19 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 14 15 16 17
                                                       18 19
 Trust test= 1.12D+00 RLast= 1.53D-02 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00223    .00446    .01927    .02002    .02033
     Eigenvalues ---     .02053    .02116    .02150    .02193    .02229
     Eigenvalues ---     .02382    .03245    .06256    .13667    .15485
     Eigenvalues ---     .15986    .16015    .16058    .16212    .17794
     Eigenvalues ---     .19013    .21826    .22048    .23145    .24291
     Eigenvalues ---     .30828    .35297    .35320    .35350    .35374
     Eigenvalues ---     .35496    .35910    .36700    .40842    .43490
     Eigenvalues ---     .44062    .45699    .47158    .49025    .55619
     Eigenvalues ---     .65357    .905441000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.61343832D-07.
 Quartic linear search produced a step of   .10025.
 Iteration  1 RMS(Cart)=   .00089841 RMS(Int)=   .00000038
 Iteration  2 RMS(Cart)=   .00000048 RMS(Int)=   .00000002
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91676    .00004    .00008    .00010    .00017   1.91693
    R2        1.91454    .00004    .00003    .00014    .00017   1.91471
    R3        2.57978    .00004    .00001    .00003    .00004   2.57982
    R4        2.70340    .00006   -.00001    .00004    .00003   2.70343
    R5        1.91396    .00002    .00007   -.00003    .00005   1.91401
    R6        2.67024    .00017    .00010    .00028    .00038   2.67062
    R7        2.66525    .00002   -.00011   -.00001   -.00011   2.66513
    R8        2.63555    .00011    .00003    .00023    .00026   2.63581
    R9        2.62701   -.00004   -.00003   -.00012   -.00015   2.62686
   R10        2.63236   -.00001   -.00004   -.00008   -.00012   2.63225
   R11        2.63098    .00015    .00004    .00028    .00032   2.63130
   R12        2.08006    .00000   -.00001   -.00002   -.00004   2.08002
   R13        2.07849    .00002   -.00001    .00004    .00003   2.07852
   R14        2.07975    .00001    .00000    .00001    .00001   2.07976
   R15        2.07976    .00001   -.00001    .00002    .00001   2.07977
   R16        2.07680    .00000   -.00002    .00000   -.00002   2.07678
    A1        1.86373   -.00001   -.00005   -.00002   -.00008   1.86366
    A2        1.96386   -.00002   -.00005   -.00018   -.00023   1.96362
    A3        1.87897    .00003   -.00011    .00024    .00013   1.87910
    A4        2.10596    .00002    .00001   -.00005   -.00004   2.10592
    A5        1.88399   -.00001    .00008    .00003    .00011   1.88410
    A6        1.92242    .00001    .00000    .00017    .00016   1.92259
    A7        2.08329    .00001   -.00014    .00018    .00004   2.08333
    A8        2.12609    .00001    .00011   -.00016   -.00005   2.12604
    A9        2.07068   -.00002    .00004   -.00001    .00003   2.07071
   A10        2.09984    .00000   -.00004   -.00004   -.00008   2.09976
   A11        2.10506    .00002    .00001    .00006    .00007   2.10513
   A12        2.08572    .00000    .00000    .00001    .00000   2.08572
   A13        2.09815    .00000   -.00002    .00002    .00000   2.09815
   A14        2.10687    .00000    .00002   -.00004   -.00003   2.10684
   A15        2.09891   -.00001    .00002   -.00007   -.00005   2.09886
   A16        2.08439    .00001    .00002    .00011    .00013   2.08452
   A17        2.11218    .00002    .00005    .00003    .00008   2.11226
   A18        2.07272   -.00002   -.00003   -.00005   -.00008   2.07264
   A19        2.09272   -.00003   -.00002   -.00018   -.00019   2.09252
   A20        2.08541    .00001    .00001    .00011    .00012   2.08553
   A21        2.09269    .00002    .00000    .00015    .00016   2.09285
   A22        2.08363   -.00002   -.00002   -.00011   -.00013   2.08350
   A23        2.09845   -.00002   -.00001   -.00016   -.00017   2.09828
   A24        2.09902    .00002    .00001    .00015    .00016   2.09918
    D1        -.50770   -.00001    .00073   -.00039    .00034   -.50736
    D2        1.54114   -.00001    .00057   -.00037    .00019   1.54134
    D3        1.72280    .00001    .00082   -.00017    .00066   1.72346
    D4       -2.51154    .00001    .00066   -.00015    .00052  -2.51103
    D5        2.66925    .00000    .00014   -.00176   -.00162   2.66763
    D6         .45617   -.00002    .00001   -.00193   -.00192    .45425
    D7        -.55835    .00000    .00021   -.00160   -.00139   -.55973
    D8        3.51176   -.00002    .00008   -.00177   -.00169   3.51007
    D9       -3.23645    .00001    .00014    .00035    .00049  -3.23596
   D10        -.01159    .00000    .00007    .00020    .00027   -.01132
   D11        -.08478    .00000    .00018    .00024    .00042   -.08436
   D12       -3.14311    .00000    .00011    .00009    .00020  -3.14291
   D13        3.23421   -.00001   -.00011   -.00041   -.00052   3.23369
   D14         .00722    .00000   -.00005   -.00024   -.00029    .00692
   D15         .07465    .00000   -.00021   -.00011   -.00033    .07432
   D16        3.13084    .00000   -.00015    .00006   -.00010   3.13074
   D17        -.00447    .00000   -.00002   -.00017   -.00019   -.00466
   D18        3.13809   -.00001    .00001   -.00046   -.00045   3.13765
   D19       -3.14280    .00000   -.00006    .00015    .00008  -3.14272
   D20        -.00023    .00000   -.00003   -.00014   -.00017   -.00041
   D21         .01034    .00000   -.00003    .00000   -.00003    .01031
   D22        3.14194    .00000   -.00007    .00011    .00004   3.14198
   D23        3.14868   -.00001    .00001   -.00031   -.00030   3.14838
   D24        -.00290    .00000   -.00003   -.00021   -.00024   -.00314
   D25         .00005    .00000    .00004    .00013    .00017    .00022
   D26       -3.14251    .00001    .00001    .00042    .00042  -3.14209
   D27        3.14379    .00000    .00007   -.00015   -.00008   3.14371
   D28         .00122    .00000    .00004    .00014    .00018    .00140
   D29        -.00154    .00000    .00000    .00008    .00008   -.00146
   D30       -3.12556    .00000    .00010   -.00021   -.00012  -3.12568
   D31        3.13792    .00001   -.00003    .00035    .00032   3.13825
   D32         .01390    .00000    .00007    .00006    .00013    .01403
         Item               Value     Threshold  Converged?
 Maximum Force             .000171      .000450     YES
 RMS     Force             .000034      .000300     YES
 Maximum Displacement      .003076      .001800     NO 
 RMS     Displacement      .000898      .001200     YES
 Predicted change in Energy=-1.473170D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .795542   -2.654610     .593636
    2          7           -.192468   -2.712063     .816202
    3          1           -.271490   -2.620664    1.822192
    4          7           -.915243   -1.701532     .250387
    5          6           -.313537    -.429230    -.006117
    6          1          -1.346073   -2.060271    -.593150
    7          6            .682768    2.168684    -.424426
    8          6           -.815631     .376404   -1.053056
    9          6            .702943     .092666     .820573
   10          6           -.321632    1.660973   -1.248388
   11          6           1.188796    1.379821     .606044
   12          1          -1.608115    -.004832   -1.715000
   13          1           1.114941    -.496482    1.653010
   14          1           -.726837    2.279113   -2.063832
   15          1           1.979966    1.774440    1.261466
   16          1           1.071199    3.183806    -.586974
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014397    .000000
  3  H    1.627593   1.013219    .000000
  4  N    1.988206   1.365183   1.931267    .000000
  5  C    2.557749   2.429444   2.854271   1.430594    .000000
  6  H    2.519566   1.934402   2.702340   1.012848   2.017680
  7  C    4.930856   5.111447   5.375477   4.241178   2.813674
  8  C    3.807167   3.663481   4.188741   2.454935   1.413232
  9  C    2.758188   2.944195   3.052035   2.482496   1.410328
 10  C    4.823421   4.837630   5.269097   3.728960   2.431512
 11  C    4.053571   4.323838   4.428919   3.748094   2.429899
 12  H    4.257781   3.967385   4.597920   2.687306   2.185481
 13  H    2.425244   2.705248   2.542235   2.746115   2.190383
 14  H    5.807013   5.787226   6.270273   4.608323   3.426387
 15  H    4.633071   5.004642   4.969950   4.635396   3.423899
 16  H    5.962964   6.190883   6.426411   5.339818   3.912661
              6          7          8          9         10
  6  H     .000000
  7  C    4.693477    .000000
  8  C    2.535797   2.419224    .000000
  9  C    3.291233   2.420802   2.428386    .000000
 10  C    3.914904   1.394812   1.390075   2.791047    .000000
 11  C    4.438227   1.392924   2.788760   1.392424   2.408185
 12  H    2.356278   3.411437   1.100701   3.432147   2.155847
 13  H    3.680660   3.406703   3.436834   1.099904   3.890561
 14  H    4.623485   2.164910   2.156352   3.891608   1.100562
 15  H    5.404363   2.163419   3.889328   2.157206   3.407285
 16  H    5.774391   1.098987   3.414508   3.416424   2.167133
             11         12         13         14         15
 11  C     .000000
 12  H    3.889373    .000000
 13  H    2.149908   4.358927    .000000
 14  H    3.406848   2.472799   4.991091    .000000
 15  H    1.100569   4.989938   2.461435   4.317300    .000000
 16  H    2.165984   4.314925   4.308592   2.496500   2.495777
             16
 16  H     .000000
 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          -2.514520     .829443    1.010712
    2          7          -2.816291     .290912     .205777
    3          1          -3.010663     .955058    -.534320
    4          7          -1.849522    -.560876    -.245376
    5          6           -.464039    -.248718    -.073345
    6          1          -2.048160   -1.482584     .124567
    7          6           2.292763     .300534     .049656
    8          6            .478231   -1.298927     .006718
    9          6            .005133    1.081250    -.082697
   10          6           1.838586   -1.018215     .060966
   11          6           1.371448    1.342759    -.022342
   12          1            .141302   -2.346740     .017149
   13          1           -.693024    1.928166    -.154093
   14          1           2.560962   -1.846654     .116629
   15          1           1.722501    2.385775    -.033714
   16          1           3.369564     .515182     .096530
 ----------------------------------------------------------
 Rotational constants (GHZ):      4.9868986      1.5092411      1.1749690
 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: VSTO-3G (5D, 7F)
 There are    40 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.
    40 basis functions      120 primitive gaussians
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       179.5196769816 Hartrees.
 Initial guess read from the read-write file:
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  21 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.68D-01 DiagD=T ESCF=    359.238068 Diff= 3.16D+01 RMSDP= 2.29D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     42.739321 Diff=-3.16D+01 RMSDP= 1.17D-02.
 It=  3 PL= 3.11D-02 DiagD=T ESCF=     22.238561 Diff=-2.05D+00 RMSDP= 5.27D-03.
 It=  4 PL= 6.70D-03 DiagD=F ESCF=     19.394513 Diff=-2.84D-01 RMSDP= 6.42D-04.
 It=  5 PL= 4.05D-03 DiagD=F ESCF=     20.194625 Diff= 8.00D-02 RMSDP= 3.47D-04.
 It=  6 PL= 2.46D-03 DiagD=F ESCF=     20.184078 Diff=-1.05D-03 RMSDP= 4.84D-04.
 It=  7 PL= 1.81D-04 DiagD=F ESCF=     20.171214 Diff=-1.29D-03 RMSDP= 2.51D-05.
 It=  8 PL= 1.16D-04 DiagD=F ESCF=     20.178559 Diff= 7.35D-04 RMSDP= 1.27D-05.
 It=  9 PL= 7.35D-05 DiagD=F ESCF=     20.178545 Diff=-1.44D-06 RMSDP= 1.68D-05.
 It= 10 PL= 1.17D-05 DiagD=F ESCF=     20.178529 Diff=-1.52D-06 RMSDP= 1.56D-06.
 It= 11 PL= 7.21D-06 DiagD=F ESCF=     20.178538 Diff= 8.28D-07 RMSDP= 8.33D-07.
 Energy=     .074156203147 NIter=  12.
 Dipole moment=   .381378   .294342   .378421
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000026011    -.000007053     .000013308
    2          7            .000021486    -.000000813     .000011914
    3          1            .000003586     .000002065    -.000029901
    4          7            .000003915     .000003770    -.000009195
    5          6            .000003588    -.000010857     .000006884
    6          1           -.000000625    -.000000911     .000015354
    7          6            .000028183    -.000017447     .000042623
    8          6            .000023800     .000055599    -.000010463
    9          6           -.000020528    -.000016022    -.000017115
   10          6           -.000028006    -.000051384    -.000005084
   11          6           -.000006547     .000036474    -.000033955
   12          1           -.000001663    -.000008845     .000007897
   13          1            .000002811     .000006444     .000005151
   14          1            .000004330     .000010888     .000003242
   15          1           -.000001645    -.000007306     .000009360
   16          1           -.000006672     .000005397    -.000010021
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000055599 RMS      .000018964
 Internal  Forces:  Max      .000036770 RMS      .000010186

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  20 out of a maximum of  82
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 14 15 16 17
                                                       18 19 20
 Trust test= 1.10D+00 RLast= 3.80D-03 DXMaxT set to 5.49D-01
     Eigenvalues ---     .00229    .00428    .01917    .02001    .02033
     Eigenvalues ---     .02053    .02109    .02153    .02197    .02242
     Eigenvalues ---     .02467    .03165    .06233    .13441    .14180
     Eigenvalues ---     .15986    .16015    .16041    .16239    .18279
     Eigenvalues ---     .19031    .21868    .22053    .23417    .24518
     Eigenvalues ---     .29858    .35296    .35319    .35349    .35381
     Eigenvalues ---     .35490    .36133    .37548    .40595    .43146
     Eigenvalues ---     .44357    .45640    .47041    .48146    .57625
     Eigenvalues ---     .67390    .922001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-3.17487587D-08.
 Quartic linear search produced a step of   .09122.
 Iteration  1 RMS(Cart)=   .00018167 RMS(Int)=   .00000003
 Iteration  2 RMS(Cart)=   .00000003 RMS(Int)=   .00000000
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91693   -.00003    .00002   -.00006   -.00005   1.91688
    R2        1.91471   -.00003    .00002   -.00007   -.00005   1.91466
    R3        2.57982    .00000    .00000    .00000    .00000   2.57982
    R4        2.70343    .00000    .00000   -.00001   -.00001   2.70342
    R5        1.91401   -.00001    .00000   -.00001    .00000   1.91400
    R6        2.67062    .00000    .00003    .00002    .00005   2.67067
    R7        2.66513   -.00002   -.00001   -.00006   -.00007   2.66506
    R8        2.63581    .00001    .00002    .00003    .00006   2.63587
    R9        2.62686   -.00004   -.00001   -.00009   -.00010   2.62676
   R10        2.63225   -.00003   -.00001   -.00008   -.00009   2.63216
   R11        2.63130    .00001    .00003    .00002    .00005   2.63135
   R12        2.08002    .00000    .00000    .00000   -.00001   2.08002
   R13        2.07852    .00000    .00000    .00000    .00000   2.07852
   R14        2.07976    .00000    .00000    .00001    .00001   2.07977
   R15        2.07977    .00000    .00000    .00000    .00000   2.07978
   R16        2.07678    .00000    .00000    .00001    .00000   2.07679
    A1        1.86366    .00000   -.00001   -.00005   -.00006   1.86360
    A2        1.96362    .00001   -.00002    .00002    .00000   1.96363
    A3        1.87910   -.00001    .00001   -.00006   -.00004   1.87905
    A4        2.10592    .00001    .00000    .00005    .00005   2.10596
    A5        1.88410   -.00001    .00001    .00005    .00006   1.88417
    A6        1.92259    .00000    .00002    .00009    .00010   1.92269
    A7        2.08333    .00001    .00000    .00003    .00003   2.08336
    A8        2.12604    .00000    .00000   -.00001   -.00001   2.12603
    A9        2.07071   -.00001    .00000   -.00003   -.00002   2.07069
   A10        2.09976    .00001   -.00001    .00001    .00001   2.09977
   A11        2.10513    .00000    .00001    .00001    .00001   2.10514
   A12        2.08572    .00000    .00000   -.00001   -.00001   2.08571
   A13        2.09815    .00001    .00000    .00002    .00002   2.09817
   A14        2.10684    .00000    .00000   -.00001   -.00001   2.10683
   A15        2.09886   -.00002    .00000   -.00008   -.00009   2.09877
   A16        2.08452    .00001    .00001    .00007    .00008   2.08460
   A17        2.11226    .00001    .00001    .00003    .00004   2.11230
   A18        2.07264   -.00001   -.00001   -.00005   -.00006   2.07258
   A19        2.09252   -.00001   -.00002   -.00008   -.00010   2.09242
   A20        2.08553    .00001    .00001    .00008    .00009   2.08561
   A21        2.09285    .00001    .00001    .00008    .00010   2.09294
   A22        2.08350   -.00001   -.00001   -.00008   -.00009   2.08341
   A23        2.09828   -.00001   -.00002   -.00008   -.00010   2.09818
   A24        2.09918    .00001    .00001    .00009    .00011   2.09929
    D1        -.50736    .00000    .00003   -.00006   -.00003   -.50739
    D2        1.54134   -.00001    .00002   -.00014   -.00012   1.54121
    D3        1.72346    .00001    .00006    .00017    .00023   1.72369
    D4       -2.51103    .00000    .00005    .00008    .00013  -2.51090
    D5        2.66763    .00000   -.00015   -.00006   -.00021   2.66742
    D6         .45425    .00000   -.00017   -.00028   -.00045    .45380
    D7        -.55973    .00000   -.00013   -.00019   -.00032   -.56005
    D8        3.51007   -.00001   -.00015   -.00040   -.00056   3.50951
    D9       -3.23596    .00000    .00004   -.00012   -.00007  -3.23603
   D10        -.01132    .00000    .00002    .00001    .00003   -.01129
   D11        -.08436    .00000    .00004   -.00002    .00002   -.08435
   D12       -3.14291    .00000    .00002    .00010    .00012  -3.14279
   D13        3.23369    .00000   -.00005    .00015    .00010   3.23379
   D14         .00692    .00000   -.00003    .00002   -.00001    .00692
   D15         .07432    .00000   -.00003   -.00001   -.00004    .07429
   D16        3.13074    .00000   -.00001   -.00013   -.00014   3.13060
   D17        -.00466    .00000   -.00002    .00002    .00000   -.00466
   D18        3.13765    .00000   -.00004    .00006    .00002   3.13767
   D19       -3.14272    .00000    .00001   -.00010   -.00009  -3.14281
   D20        -.00041    .00000   -.00002   -.00006   -.00007   -.00048
   D21         .01031    .00000    .00000   -.00003   -.00003    .01028
   D22        3.14198    .00000    .00000   -.00012   -.00012   3.14186
   D23        3.14838    .00000   -.00003    .00009    .00006   3.14844
   D24        -.00314    .00000   -.00002   -.00001   -.00003   -.00316
   D25         .00022    .00000    .00002    .00001    .00002    .00025
   D26       -3.14209    .00000    .00004   -.00003    .00001  -3.14208
   D27        3.14371    .00000   -.00001    .00012    .00011   3.14383
   D28         .00140    .00000    .00002    .00008    .00009    .00150
   D29        -.00146    .00000    .00001   -.00003   -.00002   -.00148
   D30       -3.12568    .00000   -.00001    .00012    .00011  -3.12557
   D31        3.13825    .00000    .00003   -.00014   -.00011   3.13814
   D32         .01403    .00000    .00001    .00001    .00002    .01405
         Item               Value     Threshold  Converged?
 Maximum Force             .000037      .000450     YES
 RMS     Force             .000010      .000300     YES
 Maximum Displacement      .000752      .001800     YES
 RMS     Displacement      .000182      .001200     YES
 Predicted change in Energy=-1.699476D-08
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  1.0144         -DE/DX =    0.               !
 ! R2    R(3,2)                  1.0132         -DE/DX =    0.               !
 ! R3    R(4,2)                  1.3652         -DE/DX =    0.               !
 ! R4    R(5,4)                  1.4306         -DE/DX =    0.               !
 ! R5    R(6,4)                  1.0128         -DE/DX =    0.               !
 ! R6    R(8,5)                  1.4132         -DE/DX =    0.               !
 ! R7    R(9,5)                  1.4103         -DE/DX =    0.               !
 ! R8    R(10,7)                 1.3948         -DE/DX =    0.               !
 ! R9    R(10,8)                 1.3901         -DE/DX =    0.               !
 ! R10   R(11,7)                 1.3929         -DE/DX =    0.               !
 ! R11   R(11,9)                 1.3924         -DE/DX =    0.               !
 ! R12   R(12,8)                 1.1007         -DE/DX =    0.               !
 ! R13   R(13,9)                 1.0999         -DE/DX =    0.               !
 ! R14   R(14,10)                1.1006         -DE/DX =    0.               !
 ! R15   R(15,11)                1.1006         -DE/DX =    0.               !
 ! R16   R(16,7)                 1.099          -DE/DX =    0.               !
 ! A1    A(1,2,3)              106.7798         -DE/DX =    0.               !
 ! A2    A(1,2,4)              112.5074         -DE/DX =    0.               !
 ! A3    A(3,2,4)              107.6643         -DE/DX =    0.               !
 ! A4    A(2,4,5)              120.6603         -DE/DX =    0.               !
 ! A5    A(2,4,6)              107.9511         -DE/DX =    0.               !
 ! A6    A(5,4,6)              110.1561         -DE/DX =    0.               !
 ! A7    A(4,5,8)              119.3659         -DE/DX =    0.               !
 ! A8    A(4,5,9)              121.8131         -DE/DX =    0.               !
 ! A9    A(8,5,9)              118.6431         -DE/DX =    0.               !
 ! A10   A(5,8,10)             120.3073         -DE/DX =    0.               !
 ! A11   A(7,10,8)             120.6151         -DE/DX =    0.               !
 ! A12   A(10,7,11)            119.5032         -DE/DX =    0.               !
 ! A13   A(5,9,11)             120.2153         -DE/DX =    0.               !
 ! A14   A(7,11,9)             120.7131         -DE/DX =    0.               !
 ! A15   A(5,8,12)             120.2558         -DE/DX =    0.               !
 ! A16   A(10,8,12)            119.4344         -DE/DX =    0.               !
 ! A17   A(5,9,13)             121.0234         -DE/DX =    0.               !
 ! A18   A(11,9,13)            118.7537         -DE/DX =    0.               !
 ! A19   A(7,10,14)            119.8927         -DE/DX =    0.               !
 ! A20   A(8,10,14)            119.4919         -DE/DX =    0.               !
 ! A21   A(7,11,15)            119.9112         -DE/DX =    0.               !
 ! A22   A(9,11,15)            119.3756         -DE/DX =    0.               !
 ! A23   A(10,7,16)            120.2227         -DE/DX =    0.               !
 ! A24   A(11,7,16)            120.2741         -DE/DX =    0.               !
 ! D1    D(5,4,2,1)            -29.0697         -DE/DX =    0.               !
 ! D2    D(5,4,2,3)             88.3121         -DE/DX =    0.               !
 ! D3    D(6,4,2,1)             98.7469         -DE/DX =    0.               !
 ! D4    D(6,4,2,3)           -143.8713         -DE/DX =    0.               !
 ! D5    D(8,5,4,2)            152.8442         -DE/DX =    0.               !
 ! D6    D(8,5,4,6)             26.0268         -DE/DX =    0.               !
 ! D7    D(9,5,4,2)            -32.0704         -DE/DX =    0.               !
 ! D8    D(9,5,4,6)            201.1123         -DE/DX =    0.               !
 ! D9    D(10,8,5,4)          -185.4069         -DE/DX =    0.               !
 ! D10   D(10,8,5,9)            -0.6486         -DE/DX =    0.               !
 ! D11   D(12,8,5,4)            -4.8336         -DE/DX =    0.               !
 ! D12   D(12,8,5,9)          -180.0754         -DE/DX =    0.               !
 ! D13   D(11,9,5,4)           185.2768         -DE/DX =    0.               !
 ! D14   D(11,9,5,8)             0.3966         -DE/DX =    0.               !
 ! D15   D(13,9,5,4)             4.2584         -DE/DX =    0.               !
 ! D16   D(13,9,5,8)           179.3782         -DE/DX =    0.               !
 ! D17   D(8,10,7,11)           -0.2672         -DE/DX =    0.               !
 ! D18   D(8,10,7,16)          179.7738         -DE/DX =    0.               !
 ! D19   D(14,10,7,11)        -180.0645         -DE/DX =    0.               !
 ! D20   D(14,10,7,16)          -0.0234         -DE/DX =    0.               !
 ! D21   D(7,10,8,5)             0.5908         -DE/DX =    0.               !
 ! D22   D(7,10,8,12)          180.0222         -DE/DX =    0.               !
 ! D23   D(14,10,8,5)          180.3888         -DE/DX =    0.               !
 ! D24   D(14,10,8,12)          -0.1798         -DE/DX =    0.               !
 ! D25   D(9,11,7,10)            0.0127         -DE/DX =    0.               !
 ! D26   D(9,11,7,16)         -180.0284         -DE/DX =    0.               !
 ! D27   D(15,11,7,10)         180.1214         -DE/DX =    0.               !
 ! D28   D(15,11,7,16)           0.0803         -DE/DX =    0.               !
 ! D29   D(7,11,9,5)            -0.0835         -DE/DX =    0.               !
 ! D30   D(7,11,9,13)         -179.0881         -DE/DX =    0.               !
 ! D31   D(15,11,9,5)          179.8083         -DE/DX =    0.               !
 ! D32   D(15,11,9,13)           0.8037         -DE/DX =    0.               !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.46606  -1.37087  -1.16937  -1.15107  -1.01771
 Alpha  occ. eigenvalues --    -.85814   -.83042   -.68317   -.64528   -.62323
 Alpha  occ. eigenvalues --    -.61859   -.55923   -.54619   -.52599   -.50350
 Alpha  occ. eigenvalues --    -.46466   -.44083   -.41481   -.39612   -.36226
 Alpha  occ. eigenvalues --    -.32370
 Alpha virt. eigenvalues --     .01337    .01507    .09205    .10301    .13324
 Alpha virt. eigenvalues --     .13904    .14248    .14872    .15838    .16138
 Alpha virt. eigenvalues --     .17590    .18046    .18882    .19875    .20267
 Alpha virt. eigenvalues --     .20555    .21245    .22127    .25380
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .645405    .257083   -.052040   -.013297   -.012319    .000653
  2  N     .257083   4.598160    .266918    .248141   -.013679   -.027023
  3  H    -.052040    .266918    .599983   -.025098    .000309    .006059
  4  N    -.013297    .248141   -.025098   4.552275    .289135    .274820
  5  C    -.012319   -.013679    .000309    .289135   3.031533   -.043687
  6  H     .000653   -.027023    .006059    .274820   -.043687    .533869
  7  C    -.000009    .000000   -.000002    .000004   -.008272    .000000
  8  C     .000278    .000529   -.000079   -.019494    .450387   -.004414
  9  C     .000816   -.001498   -.000299   -.018810    .451999    .002319
 10  C    -.000015   -.000011    .000003    .000471   -.038967    .000015
 11  C    -.000039    .000005    .000019    .000464   -.039291   -.000112
 12  H     .000008    .000009   -.000007   -.000999   -.036473   -.000156
 13  H    -.001014   -.000283   -.000781   -.000623   -.036734   -.000065
 14  H     .000001    .000001    .000000   -.000020    .002148   -.000005
 15  H     .000008    .000000    .000000   -.000019    .002153    .000007
 16  H     .000000    .000000    .000000    .000002   -.000056   -.000001
              7          8          9         10         11         12
  1  H    -.000009    .000278    .000816   -.000015   -.000039    .000008
  2  N     .000000    .000529   -.001498   -.000011    .000005    .000009
  3  H    -.000002   -.000079   -.000299    .000003    .000019   -.000007
  4  N     .000004   -.019494   -.018810    .000471    .000464   -.000999
  5  C    -.008272    .450387    .451999   -.038967   -.039291   -.036473
  6  H     .000000   -.004414    .002319    .000015   -.000112   -.000156
  7  C    3.086463   -.042191   -.042139    .458075    .461246    .002165
  8  C    -.042191   3.081850   -.042985    .465842   -.007872    .375147
  9  C    -.042139   -.042985   3.085825   -.007790    .463633    .001783
 10  C     .458075    .465842   -.007790   3.021012   -.042019   -.037941
 11  C     .461246   -.007872    .463633   -.042019   3.019727   -.000022
 12  H     .002165    .375147    .001783   -.037941   -.000022    .502894
 13  H     .002197    .001857    .375659   -.000034   -.038495   -.000100
 14  H    -.038110   -.038722   -.000086    .377062    .002211   -.003134
 15  H    -.038301   -.000086   -.038726    .002218    .377227    .000014
 16  H     .377357    .002165    .002170   -.037831   -.037987   -.000098
             13         14         15         16
  1  H    -.001014    .000001    .000008    .000000
  2  N    -.000283    .000001    .000000    .000000
  3  H    -.000781    .000000    .000000    .000000
  4  N    -.000623   -.000020   -.000019    .000002
  5  C    -.036734    .002148    .002153   -.000056
  6  H    -.000065   -.000005    .000007   -.000001
  7  C     .002197   -.038110   -.038301    .377357
  8  C     .001857   -.038722   -.000086    .002165
  9  C     .375659   -.000086   -.038726    .002170
 10  C    -.000034    .377062    .002218   -.037831
 11  C    -.038495    .002211    .377227   -.037987
 12  H    -.000100   -.003134    .000014   -.000098
 13  H     .514537    .000015   -.003291   -.000100
 14  H     .000015    .507009   -.000107   -.002741
 15  H    -.003291   -.000107    .508389   -.002755
 16  H    -.000100   -.002741   -.002755    .504168
 Total atomic charges:
              1
  1  H     .174483
  2  N    -.328352
  3  H     .205015
  4  N    -.286953
  5  C     .001814
  6  H     .257720
  7  C    -.218482
  8  C    -.222212
  9  C    -.231871
 10  C    -.160090
 11  C    -.158695
 12  H     .196911
 13  H     .187257
 14  H     .194477
 15  H     .193269
 16  H     .195707
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .051146
  3  H     .000000
  4  N    -.029232
  5  C     .001814
  6  H     .000000
  7  C    -.022775
  8  C    -.025301
  9  C    -.044613
 10  C     .034387
 11  C     .034574
 12  H     .000000
 13  H     .000000
 14  H     .000000
 15  H     .000000
 16  H     .000000
 Sum of Mulliken charges=    .00000
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 86989101,-0.2179928151\H,-2.1100229116,-1.1988401768,-0.7204970703\C,1
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 8006465\H,0.0439815842,0.1044189728,3.1574392037\H,2.4890542538,1.5675
 722433,-0.0859977528\H,2.0358538318,1.3815250639,2.3612246718\\Version
 =IBM-RS6000-G94RevB.3\HF=0.0741562\RMSD=0.000e+00\RMSF=1.896e-05\Dipol
 e=0.5391138,0.2557722,-0.1386567\PG=C01 [X(C6H8N2)]\\@


 IF YOU'RE NOT PART OF THE SOLUTION,
 THEN YOU'RE PART OF THE PRECIPITATE.
 Job cpu time:  0 days  0 hours  0 minutes 47.6 seconds.
 File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    2 Scr=    1
 Normal termination of Gaussian 94
 Thu Apr 6 14:48:22 EST 2000
