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/g94-12728.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     14216.
  
       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.
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 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;
 -----------
 benzamidina
 -----------
 Symbolic Z-matrix:
    Charge = 0 Multiplicity = 1
 H
 N     1     r2
 H     2     r3        1     a3
 N     2     r4        1     a4        3     d4        0
 C     4     r5        2     a5        1     d5        0
 H     4     r6        2     a6        1     d6        0
 C     5     r7        4     a7        2     d7        0
 C     5     r8        4     a8        2     d8        0
 C     5     r9        4     a9        2     d9        0
 C     9     r10       5     a10       4     d10       0
 C     8     r11       5     a11       4     d11       0
 H     8     r12       5     a12       4     d12       0
 H     9     r13       5     a13       4     d13       0
 H     10    r14       9     a14       5     d14       0
 H     11    r15       8     a15       5     d15       0
 N     7     r16       5     a16       9     d16       0
 O     16    r17       7     a17       10    d17       0
 O     16    r18       7     a18       10    d18       0
       Variables:
  r2                    1.0819                   
  r3                    1.0811                   
  a3                  109.8                      
  r4                    1.4653                   
  a4                  111.16                     
  d4                  122.27                     
  r5                    1.4175                   
  a5                  111.83                     
  d5                  300.49                     
  r6                    1.082                    
  a6                  110.67                     
  d6                   64.76                     
  r7                    2.8231                   
  a7                  179.42                     
  d7                  261.38                     
  r8                    1.3977                   
  a8                  120.87                     
  d8                   78.                       
  r9                    1.396                    
  a9                  119.76                     
  d9                  257.97                     
  r10                   1.3979                   
  a10                 120.31                     
  d10                 179.94                     
  r11                   1.3981                   
  a11                 120.17                     
  d11                 180.11                     
  r12                   1.0854                   
  a12                 120.02                     
  d12                   0.12                     
  r13                   1.0853                   
  a13                 119.58                     
  d13                 359.98                     
  r14                   1.0852                   
  a14                 118.24                     
  d14                 180.05                     
  r15                   1.0852                   
  a15                 118.21                     
  d15                 179.87                     
  r16                   1.3609                   
  a16                 179.96                     
  d16                 277.68                     
  r17                   1.2123                   
  a17                 118.3                      
  d17                 180.04                     
  r18                   1.2123                   
  a18                 118.3                      
  d18                   0.                       

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  1.0819         estimate D2E/DX2             !
 ! R2    R(3,2)                  1.0811         estimate D2E/DX2             !
 ! R3    R(4,2)                  1.4653         estimate D2E/DX2             !
 ! R4    R(5,4)                  1.4175         estimate D2E/DX2             !
 ! R5    R(6,4)                  1.082          estimate D2E/DX2             !
 ! R6    R(8,5)                  1.3977         estimate D2E/DX2             !
 ! R7    R(9,5)                  1.396          estimate D2E/DX2             !
 ! R8    R(10,7)                 1.403          estimate D2E/DX2             !
 ! R9    R(10,9)                 1.3979         estimate D2E/DX2             !
 ! R10   R(11,7)                 1.4028         estimate D2E/DX2             !
 ! R11   R(11,8)                 1.3981         estimate D2E/DX2             !
 ! R12   R(12,8)                 1.0854         estimate D2E/DX2             !
 ! R13   R(13,9)                 1.0853         estimate D2E/DX2             !
 ! R14   R(14,10)                1.0852         estimate D2E/DX2             !
 ! R15   R(15,11)                1.0852         estimate D2E/DX2             !
 ! R16   R(16,7)                 1.3609         estimate D2E/DX2             !
 ! R17   R(17,16)                1.2123         estimate D2E/DX2             !
 ! R18   R(18,16)                1.2123         estimate D2E/DX2             !
 ! A1    A(1,2,3)              109.8            estimate D2E/DX2             !
 ! A2    A(1,2,4)              111.16           estimate D2E/DX2             !
 ! A3    A(3,2,4)              110.2551         estimate D2E/DX2             !
 ! A4    A(2,4,5)              111.83           estimate D2E/DX2             !
 ! A5    A(2,4,6)              110.67           estimate D2E/DX2             !
 ! A6    A(5,4,6)              110.9656         estimate D2E/DX2             !
 ! A7    A(4,5,8)              120.87           estimate D2E/DX2             !
 ! A8    A(4,5,9)              119.76           estimate D2E/DX2             !
 ! A9    A(8,5,9)              119.37           estimate D2E/DX2             !
 ! A10   A(5,9,10)             120.31           estimate D2E/DX2             !
 ! A11   A(7,10,9)             120.9084         estimate D2E/DX2             !
 ! A12   A(10,7,11)            118.2388         estimate D2E/DX2             !
 ! A13   A(5,8,11)             120.17           estimate D2E/DX2             !
 ! A14   A(7,11,8)             121.0026         estimate D2E/DX2             !
 ! A15   A(5,8,12)             120.02           estimate D2E/DX2             !
 ! A16   A(11,8,12)            119.81           estimate D2E/DX2             !
 ! A17   A(5,9,13)             119.58           estimate D2E/DX2             !
 ! A18   A(10,9,13)            120.11           estimate D2E/DX2             !
 ! A19   A(7,10,14)            120.8516         estimate D2E/DX2             !
 ! A20   A(9,10,14)            118.24           estimate D2E/DX2             !
 ! A21   A(7,11,15)            120.7874         estimate D2E/DX2             !
 ! A22   A(8,11,15)            118.21           estimate D2E/DX2             !
 ! A23   A(10,7,16)            120.8741         estimate D2E/DX2             !
 ! A24   A(11,7,16)            120.8871         estimate D2E/DX2             !
 ! A25   A(7,16,17)            118.3            estimate D2E/DX2             !
 ! A26   A(7,16,18)            118.3            estimate D2E/DX2             !
 ! A27   A(17,16,18)           123.4            estimate D2E/DX2             !
 ! D1    D(5,4,2,1)            -59.51           estimate D2E/DX2             !
 ! D2    D(5,4,2,3)             62.496          estimate D2E/DX2             !
 ! D3    D(6,4,2,1)             64.76           estimate D2E/DX2             !
 ! D4    D(6,4,2,3)           -173.234          estimate D2E/DX2             !
 ! D5    D(8,5,4,2)             78.             estimate D2E/DX2             !
 ! D6    D(8,5,4,6)            -46.1045         estimate D2E/DX2             !
 ! D7    D(9,5,4,2)           -102.03           estimate D2E/DX2             !
 ! D8    D(9,5,4,6)            133.8655         estimate D2E/DX2             !
 ! D9    D(11,8,5,4)          -179.89           estimate D2E/DX2             !
 ! D10   D(11,8,5,9)             0.1399         estimate D2E/DX2             !
 ! D11   D(12,8,5,4)             0.12           estimate D2E/DX2             !
 ! D12   D(12,8,5,9)          -179.8501         estimate D2E/DX2             !
 ! D13   D(10,9,5,4)           179.94           estimate D2E/DX2             !
 ! D14   D(10,9,5,8)            -0.0895         estimate D2E/DX2             !
 ! D15   D(13,9,5,4)            -0.02           estimate D2E/DX2             !
 ! D16   D(13,9,5,8)           179.9505         estimate D2E/DX2             !
 ! D17   D(9,10,7,11)           -0.0402         estimate D2E/DX2             !
 ! D18   D(9,10,7,16)          179.9336         estimate D2E/DX2             !
 ! D19   D(14,10,7,11)         179.9501         estimate D2E/DX2             !
 ! D20   D(14,10,7,16)          -0.0761         estimate D2E/DX2             !
 ! D21   D(7,10,9,5)             0.0405         estimate D2E/DX2             !
 ! D22   D(7,10,9,13)          179.9997         estimate D2E/DX2             !
 ! D23   D(14,10,9,5)          179.95           estimate D2E/DX2             !
 ! D24   D(14,10,9,13)           0.0098         estimate D2E/DX2             !
 ! D25   D(8,11,7,10)            0.0912         estimate D2E/DX2             !
 ! D26   D(8,11,7,16)         -179.8826         estimate D2E/DX2             !
 ! D27   D(15,11,7,10)        -179.9218         estimate D2E/DX2             !
 ! D28   D(15,11,7,16)           0.1043         estimate D2E/DX2             !
 ! D29   D(7,11,8,5)            -0.1427         estimate D2E/DX2             !
 ! D30   D(7,11,8,12)          179.8473         estimate D2E/DX2             !
 ! D31   D(15,11,8,5)          179.87           estimate D2E/DX2             !
 ! D32   D(15,11,8,12)          -0.14           estimate D2E/DX2             !
 ! D33   D(17,16,7,10)         179.96           estimate D2E/DX2             !
 ! D34   D(17,16,7,11)           0.0132         estimate D2E/DX2             !
 ! D35   D(18,16,7,10)           0.             estimate D2E/DX2             !
 ! D36   D(18,16,7,11)         179.9732         estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  91 maximum allowed number of steps= 108.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    1.081900
    3          1           1.017186     .000000    1.448110
    4          7           -.729590    1.155436    1.610835
    5          6           -.161960    2.380248    1.178472
    6          1          -1.777216    1.099453    1.346129
    7          6            .982306    4.821844     .342317
    8          6           -.399312    2.865113    -.110766
    9          6            .644869    3.115464    2.048702
   10          6           1.211504    4.324176    1.633894
   11          6            .169842    4.073851    -.522710
   12          1          -1.026960    2.303273    -.795227
   13          1            .830770    2.742555    3.050828
   14          1           1.833805    4.867733    2.337418
   15          1           -.033729    4.419389   -1.531086
   16          7           1.533206    5.999313    -.060333
   17          8           1.303763    6.385934   -1.186189
   18          8           2.227362    6.607597     .725675
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.081900    .000000
  3  H    1.769658   1.081100    .000000
  4  N    2.112373   1.465300   2.100651    .000000
  5  C    2.660941   2.387706   2.669957   1.417500    .000000
  6  H    2.485832   2.106445   3.004643   1.082000   2.068235
  7  C    4.932777   4.976152   4.947138   4.240552   2.823100
  8  C    2.894925   3.129021   3.556042   2.448671   1.397700
  9  C    3.784066   3.325159   3.194597   2.433635   1.396000
 10  C    4.778687   4.524482   4.332525   3.716086   2.423359
 11  C    4.110758   4.381767   4.604170   3.725338   2.423305
 12  H    2.644258   3.143774   3.810008   2.682367   2.156302
 13  H    4.185611   3.476847   3.181991   2.650896   2.149999
 14  H    5.702735   5.351074   5.015233   4.569471   3.393201
 15  H    4.677217   5.134183   5.432405   4.583588   3.393559
 16  N    6.192424   6.296600   6.207530   5.601445   4.184000
 17  O    6.624726   6.901027   6.913885   6.270245   4.877036
 18  O    7.010569   6.982004   6.756240   6.265232   4.876921
              6          7          8          9         10
  6  H     .000000
  7  C    4.741181    .000000
  8  C    2.671837   2.437817    .000000
  9  C    3.228685   2.436667   2.411699    .000000
 10  C    4.406142   1.402989   2.787011   1.397900    .000000
 11  C    4.016297   1.402805   1.398100   2.785017   2.408042
 12  H    2.568554   3.416776   1.085400   3.397440   3.872390
 13  H    3.522410   3.417958   3.394672   1.085300   2.157356
 14  H    5.312444   2.169698   3.871809   2.137141   1.085200
 15  H    4.726530   2.168856   2.136992   3.869832   3.402465
 16  N    6.078293   1.360900   3.682442   3.681542   2.404159
 17  O    6.622080   2.210439   4.056252   4.647002   3.494599
 18  O    6.838220   2.210439   4.648143   4.055820   2.659105
             11         12         13         14         15
 11  C     .000000
 12  H    2.154426    .000000
 13  H    3.870316   4.293747    .000000
 14  H    3.402845   4.957207   2.455893    .000000
 15  H    1.085200   2.450703   4.955105   4.319030    .000000
 16  N    2.404154   4.555791   4.558421   2.668341   2.667313
 17  O    2.659268   4.717334   5.608051   3.873201   2.403152
 18  O    3.494527   5.606332   4.721795   2.404107   3.872177
             16         17         18
 16  N     .000000
 17  O    1.212300    .000000
 18  O    1.212300   2.134805    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.480898   -1.111831    1.163118
    2          7          -3.732262    -.126098     .794806
    3          1          -3.478318     .617890    1.536946
    4          7          -3.042548     .159167    -.466156
    5          6          -1.633737     .097741    -.321988
    6          1          -3.381374    -.509351   -1.246543
    7          6           1.172913     .003873    -.032514
    8          6           -.970267   -1.131666    -.278038
    9          6           -.895206    1.278233    -.222863
   10          6            .494483    1.231039    -.079122
   11          6            .419621   -1.175233    -.133134
   12          1          -1.533816   -2.055967    -.356612
   13          1          -1.406819    2.234756    -.257408
   14          1           1.035114    2.169006    -.004328
   15          1            .901786   -2.146891    -.100643
   16          7           2.525985    -.041233     .106096
   17          8           3.064362   -1.126893     .140207
   18          8           3.130546    1.006344     .188319
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.3919707       .5887568       .5240271
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       304.5979765218 Hartrees.
 Simple Huckel Guess.
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  29 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)
  O: (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= 1.09D+00 DiagD=T ESCF=    279.202963 Diff= 2.36D+01 RMSDP= 2.11D-01.
 It=  2 PL= 9.39D-02 DiagD=T ESCF=     54.454548 Diff=-2.25D+01 RMSDP= 9.19D-03.
 It=  3 PL= 5.61D-02 DiagD=F ESCF=     38.166913 Diff=-1.63D+00 RMSDP= 6.31D-03.
 It=  4 PL= 2.70D-02 DiagD=F ESCF=     33.431954 Diff=-4.73D-01 RMSDP= 1.47D-03.
 It=  5 PL= 1.55D-02 DiagD=F ESCF=     34.746736 Diff= 1.31D-01 RMSDP= 8.56D-04.
 It=  6 PL= 9.79D-03 DiagD=F ESCF=     34.649154 Diff=-9.76D-03 RMSDP= 1.46D-03.
 It=  7 PL= 3.91D-04 DiagD=F ESCF=     34.473932 Diff=-1.75D-02 RMSDP= 4.81D-05.
 It=  8 PL= 1.84D-04 DiagD=F ESCF=     34.584975 Diff= 1.11D-02 RMSDP= 1.71D-05.
 It=  9 PL= 9.63D-05 DiagD=F ESCF=     34.584930 Diff=-4.53D-06 RMSDP= 1.48D-05.
 It= 10 PL= 2.57D-05 DiagD=F ESCF=     34.584907 Diff=-2.36D-06 RMSDP= 1.91D-06.
 It= 11 PL= 1.50D-05 DiagD=F ESCF=     34.584916 Diff= 9.14D-07 RMSDP= 1.09D-06.
 Energy=     .127099696611 NIter=  12.
 Dipole moment= -1.420747  -.430987   .128419

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.61222  -1.48900  -1.38821  -1.34920  -1.20067
 Alpha  occ. eigenvalues --   -1.19613  -1.07105   -.96788   -.90320   -.84539
 Alpha  occ. eigenvalues --    -.75732   -.72300   -.69098   -.67958   -.64790
 Alpha  occ. eigenvalues --    -.61126   -.59973   -.59029   -.56069   -.53802
 Alpha  occ. eigenvalues --    -.51956   -.48442   -.45479   -.44380   -.43687
 Alpha  occ. eigenvalues --    -.42087   -.39728   -.39188   -.38754
 Alpha virt. eigenvalues --    -.05929   -.02093    .01324    .03658    .05991
 Alpha virt. eigenvalues --     .06792    .09988    .10474    .11010    .12133
 Alpha virt. eigenvalues --     .12415    .13719    .14752    .15217    .15505
 Alpha virt. eigenvalues --     .16169    .16972    .17578    .18955    .20375
 Alpha virt. eigenvalues --     .20763    .25829
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .649168    .244738   -.036408   -.010335   -.006778   -.003962
  2  N     .244738   4.639799    .255579    .218814   -.014656   -.012307
  3  H    -.036408    .255579    .575819   -.011748   -.003269    .003114
  4  N    -.010335    .218814   -.011748   4.585500    .265900    .256492
  5  C    -.006778   -.014656   -.003269    .265900   3.057617   -.033745
  6  H    -.003962   -.012307    .003114    .256492   -.033745    .544260
  7  C    -.000004    .000003   -.000001   -.000002   -.008129    .000006
  8  C     .001139   -.001206    .000050   -.021238    .438234   -.005229
  9  C    -.000056    .000205    .000016   -.021341    .454809    .002611
 10  C    -.000005   -.000020   -.000014    .000526   -.040540   -.000135
 11  C    -.000067   -.000006   -.000008    .000532   -.039364    .000035
 12  H    -.000594    .000005    .000021   -.000903   -.038099    .000298
 13  H     .000020   -.000013   -.000046   -.000368   -.036710   -.000065
 14  H     .000000    .000001    .000000   -.000022    .002189    .000008
 15  H     .000009    .000000    .000000   -.000021    .002143   -.000008
 16  N     .000000    .000000    .000000    .000000   -.000020    .000000
 17  O     .000000    .000000    .000000    .000000    .000000    .000000
 18  O     .000000    .000000    .000000    .000000    .000000    .000000
              7          8          9         10         11         12
  1  H    -.000004    .001139   -.000056   -.000005   -.000067   -.000594
  2  N     .000003   -.001206    .000205   -.000020   -.000006    .000005
  3  H    -.000001    .000050    .000016   -.000014   -.000008    .000021
  4  N    -.000002   -.021238   -.021341    .000526    .000532   -.000903
  5  C    -.008129    .438234    .454809   -.040540   -.039364   -.038099
  6  H     .000006   -.005229    .002611   -.000135    .000035    .000298
  7  C    3.179876   -.039816   -.039766    .447904    .449137    .002121
  8  C    -.039816   3.133839   -.052073   -.006748    .466210    .376373
  9  C    -.039766   -.052073   3.036936    .465527   -.006326    .002009
 10  C     .447904   -.006748    .465527   2.971763   -.046772   -.000054
 11  C     .449137    .466210   -.006326   -.046772   2.959301   -.036561
 12  H     .002121    .376373    .002009   -.000054   -.036561    .483959
 13  H     .002096    .002076    .375143   -.036881   -.000061   -.000105
 14  H    -.036786   -.000068   -.037463    .373722    .001871    .000013
 15  H    -.036885   -.037876   -.000075    .001872    .374031   -.003131
 16  N     .294894    .000582    .000585   -.020335   -.020324   -.000023
 17  O    -.030671    .000008   -.000009    .000460   -.001011    .000001
 18  O    -.030638   -.000009    .000008   -.001003    .000460    .000001
             13         14         15         16         17         18
  1  H     .000020    .000000    .000009    .000000    .000000    .000000
  2  N    -.000013    .000001    .000000    .000000    .000000    .000000
  3  H    -.000046    .000000    .000000    .000000    .000000    .000000
  4  N    -.000368   -.000022   -.000021    .000000    .000000    .000000
  5  C    -.036710    .002189    .002143   -.000020    .000000    .000000
  6  H    -.000065    .000008   -.000008    .000000    .000000    .000000
  7  C     .002096   -.036786   -.036885    .294894   -.030671   -.030638
  8  C     .002076   -.000068   -.037876    .000582    .000008   -.000009
  9  C     .375143   -.037463   -.000075    .000585   -.000009    .000008
 10  C    -.036881    .373722    .001872   -.020335    .000460   -.001003
 11  C    -.000061    .001871    .374031   -.020324   -.001011    .000460
 12  H    -.000105    .000013   -.003131   -.000023    .000001    .000001
 13  H     .459218   -.002889    .000013   -.000023    .000001    .000001
 14  H    -.002889    .451527   -.000098   -.000899    .000002    .000381
 15  H     .000013   -.000098    .455761   -.000919    .000384    .000003
 16  N    -.000023   -.000899   -.000919   3.606143    .303482    .303597
 17  O     .000001    .000002    .000384    .303482   6.098686   -.011721
 18  O     .000001    .000381    .000003    .303597   -.011721   6.096812
 Total atomic charges:
              1
  1  H     .163135
  2  N    -.330937
  3  H     .216892
  4  N    -.261787
  5  C     .000420
  6  H     .248627
  7  C    -.153340
  8  C    -.254250
  9  C    -.180740
 10  C    -.109267
 11  C    -.101077
 12  H     .214671
 13  H     .238592
 14  H     .248508
 15  H     .244797
 16  N     .533261
 17  O    -.359612
 18  O    -.357891
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .049090
  3  H     .000000
  4  N    -.013159
  5  C     .000420
  6  H     .000000
  7  C    -.153340
  8  C    -.039579
  9  C     .057852
 10  C     .139241
 11  C     .143719
 12  H     .000000
 13  H     .000000
 14  H     .000000
 15  H     .000000
 16  N     .533261
 17  O    -.359612
 18  O    -.357891
 Sum of Mulliken charges=    .00000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .007052207     .006838937     .049000231
    2          7           -.020795006     .043816600     .002282121
    3          1           -.049021621     .010013582    -.019590455
    4          7            .012548347    -.085785282    -.021175415
    5          6           -.007340902     .008124520    -.006428496
    6          1            .048894169    -.002972260     .003484770
    7          6           -.051736452    -.111201916     .038323184
    8          6            .011163841     .023342432    -.007773181
    9          6            .008560735     .015670493    -.005313742
   10          6           -.007913332    -.021547141     .013212158
   11          6           -.014933061    -.023486701    -.000021964
   12          1           -.006560519    -.004014266    -.009004542
   13          1            .003143468    -.002392520     .012075889
   14          1            .008416975     .008419041     .008483910
   15          1           -.001838681     .006075385    -.013233931
   16          7            .047807955     .102446330    -.034819002
   17          8            .011569446     .014656405     .006137400
   18          8            .000982432     .011996361    -.015638935
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .111201916 RMS      .031282505
 Internal  Forces:  Max      .149245325 RMS      .023258226

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
     Eigenvalues ---     .00431    .01460    .01920    .02059    .02079
     Eigenvalues ---     .02085    .02104    .02107    .02117    .02126
     Eigenvalues ---     .02131    .02209    .02209    .03535    .04830
     Eigenvalues ---     .12414    .16000    .16000    .16000    .16000
     Eigenvalues ---     .16000    .16000    .22000    .22969    .23272
     Eigenvalues ---     .24000    .25000    .25000    .25000    .25000
     Eigenvalues ---     .35350    .35361    .35373    .35373    .35754
     Eigenvalues ---     .35766    .35862    .36309    .41525    .41864
     Eigenvalues ---     .42839    .45310    .45676    .45954    .46135
     Eigenvalues ---     .52766    .98878    .988781000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-8.76690779D-02.
 Linear search not attempted -- first point.
 Maximum step size (    .300) exceeded in Quadratic search.
    -- Step size scaled by    .678
 Iteration  1 RMS(Cart)=   .05689507 RMS(Int)=   .00074475
 Iteration  2 RMS(Cart)=   .00081999 RMS(Int)=   .00034170
 Iteration  3 RMS(Cart)=   .00005380 RMS(Int)=   .00034042
 Iteration  4 RMS(Cart)=   .00000313 RMS(Int)=   .00034044
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.04449   -.04900    .00000   -.07461   -.07461   1.96989
    R2        2.04298   -.05276    .00000   -.08016   -.08016   1.96282
    R3        2.76902   -.09053    .00000   -.13618   -.13618   2.63283
    R4        2.67869    .02907    .00000    .03820    .03820   2.71688
    R5        2.04468   -.04804    .00000   -.07317   -.07317   1.97152
    R6        2.64127    .02116    .00000    .02616    .02617   2.66744
    R7        2.63806    .01646    .00000    .02023    .02023   2.65829
    R8        2.65126    .01956    .00000    .02464    .02464   2.67590
    R9        2.64165   -.00655    .00000   -.00813   -.00813   2.63351
   R10        2.65092    .01908    .00000    .02405    .02404   2.67496
   R11        2.64203   -.00821    .00000   -.01017   -.01017   2.63186
   R12        2.05111    .01155    .00000    .01775    .01775   2.06886
   R13        2.05092    .01251    .00000    .01922    .01922   2.07014
   R14        2.05073    .01454    .00000    .02234    .02234   2.07307
   R15        2.05073    .01458    .00000    .02239    .02239   2.07312
   R16        2.57173    .14925    .00000    .16446    .16446   2.73619
   R17        2.29091   -.00322    .00000   -.00203   -.00203   2.28889
   R18        2.29091   -.00356    .00000   -.00224   -.00224   2.28867
    A1        1.91637   -.00094    .00000   -.01953   -.02157   1.89480
    A2        1.94011   -.00463    .00000   -.02172   -.02281   1.91730
    A3        1.92431   -.01568    .00000   -.05212   -.05322   1.87109
    A4        1.95180    .02035    .00000    .03947    .03965   1.99145
    A5        1.93156   -.01408    .00000   -.04285   -.04268   1.88888
    A6        1.93672   -.00530    .00000   -.01546   -.01513   1.92158
    A7        2.10958    .00862    .00000    .01744    .01744   2.12702
    A8        2.09021   -.00535    .00000   -.01060   -.01061   2.07959
    A9        2.08340   -.00328    .00000   -.00684   -.00683   2.07657
   A10        2.09981    .00157    .00000    .00321    .00322   2.10302
   A11        2.11025    .00040    .00000    .00080    .00079   2.11104
   A12        2.06366   -.00046    .00000   -.00089   -.00090   2.06275
   A13        2.09736    .00337    .00000    .00727    .00728   2.10464
   A14        2.11189   -.00161    .00000   -.00355   -.00356   2.10834
   A15        2.09474    .00098    .00000    .00366    .00365   2.09840
   A16        2.09108   -.00435    .00000   -.01093   -.01093   2.08015
   A17        2.08706    .00147    .00000    .00456    .00455   2.09162
   A18        2.09631   -.00303    .00000   -.00777   -.00777   2.08854
   A19        2.10926   -.00171    .00000   -.00452   -.00452   2.10474
   A20        2.06368    .00130    .00000    .00372    .00372   2.06740
   A21        2.10814   -.00096    .00000   -.00304   -.00304   2.10510
   A22        2.06315    .00256    .00000    .00660    .00660   2.06975
   A23        2.10965    .00048    .00000    .00094    .00095   2.11060
   A24        2.10988   -.00002    .00000   -.00005   -.00004   2.10983
   A25        2.06472    .01479    .00000    .02970    .02970   2.09443
   A26        2.06472    .01484    .00000    .02980    .02980   2.09452
   A27        2.15374   -.02963    .00000   -.05950   -.05950   2.09424
    D1       -1.03865    .01005    .00000    .05839    .05771   -.98093
    D2        1.09076   -.00505    .00000   -.01689   -.01596   1.07480
    D3        1.13028    .00755    .00000    .03528    .03435   1.16463
    D4       -3.02350   -.00755    .00000   -.04000   -.03932  -3.06283
    D5        1.36136   -.00295    .00000   -.01440   -.01439   1.34697
    D6        -.80468    .00441    .00000    .02398    .02398   -.78069
    D7       -1.78076   -.00328    .00000   -.01651   -.01651  -1.79727
    D8        2.33639    .00408    .00000    .02187    .02186   2.35825
    D9       -3.13967   -.00040    .00000   -.00255   -.00257  -3.14224
   D10         .00244   -.00007    .00000   -.00044   -.00044    .00200
   D11         .00209   -.00009    .00000   -.00059   -.00060    .00149
   D12       -3.13898    .00024    .00000    .00151    .00152  -3.13745
   D13        3.14055    .00037    .00000    .00232    .00230   3.14285
   D14        -.00156    .00004    .00000    .00024    .00024   -.00132
   D15        -.00035    .00009    .00000    .00054    .00052    .00018
   D16        3.14073   -.00024    .00000   -.00153   -.00153   3.13919
   D17        -.00070    .00009    .00000    .00057    .00057   -.00014
   D18        3.14043    .00003    .00000    .00022    .00022   3.14065
   D19        3.14072    .00019    .00000    .00118    .00117   3.14189
   D20        -.00133    .00013    .00000    .00083    .00082   -.00050
   D21         .00071   -.00005    .00000   -.00030   -.00030    .00041
   D22        3.14159    .00024    .00000    .00149    .00149   3.14308
   D23        3.14072   -.00014    .00000   -.00089    .00085   3.14157
   D24         .00017    .00015    .00000    .00089    .00088    .00106
   D25         .00159   -.00012    .00000   -.00078   -.00078    .00081
   D26       -3.13954   -.00007    .00000   -.00043   -.00043  -3.13997
   D27       -3.14023   -.00013    .00000   -.00084   -.00084  -3.14107
   D28         .00182   -.00008    .00000   -.00049   -.00049    .00133
   D29        -.00249    .00012    .00000    .00073    .00073   -.00177
   D30        3.13893   -.00019    .00000   -.00122   -.00122   3.13771
   D31        3.13932    .00013    .00000    .00079    .00079   3.14011
   D32        -.00244   -.00019    .00000   -.00116   -.00116   -.00360
   D33        3.14089   -.00007    .00000   -.00042    .00097   3.14187
   D34         .00023   -.00013    .00000   -.00078   -.00078   -.00055
   D35         .00000    .00014    .00000    .00086    .00086    .00086
   D36        3.14112    .00008    .00000    .00050    .00050   3.14162
         Item               Value     Threshold  Converged?
 Maximum Force             .149245      .000450     NO 
 RMS     Force             .023258      .000300     NO 
 Maximum Displacement      .217467      .001800     NO 
 RMS     Displacement      .056720      .001200     NO 
 Predicted change in Energy=-1.622775D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.656022   -3.735549    -.524496
    2          7           -.671248   -3.763294     .517442
    3          1            .307327   -3.725435     .863587
    4          7          -1.326895   -2.637497    1.011216
    5          6           -.768439   -1.390036     .565141
    6          1          -2.331721   -2.698781     .737343
    7          6            .358231    1.079298    -.256184
    8          6          -1.010342    -.886330    -.731099
    9          6            .039679    -.647407    1.445067
   10          6            .594035     .566105    1.042338
   11          6           -.456311     .325881   -1.135159
   12          1          -1.639368   -1.445537   -1.431232
   13          1            .234808   -1.023978    2.455106
   14          1           1.219013    1.117549    1.755620
   15          1           -.664605     .685814   -2.150333
   16          7            .933535    2.340747    -.673641
   17          8            .720602    2.764161   -1.788295
   18          8           1.628193    2.972352     .091423
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.042419    .000000
  3  H    1.689650   1.038681    .000000
  4  N    2.003547   1.393235   1.968777    .000000
  5  C    2.588702   2.375726   2.588519   1.437712    .000000
  6  H    2.339892   1.984620   2.834525   1.043282   2.046050
  7  C    4.927825   5.010890   4.933755   4.273233   2.835766
  8  C    2.878589   3.154482   3.512803   2.490472   1.411550
  9  C    3.728244   3.327861   3.143884   2.452797   1.406706
 10  C    4.745718   4.540941   4.304818   3.735506   2.431160
 11  C    4.111935   4.415726   4.581625   3.761177   2.435736
 12  H    2.652036   3.179085   3.775414   2.735683   2.178785
 13  H    4.126042   3.475533   3.136249   2.669677   2.170823
 14  H    5.680426   5.378550   5.008132   4.597407   3.413969
 15  H    4.710825   5.187642   5.430238   4.634482   3.419610
 16  N    6.282540   6.422875   6.289178   5.721119   4.283694
 17  O    6.763026   7.061256   7.022687   6.419301   5.001325
 18  O    7.112871   7.130067   6.870318   6.406947   4.999868
              6          7          8          9         10
  6  H     .000000
  7  C    4.743082    .000000
  8  C    2.680922   2.441768    .000000
  9  C    3.214429   2.444839   2.428029    .000000
 10  C    4.394605   1.416026   2.797976   1.393596    .000000
 11  C    4.021443   1.415526   1.392720   2.801939   2.429491
 12  H    2.598594   3.427235   1.094794   3.424808   3.892729
 13  H    3.513224   3.433671   3.423630   1.095473   2.157156
 14  H    5.311212   2.188552   3.894781   2.145306   1.097022
 15  H    4.751151   2.188339   2.146019   3.898768   3.433898
 16  N    6.168437   1.447929   3.767756   3.770539   2.491826
 17  O    6.748278   2.305958   4.176113   4.749429   3.586078
 18  O    6.946933   2.305924   4.746350   4.178323   2.786350
             11         12         13         14         15
 11  C     .000000
 12  H    2.150629    .000000
 13  H    3.897405   4.335190    .000000
 14  H    3.433664   4.989567   2.458471    .000000
 15  H    1.097049   2.451515   4.994237   4.357852    .000000
 16  N    2.490855   4.640013   4.647435   2.734779   2.733766
 17  O    2.785125   4.839268   5.708980   3.939426   2.523766
 18  O    3.585174   5.702033   4.847595   2.525326   3.938356
             16         17         18
 16  N     .000000
 17  O    1.211228    .000000
 18  O    1.211114   2.097714    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.523082   -1.056462    1.104725
    2          7          -3.796429    -.117963     .742593
    3          1          -3.518025     .599564    1.440092
    4          7          -3.099822     .157175    -.432201
    5          6          -1.670258     .084195    -.297890
    6          1          -3.425195    -.507346   -1.167716
    7          6           1.152198     .004456    -.035304
    8          6           -.987783   -1.150668    -.255298
    9          6           -.928566    1.276205    -.209413
   10          6            .458495    1.238109    -.080108
   11          6            .398292   -1.190216    -.125293
   12          1          -1.544332   -2.090761    -.326382
   13          1          -1.443603    2.242461    -.243272
   14          1           1.003539    2.187849    -.013933
   15          1            .894950   -2.167910    -.094255
   16          7           2.593462    -.034459     .097893
   17          8           3.169807   -1.099158     .134195
   18          8           3.222818     .997516     .173627
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.4565050       .5650764       .5038234
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.8982331884 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:  29 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)
  O: (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= 9.58D-01 DiagD=T ESCF=    383.276448 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.08D-01 DiagD=T ESCF=     47.689885 Diff=-3.36D+01 RMSDP= 9.26D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     27.058282 Diff=-2.06D+00 RMSDP= 4.41D-03.
 It=  4 PL= 7.26D-03 DiagD=F ESCF=     23.975144 Diff=-3.08D-01 RMSDP= 5.70D-04.
 It=  5 PL= 4.38D-03 DiagD=F ESCF=     24.874884 Diff= 9.00D-02 RMSDP= 3.07D-04.
 It=  6 PL= 2.61D-03 DiagD=F ESCF=     24.861425 Diff=-1.35D-03 RMSDP= 4.44D-04.
 It=  7 PL= 2.66D-04 DiagD=F ESCF=     24.843982 Diff=-1.74D-03 RMSDP= 2.58D-05.
 It=  8 PL= 1.06D-04 DiagD=F ESCF=     24.854094 Diff= 1.01D-03 RMSDP= 1.29D-05.
 It=  9 PL= 6.74D-05 DiagD=F ESCF=     24.854070 Diff=-2.47D-06 RMSDP= 1.64D-05.
 It= 10 PL= 1.72D-05 DiagD=F ESCF=     24.854045 Diff=-2.46D-06 RMSDP= 1.47D-06.
 It= 11 PL= 1.02D-05 DiagD=F ESCF=     24.854058 Diff= 1.32D-06 RMSDP= 8.08D-07.
 It= 12 PL= 6.14D-06 DiagD=F ESCF=     24.854058 Diff=-8.98D-09 RMSDP= 1.15D-06.
 Energy=     .091338757771 NIter=  13.
 Dipole moment= -1.411329  -.428739   .145067
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .006219636    -.002558655     .019647529
    2          7           -.003961191     .021270426    -.002272413
    3          1           -.019121821    -.002290153    -.009164378
    4          7           -.001874702    -.031380074    -.006899621
    5          6           -.003232744     .012832050    -.007236394
    6          1            .021423836     .001740560     .003811186
    7          6           -.016948630    -.038136420     .013609870
    8          6            .007616734     .008104551     .006429788
    9          6           -.000439654     .003793420    -.008445057
   10          6           -.002665906     .000946963    -.007123588
   11          6            .002179589     .001113816     .004957917
   12          1           -.002700193    -.001761413    -.003263197
   13          1            .001139764    -.000941104     .004793954
   14          1            .003224410     .004516073     .001683359
   15          1            .000449678     .003879367    -.004235178
   16          7            .016741759     .036506133    -.011966307
   17          8           -.000417597    -.007973060     .010295791
   18          8           -.007632966    -.009662482    -.004623261
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .038136420 RMS      .011846503
 Internal  Forces:  Max      .024115118 RMS      .006938366

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2
 Trust test= 2.20D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
     Eigenvalues ---     .00431    .01460    .01918    .02059    .02079
     Eigenvalues ---     .02085    .02104    .02107    .02117    .02126
     Eigenvalues ---     .02131    .02209    .02209    .03594    .05734
     Eigenvalues ---     .12579    .15894    .16000    .16000    .16000
     Eigenvalues ---     .16000    .16197    .21998    .22484    .23106
     Eigenvalues ---     .23992    .24960    .25000    .25000    .25866
     Eigenvalues ---     .34295    .35353    .35366    .35373    .35396
     Eigenvalues ---     .35767    .35835    .37081    .41570    .42020
     Eigenvalues ---     .42759    .45312    .45867    .46120    .46722
     Eigenvalues ---     .71557    .98878   1.002411000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.05560085D-02.
 Quartic linear search produced a step of   .27313.
 Iteration  1 RMS(Cart)=   .07099443 RMS(Int)=   .00423055
 Iteration  2 RMS(Cart)=   .00459691 RMS(Int)=   .00058753
 Iteration  3 RMS(Cart)=   .00071661 RMS(Int)=   .00030741
 Iteration  4 RMS(Cart)=   .00012484 RMS(Int)=   .00028009
 Iteration  5 RMS(Cart)=   .00002064 RMS(Int)=   .00028000
 Iteration  6 RMS(Cart)=   .00000366 RMS(Int)=   .00027999
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.96989   -.01962   -.02038   -.04481   -.06519   1.90470
    R2        1.96282   -.02115   -.02189   -.04824   -.07013   1.89269
    R3        2.63283   -.02412   -.03720   -.04043   -.07762   2.55521
    R4        2.71688    .01201    .01043    .02354    .03397   2.75085
    R5        1.97152   -.02174   -.01998   -.05259   -.07257   1.89895
    R6        2.66744   -.00118    .00715   -.00984   -.00277   2.66468
    R7        2.65829   -.00019    .00553   -.00535    .00010   2.65839
    R8        2.67590   -.01186    .00673   -.04069   -.03389   2.64201
    R9        2.63351   -.00471   -.00222   -.01027   -.01250   2.62102
   R10        2.67496   -.01077    .00657   -.03757   -.03093   2.64403
   R11        2.63186   -.00573   -.00278   -.01262   -.01539   2.61647
   R12        2.06886    .00454    .00485    .01038    .01523   2.08409
   R13        2.07014    .00495    .00525    .01135    .01660   2.08674
   R14        2.07307    .00520    .00610    .01127    .01738   2.09045
   R15        2.07312    .00511    .00612    .01093    .01704   2.09017
   R16        2.73619    .02171    .04492    .00486    .04978   2.78597
   R17        2.28889   -.01219   -.00055   -.01496   -.01552   2.27337
   R18        2.28867   -.01234   -.00061   -.01510   -.01571   2.27296
    A1        1.89480   -.00528   -.00589   -.02708   -.03441   1.86040
    A2        1.91730    .00744   -.00623    .06515    .05828   1.97558
    A3        1.87109    .00231   -.01454    .03931    .02409   1.89518
    A4        1.99145    .01526    .01083    .06303    .07430   2.06575
    A5        1.88888   -.00436   -.01166   -.00778   -.01860   1.87028
    A6        1.92158   -.00660   -.00413   -.04215   -.04585   1.87573
    A7        2.12702    .00333    .00476    .00818    .01299   2.14000
    A8        2.07959   -.00205   -.00290   -.00858   -.01144   2.06816
    A9        2.07657   -.00129   -.00186    .00037   -.00168   2.07490
   A10        2.10302   -.00057    .00088   -.00116   -.00037   2.10266
   A11        2.11104   -.00351    .00022   -.02042   -.02013   2.09092
   A12        2.06275    .00903   -.00025    .04150    .04141   2.10417
   A13        2.10464    .00031    .00199    .00175    .00366   2.10830
   A14        2.10834   -.00398   -.00097   -.02202   -.02290   2.08543
   A15        2.09840    .00050    .00100    .00111    .00213   2.10053
   A16        2.08015   -.00081   -.00299   -.00287   -.00584   2.07431
   A17        2.09162    .00112    .00124    .00432    .00560   2.09721
   A18        2.08854   -.00054   -.00212   -.00317   -.00526   2.08328
   A19        2.10474   -.00090   -.00123   -.00791   -.00919   2.09556
   A20        2.06740    .00441    .00102    .02834    .02931   2.09671
   A21        2.10510   -.00077   -.00083   -.00766   -.00853   2.09656
   A22        2.06975    .00475    .00180    .02968    .03144   2.10119
   A23        2.11060   -.00446    .00026   -.02062   -.02045   2.09015
   A24        2.10983   -.00458   -.00001   -.02088   -.02097   2.08886
   A25        2.09443   -.00355    .00811   -.02730   -.01919   2.07524
   A26        2.09452   -.00344    .00814   -.02684   -.01870   2.07582
   A27        2.09424    .00699   -.01625    .05414    .03789   2.13213
    D1        -.98093    .00277    .01576    .11376    .12890   -.85204
    D2        1.07480    .00181   -.00436    .13913    .13534   1.21014
    D3        1.16463    .00141    .00938    .09655    .10537   1.26999
    D4       -3.06283    .00045   -.01074    .12191    .11181  -2.95102
    D5        1.34697    .00067   -.00393    .02329    .01903   1.36601
    D6        -.78069    .00051    .00655    .02053    .02744   -.75325
    D7       -1.79727    .00028   -.00451    .00917    .00430  -1.79297
    D8        2.35825    .00012    .00597    .00642    .01271   2.37096
    D9       -3.14224   -.00044   -.00070   -.01528   -.01610  -3.15834
   D10         .00200   -.00005   -.00012   -.00118   -.00130    .00070
   D11         .00149   -.00017   -.00016   -.00642   -.00666   -.00516
   D12       -3.13745    .00023    .00042    .00769    .00814  -3.12931
   D13        3.14285    .00039    .00063    .01373    .01420   3.15705
   D14        -.00132    .00002    .00007    .00004    .00006   -.00126
   D15         .00018    .00015    .00014    .00602    .00609    .00626
   D16        3.13919   -.00022   -.00042   -.00767   -.00806   3.13114
   D17        -.00014    .00008    .00015    .00280    .00300    .00287
   D18        3.14065    .00004    .00006    .00140    .00144   3.14210
   D19        3.14189    .00015    .00032    .00497    .00519   3.14708
   D20        -.00050    .00011    .00023    .00357    .00363    .00312
   D21         .00041   -.00004   -.00008   -.00089   -.00091   -.00050
   D22        3.14308    .00021    .00041    .00680    .00713   3.15021
   D23        3.14157   -.00011    .00023   -.00303   -.00310   3.13847
   D24         .00106    .00014    .00024    .00466    .00494    .00599
   D25         .00081   -.00012   -.00021   -.00395   -.00423   -.00342
   D26       -3.13997   -.00007   -.00012   -.00255   -.00267  -3.14265
   D27       -3.14107   -.00012   -.00023   -.00408   -.00437  -3.14544
   D28         .00133   -.00008   -.00013   -.00268   -.00281   -.00148
   D29        -.00177    .00010    .00020    .00320    .00338    .00161
   D30        3.13771   -.00017   -.00033   -.00556   -.00591   3.13180
   D31        3.14011    .00011    .00021    .00334    .00353   3.14364
   D32        -.00360   -.00017   -.00032   -.00543   -.00576   -.00937
   D33        3.14187   -.00001    .00027    .00058    .00066   3.14253
   D34        -.00055   -.00004   -.00021   -.00083   -.00085   -.00140
   D35         .00086    .00005    .00023    .00123    .00147    .00233
   D36        3.14162    .00001    .00014   -.00018   -.00005   3.14157
         Item               Value     Threshold  Converged?
 Maximum Force             .024115      .000450     NO 
 RMS     Force             .006938      .000300     NO 
 Maximum Displacement      .284571      .001800     NO 
 RMS     Displacement      .070511      .001200     NO 
 Predicted change in Energy=-6.482994D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.587835   -3.829198    -.437842
    2          7           -.733050   -3.805641     .559286
    3          1            .171218   -3.887660     .982031
    4          7          -1.306243   -2.658090     .986968
    5          6           -.747474   -1.393967     .530024
    6          1          -2.269249   -2.683202     .701011
    7          6            .338081    1.061086    -.249459
    8          6          -1.004396    -.869126    -.753282
    9          6            .063970    -.660110    1.414319
   10          6            .602542     .558255    1.027992
   11          6           -.468932     .347112   -1.141994
   12          1          -1.646643   -1.418573   -1.461738
   13          1            .270800   -1.046562    2.427857
   14          1           1.237465    1.132040    1.728963
   15          1           -.676427     .753405   -2.149595
   16          7            .911566    2.355924    -.659320
   17          8            .673251    2.774552   -1.761684
   18          8           1.603381    2.958357     .118624
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.007922    .000000
  3  H    1.611093   1.001569    .000000
  4  N    1.979315   1.352159   1.922175    .000000
  5  C    2.625376   2.411894   2.695702   1.455688    .000000
  6  H    2.331834   1.907843   2.735977   1.004880   2.001790
  7  C    4.980732   5.048408   5.102401   4.250273   2.795230
  8  C    3.005837   3.227938   3.674905   2.513956   1.410085
  9  C    3.728065   3.355694   3.258136   2.460088   1.406757
 10  C    4.776548   4.587709   4.467025   3.740323   2.425219
 11  C    4.236925   4.495494   4.780645   3.776878   2.429935
 12  H    2.824986   3.258417   3.920843   2.765580   2.185457
 13  H    4.085651   3.480199   3.189383   2.675864   2.181592
 14  H    5.713200   5.443507   5.185767   4.624511   3.429016
 15  H    4.892667   5.303408   5.662602   4.676857   3.434619
 16  N    6.368123   6.492661   6.498037   5.724445   4.269501
 17  O    6.852183   7.117831   7.222540   6.402116   4.964568
 18  O    7.154159   7.169711   7.047306   6.384701   4.963718
              6          7          8          9         10
  6  H     .000000
  7  C    4.660607    .000000
  8  C    2.646827   2.404537    .000000
  9  C    3.169482   2.409526   2.425611    .000000
 10  C    4.342942   1.398092   2.791523   1.386983    .000000
 11  C    3.977513   1.399159   1.384577   2.798789   2.429295
 12  H    2.581551   3.399626   1.102852   3.431205   3.894282
 13  H    3.480292   3.408039   3.431800   1.104256   2.155252
 14  H    5.282973   2.174415   3.897711   2.165155   1.106218
 15  H    4.740601   2.175869   2.165608   3.904830   3.430874
 16  N    6.112354   1.474271   3.752424   3.756975   2.484780
 17  O    6.671601   2.309790   4.136153   4.717534   3.563603
 18  O    6.867578   2.310002   4.712785   4.140280   2.754836
             11         12         13         14         15
 11  C     .000000
 12  H    2.146365    .000000
 13  H    3.902994   4.352462    .000000
 14  H    3.430786   5.000428   2.483788    .000000
 15  H    1.106068   2.476278   5.009010   4.341607    .000000
 16  N    2.484768   4.629809   4.638766   2.703330   2.703832
 17  O    2.753373   4.801476   5.684640   3.898820   2.461126
 18  O    3.564020   5.676065   4.811207   2.462218   3.899250
             16         17         18
 16  N     .000000
 17  O    1.203017    .000000
 18  O    1.202801   2.105822    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.605827    -.929509    1.167165
    2          7          -3.860931    -.090713     .669921
    3          1          -3.739784     .669590    1.310548
    4          7          -3.092869     .137012    -.419370
    5          6          -1.646561     .058449    -.274296
    6          1          -3.362860    -.533082   -1.117842
    7          6           1.137585     .003346    -.031796
    8          6           -.953123   -1.168401    -.226084
    9          6           -.913382    1.256746    -.200131
   10          6            .468135    1.229789    -.080101
   11          6            .425982   -1.198991    -.106973
   12          1          -1.502661   -2.122177    -.293924
   13          1          -1.434036    2.229479    -.245870
   14          1           1.039343    2.175531    -.025216
   15          1            .963254   -2.165161    -.071726
   16          7           2.606010    -.024185     .096441
   17          8           3.166404   -1.087989     .135573
   18          8           3.204257    1.017351     .159953
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5198196       .5636654       .5015695
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.6598770334 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    391.023216 Diff= 3.48D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.07D-01 DiagD=T ESCF=     47.616872 Diff=-3.43D+01 RMSDP= 9.55D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     25.827120 Diff=-2.18D+00 RMSDP= 4.66D-03.
 It=  4 PL= 7.06D-03 DiagD=F ESCF=     22.379945 Diff=-3.45D-01 RMSDP= 6.16D-04.
 It=  5 PL= 4.20D-03 DiagD=F ESCF=     23.369583 Diff= 9.90D-02 RMSDP= 3.28D-04.
 It=  6 PL= 2.50D-03 DiagD=F ESCF=     23.353612 Diff=-1.60D-03 RMSDP= 4.53D-04.
 It=  7 PL= 1.83D-04 DiagD=F ESCF=     23.334743 Diff=-1.89D-03 RMSDP= 2.64D-05.
 It=  8 PL= 1.10D-04 DiagD=F ESCF=     23.345620 Diff= 1.09D-03 RMSDP= 1.34D-05.
 It=  9 PL= 7.23D-05 DiagD=F ESCF=     23.345593 Diff=-2.73D-06 RMSDP= 1.68D-05.
 It= 10 PL= 1.72D-05 DiagD=F ESCF=     23.345566 Diff=-2.67D-06 RMSDP= 1.37D-06.
 It= 11 PL= 1.00D-05 DiagD=F ESCF=     23.345580 Diff= 1.44D-06 RMSDP= 7.20D-07.
 It= 12 PL= 6.05D-06 DiagD=F ESCF=     23.345580 Diff=-7.49D-09 RMSDP= 9.54D-07.
 Energy=     .085795096718 NIter=  13.
 Dipole moment= -1.372703  -.374752   .245273
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000958018    -.001013920    -.006962500
    2          7            .002236834    -.008493124    -.003893383
    3          1            .007207233    -.003099511     .005559727
    4          7           -.000665367     .014320903     .005640487
    5          6            .000654451    -.001419541    -.001895986
    6          1           -.009729666     .001387936    -.000393567
    7          6           -.000993660    -.002280564     .000809540
    8          6           -.003599606    -.007109811     .002516055
    9          6           -.001918735    -.006101309     .002947466
   10          6            .004131922     .002851575     .006580187
   11          6           -.002647057     .001905386    -.007691012
   12          1            .000371601    -.000215157     .000578926
   13          1           -.000220782     .000058457    -.000879277
   14          1           -.000397748    -.000546279    -.000183601
   15          1            .000007607    -.000445069     .000600268
   16          7            .003898886     .008588819    -.002845621
   17          8            .000895393     .000912273     .000866258
   18          8           -.000189325     .000698933    -.001353967
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .014320903 RMS      .004181266
 Internal  Forces:  Max      .016783662 RMS      .003418144

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3
 Trust test= 8.55D-01 RLast= 3.32D-01 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00431    .01458    .01917    .02058    .02080
     Eigenvalues ---     .02086    .02104    .02105    .02117    .02125
     Eigenvalues ---     .02131    .02209    .02209    .03408    .05235
     Eigenvalues ---     .12826    .15688    .15999    .16000    .16000
     Eigenvalues ---     .16007    .16103    .22000    .22627    .23263
     Eigenvalues ---     .23956    .24989    .25000    .25001    .26269
     Eigenvalues ---     .34940    .35354    .35366    .35373    .35606
     Eigenvalues ---     .35787    .35850    .41597    .41805    .42603
     Eigenvalues ---     .44342    .45301    .46074    .46369    .53070
     Eigenvalues ---     .63295    .98878   1.001641000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-2.37606500D-03.
 Quartic linear search produced a step of  -.17440.
 Iteration  1 RMS(Cart)=   .06003910 RMS(Int)=   .00544268
 Iteration  2 RMS(Cart)=   .00538905 RMS(Int)=   .00092396
 Iteration  3 RMS(Cart)=   .00105646 RMS(Int)=   .00022405
 Iteration  4 RMS(Cart)=   .00021883 RMS(Int)=   .00007012
 Iteration  5 RMS(Cart)=   .00004419 RMS(Int)=   .00005774
 Iteration  6 RMS(Cart)=   .00000926 RMS(Int)=   .00005714
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90470    .00705    .01137   -.00049    .01088   1.91558
    R2        1.89269    .00911    .01223    .00287    .01511   1.90780
    R3        2.55521    .01678    .01354    .01631    .02984   2.58505
    R4        2.75085   -.00271   -.00592    .00331   -.00262   2.74823
    R5        1.89895    .00940    .01266    .00329    .01594   1.91489
    R6        2.66468   -.00119    .00048   -.00257   -.00208   2.66260
    R7        2.65839    .00053   -.00002    .00091    .00090   2.65929
    R8        2.64201    .00830    .00591    .00906    .01495   2.65696
    R9        2.62102    .00617    .00218    .00797    .01015   2.63116
   R10        2.64403    .00838    .00539    .00979    .01517   2.65920
   R11        2.61647    .00682    .00268    .00840    .01108   2.62755
   R12        2.08409   -.00048   -.00266    .00275    .00009   2.08418
   R13        2.08674   -.00087   -.00289    .00220   -.00069   2.08605
   R14        2.09045   -.00063   -.00303    .00302   -.00001   2.09044
   R15        2.09017   -.00071   -.00297    .00276   -.00021   2.08995
   R16        2.78597    .01168   -.00868    .03324    .02456   2.81053
   R17        2.27337   -.00065    .00271   -.00385   -.00115   2.27223
   R18        2.27296   -.00063    .00274   -.00388   -.00114   2.27182
    A1        1.86040    .00026    .00600    .00624    .01194   1.87234
    A2        1.97558    .00156   -.01016    .02663    .01631   1.99189
    A3        1.89518    .00218   -.00420    .02133    .01697   1.91215
    A4        2.06575   -.00307   -.01296    .00964   -.00339   2.06236
    A5        1.87028    .00337    .00324    .01742    .02052   1.89080
    A6        1.87573   -.00054    .00800   -.01087   -.00297   1.87276
    A7        2.14000   -.00189   -.00227   -.00146   -.00377   2.13623
    A8        2.06816   -.00078    .00199   -.00424   -.00229   2.06587
    A9        2.07490    .00266    .00029    .00545    .00576   2.08065
   A10        2.10266    .00045    .00006    .00041    .00050   2.10315
   A11        2.09092   -.00093    .00351   -.00623   -.00273   2.08819
   A12        2.10417   -.00181   -.00722    .00571   -.00153   2.10263
   A13        2.10830    .00034   -.00064    .00097    .00034   2.10864
   A14        2.08543   -.00072    .00399   -.00633   -.00235   2.08309
   A15        2.10053   -.00069   -.00037   -.00190   -.00228   2.09825
   A16        2.07431    .00035    .00102    .00089    .00190   2.07621
   A17        2.09721   -.00048   -.00098   -.00003   -.00101   2.09620
   A18        2.08328    .00003    .00092   -.00043    .00048   2.08376
   A19        2.09556    .00079    .00160    .00025    .00186   2.09741
   A20        2.09671    .00014   -.00511    .00598    .00087   2.09758
   A21        2.09656    .00060    .00149   -.00032    .00117   2.09773
   A22        2.10119    .00012   -.00548    .00665    .00117   2.10236
   A23        2.09015    .00098    .00357   -.00254    .00104   2.09119
   A24        2.08886    .00083    .00366   -.00317    .00050   2.08936
   A25        2.07524    .00106    .00335    .00032    .00366   2.07890
   A26        2.07582    .00106    .00326    .00042    .00368   2.07950
   A27        2.13213   -.00212   -.00661   -.00073   -.00734   2.12478
    D1        -.85204   -.00021   -.02248    .18959    .16698   -.68505
    D2        1.21014    .00252   -.02360    .22784    .20436   1.41450
    D3        1.26999   -.00028   -.01838    .19616    .17767   1.44766
    D4       -2.95102    .00245   -.01950    .23441    .21505  -2.73597
    D5        1.36601    .00140   -.00332    .03992    .03663   1.40263
    D6        -.75325   -.00051   -.00479    .01892    .01406   -.73919
    D7       -1.79297    .00111   -.00075    .02304    .02236  -1.77060
    D8        2.37096   -.00080   -.00222    .00203   -.00021   2.37075
    D9       -3.15834   -.00036    .00281   -.01853   -.01571  -3.17404
   D10         .00070   -.00004    .00023   -.00149   -.00125   -.00055
   D11        -.00516   -.00034    .00116   -.01446   -.01329   -.01845
   D12       -3.12931   -.00002   -.00142    .00258    .00117  -3.12814
   D13        3.15705    .00036   -.00248    .01759    .01514   3.17219
   D14        -.00126    .00004   -.00001    .00128    .00125   -.00001
   D15         .00626    .00029   -.00106    .01221    .01119    .01745
   D16        3.13114   -.00003    .00141   -.00410   -.00270   3.12843
   D17         .00287    .00005   -.00052    .00288    .00235    .00522
   D18        3.14210    .00008   -.00025    .00323    .00297   3.14507
   D19        3.14708    .00001   -.00090    .00242    .00152   3.14860
   D20         .00312    .00004   -.00063    .00277    .00215    .00527
   D21        -.00050   -.00005    .00016   -.00197   -.00181   -.00231
   D22        3.15021    .00002   -.00124    .00336    .00213   3.15234
   D23        3.13847   -.00001    .00054   -.00153   -.00098   3.13748
   D24         .00599    .00006   -.00086    .00380    .00295    .00895
   D25        -.00342   -.00004    .00074   -.00307   -.00233   -.00575
   D26       -3.14265   -.00007    .00047   -.00342   -.00296  -3.14560
   D27       -3.14544    .00000    .00076   -.00169   -.00093  -3.14637
   D28        -.00148   -.00003    .00049   -.00205   -.00156   -.00304
   D29         .00161    .00004   -.00059    .00237    .00179    .00340
   D30        3.13180    .00002    .00103   -.00166   -.00062   3.13117
   D31        3.14364    .00000   -.00062    .00099    .00038   3.14402
   D32        -.00937   -.00003    .00101   -.00304   -.00203   -.01140
   D33        3.14253    .00000   -.00012    .00004   -.00008   3.14246
   D34        -.00140    .00002    .00015    .00040    .00054   -.00086
   D35         .00233   -.00002   -.00026    .00006   -.00019    .00213
   D36        3.14157    .00001    .00001    .00042    .00043   3.14200
         Item               Value     Threshold  Converged?
 Maximum Force             .016784      .000450     NO 
 RMS     Force             .003418      .000300     NO 
 Maximum Displacement      .302093      .001800     NO 
 RMS     Displacement      .060068      .001200     NO 
 Predicted change in Energy=-1.264281D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.421988   -3.806553    -.415610
    2          7           -.728468   -3.821822     .550510
    3          1            .082465   -4.017068    1.119268
    4          7          -1.312810   -2.658344     .970218
    5          6           -.742439   -1.400494     .514712
    6          1          -2.285151   -2.669086     .685173
    7          6            .341820    1.066593    -.253035
    8          6          -1.015547    -.865362    -.759763
    9          6            .081125    -.680400    1.399878
   10          6            .620893     .546517    1.023087
   11          6           -.482884     .359163   -1.147229
   12          1          -1.669118   -1.409588   -1.461939
   13          1            .294621   -1.079975    2.406523
   14          1           1.264468    1.109955    1.724555
   15          1           -.703009     .774727   -2.148225
   16          7            .919985    2.374701    -.661130
   17          8            .672311    2.808012   -1.755062
   18          8           1.623519    2.970241     .110651
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013681    .000000
  3  H    1.629306   1.009564    .000000
  4  N    2.008100   1.367951   1.953238    .000000
  5  C    2.599482   2.421633   2.809344   1.454302    .000000
  6  H    2.444776   1.941699   2.758822   1.013317   2.004580
  7  C    4.935319   5.068313   5.272010   4.255502   2.802065
  8  C    3.020159   3.246519   3.830097   2.509180   1.408986
  9  C    3.649925   3.353416   3.348447   2.457627   1.407236
 10  C    4.701772   4.596356   4.596244   3.743413   2.430632
 11  C    4.229913   4.519211   4.960648   3.778586   2.434299
 12  H    2.897513   3.279275   4.065664   2.757124   2.183110
 13  H    3.989008   3.465433   3.213806   2.671715   2.181095
 14  H    5.621075   5.447256   5.296212   4.627252   3.434203
 15  H    4.906021   5.330298   5.852758   4.677875   3.438659
 16  N    6.330013   6.525517   6.687748   5.742666   4.289331
 17  O    6.836965   7.157691   7.429093   6.422531   4.986474
 18  O    7.098309   7.201211   7.225970   6.406392   4.986417
              6          7          8          9         10
  6  H     .000000
  7  C    4.662242    .000000
  8  C    2.636883   2.414884    .000000
  9  C    3.172528   2.419104   2.429187    .000000
 10  C    4.347341   1.406004   2.801766   1.392352    .000000
 11  C    3.971921   1.407188   1.390439   2.808301   2.442069
 12  H    2.564356   3.411274   1.102900   3.432938   3.904594
 13  H    3.484758   3.418073   3.433360   1.103891   2.160051
 14  H    5.287840   2.182664   3.907963   2.170503   1.106213
 15  H    4.731930   2.183712   2.171496   3.914242   3.444127
 16  N    6.125783   1.487268   3.775450   3.779561   2.503657
 17  O    6.685801   2.323328   4.163311   4.740482   3.582613
 18  O    6.885476   2.323553   4.736469   4.167525   2.777092
             11         12         13         14         15
 11  C     .000000
 12  H    2.152829    .000000
 13  H    3.912133   4.350852    .000000
 14  H    3.444427   5.010765   2.490275    .000000
 15  H    1.105956   2.485073   5.018058   4.356807    .000000
 16  N    2.503344   4.654632   4.662226   2.722085   2.721301
 17  O    2.775032   4.832842   5.707704   3.916859   2.486027
 18  O    3.582866   5.700650   4.841616   2.488829   3.916061
             16         17         18
 16  N     .000000
 17  O    1.202410    .000000
 18  O    1.202195   2.100477    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.543206    -.809387    1.294757
    2          7          -3.877969    -.082203     .672916
    3          1          -3.925563     .772083    1.208779
    4          7          -3.095018     .113118    -.431677
    5          6          -1.651326     .043323    -.270805
    6          1          -3.353809    -.572849   -1.131167
    7          6           1.140295     .003547    -.032398
    8          6           -.955908   -1.180961    -.218248
    9          6           -.927088    1.248010    -.203574
   10          6            .460250    1.232962    -.086480
   11          6            .429387   -1.208862    -.102058
   12          1          -1.505718   -2.134894    -.282347
   13          1          -1.455875    2.215592    -.255964
   14          1           1.024629    2.183137    -.037974
   15          1            .969413   -2.173245    -.063628
   16          7           2.621768    -.017008     .097134
   17          8           3.190506   -1.075485     .141321
   18          8           3.218870    1.024747     .156217
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5087643       .5581169       .4971930
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.4676507560 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    387.467903 Diff= 3.44D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.07D-01 DiagD=T ESCF=     47.238339 Diff=-3.40D+01 RMSDP= 9.55D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     25.551655 Diff=-2.17D+00 RMSDP= 4.70D-03.
 It=  4 PL= 7.27D-03 DiagD=F ESCF=     22.083338 Diff=-3.47D-01 RMSDP= 6.55D-04.
 It=  5 PL= 4.33D-03 DiagD=F ESCF=     23.071198 Diff= 9.88D-02 RMSDP= 3.51D-04.
 It=  6 PL= 2.57D-03 DiagD=F ESCF=     23.052851 Diff=-1.83D-03 RMSDP= 4.87D-04.
 It=  7 PL= 2.29D-04 DiagD=F ESCF=     23.030946 Diff=-2.19D-03 RMSDP= 2.72D-05.
 It=  8 PL= 1.25D-04 DiagD=F ESCF=     23.043533 Diff= 1.26D-03 RMSDP= 1.36D-05.
 It=  9 PL= 7.50D-05 DiagD=F ESCF=     23.043505 Diff=-2.85D-06 RMSDP= 1.66D-05.
 It= 10 PL= 1.88D-05 DiagD=F ESCF=     23.043478 Diff=-2.66D-06 RMSDP= 1.37D-06.
 It= 11 PL= 1.08D-05 DiagD=F ESCF=     23.043492 Diff= 1.39D-06 RMSDP= 7.51D-07.
 It= 12 PL= 6.48D-06 DiagD=F ESCF=     23.043492 Diff=-7.89D-09 RMSDP= 1.05D-06.
 Energy=     .084684920962 NIter=  13.
 Dipole moment= -1.420629  -.270008   .262974
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000333570     .002367638     .000676761
    2          7           -.005499880     .001272160    -.001625915
    3          1           -.000365909     .002878515     .001903828
    4          7            .007175715     .000622915    -.000360022
    5          6            .000145483    -.002925191     .000027257
    6          1           -.000572397    -.002439683    -.001395742
    7          6           -.001297775    -.002712624     .000579805
    8          6           -.000360141     .000006539     .000698989
    9          6            .000374857     .000387984    -.000339952
   10          6            .000047298     .001389268    -.001694355
   11          6            .001664492     .002123966     .000989572
   12          1            .000611920     .000254537     .000301617
   13          1            .000046571     .000389207    -.000896863
   14          1           -.000853049    -.000671384    -.000971029
   15          1            .000314433    -.000489859     .001332420
   16          7            .000224391     .000641097    -.000234143
   17          8           -.000917532    -.001593878     .000018347
   18          8           -.000404905    -.001501207     .000989426
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .007175715 RMS      .001710706
 Internal  Forces:  Max      .008485047 RMS      .001693563

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   4 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4
 Trust test= 8.78D-01 RLast= 3.93D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00400    .01438    .01917    .02059    .02080
     Eigenvalues ---     .02086    .02104    .02104    .02116    .02124
     Eigenvalues ---     .02130    .02209    .02209    .03391    .05301
     Eigenvalues ---     .13167    .15845    .15988    .15999    .16000
     Eigenvalues ---     .16004    .16736    .22000    .22595    .23115
     Eigenvalues ---     .23707    .24963    .25000    .25000    .26431
     Eigenvalues ---     .34503    .35346    .35364    .35373    .35527
     Eigenvalues ---     .35712    .35830    .41630    .41939    .42374
     Eigenvalues ---     .44871    .45312    .45569    .46183    .60053
     Eigenvalues ---     .71099    .98878   1.002741000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-6.75164722D-04.
 Quartic linear search produced a step of  -.16434.
 Iteration  1 RMS(Cart)=   .03154636 RMS(Int)=   .00139650
 Iteration  2 RMS(Cart)=   .00135126 RMS(Int)=   .00015384
 Iteration  3 RMS(Cart)=   .00013621 RMS(Int)=   .00010355
 Iteration  4 RMS(Cart)=   .00001429 RMS(Int)=   .00010244
 Iteration  5 RMS(Cart)=   .00000153 RMS(Int)=   .00010245
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91558   -.00071   -.00179    .00638    .00459   1.92017
    R2        1.90780    .00022   -.00248    .01047    .00798   1.91578
    R3        2.58505   -.00849   -.00490   -.00159   -.00649   2.57856
    R4        2.74823   -.00448    .00043   -.01145   -.01102   2.73722
    R5        1.91489    .00097   -.00262    .01239    .00977   1.92467
    R6        2.66260   -.00164    .00034   -.00413   -.00379   2.65880
    R7        2.65929   -.00102   -.00015   -.00176   -.00190   2.65739
    R8        2.65696   -.00379   -.00246   -.00081   -.00327   2.65370
    R9        2.63116   -.00183   -.00167    .00135   -.00032   2.63085
   R10        2.65920   -.00408   -.00249   -.00131   -.00380   2.65540
   R11        2.62755   -.00140   -.00182    .00259    .00077   2.62832
   R12        2.08418   -.00068   -.00001   -.00240   -.00241   2.08177
   R13        2.08605   -.00095    .00011   -.00341   -.00329   2.08276
   R14        2.09044   -.00145    .00000   -.00440   -.00440   2.08605
   R15        2.08995   -.00145    .00003   -.00447   -.00443   2.08552
   R16        2.81053   -.00280   -.00404    .00004   -.00400   2.80653
   R17        2.27223   -.00040    .00019   -.00034   -.00015   2.27208
   R18        2.27182   -.00035    .00019   -.00028   -.00009   2.27173
    A1        1.87234    .00249   -.00196    .00406    .00150   1.87384
    A2        1.99189   -.00305   -.00268   -.01773   -.02072   1.97117
    A3        1.91215   -.00520   -.00279   -.02724   -.03036   1.88179
    A4        2.06236   -.00247    .00056   -.01630   -.01584   2.04652
    A5        1.89080   -.00154   -.00337   -.00878   -.01224   1.87856
    A6        1.87276    .00206    .00049    .00355    .00385   1.87662
    A7        2.13623   -.00069    .00062   -.00500   -.00438   2.13186
    A8        2.06587    .00060    .00038    .00122    .00160   2.06748
    A9        2.08065    .00009   -.00095    .00364    .00270   2.08335
   A10        2.10315   -.00048   -.00008   -.00111   -.00119   2.10196
   A11        2.08819   -.00040    .00045   -.00232   -.00187   2.08632
   A12        2.10263    .00166    .00025    .00312    .00337   2.10600
   A13        2.10864   -.00054   -.00006   -.00161   -.00167   2.10697
   A14        2.08309   -.00033    .00039   -.00172   -.00134   2.08175
   A15        2.09825    .00033    .00037   -.00004    .00033   2.09858
   A16        2.07621    .00021   -.00031    .00169    .00137   2.07758
   A17        2.09620    .00041    .00017    .00078    .00095   2.09715
   A18        2.08376    .00007   -.00008    .00033    .00025   2.08401
   A19        2.09741    .00011   -.00031    .00157    .00126   2.09868
   A20        2.09758    .00029   -.00014    .00075    .00061   2.09819
   A21        2.09773    .00010   -.00019    .00122    .00102   2.09876
   A22        2.10236    .00023   -.00019    .00050    .00031   2.10267
   A23        2.09119   -.00085   -.00017   -.00153   -.00170   2.08949
   A24        2.08936   -.00081   -.00008   -.00159   -.00167   2.08769
   A25        2.07890   -.00135   -.00060   -.00320   -.00380   2.07510
   A26        2.07950   -.00138   -.00060   -.00332   -.00393   2.07557
   A27        2.12478    .00273    .00121    .00652    .00773   2.13251
    D1        -.68505    .00175   -.02744    .13109    .10333   -.58172
    D2        1.41450   -.00087   -.03358    .10459    .07115   1.48565
    D3        1.44766    .00144   -.02920    .11661    .08726   1.53492
    D4       -2.73597   -.00118   -.03534    .09011    .05508  -2.68089
    D5        1.40263   -.00067   -.00602    .01897    .01293   1.41557
    D6        -.73919    .00143   -.00231    .03940    .03711   -.70208
    D7       -1.77060   -.00067   -.00368    .01411    .01042  -1.76018
    D8        2.37075    .00143    .00003    .03455    .03460   2.40535
    D9       -3.17404   -.00005    .00258   -.00767   -.00508  -3.17913
   D10        -.00055   -.00006    .00021   -.00273   -.00253   -.00307
   D11        -.01845   -.00013    .00218   -.01014   -.00795   -.02641
   D12       -3.12814   -.00014   -.00019   -.00520   -.00539  -3.13354
   D13        3.17219    .00007   -.00249    .00745    .00497   3.17716
   D14        -.00001    .00006   -.00021    .00259    .00239    .00238
   D15         .01745    .00011   -.00184    .00794    .00611    .02356
   D16        3.12843    .00010    .00044    .00309    .00353   3.13197
   D17         .00522   -.00002   -.00039   -.00015   -.00054    .00468
   D18        3.14507   -.00001   -.00049    .00095    .00046   3.14553
   D19        3.14860   -.00002   -.00025   -.00065   -.00090   3.14770
   D20         .00527    .00000   -.00035    .00045    .00010    .00537
   D21        -.00231   -.00001    .00030   -.00117   -.00087   -.00318
   D22        3.15234   -.00005   -.00035   -.00166   -.00201   3.15033
   D23        3.13748   -.00001    .00016   -.00067   -.00051   3.13698
   D24         .00895   -.00005   -.00049   -.00116   -.00165    .00730
   D25        -.00575    .00002    .00038    .00003    .00041   -.00534
   D26       -3.14560    .00000    .00049   -.00107   -.00059  -3.14619
   D27       -3.14637    .00004    .00015    .00140    .00155  -3.14482
   D28        -.00304    .00002    .00026    .00030    .00055   -.00249
   D29         .00340    .00002   -.00029    .00142    .00113    .00453
   D30        3.13117    .00010    .00010    .00385    .00395   3.13512
   D31        3.14402    .00000   -.00006    .00005   -.00001   3.14400
   D32        -.01140    .00008    .00033    .00248    .00281   -.00858
   D33        3.14246   -.00002    .00001   -.00066   -.00065   3.14181
   D34        -.00086    .00000   -.00009    .00043    .00034   -.00052
   D35         .00213    .00001    .00003    .00003    .00007    .00220
   D36        3.14200    .00003   -.00007    .00113    .00106   3.14306
         Item               Value     Threshold  Converged?
 Maximum Force             .008485      .000450     NO 
 RMS     Force             .001694      .000300     NO 
 Maximum Displacement      .159803      .001800     NO 
 RMS     Displacement      .031541      .001200     NO 
 Predicted change in Energy=-3.764901D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.336144   -3.734201    -.390935
    2          7           -.725508   -3.812149     .544375
    3          1            .041212   -4.017177    1.175146
    4          7          -1.320229   -2.660380     .970564
    5          6           -.744841   -1.410209     .518819
    6          1          -2.290256   -2.681131     .660829
    7          6            .340087    1.051438    -.246253
    8          6          -1.024906    -.872751    -.750941
    9          6            .087370    -.698163    1.400802
   10          6            .627998     .528422    1.024791
   11          6           -.491265     .352102   -1.137493
   12          1          -1.681129   -1.414739   -1.450367
   13          1            .308032   -1.102696    2.401998
   14          1           1.277326    1.086416    1.721630
   15          1           -.715453     .770961   -2.133613
   16          7            .918730    2.357210    -.653452
   17          8            .662280    2.791234   -1.744991
   18          8           1.629511    2.944116     .118229
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.016112    .000000
  3  H    1.635568   1.013789    .000000
  4  N    1.993788   1.364515   1.932944    .000000
  5  C    2.528957   2.402154   2.800880   1.448473    .000000
  6  H    2.456363   1.934218   2.735925   1.018489   2.005921
  7  C    4.835345   5.041335   5.272624   4.244394   2.796803
  8  C    2.965113   3.226072   3.838468   2.499283   1.406979
  9  C    3.550663   3.330337   3.326996   2.452903   1.406228
 10  C    4.593888   4.572017   4.585783   3.737244   2.428782
 11  C    4.156836   4.497170   4.972166   3.769103   2.431751
 12  H    2.882930   3.261867   4.078292   2.746411   2.180447
 13  H    3.891049   3.443851   3.173415   2.669573   2.179327
 14  H    5.504958   5.421551   5.279516   4.620592   3.430604
 15  H    4.845337   5.308165   5.869131   4.666452   3.434205
 16  N    6.224863   6.496099   6.689292   5.729448   4.281954
 17  O    6.738814   7.125434   7.434204   6.405051   4.975635
 18  O    6.980184   7.167623   7.217989   6.390447   4.975757
              6          7          8          9         10
  6  H     .000000
  7  C    4.655488    .000000
  8  C    2.620009   2.412554    .000000
  9  C    3.183211   2.416146   2.428505    .000000
 10  C    4.353150   1.404276   2.801536   1.392184    .000000
 11  C    3.958641   1.405178   1.390849   2.807280   2.441170
 12  H    2.536125   3.408406   1.101624   3.430777   3.903120
 13  H    3.503460   3.413876   3.430835   1.102149   2.158616
 14  H    5.295975   2.179955   3.905408   2.168790   1.103888
 15  H    4.712309   2.180586   2.170099   3.910875   3.440814
 16  N    6.116356   1.485153   3.770925   3.774444   2.499097
 17  O    6.667250   2.318817   4.154457   4.733120   3.576756
 18  O    6.877674   2.318985   4.729678   4.158051   2.767753
             11         12         13         14         15
 11  C     .000000
 12  H    2.152997    .000000
 13  H    3.909388   4.346820    .000000
 14  H    3.441179   5.006974   2.488904    .000000
 15  H    1.103611   2.485285   5.012971   4.351272    .000000
 16  N    2.498567   4.649940   4.656144   2.717448   2.716177
 17  O    2.765697   4.823751   5.699622   3.911795   2.476020
 18  O    3.576739   5.693895   4.831003   2.479108   3.910530
             16         17         18
 16  N     .000000
 17  O    1.202331    .000000
 18  O    1.202147   2.104874    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.441851    -.733268    1.339415
    2          7          -3.854532    -.081322     .678246
    3          1          -3.938844     .813149    1.147909
    4          7          -3.088481     .102630    -.435858
    5          6          -1.650893     .039297    -.270317
    6          1          -3.351042    -.612101   -1.112276
    7          6           1.135618     .003681    -.033262
    8          6           -.956893   -1.183334    -.214393
    9          6           -.930152    1.245006    -.204932
   10          6            .457121    1.231910    -.088836
   11          6            .428944   -1.209075    -.099277
   12          1          -1.506435   -2.136359    -.272040
   13          1          -1.459756    2.210184    -.256720
   14          1           1.019707    2.180534    -.042185
   15          1            .969385   -2.170418    -.058041
   16          7           2.615049    -.015009     .095637
   17          8           3.180858   -1.074888     .141651
   18          8           3.206907    1.029797     .152582
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5074463       .5621379       .5003938
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.0831617693 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    383.650332 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.07D-01 DiagD=T ESCF=     46.219114 Diff=-3.37D+01 RMSDP= 9.33D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     25.183951 Diff=-2.10D+00 RMSDP= 4.40D-03.
 It=  4 PL= 6.06D-03 DiagD=F ESCF=     22.056481 Diff=-3.13D-01 RMSDP= 5.32D-04.
 It=  5 PL= 3.55D-03 DiagD=F ESCF=     22.968639 Diff= 9.12D-02 RMSDP= 2.75D-04.
 It=  6 PL= 2.08D-03 DiagD=F ESCF=     22.957351 Diff=-1.13D-03 RMSDP= 3.62D-04.
 It=  7 PL= 1.92D-04 DiagD=F ESCF=     22.945056 Diff=-1.23D-03 RMSDP= 2.23D-05.
 It=  8 PL= 1.16D-04 DiagD=F ESCF=     22.951799 Diff= 6.74D-04 RMSDP= 1.14D-05.
 It=  9 PL= 7.70D-05 DiagD=F ESCF=     22.951779 Diff=-1.97D-06 RMSDP= 1.44D-05.
 It= 10 PL= 1.60D-05 DiagD=F ESCF=     22.951759 Diff=-1.97D-06 RMSDP= 1.17D-06.
 It= 11 PL= 9.23D-06 DiagD=F ESCF=     22.951770 Diff= 1.03D-06 RMSDP= 6.33D-07.
 It= 12 PL= 5.51D-06 DiagD=F ESCF=     22.951770 Diff=-5.66D-09 RMSDP= 8.49D-07.
 Energy=     .084347841093 NIter=  13.
 Dipole moment= -1.388818  -.218646   .259097
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000248440    -.000765795     .001662315
    2          7            .002302841    -.002630519    -.001111008
    3          1           -.000974183    -.000152233    -.001018743
    4          7           -.003474042     .001615100    -.000015649
    5          6           -.000134556     .001180823     .001008295
    6          1            .001763770    -.000936287     .000507139
    7          6           -.001060400    -.002108063     .000365228
    8          6            .000081542     .001873491    -.001166645
    9          6            .001264337     .001547602    -.000139921
   10          6           -.000422494    -.000476926    -.000659910
   11          6            .000553213    -.000011043     .000945677
   12          1           -.000081619    -.000005825    -.000371585
   13          1            .000182148     .000027368     .000230050
   14          1            .000062402     .000105486     .000099544
   15          1           -.000094728     .000058580    -.000164145
   16          7            .000427000     .000966823    -.000308720
   17          8            .000339514    -.000077362     .000877360
   18          8           -.000486307    -.000211222    -.000739281
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .003474042 RMS      .001054897
 Internal  Forces:  Max      .003612094 RMS      .000815069

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   5 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4  5
 Trust test= 8.95D-01 RLast= 1.79D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00344    .01339    .01926    .02059    .02080
     Eigenvalues ---     .02086    .02104    .02105    .02112    .02125
     Eigenvalues ---     .02129    .02209    .02209    .03618    .05698
     Eigenvalues ---     .12777    .15842    .15953    .15999    .16000
     Eigenvalues ---     .16025    .16921    .22001    .22683    .23483
     Eigenvalues ---     .24838    .24934    .25000    .25010    .26620
     Eigenvalues ---     .35155    .35343    .35363    .35373    .35647
     Eigenvalues ---     .35826    .38010    .41643    .41874    .44210
     Eigenvalues ---     .45291    .45344    .46178    .53238    .60798
     Eigenvalues ---     .72531    .98878   1.003001000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.73438659D-04.
 Quartic linear search produced a step of  -.13081.
 Iteration  1 RMS(Cart)=   .02685563 RMS(Int)=   .00064217
 Iteration  2 RMS(Cart)=   .00065099 RMS(Int)=   .00003463
 Iteration  3 RMS(Cart)=   .00003834 RMS(Int)=   .00001700
 Iteration  4 RMS(Cart)=   .00000238 RMS(Int)=   .00001681
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92017   -.00168   -.00060   -.00287   -.00347   1.91670
    R2        1.91578   -.00134   -.00104   -.00047   -.00152   1.91427
    R3        2.57856    .00361    .00085    .00576    .00661   2.58517
    R4        2.73722    .00273    .00144    .00155    .00299   2.74021
    R5        1.92467   -.00181   -.00128   -.00082   -.00210   1.92257
    R6        2.65880    .00167    .00050    .00193    .00243   2.66123
    R7        2.65739    .00116    .00025    .00185    .00210   2.65948
    R8        2.65370   -.00091    .00043   -.00255   -.00212   2.65157
    R9        2.63085   -.00102    .00004   -.00171   -.00167   2.62917
   R10        2.65540   -.00126    .00050   -.00342   -.00292   2.65248
   R11        2.62832   -.00091   -.00010   -.00102   -.00112   2.62720
   R12        2.08177    .00029    .00032    .00001    .00033   2.08209
   R13        2.08276    .00024    .00043   -.00050   -.00007   2.08269
   R14        2.08605    .00015    .00057   -.00109   -.00052   2.08553
   R15        2.08552    .00019    .00058   -.00103   -.00045   2.08507
   R16        2.80653    .00075    .00052    .00295    .00347   2.81000
   R17        2.27208   -.00090    .00002   -.00108   -.00106   2.27102
   R18        2.27173   -.00087    .00001   -.00103   -.00102   2.27071
    A1        1.87384   -.00056   -.00020    .00021    .00011   1.87394
    A2        1.97117    .00114    .00271   -.00003    .00273   1.97390
    A3        1.88179    .00057    .00397   -.00748   -.00346   1.87833
    A4        2.04652    .00271    .00207    .00583    .00790   2.05442
    A5        1.87856   -.00122    .00160   -.00710   -.00552   1.87303
    A6        1.87662   -.00002   -.00050    .00699    .00650   1.88312
    A7        2.13186    .00039    .00057   -.00073   -.00016   2.13170
    A8        2.06748    .00044   -.00021    .00157    .00136   2.06884
    A9        2.08335   -.00083   -.00035   -.00079   -.00114   2.08221
   A10        2.10196   -.00004    .00016   -.00023   -.00008   2.10189
   A11        2.08632    .00017    .00024   -.00089   -.00064   2.08568
   A12        2.10600    .00066   -.00044    .00316    .00272   2.10872
   A13        2.10697   -.00002    .00022   -.00022    .00000   2.10697
   A14        2.08175    .00006    .00017   -.00104   -.00086   2.08089
   A15        2.09858    .00026   -.00004    .00123    .00118   2.09976
   A16        2.07758   -.00024   -.00018   -.00099   -.00117   2.07641
   A17        2.09715    .00020   -.00012    .00129    .00116   2.09831
   A18        2.08401   -.00016   -.00003   -.00104   -.00108   2.08294
   A19        2.09868   -.00010   -.00017    .00035    .00019   2.09886
   A20        2.09819   -.00007   -.00008    .00053    .00045   2.09864
   A21        2.09876    .00001   -.00013    .00073    .00059   2.09935
   A22        2.10267   -.00007   -.00004    .00031    .00027   2.10294
   A23        2.08949   -.00038    .00022   -.00175   -.00153   2.08796
   A24        2.08769   -.00028    .00022   -.00141   -.00119   2.08650
   A25        2.07510    .00023    .00050   -.00043    .00006   2.07516
   A26        2.07557    .00020    .00051   -.00058   -.00007   2.07551
   A27        2.13251   -.00044   -.00101    .00101    .00000   2.13252
    D1        -.58172   -.00048   -.01352    .06103    .04757   -.53415
    D2        1.48565   -.00011   -.00931    .05637    .04705   1.53270
    D3        1.53492    .00037   -.01142    .06857    .05717   1.59209
    D4       -2.68089    .00073   -.00721    .06391    .05664  -2.62425
    D5        1.41557    .00049   -.00169    .03464    .03297   1.44853
    D6        -.70208    .00028   -.00485    .03445    .02957   -.67252
    D7       -1.76018    .00055   -.00136    .03636    .03502  -1.72516
    D8        2.40535    .00033   -.00453    .03617    .03162   2.43697
    D9       -3.17913    .00004    .00067   -.00109   -.00043  -3.17955
   D10        -.00307   -.00004    .00033   -.00288   -.00254   -.00562
   D11        -.02641    .00002    .00104   -.00323   -.00219   -.02859
   D12       -3.13354   -.00006    .00071   -.00501   -.00430  -3.13784
   D13        3.17716   -.00005   -.00065    .00060   -.00005   3.17711
   D14         .00238    .00003   -.00031    .00227    .00196    .00434
   D15         .02356   -.00003   -.00080    .00195    .00115    .02471
   D16        3.13197    .00005   -.00046    .00362    .00316   3.13512
   D17         .00468   -.00004    .00007   -.00179   -.00172    .00296
   D18        3.14553   -.00005   -.00006   -.00160   -.00166   3.14387
   D19        3.14770    .00000    .00012   -.00045   -.00034   3.14737
   D20         .00537   -.00001   -.00001   -.00027   -.00029    .00509
   D21        -.00318    .00001    .00011    .00003    .00015   -.00304
   D22        3.15033   -.00001    .00026   -.00132   -.00106   3.14927
   D23        3.13698   -.00003    .00007   -.00130   -.00123   3.13574
   D24         .00730   -.00005    .00022   -.00265   -.00244    .00486
   D25        -.00534    .00003   -.00005    .00120    .00114   -.00419
   D26       -3.14619    .00003    .00008    .00102    .00109  -3.14510
   D27       -3.14482    .00001   -.00020    .00092    .00072  -3.14410
   D28        -.00249    .00001   -.00007    .00074    .00066   -.00182
   D29         .00453    .00001   -.00015    .00115    .00100    .00553
   D30        3.13512    .00004   -.00052    .00327    .00275   3.13787
   D31        3.14400    .00003    .00000    .00143    .00143   3.14543
   D32        -.00858    .00006   -.00037    .00355    .00318   -.00541
   D33        3.14181    .00002    .00008    .00073    .00082   3.14262
   D34        -.00052    .00002   -.00004    .00091    .00087    .00035
   D35         .00220   -.00001   -.00001   -.00027   -.00028    .00192
   D36        3.14306   -.00001   -.00014   -.00008   -.00022   3.14284
         Item               Value     Threshold  Converged?
 Maximum Force             .003612      .000450     NO 
 RMS     Force             .000815      .000300     NO 
 Maximum Displacement      .118917      .001800     NO 
 RMS     Displacement      .026858      .001200     NO 
 Predicted change in Energy=-9.320096D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.270910   -3.737288    -.349504
    2          7           -.719441   -3.815437     .556845
    3          1            .002044   -4.034081    1.233450
    4          7          -1.325293   -2.656182     .957514
    5          6           -.747331   -1.403803     .510114
    6          1          -2.288639   -2.689813     .632101
    7          6            .340553    1.057067    -.246794
    8          6          -1.033268    -.856641    -.755612
    9          6            .095593    -.699970    1.390281
   10          6            .637445     .526096    1.017627
   11          6           -.498136     .368478   -1.137089
   12          1          -1.693919   -1.391850   -1.456359
   13          1            .324617   -1.111157    2.386836
   14          1           1.293656    1.078032    1.712407
   15          1           -.727599     .795352   -2.128331
   16          7            .920432    2.365861    -.649208
   17          8            .656556    2.808833   -1.734750
   18          8           1.637959    2.944999     .121259
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014276    .000000
  3  H    1.633504   1.012986    .000000
  4  N    1.997200   1.368015   1.933021    .000000
  5  C    2.532010   2.412248   2.828983   1.450056    .000000
  6  H    2.476284   1.932635   2.723217   1.017379   2.011053
  7  C    4.834282   5.050814   5.312768   4.244245   2.795046
  8  C    3.007365   3.252000   3.889006   2.501685   1.408264
  9  C    3.519443   3.326415   3.339109   2.456211   1.407337
 10  C    4.568436   4.571911   4.609288   3.739365   2.428926
 11  C    4.186794   4.519241   5.025153   3.770957   2.432356
 12  H    2.958236   3.297935   4.134338   2.749764   2.182473
 13  H    3.839112   3.428128   3.158772   2.674373   2.181009
 14  H    5.466869   5.416080   5.294466   4.623107   3.430837
 15  H    4.890564   5.335692   5.929365   4.668272   3.434830
 16  N    6.225556   6.507856   6.734025   5.731121   4.282035
 17  O    6.755058   7.143230   7.487595   6.406435   4.975602
 18  O    6.965512   7.172905   7.254016   6.391667   4.975228
              6          7          8          9         10
  6  H     .000000
  7  C    4.660924    .000000
  8  C    2.619584   2.410095    .000000
  9  C    3.196698   2.413959   2.429759    .000000
 10  C    4.364937   1.403152   2.801360   1.391299    .000000
 11  C    3.960944   1.403631   1.390255   2.807436   2.440735
 12  H    2.529835   3.405777   1.101796   3.432843   3.903125
 13  H    3.521415   3.411371   3.432726   1.102111   2.157126
 14  H    5.310043   2.178833   3.904952   2.168043   1.103615
 15  H    4.712027   2.179363   2.169532   3.910788   3.439897
 16  N    6.123702   1.486989   3.769984   3.773485   2.498630
 17  O    6.671677   2.320034   4.153302   4.732040   3.575868
 18  O    6.886961   2.320132   4.728300   4.156333   2.766874
             11         12         13         14         15
 11  C     .000000
 12  H    2.151879    .000000
 13  H    3.909513   4.350107    .000000
 14  H    3.440002   5.006695   2.487256    .000000
 15  H    1.103374   2.483782   5.012850   4.349327    .000000
 16  N    2.497979   4.648302   4.654268   2.715699   2.714831
 17  O    2.765113   4.821615   5.697717   3.909534   2.474853
 18  O    3.575584   5.691972   4.828054   2.477066   3.908644
             16         17         18
 16  N     .000000
 17  O    1.201772    .000000
 18  O    1.201610   2.103916    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.439923    -.647785    1.386320
    2          7          -3.864717    -.058834     .678194
    3          1          -3.987258     .861271    1.083818
    4          7          -3.088465     .081371    -.439500
    5          6          -1.649170     .025874    -.272132
    6          1          -3.356330    -.654871   -1.088543
    7          6           1.135480     .002731    -.032410
    8          6           -.948984   -1.194286    -.207669
    9          6           -.932307    1.235413    -.211150
   10          6            .454001    1.227749    -.093659
   11          6            .436305   -1.212921    -.091759
   12          1          -1.493250   -2.150973    -.257473
   13          1          -1.464325    2.199028    -.266389
   14          1           1.013555    2.178065    -.051653
   15          1            .981362   -2.171138    -.045200
   16          7           2.616861    -.008851     .096097
   17          8           3.187200   -1.065472     .146323
   18          8           3.203858    1.038378     .147209
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5108351       .5610393       .4995624
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.9444372843 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    383.938856 Diff= 3.41D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.06D-01 DiagD=T ESCF=     46.200341 Diff=-3.38D+01 RMSDP= 9.33D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     25.158978 Diff=-2.10D+00 RMSDP= 4.41D-03.
 It=  4 PL= 6.11D-03 DiagD=F ESCF=     22.018876 Diff=-3.14D-01 RMSDP= 5.42D-04.
 It=  5 PL= 3.57D-03 DiagD=F ESCF=     22.935978 Diff= 9.17D-02 RMSDP= 2.83D-04.
 It=  6 PL= 2.08D-03 DiagD=F ESCF=     22.924124 Diff=-1.19D-03 RMSDP= 3.75D-04.
 It=  7 PL= 1.98D-04 DiagD=F ESCF=     22.910975 Diff=-1.31D-03 RMSDP= 2.24D-05.
 It=  8 PL= 1.08D-04 DiagD=F ESCF=     22.918191 Diff= 7.22D-04 RMSDP= 1.15D-05.
 It=  9 PL= 7.24D-05 DiagD=F ESCF=     22.918171 Diff=-1.99D-06 RMSDP= 1.44D-05.
 It= 10 PL= 1.63D-05 DiagD=F ESCF=     22.918152 Diff=-1.97D-06 RMSDP= 1.21D-06.
 It= 11 PL= 9.44D-06 DiagD=F ESCF=     22.918162 Diff= 1.02D-06 RMSDP= 6.58D-07.
 It= 12 PL= 5.66D-06 DiagD=F ESCF=     22.918162 Diff=-6.12D-09 RMSDP= 9.04D-07.
 Energy=     .084224332191 NIter=  13.
 Dipole moment= -1.406198  -.189356   .273548
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000219413    -.000162862     .000788625
    2          7            .000648596     .000886405     .000704367
    3          1           -.000319787    -.000157810    -.000733519
    4          7           -.001190000     .000831726    -.001060959
    5          6           -.000236758    -.001451274     .000428621
    6          1            .001441693    -.000139216    -.000082117
    7          6            .000264901     .000604313    -.000274781
    8          6           -.000290761     .000311236     .000196562
    9          6            .000269582    -.000119455    -.000371713
   10          6           -.000260385    -.000356692    -.000011777
   11          6           -.000065544    -.000280005     .000357276
   12          1           -.000106691    -.000066845    -.000067464
   13          1           -.000003605    -.000105018     .000178141
   14          1            .000237565     .000175208     .000263746
   15          1           -.000126363     .000094358    -.000386516
   16          7           -.000252612    -.000371488     .000175676
   17          8            .000003545     .000136123    -.000222926
   18          8            .000206038     .000171297     .000118760
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001451274 RMS      .000488590
 Internal  Forces:  Max      .001349001 RMS      .000311084

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   6 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  4  5  6
 Trust test= 1.33D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00199    .00995    .01947    .02059    .02080
     Eigenvalues ---     .02087    .02104    .02104    .02118    .02127
     Eigenvalues ---     .02136    .02209    .02213    .03592    .05721
     Eigenvalues ---     .13210    .15938    .15997    .15999    .16004
     Eigenvalues ---     .16209    .17940    .22003    .22872    .23638
     Eigenvalues ---     .24637    .24947    .25000    .25003    .26615
     Eigenvalues ---     .35339    .35352    .35373    .35464    .35596
     Eigenvalues ---     .35900    .36660    .41531    .41705    .44518
     Eigenvalues ---     .45300    .45664    .46188    .58364    .68732
     Eigenvalues ---     .74395    .98877   1.033241000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.95686114D-04.
 Quartic linear search produced a step of   .49765.
 Iteration  1 RMS(Cart)=   .06452686 RMS(Int)=   .00312801
 Iteration  2 RMS(Cart)=   .00337219 RMS(Int)=   .00028208
 Iteration  3 RMS(Cart)=   .00040246 RMS(Int)=   .00005377
 Iteration  4 RMS(Cart)=   .00005157 RMS(Int)=   .00000960
 Iteration  5 RMS(Cart)=   .00000705 RMS(Int)=   .00000770
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91670   -.00081   -.00173   -.00403   -.00575   1.91095
    R2        1.91427   -.00068   -.00076   -.00103   -.00178   1.91249
    R3        2.58517   -.00065    .00329    .00110    .00439   2.58956
    R4        2.74021   -.00135    .00149   -.00612   -.00463   2.73558
    R5        1.92257   -.00133   -.00104   -.00369   -.00473   1.91783
    R6        2.66123    .00006    .00121    .00038    .00159   2.66282
    R7        2.65948   -.00006    .00104    .00056    .00160   2.66108
    R8        2.65157    .00034   -.00106   -.00037   -.00143   2.65014
    R9        2.62917    .00007   -.00083   -.00033   -.00116   2.62801
   R10        2.65248    .00031   -.00145   -.00109   -.00255   2.64993
   R11        2.62720    .00008   -.00056    .00041   -.00014   2.62706
   R12        2.08209    .00014    .00016    .00022    .00038   2.08247
   R13        2.08269    .00020   -.00004   -.00006   -.00010   2.08259
   R14        2.08553    .00039   -.00026    .00025   -.00001   2.08552
   R15        2.08507    .00041   -.00022    .00033    .00011   2.08518
   R16        2.81000   -.00009    .00173    .00253    .00426   2.81426
   R17        2.27102    .00025   -.00053   -.00051   -.00104   2.26998
   R18        2.27071    .00028   -.00051   -.00042   -.00093   2.26979
    A1        1.87394   -.00033    .00005   -.00090   -.00085   1.87309
    A2        1.97390    .00011    .00136   -.00101    .00034   1.97424
    A3        1.87833    .00065   -.00172   -.00232   -.00404   1.87428
    A4        2.05442    .00018    .00393    .00188    .00580   2.06023
    A5        1.87303    .00000   -.00275   -.00520   -.00798   1.86505
    A6        1.88312   -.00012    .00324    .00353    .00678   1.88990
    A7        2.13170    .00005   -.00008   -.00119   -.00127   2.13043
    A8        2.06884   -.00002    .00068    .00103    .00170   2.07054
    A9        2.08221   -.00004   -.00057   -.00004   -.00061   2.08160
   A10        2.10189    .00009   -.00004    .00012    .00008   2.10197
   A11        2.08568    .00007   -.00032   -.00073   -.00104   2.08463
   A12        2.10872   -.00026    .00135    .00139    .00274   2.11146
   A13        2.10697    .00006    .00000   -.00016   -.00016   2.10681
   A14        2.08089    .00008   -.00043   -.00058   -.00101   2.07988
   A15        2.09976   -.00004    .00059    .00036    .00095   2.10071
   A16        2.07641   -.00001   -.00058   -.00020   -.00078   2.07563
   A17        2.09831   -.00010    .00058    .00019    .00077   2.09908
   A18        2.08294    .00001   -.00054   -.00031   -.00085   2.08209
   A19        2.09886   -.00001    .00009    .00055    .00064   2.09951
   A20        2.09864   -.00006    .00022    .00017    .00039   2.09903
   A21        2.09935    .00004    .00030    .00116    .00146   2.10081
   A22        2.10294   -.00012    .00013   -.00058   -.00045   2.10250
   A23        2.08796    .00008   -.00076   -.00110   -.00186   2.08610
   A24        2.08650    .00018   -.00059   -.00028   -.00088   2.08562
   A25        2.07516    .00005    .00003   -.00073   -.00070   2.07446
   A26        2.07551    .00006   -.00003   -.00080   -.00084   2.07467
   A27        2.13252   -.00011    .00000    .00153    .00153   2.13405
    D1        -.53415   -.00001    .02367    .06398    .08767   -.44648
    D2        1.53270    .00007    .02341    .06074    .08417   1.61687
    D3        1.59209   -.00005    .02845    .06574    .09417   1.68626
    D4       -2.62425    .00003    .02819    .06250    .09067  -2.53358
    D5        1.44853    .00058    .01641    .08451    .10094   1.54947
    D6        -.67252    .00055    .01471    .08723    .10192   -.57060
    D7       -1.72516    .00049    .01743    .07742    .09487  -1.63029
    D8        2.43697    .00047    .01574    .08014    .09586   2.53283
    D9       -3.17955   -.00008   -.00021   -.00898   -.00918  -3.18874
   D10        -.00562    .00000   -.00127   -.00186   -.00312   -.00874
   D11        -.02859   -.00005   -.00109   -.00820   -.00928   -.03787
   D12       -3.13784    .00004   -.00214   -.00108   -.00322  -3.14106
   D13        3.17711    .00007   -.00003    .00773    .00770   3.18481
   D14         .00434   -.00001    .00097    .00083    .00180    .00614
   D15         .02471    .00005    .00057    .00709    .00766    .03237
   D16        3.13512   -.00003    .00157    .00019    .00176   3.13688
   D17         .00296    .00000   -.00085   -.00096   -.00182    .00114
   D18        3.14387   -.00001   -.00083   -.00137   -.00220   3.14166
   D19        3.14737    .00001   -.00017    .00041    .00024   3.14760
   D20         .00509    .00000   -.00014    .00000   -.00015    .00494
   D21        -.00304    .00001    .00007    .00056    .00063   -.00240
   D22        3.14927    .00003   -.00053    .00119    .00066   3.14993
   D23        3.13574    .00000   -.00061   -.00081   -.00142   3.13432
   D24         .00486    .00002   -.00121   -.00018   -.00139    .00348
   D25        -.00419   -.00001    .00057   -.00005    .00052   -.00367
   D26       -3.14510    .00000    .00054    .00036    .00090  -3.14419
   D27       -3.14410   -.00001    .00036    .00000    .00036  -3.14374
   D28        -.00182    .00000    .00033    .00041    .00074   -.00108
   D29         .00553    .00001    .00050    .00147    .00197    .00749
   D30        3.13787   -.00003    .00137    .00070    .00207   3.13995
   D31        3.14543    .00001    .00071    .00142    .00213   3.14756
   D32        -.00541   -.00003    .00158    .00065    .00223   -.00317
   D33        3.14262   -.00002    .00041   -.00097   -.00056   3.14206
   D34         .00035   -.00003    .00043   -.00138   -.00094   -.00059
   D35         .00192    .00004   -.00014    .00276    .00262    .00454
   D36        3.14284    .00003   -.00011    .00235    .00224   3.14508
         Item               Value     Threshold  Converged?
 Maximum Force             .001349      .000450     NO 
 RMS     Force             .000311      .000300     NO 
 Maximum Displacement      .266227      .001800     NO 
 RMS     Displacement      .064426      .001200     NO 
 Predicted change in Energy=-1.068926D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.128709   -3.737414    -.235851
    2          7           -.700175   -3.819305     .594394
    3          1           -.083631   -4.050477    1.362942
    4          7          -1.343609   -2.654521     .921652
    5          6           -.755821   -1.406165     .483846
    6          1          -2.280499   -2.717610     .536649
    7          6            .337461    1.057280    -.250140
    8          6          -1.059329    -.834818    -.767959
    9          6            .110428    -.724269    1.359978
   10          6            .655309     .503033     .998258
   11          6           -.521905     .393000   -1.137057
   12          1          -1.735436   -1.352605   -1.467369
   13          1            .355523   -1.153849    2.344827
   14          1           1.328459    1.038294    1.689866
   15          1           -.766782     .839305   -2.116040
   16          7            .919977    2.371419    -.639445
   17          8            .639281    2.835310   -1.711337
   18          8           1.657538    2.928836     .127350
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.011230    .000000
  3  H    1.629779   1.012044    .000000
  4  N    1.997111   1.370338   1.931573    .000000
  5  C    2.519117   2.416312   2.866537   1.447605    .000000
  6  H    2.503389   1.927301   2.699171   1.014875   2.011795
  7  C    4.817323   5.056779   5.372945   4.239877   2.793307
  8  C    3.094230   3.300328   3.979095   2.499384   1.409103
  9  C    3.418026   3.289749   3.331866   2.456060   1.408182
 10  C    4.485431   4.547862   4.627470   3.737872   2.429186
 11  C    4.245832   4.557765   5.117282   3.768404   2.432908
 12  H    3.128182   3.377462   4.244719   2.748806   2.183977
 13  H    3.683637   3.359043   3.089888   2.676657   2.182200
 14  H    5.351552   5.376959   5.291169   4.622443   3.431339
 15  H    4.988848   5.390134   6.039866   4.665525   3.435355
 16  N    6.211317   6.517079   6.801289   5.728954   4.282549
 17  O    6.779938   7.168992   7.575478   6.403338   4.975465
 18  O    6.910968   7.163404   7.298573   6.388402   4.974297
              6          7          8          9         10
  6  H     .000000
  7  C    4.660746    .000000
  8  C    2.595798   2.408151    .000000
  9  C    3.219909   2.412041   2.430776    .000000
 10  C    4.382304   1.402396   2.801669   1.390685    .000000
 11  C    3.945864   1.402284   1.390178   2.807725   2.440801
 12  H    2.485241   3.403835   1.101997   3.434518   3.903635
 13  H    3.558577   3.409292   3.434098   1.102061   2.156010
 14  H    5.334913   2.178545   3.905250   2.167729   1.103611
 15  H    4.688257   2.179094   2.169238   3.911133   3.440097
 16  N    6.125721   1.489243   3.770162   3.773108   2.498597
 17  O    6.664344   2.321117   4.152719   4.731095   3.575147
 18  O    6.896232   2.321169   4.727371   4.154286   2.765405
             11         12         13         14         15
 11  C     .000000
 12  H    2.151488    .000000
 13  H    3.909749   4.352522    .000000
 14  H    3.439730   5.007192   2.486176    .000000
 15  H    1.103431   2.482646   5.013139   4.349086    .000000
 16  N    2.498155   4.648120   4.653171   2.714732   2.715301
 17  O    2.764603   4.820522   5.696172   3.907993   2.474840
 18  O    3.574796   5.690882   4.825014   2.474651   3.908487
             16         17         18
 16  N     .000000
 17  O    1.201223    .000000
 18  O    1.201119   2.103893    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.422443    -.424818    1.470459
    2          7          -3.872189     .008445     .675099
    3          1          -4.062516     .970795     .923879
    4          7          -3.084516     .023407    -.446139
    5          6          -1.648168    -.011172    -.269310
    6          1          -3.355633    -.777764   -1.007023
    7          6           1.134973     .000277    -.031492
    8          6           -.933685   -1.222836    -.185896
    9          6           -.944137    1.207596    -.225455
   10          6            .441596    1.216830    -.108556
   11          6            .451815   -1.223675    -.071956
   12          1          -1.466345   -2.186983    -.218913
   13          1          -1.485919    2.164851    -.293819
   14          1            .991146    2.173497    -.081346
   15          1           1.007683   -2.175014    -.012580
   16          7           2.618915     .007982     .093816
   17          8           3.200736   -1.040945     .158417
   18          8           3.192287    1.062754     .131072
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5180308       .5604888       .4989752
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.9097741668 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    388.787082 Diff= 3.45D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.06D-01 DiagD=T ESCF=     47.122669 Diff=-3.42D+01 RMSDP= 9.55D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     25.310618 Diff=-2.18D+00 RMSDP= 4.64D-03.
 It=  4 PL= 4.20D-03 DiagD=F ESCF=     21.898848 Diff=-3.41D-01 RMSDP= 6.11D-04.
 It=  5 PL= 2.56D-03 DiagD=F ESCF=     22.881045 Diff= 9.82D-02 RMSDP= 3.23D-04.
 It=  6 PL= 1.51D-03 DiagD=F ESCF=     22.865569 Diff=-1.55D-03 RMSDP= 4.23D-04.
 It=  7 PL= 2.17D-04 DiagD=F ESCF=     22.848773 Diff=-1.68D-03 RMSDP= 2.54D-05.
 It=  8 PL= 1.19D-04 DiagD=F ESCF=     22.857934 Diff= 9.16D-04 RMSDP= 1.35D-05.
 It=  9 PL= 7.80D-05 DiagD=F ESCF=     22.857908 Diff=-2.67D-06 RMSDP= 1.78D-05.
 It= 10 PL= 1.40D-05 DiagD=F ESCF=     22.857878 Diff=-2.91D-06 RMSDP= 1.38D-06.
 It= 11 PL= 7.78D-06 DiagD=F ESCF=     22.857894 Diff= 1.55D-06 RMSDP= 7.64D-07.
 It= 12 PL= 4.66D-06 DiagD=F ESCF=     22.857894 Diff=-8.02D-09 RMSDP= 1.12D-06.
 Energy=     .084002847044 NIter=  13.
 Dipole moment= -1.443183  -.127161   .294077
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000465252     .000140141    -.000926730
    2          7           -.000371404     .001771935     .002602668
    3          1            .000498672    -.000346768    -.000055119
    4          7           -.000167287    -.000219359    -.001439102
    5          6            .000161714    -.001851500     .000044239
    6          1           -.000356580     .000480583    -.000747447
    7          6            .001476273     .003394455    -.000785739
    8          6           -.000606797    -.000147439     .000737767
    9          6            .000274178    -.000648743    -.000405421
   10          6           -.000250796    -.000599145     .000598611
   11          6           -.000765286    -.000842687    -.000020231
   12          1           -.000086414    -.000049405     .000131808
   13          1           -.000104344    -.000131835     .000110868
   14          1            .000276271     .000157021     .000251961
   15          1           -.000048775     .000101248    -.000375862
   16          7           -.000742601    -.002552227     .000548071
   17          8           -.000255151     .000630830    -.000888544
   18          8            .000603076     .000712894     .000618201
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .003394455 RMS      .000925835
 Internal  Forces:  Max      .001774106 RMS      .000541887

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   7 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  4  5  6  7
 Trust test= 2.07D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---   -2.06570    .00001    .01084    .01945    .02061
     Eigenvalues ---     .02080    .02090    .02104    .02106    .02122
     Eigenvalues ---     .02127    .02139    .02209    .02471    .04228
     Eigenvalues ---     .05806    .13916    .15942    .15999    .16002
     Eigenvalues ---     .16005    .16430    .18086    .22005    .22986
     Eigenvalues ---     .24055    .24943    .24995    .25002    .25671
     Eigenvalues ---     .27039    .35339    .35357    .35373    .35441
     Eigenvalues ---     .35725    .35993    .41350    .41698    .44221
     Eigenvalues ---     .45235    .45401    .45973    .52536    .66679
     Eigenvalues ---     .73906    .98505    .988931000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-2.06570741D+00.
 Skip linear search -- no minimum in search direction.
 Maximum step size (    .849) exceeded in Quadratic search.
    -- Step size scaled by    .002
 Iteration  1 RMS(Cart)=   .16267502 RMS(Int)=   .01055699
 Iteration  2 RMS(Cart)=   .01645616 RMS(Int)=   .00326813
 Iteration  3 RMS(Cart)=   .00327077 RMS(Int)=   .00213847
 Iteration  4 RMS(Cart)=   .00067744 RMS(Int)=   .00206777
 Iteration  5 RMS(Cart)=   .00013279 RMS(Int)=   .00206700
 Iteration  6 RMS(Cart)=   .00002894 RMS(Int)=   .00206647
 Iteration  7 RMS(Cart)=   .00000548 RMS(Int)=   .00206633
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91095    .00104    .00000    .37660    .37660   2.28755
    R2        1.91249    .00034    .00000    .20618    .20618   2.11866
    R3        2.58956   -.00144    .00000   -.13122   -.13123   2.45834
    R4        2.73558   -.00177    .00000   -.02407   -.02407   2.71151
    R5        1.91783    .00058    .00000    .40415    .40415   2.32198
    R6        2.66282   -.00058    .00000   -.10934   -.11081   2.55201
    R7        2.66108   -.00018    .00000   -.01047   -.01161   2.64947
    R8        2.65014    .00120    .00000    .13863    .14011   2.79025
    R9        2.62801    .00055    .00000    .06955    .06987   2.69788
   R10        2.64993    .00145    .00000    .18891    .19007   2.84000
   R11        2.62706    .00047    .00000    .05226    .05193   2.67899
   R12        2.08247   -.00001    .00000   -.03229   -.03229   2.05018
   R13        2.08259    .00013    .00000   -.01931   -.01931   2.06329
   R14        2.08552    .00040    .00000   -.01045   -.01045   2.07507
   R15        2.08518    .00039    .00000   -.01693   -.01693   2.06825
   R16        2.81426   -.00129    .00000   -.24660   -.24660   2.56766
   R17        2.26998    .00110    .00000    .12791    .12791   2.39789
   R18        2.26979    .00110    .00000    .12259    .12259   2.39238
    A1        1.87309   -.00021    .00000    .03571    .03505   1.90814
    A2        1.97424   -.00028    .00000   -.08641   -.08672   1.88752
    A3        1.87428    .00077    .00000   -.00219   -.00254   1.87174
    A4        2.06023   -.00082    .00000   -.19090   -.18767   1.87256
    A5        1.86505    .00111    .00000    .22583    .22617   2.09122
    A6        1.88990   -.00034    .00000   -.04131   -.03133   1.85857
    A7        2.13043   -.00008    .00000   -.02322   -.02192   2.10851
    A8        2.07054   -.00005    .00000    .00365    .00495   2.07549
    A9        2.08160    .00013    .00000    .01911    .01640   2.09800
   A10        2.10197    .00026    .00000    .03146    .03064   2.13260
   A11        2.08463    .00014    .00000    .01832    .02013   2.10476
   A12        2.11146   -.00100    .00000   -.13722   -.13457   1.97689
   A13        2.10681    .00017    .00000    .01919    .01738   2.12419
   A14        2.07988    .00030    .00000    .04918    .05000   2.12988
   A15        2.10071   -.00022    .00000   -.03185   -.03094   2.06977
   A16        2.07563    .00005    .00000    .01263    .01353   2.08916
   A17        2.09908   -.00028    .00000   -.03241   -.03200   2.06708
   A18        2.08209    .00002    .00000    .00092    .00133   2.08342
   A19        2.09951   -.00004    .00000   -.01043   -.01136   2.08815
   A20        2.09903   -.00009    .00000   -.00785   -.00877   2.09026
   A21        2.10081   -.00012    .00000   -.03769   -.03813   2.06268
   A22        2.10250   -.00018    .00000   -.01150   -.01193   2.09057
   A23        2.08610    .00052    .00000    .08494    .08361   2.16971
   A24        2.08562    .00048    .00000    .05229    .05096   2.13658
   A25        2.07446    .00013    .00000    .01603    .01516   2.08962
   A26        2.07467    .00016    .00000    .02196    .02109   2.09576
   A27        2.13405   -.00029    .00000   -.03770   -.03858   2.09547
    D1        -.44648   -.00013    .00000   -.03131   -.02564   -.47212
    D2        1.61687   -.00005    .00000   -.03916   -.03295   1.58392
    D3        1.68626   -.00025    .00000   -.03333   -.03956   1.64671
    D4       -2.53358   -.00016    .00000   -.04119   -.04686  -2.58044
    D5        1.54947    .00122    .00000    .13977    .14333   1.69280
    D6        -.57060    .00060    .00000    .00774    .00427   -.56632
    D7       -1.63029    .00106    .00000    .12589    .12937  -1.50092
    D8        2.53283    .00044    .00000   -.00613   -.00969   2.52314
    D9       -3.18874   -.00012    .00000   -.00622   -.00619  -3.19493
   D10        -.00874    .00004    .00000    .00807    .00821   -.00053
   D11        -.03787   -.00007    .00000   -.00298   -.00291   -.04078
   D12       -3.14106    .00010    .00000    .01132    .01149  -3.12958
   D13        3.18481    .00012    .00000    .00792    .00801   3.19282
   D14         .00614   -.00004    .00000   -.00649   -.00672   -.00058
   D15         .03237    .00008    .00000    .00496    .00492    .03729
   D16        3.13688   -.00008    .00000   -.00945   -.00981   3.12708
   D17         .00114    .00004    .00000    .00891    .00870    .00984
   D18        3.14166    .00004    .00000    .01205    .01190   3.15356
   D19        3.14760    .00001    .00000    .00010   -.00018   3.14742
   D20         .00494    .00001    .00000    .00324    .00302    .00796
   D21        -.00240    .00000    .00000   -.00183   -.00225   -.00465
   D22        3.14993    .00004    .00000    .00131    .00107   3.15101
   D23        3.13432    .00003    .00000    .00698    .00664   3.14096
   D24         .00348    .00007    .00000    .01011    .00996    .01343
   D25        -.00367   -.00004    .00000   -.00736   -.00740   -.01107
   D26       -3.14419   -.00005    .00000   -.01052   -.01055  -3.15475
   D27       -3.14374    .00000    .00000    .00227    .00232  -3.14142
   D28        -.00108   -.00001    .00000   -.00089   -.00084   -.00191
   D29         .00749    .00000    .00000   -.00099   -.00065    .00685
   D30        3.13995   -.00005    .00000   -.00442   -.00419   3.13575
   D31        3.14756   -.00004    .00000   -.01065   -.01054   3.13702
   D32        -.00317   -.00009    .00000   -.01409   -.01408   -.01726
   D33        3.14206    .00013    .00000    .03758    .03738   3.17944
   D34        -.00059    .00013    .00000    .04055    .04075    .04016
   D35         .00454   -.00012    .00000   -.03987   -.04007   -.03552
   D36        3.14508   -.00012    .00000   -.03689   -.03669   3.10839
         Item               Value     Threshold  Converged?
 Maximum Force             .001774      .000450     NO 
 RMS     Force             .000542      .000300     NO 
 Maximum Displacement      .821376      .001800     NO 
 RMS     Displacement      .163024      .001200     NO 
 Predicted change in Energy=-7.434594D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .085207   -3.305139    -.334148
    2          7           -.594823   -3.655870     .603884
    3          1            .061000   -3.812609    1.499597
    4          7          -1.416798   -2.689638     .892127
    5          6           -.798148   -1.464419     .473844
    6          1          -2.549549   -2.688635     .416022
    7          6            .408488    1.100410    -.257255
    8          6          -1.101477    -.908418    -.718889
    9          6            .082549    -.815730    1.350935
   10          6            .688634     .436846    1.031684
   11          6           -.550407     .333416   -1.123769
   12          1          -1.794718   -1.427475   -1.372358
   13          1            .296823   -1.284439    2.313495
   14          1           1.372380     .910088    1.748842
   15          1           -.814660     .753161   -2.099397
   16          7            .952865    2.283798    -.643826
   17          8            .618963    2.796729   -1.755374
   18          8           1.728171    2.910544     .136447
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.210520    .000000
  3  H    1.902822   1.121148    .000000
  4  N    2.034357   1.300896   1.952939    .000000
  5  C    2.195772   2.204701   2.702647   1.434869    .000000
  6  H    2.807983   2.189015   3.041779   1.228739   2.137628
  7  C    4.418064   4.936638   5.229248   4.360873   2.927255
  8  C    2.701947   3.091104   3.835018   2.422302   1.350466
  9  C    3.006106   3.013854   3.000642   2.443374   1.402039
 10  C    4.028905   4.310522   4.320965   3.771899   2.477199
 11  C    3.777114   4.347547   4.944228   3.735415   2.417841
 12  H    2.852652   3.211079   4.169015   2.619880   2.098328
 13  H    3.337368   3.056385   2.666399   2.632749   2.148411
 14  H    4.874813   5.101842   4.907719   4.633735   3.460505
 15  H    4.516156   5.176448   5.879268   4.600505   3.396984
 16  N    5.664357   6.263527   6.523485   5.719223   4.285366
 17  O    6.287891   6.976776   7.388471   6.422912   5.013482
 18  O    6.446356   6.980874   7.059634   6.467142   5.063243
              6          7          8          9         10
  6  H     .000000
  7  C    4.853879    .000000
  8  C    2.560099   2.555091    .000000
  9  C    3.363000   2.522717   2.386353    .000000
 10  C    4.542411   1.476537   2.842312   1.427658    .000000
 11  C    3.937044   1.502866   1.417659   2.800952   2.488352
 12  H    2.314865   3.533805   1.084908   3.363732   3.927105
 13  H    3.697837   3.508380   3.360356   1.091844   2.181601
 14  H    5.487143   2.233772   3.939115   2.190991   1.098081
 15  H    4.602513   2.238339   2.179199   3.895022   3.487637
 16  N    6.173756   1.358745   3.796866   3.787293   2.507664
 17  O    6.696539   2.272918   4.214537   4.794450   3.652614
 18  O    7.051798   2.274456   4.829387   4.250667   2.828651
             11         12         13         14         15
 11  C     .000000
 12  H    2.170448    .000000
 13  H    3.892305   4.240345    .000000
 14  H    3.504505   5.023605   2.508307    .000000
 15  H    1.094470   2.498854   4.986063   4.429076    .000000
 16  N    2.508816   4.674775   4.680647   2.790687   2.754211
 17  O    2.798975   4.880211   5.771950   4.050504   2.519880
 18  O    3.663557   5.788407   4.938237   2.593883   4.014884
             16         17         18
 16  N     .000000
 17  O    1.268908    .000000
 18  O    1.265993   2.195970    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           2.893073     .323635    1.561592
    2          7           3.661571    -.107589     .731643
    3          1           3.795001   -1.209917     .886701
    4          7           3.123578     .054449    -.441659
    5          6           1.700017     .053456    -.261876
    6          1           3.390810    1.054632   -1.103491
    7          6          -1.216395    -.025041    -.022700
    8          6           1.014307    1.212818    -.164707
    9          6           1.018859   -1.171953    -.251473
   10          6           -.402177   -1.251258    -.139323
   11          6           -.398591    1.235518    -.050860
   12          1           1.566860    2.146210    -.186835
   13          1           1.600729   -2.091027    -.345572
   14          1           -.894782   -2.232640    -.135878
   15          1           -.922096    2.193232     .030333
   16          7          -2.569426    -.012887     .101183
   17          8          -3.186513    1.094615     .153831
   18          8          -3.217959   -1.100011     .083747
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.3849475       .5716674       .5063839
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       300.5575464071 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:  29 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)
  O: (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= 1.25D+00 DiagD=T ESCF=   2531.981362 Diff= 2.49D+02 RMSDP= 2.11D-01.
 It=  2 PL= 6.24D-01 DiagD=T ESCF=    601.868961 Diff=-1.93D+02 RMSDP= 5.86D-02.
 It=  3 PL= 2.62D-01 DiagD=T ESCF=    182.071668 Diff=-4.20D+01 RMSDP= 3.85D-02.
 It=  4 PL= 1.16D-01 DiagD=T ESCF=     22.791213 Diff=-1.59D+01 RMSDP= 9.51D-03.
 It=  5 PL= 1.02D-01 DiagD=T ESCF=     59.380185 Diff= 3.66D+00 RMSDP= 4.06D-03.
 It=  6 PL= 7.53D-02 DiagD=T ESCF=     56.026985 Diff=-3.35D-01 RMSDP= 6.30D-03.
 It=  7 PL= 6.81D-02 DiagD=F ESCF=     57.364014 Diff= 1.34D-01 RMSDP= 1.95D-03.
 It=  8 PL= 2.20D-02 DiagD=F ESCF=     55.273959 Diff=-2.09D-01 RMSDP= 1.21D-03.
 It=  9 PL= 6.20D-03 DiagD=F ESCF=     54.550874 Diff=-7.23D-02 RMSDP= 4.57D-04.
 It= 10 PL= 3.28D-03 DiagD=F ESCF=     54.525339 Diff=-2.55D-03 RMSDP= 1.31D-04.
 It= 11 PL= 1.84D-03 DiagD=F ESCF=     54.527939 Diff= 2.60D-04 RMSDP= 7.54D-05.
 It= 12 PL= 1.06D-03 DiagD=F ESCF=     54.527157 Diff=-7.82D-05 RMSDP= 1.06D-04.
 It= 13 PL= 4.55D-05 DiagD=F ESCF=     54.526175 Diff=-9.82D-05 RMSDP= 6.27D-06.
 It= 14 PL= 2.69D-05 DiagD=F ESCF=     54.526722 Diff= 5.46D-05 RMSDP= 3.75D-06.
 It= 15 PL= 1.98D-05 DiagD=F ESCF=     54.526720 Diff=-1.85D-07 RMSDP= 6.10D-06.
 It= 16 PL= 4.33D-06 DiagD=F ESCF=     54.526717 Diff=-3.04D-07 RMSDP= 5.12D-07.
 It= 17 PL= 2.14D-06 DiagD=F ESCF=     54.526719 Diff= 1.74D-07 RMSDP= 3.44D-07.
 Energy=     .200385899183 NIter=  18.
 Dipole moment=  1.846813   .125803   .095904
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.038014405    -.036271208     .069742844
    2          7            .096788649    -.066998095    -.039317923
    3          1           -.030592615     .011478287    -.054595915
    4          7           -.104948774     .055631853     .002524025
    5          6           -.004023524     .016434725     .054672594
    6          1            .089202162    -.014347685     .025453198
    7          6           -.081960697    -.168276732     .038275262
    8          6            .010618489     .069527671    -.058119028
    9          6            .027120709     .049027092    -.008675269
   10          6           -.028014236    -.012235008    -.042008427
   11          6            .036458331     .015436142     .044591175
   12          1           -.008566749    -.001102512    -.014348290
   13          1            .004017369     .000737844     .007396673
   14          1            .000141743     .001632751    -.000554898
   15          1           -.000140133     .002948101    -.002719839
   16          7            .058104391     .162968806    -.045455648
   17          8            .037778395    -.038228258     .098471156
   18          8           -.063969105    -.048363773    -.075331690
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .168276732 RMS      .055215829
 Internal  Forces:  Max      .111653603 RMS      .034104934

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   8 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  4  5  6  7
 Trust test=-1.57D-01 RLast= 8.49D-01 DXMaxT set to 4.24D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.98857.
 Iteration  1 RMS(Cart)=   .16095320 RMS(Int)=   .01168673
 Iteration  2 RMS(Cart)=   .01775677 RMS(Int)=   .00292568
 Iteration  3 RMS(Cart)=   .00441366 RMS(Int)=   .00076250
 Iteration  4 RMS(Cart)=   .00109548 RMS(Int)=   .00024465
 Iteration  5 RMS(Cart)=   .00023142 RMS(Int)=   .00005902
 Iteration  6 RMS(Cart)=   .00006346 RMS(Int)=   .00002884
 Iteration  7 RMS(Cart)=   .00002207 RMS(Int)=   .00002415
 Iteration  8 RMS(Cart)=   .00000507 RMS(Int)=   .00002355
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28755   -.08591   -.37230    .00000   -.37229   1.91526
    R2        2.11866   -.06312   -.20382    .00000   -.20382   1.91484
    R3        2.45834    .09134    .12973    .00000    .12973   2.58806
    R4        2.71151    .03888    .02379    .00000    .02379   2.73530
    R5        2.32198   -.09211   -.39952    .00000   -.39952   1.92246
    R6        2.55201    .07115    .10954    .00000    .10956   2.66157
    R7        2.64947    .00654    .01148    .00000    .01149   2.66096
    R8        2.79025   -.05853   -.13850    .00000   -.13852   2.65173
    R9        2.69788   -.05397   -.06907    .00000   -.06907   2.62881
   R10        2.84000   -.07935   -.18790    .00000   -.18791   2.65209
   R11        2.67899   -.04094   -.05134    .00000   -.05133   2.62765
   R12        2.05018    .01464    .03192    .00000    .03192   2.08210
   R13        2.06329    .00699    .01909    .00000    .01909   2.08237
   R14        2.07507    .00043    .01033    .00000    .01033   2.08540
   R15        2.06825    .00359    .01674    .00000    .01674   2.08499
   R16        2.56766    .08565    .24378    .00000    .24378   2.81144
   R17        2.39789   -.11165   -.12644    .00000   -.12644   2.27145
   R18        2.39238   -.10955   -.12119    .00000   -.12119   2.27119
    A1        1.90814   -.01353   -.03465    .00000   -.03464   1.87350
    A2        1.88752    .02821    .08573    .00000    .08574   1.97325
    A3        1.87174    .00040    .00251    .00000    .00252   1.87426
    A4        1.87256    .07903    .18552    .00000    .18547   2.05802
    A5        2.09122   -.04034   -.22358    .00000   -.22357   1.86765
    A6        1.85857   -.01691    .03097    .00000    .03085   1.88943
    A7        2.10851    .01543    .02166    .00000    .02165   2.13016
    A8        2.07549    .00204   -.00489    .00000   -.00491   2.07058
    A9        2.09800   -.01743   -.01622    .00000   -.01619   2.08181
   A10        2.13260   -.01019   -.03028    .00000   -.03027   2.10233
   A11        2.10476    .00800   -.01990    .00000   -.01992   2.08484
   A12        1.97689    .03515    .13304    .00000    .13300   2.10989
   A13        2.12419   -.01015   -.01718    .00000   -.01716   2.10703
   A14        2.12988   -.00537   -.04943    .00000   -.04944   2.08044
   A15        2.06977    .01340    .03059    .00000    .03058   2.10035
   A16        2.08916   -.00325   -.01338    .00000   -.01339   2.07577
   A17        2.06708    .00998    .03163    .00000    .03163   2.09871
   A18        2.08342    .00021   -.00131    .00000   -.00132   2.08210
   A19        2.08815   -.00567    .01123    .00000    .01124   2.09939
   A20        2.09026   -.00232    .00867    .00000    .00868   2.09894
   A21        2.06268    .00088    .03769    .00000    .03770   2.10038
   A22        2.09057    .00450    .01179    .00000    .01180   2.10236
   A23        2.16971   -.01923   -.08266    .00000   -.08264   2.08707
   A24        2.13658   -.01592   -.05038    .00000   -.05036   2.08622
   A25        2.08962    .00917   -.01498    .00000   -.01497   2.07465
   A26        2.09576    .00753   -.02085    .00000   -.02084   2.07492
   A27        2.09547   -.01625    .03814    .00000    .03815   2.13362
    D1        -.47212   -.00899    .02535    .00000    .02528   -.44684
    D2        1.58392   -.00991    .03257    .00000    .03251   1.61643
    D3        1.64671    .00733    .03910    .00000    .03916   1.68587
    D4       -2.58044    .00642    .04633    .00000    .04639  -2.53405
    D5        1.69280   -.00430   -.14169    .00000   -.14173   1.55107
    D6        -.56632    .00561   -.00422    .00000   -.00418   -.57051
    D7       -1.50092   -.00393   -.12789    .00000   -.12793  -1.62885
    D8        2.52314    .00598    .00958    .00000    .00962   2.53276
    D9       -3.19493    .00086    .00612    .00000    .00612  -3.18881
   D10        -.00053   -.00012   -.00812    .00000   -.00812   -.00865
   D11        -.04078    .00067    .00288    .00000    .00288   -.03791
   D12       -3.12958   -.00031   -.01136    .00000   -.01136  -3.14093
   D13        3.19282   -.00121   -.00792    .00000   -.00792   3.18490
   D14        -.00058    .00017    .00664    .00000    .00664    .00607
   D15         .03729   -.00113   -.00487    .00000   -.00487    .03243
   D16        3.12708    .00024    .00969    .00000    .00970   3.13678
   D17         .00984   -.00018   -.00860    .00000   -.00860    .00124
   D18        3.15356   -.00033   -.01177    .00000   -.01176   3.14180
   D19        3.14742    .00021    .00018    .00000    .00018   3.14760
   D20         .00796    .00005   -.00299    .00000   -.00298    .00498
   D21        -.00465    .00017    .00222    .00000    .00223   -.00242
   D22        3.15101    .00002   -.00106    .00000   -.00106   3.14995
   D23        3.14096   -.00020   -.00656    .00000   -.00656   3.13440
   D24         .01343   -.00035   -.00984    .00000   -.00984    .00359
   D25        -.01107    .00030    .00731    .00000    .00731   -.00376
   D26       -3.15475    .00044    .01043    .00000    .01043  -3.14431
   D27       -3.14142   -.00013   -.00229    .00000   -.00229  -3.14372
   D28        -.00191    .00002    .00083    .00000    .00083   -.00109
   D29         .00685   -.00027    .00064    .00000    .00064    .00748
   D30        3.13575    .00004    .00414    .00000    .00414   3.13990
   D31        3.13702    .00014    .01042    .00000    .01042   3.14744
   D32        -.01726    .00045    .01392    .00000    .01392   -.00333
   D33        3.17944   -.00309   -.03695    .00000   -.03695   3.14249
   D34         .04016   -.00332   -.04029    .00000   -.04029   -.00013
   D35        -.03552    .00333    .03961    .00000    .03961    .00409
   D36        3.10839    .00311    .03627    .00000    .03627   3.14466
         Item               Value     Threshold  Converged?
 Maximum Force             .111654      .000450     NO 
 RMS     Force             .034105      .000300     NO 
 Maximum Displacement      .812650      .001800     NO 
 RMS     Displacement      .161167      .001200     NO 
 Predicted change in Energy=-2.633756D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.128318   -3.715972    -.230163
    2          7           -.701356   -3.800578     .601505
    3          1           -.084201   -4.031101    1.371399
    4          7          -1.347061   -2.637938     .928588
    5          6           -.758858   -1.389881     .490971
    6          1          -2.286180   -2.700341     .542450
    7          6            .335790    1.074646    -.243053
    8          6          -1.062333    -.818763    -.760202
    9          6            .107568    -.708370    1.367126
   10          6            .653207     .519207    1.005867
   11          6           -.524711     .409179   -1.129791
   12          1          -1.738652   -1.336597   -1.459063
   13          1            .352268   -1.138399    2.351747
   14          1           1.326501    1.053757    1.697785
   15          1           -.769783     .855115   -2.108777
   16          7            .917950    2.387232    -.632422
   17          8            .636699    2.851624   -1.704819
   18          8           1.655949    2.945446     .134536
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013510    .000000
  3  H    1.632866   1.013291    .000000
  4  N    1.997548   1.369544   1.931787    .000000
  5  C    2.515615   2.413915   2.864675   1.447460    .000000
  6  H    2.506951   1.930201   2.703108   1.017320   2.013124
  7  C    4.813064   5.055369   5.371359   4.241228   2.794805
  8  C    3.089846   3.297844   3.977384   2.498496   1.408441
  9  C    3.413597   3.286683   3.328263   2.455910   1.408119
 10  C    4.480547   4.545206   4.624142   3.738264   2.429746
 11  C    4.240676   4.555288   5.115280   3.768038   2.432758
 12  H    3.124868   3.375370   4.243711   2.747310   2.182995
 13  H    3.679824   3.355692   3.085338   2.676139   2.181818
 14  H    5.346382   5.373882   5.287002   4.622576   3.431689
 15  H    4.983524   5.387559   6.037944   4.664790   3.434941
 16  N    6.205288   6.514117   6.798133   5.728819   4.282555
 17  O    6.774450   7.166681   7.573290   6.403548   4.975885
 18  O    6.905875   7.161270   7.295900   6.389270   4.975278
              6          7          8          9         10
  6  H     .000000
  7  C    4.662860    .000000
  8  C    2.595196   2.409810    .000000
  9  C    3.221500   2.413278   2.430305    .000000
 10  C    4.384089   1.403235   2.802185   1.391106    .000000
 11  C    3.945666   1.403428   1.390494   2.807719   2.441440
 12  H    2.483070   3.405302   1.101802   3.433736   3.903957
 13  H    3.560144   3.410400   3.433292   1.101944   2.156296
 14  H    5.336619   2.179174   3.905708   2.168000   1.103548
 15  H    4.687188   2.179773   2.169356   3.911028   3.440748
 16  N    6.126187   1.487751   3.770444   3.773283   2.498719
 17  O    6.664664   2.320551   4.153402   4.731848   3.576068
 18  O    6.897947   2.320622   4.728517   4.155374   2.766106
             11         12         13         14         15
 11  C     .000000
 12  H    2.151699    .000000
 13  H    3.909628   4.351265    .000000
 14  H    3.440588   5.007459   2.486432    .000000
 15  H    1.103329   2.482829   5.012921   4.350147    .000000
 16  N    2.498267   4.648416   4.653529   2.715683   2.715778
 17  O    2.764971   4.821191   5.697097   3.909715   2.475362
 18  O    3.575814   5.691991   4.826323   2.476039   3.909745
             16         17         18
 16  N     .000000
 17  O    1.201997    .000000
 18  O    1.201861   2.104970    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -3.416508    -.423887    1.472276
    2          7          -3.869731     .009410     .676007
    3          1          -4.059513     .973358     .924094
    4          7          -3.084939     .022559    -.446303
    5          6          -1.648740    -.011613    -.269374
    6          1          -3.356001    -.780887   -1.008388
    7          6           1.135890     .000584    -.031413
    8          6           -.934601   -1.222698    -.185792
    9          6           -.944988    1.207254    -.225844
   10          6            .441160    1.217305    -.108923
   11          6            .451212   -1.223832    -.071797
   12          1          -1.467518   -2.186484    -.218726
   13          1          -1.487258    2.164076    -.294514
   14          1            .990048    2.174285    -.081932
   15          1           1.006679   -2.175271    -.012172
   16          7           2.618330     .008021     .093952
   17          8           3.200548   -1.041581     .158423
   18          8           3.192558    1.063192     .130655
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5161161       .5606243       .4990732
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.8854368639 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:  29 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)
  O: (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= 1.20D+00 DiagD=T ESCF=   2595.649358 Diff= 2.55D+02 RMSDP= 2.11D-01.
 It=  2 PL= 2.86D-01 DiagD=T ESCF=    554.441216 Diff=-2.04D+02 RMSDP= 5.69D-02.
 It=  3 PL= 1.49D-01 DiagD=T ESCF=    115.150889 Diff=-4.39D+01 RMSDP= 3.45D-02.
 It=  4 PL= 7.42D-02 DiagD=T ESCF=    -21.416091 Diff=-1.37D+01 RMSDP= 6.32D-03.
 It=  5 PL= 5.86D-02 DiagD=F ESCF=     25.341997 Diff= 4.68D+00 RMSDP= 2.75D-03.
 It=  6 PL= 3.28D-02 DiagD=F ESCF=     23.782431 Diff=-1.56D-01 RMSDP= 4.11D-03.
 It=  7 PL= 7.83D-03 DiagD=F ESCF=     21.589374 Diff=-2.19D-01 RMSDP= 3.45D-04.
 It=  8 PL= 1.56D-03 DiagD=F ESCF=     22.857554 Diff= 1.27D-01 RMSDP= 1.52D-04.
 It=  9 PL= 7.71D-04 DiagD=F ESCF=     22.854508 Diff=-3.05D-04 RMSDP= 1.39D-04.
 It= 10 PL= 2.83D-04 DiagD=F ESCF=     22.852533 Diff=-1.98D-04 RMSDP= 2.70D-05.
 It= 11 PL= 1.95D-04 DiagD=F ESCF=     22.853146 Diff= 6.13D-05 RMSDP= 1.79D-05.
 It= 12 PL= 1.21D-04 DiagD=F ESCF=     22.853102 Diff=-4.39D-06 RMSDP= 3.11D-05.
 It= 13 PL= 6.12D-06 DiagD=F ESCF=     22.853021 Diff=-8.05D-06 RMSDP= 1.11D-06.
 It= 14 PL= 3.95D-06 DiagD=F ESCF=     22.853071 Diff= 4.97D-06 RMSDP= 6.67D-07.
 It= 15 PL= 2.45D-06 DiagD=F ESCF=     22.853071 Diff=-5.84D-09 RMSDP= 1.20D-06.
 Energy=     .083985121948 NIter=  16.
 Dipole moment= -1.446453  -.126700   .292310
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000377538    -.000126582     .000547405
    2          7            .000922813     .000957688     .001735617
    3          1           -.000002363    -.000098193    -.000878007
    4          7           -.001802317     .000259821    -.001742412
    5          6            .000139550    -.001638703     .000577682
    6          1            .001433069     .000315697    -.000184443
    7          6            .000575570     .001586503    -.000529879
    8          6           -.000413058     .000654662     .000192989
    9          6            .000551534    -.000046856    -.000569993
   10          6           -.000629976    -.000729571    -.000029981
   11          6           -.000194871    -.000577491     .000722840
   12          1           -.000171964    -.000059116    -.000026557
   13          1           -.000057960    -.000118752     .000189461
   14          1            .000271245     .000172323     .000236299
   15          1           -.000046931     .000131213    -.000395534
   16          7           -.000111639    -.000818832     .000070993
   17          8            .000268660     .000089702     .000631127
   18          8           -.000353825     .000046488    -.000547606
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001802317 RMS      .000691674
 Internal  Forces:  Max      .001356518 RMS      .000387433

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   9 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  4  5  6  7  9

     Eigenvalues ---    -.00403    .00088    .01912    .02052    .02077
     Eigenvalues ---     .02080    .02097    .02104    .02107    .02126
     Eigenvalues ---     .02128    .02209    .02280    .03792    .05767
     Eigenvalues ---     .12048    .15830    .15939    .15999    .16002
     Eigenvalues ---     .16025    .17804    .21881    .22005    .23358
     Eigenvalues ---     .24306    .24918    .24974    .25000    .25462
     Eigenvalues ---     .35277    .35327    .35367    .35373    .35662
     Eigenvalues ---     .35997    .39524    .41353    .41782    .44493
     Eigenvalues ---     .45329    .45499    .46213    .54470    .64398
     Eigenvalues ---     .76789    .98874   1.054341000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-4.81257848D-03.
 Quartic linear search produced a step of  -.01528.
 Maximum step size (    .424) exceeded in Quadratic search.
    -- Step size scaled by    .171
 Iteration  1 RMS(Cart)=   .10231686 RMS(Int)=   .00511899
 Iteration  2 RMS(Cart)=   .00718553 RMS(Int)=   .00058268
 Iteration  3 RMS(Cart)=   .00119053 RMS(Int)=   .00012254
 Iteration  4 RMS(Cart)=   .00016672 RMS(Int)=   .00004808
 Iteration  5 RMS(Cart)=   .00002849 RMS(Int)=   .00004550
 Iteration  6 RMS(Cart)=   .00000405 RMS(Int)=   .00004543
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91526   -.00067   -.00007   -.00495   -.00502   1.91024
    R2        1.91484   -.00065   -.00004   -.00334   -.00338   1.91147
    R3        2.58806   -.00070    .00002   -.00607   -.00604   2.58202
    R4        2.73530   -.00136    .00000   -.01505   -.01504   2.72026
    R5        1.92246   -.00127   -.00007   -.00847   -.00854   1.91392
    R6        2.66157    .00006    .00002   -.00030   -.00027   2.66130
    R7        2.66096   -.00018    .00000   -.00102   -.00101   2.65995
    R8        2.65173    .00035   -.00002    .00213    .00209   2.65382
    R9        2.62881   -.00014   -.00001   -.00139   -.00140   2.62741
   R10        2.65209    .00024   -.00003    .00085    .00080   2.65290
   R11        2.62765   -.00008   -.00001   -.00017   -.00018   2.62748
   R12        2.08210    .00015    .00001    .00087    .00088   2.08298
   R13        2.08237    .00020    .00000    .00100    .00100   2.08337
   R14        2.08540    .00040    .00000    .00266    .00266   2.08806
   R15        2.08499    .00041    .00000    .00281    .00282   2.08781
   R16        2.81144   -.00072    .00004   -.00398   -.00394   2.80750
   R17        2.27145   -.00059   -.00002   -.00276   -.00278   2.26866
   R18        2.27119   -.00055   -.00002   -.00254   -.00256   2.26862
    A1        1.87350   -.00037   -.00001   -.00609   -.00608   1.86742
    A2        1.97325   -.00005    .00002   -.00620   -.00618   1.96707
    A3        1.87426    .00078    .00000    .00793    .00793   1.88219
    A4        2.05802    .00001    .00003    .00116    .00112   2.05915
    A5        1.86765    .00059   -.00004    .02240    .02230   1.88995
    A6        1.88943   -.00039    .00001    .00064    .00051   1.88993
    A7        2.13016    .00012    .00000   -.00022   -.00034   2.12983
    A8        2.07058    .00000    .00000    .00136    .00123   2.07181
    A9        2.08181   -.00012    .00000   -.00203   -.00210   2.07972
   A10        2.10233    .00011   -.00001    .00135    .00137   2.10370
   A11        2.08484    .00024    .00000    .00300    .00299   2.08784
   A12        2.10989   -.00052    .00002   -.00623   -.00622   2.10367
   A13        2.10703    .00004    .00000    .00008    .00010   2.10712
   A14        2.08044    .00025   -.00001    .00385    .00384   2.08428
   A15        2.10035   -.00007    .00001   -.00117   -.00118   2.09916
   A16        2.07577    .00002    .00000    .00104    .00101   2.07679
   A17        2.09871   -.00015    .00001   -.00244   -.00245   2.09626
   A18        2.08210    .00004    .00000    .00104    .00103   2.08312
   A19        2.09939   -.00012    .00000   -.00146   -.00146   2.09793
   A20        2.09894   -.00012    .00000   -.00152   -.00153   2.09742
   A21        2.10038   -.00012    .00001   -.00173   -.00173   2.09865
   A22        2.10236   -.00013    .00000   -.00213   -.00214   2.10023
   A23        2.08707    .00026   -.00001    .00305    .00304   2.09011
   A24        2.08622    .00027   -.00001    .00318    .00318   2.08940
   A25        2.07465    .00026    .00000    .00271    .00255   2.07719
   A26        2.07492    .00027    .00000    .00285    .00269   2.07761
   A27        2.13362   -.00053    .00001   -.00547   -.00563   2.12799
    D1        -.44684   -.00015    .00001   -.04669   -.04674   -.49358
    D2        1.61643   -.00013    .00001   -.05266   -.05272   1.56370
    D3        1.68587   -.00018    .00001   -.02669   -.02662   1.65925
    D4       -2.53405   -.00016    .00001   -.03266   -.03260  -2.56665
    D5        1.55107    .00114   -.00002    .23357    .23354   1.78461
    D6        -.57051    .00067    .00000    .20225    .20228   -.36823
    D7       -1.62885    .00099   -.00002    .20640    .20635  -1.42250
    D8        2.53276    .00052    .00000    .17508    .17508   2.70784
    D9       -3.18881   -.00011    .00000   -.02179   -.02177  -3.21058
   D10        -.00865    .00004    .00000    .00548    .00548   -.00317
   D11        -.03791   -.00006    .00000   -.01487   -.01485   -.05276
   D12       -3.14093    .00009    .00000    .01240    .01239  -3.12854
   D13        3.18490    .00010    .00000    .02028    .02028   3.20518
   D14         .00607   -.00004    .00000   -.00609   -.00609   -.00002
   D15         .03243    .00007    .00000    .01510    .01510    .04752
   D16        3.13678   -.00008    .00000   -.01127   -.01126   3.12551
   D17         .00124    .00004    .00000    .00595    .00595    .00719
   D18        3.14180    .00004    .00000    .00645    .00645   3.14825
   D19        3.14760    .00001    .00000    .00196    .00196   3.14956
   D20         .00498    .00001    .00000    .00247    .00247    .00744
   D21        -.00242    .00000    .00000    .00044    .00043   -.00199
   D22        3.14995    .00004    .00000    .00559    .00560   3.15554
   D23        3.13440    .00003    .00000    .00443    .00442   3.13882
   D24         .00359    .00007    .00000    .00958    .00958    .01317
   D25        -.00376   -.00004    .00000   -.00656   -.00656   -.01031
   D26       -3.14431   -.00004    .00000   -.00706   -.00706  -3.15138
   D27       -3.14372    .00000    .00000    .00008    .00009  -3.14363
   D28        -.00109    .00000    .00000   -.00042   -.00042   -.00150
   D29         .00748    .00000    .00000    .00079    .00081    .00829
   D30        3.13990   -.00005    .00000   -.00604   -.00603   3.13386
   D31        3.14744   -.00003    .00000   -.00586   -.00585   3.14159
   D32        -.00333   -.00009    .00000   -.01269   -.01268   -.01602
   D33        3.14249    .00009   -.00001    .01768    .01767   3.16016
   D34        -.00013    .00009   -.00001    .01817    .01817    .01804
   D35         .00409   -.00007    .00001   -.01524   -.01523   -.01115
   D36        3.14466   -.00007    .00001   -.01475   -.01474   3.12992
         Item               Value     Threshold  Converged?
 Maximum Force             .001357      .000450     NO 
 RMS     Force             .000387      .000300     NO 
 Maximum Displacement      .364345      .001800     NO 
 RMS     Displacement      .102530      .001200     NO 
 Predicted change in Energy=-3.626727D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .008529   -3.762737    -.049389
    2          7           -.655219   -3.808317     .711654
    3          1           -.122558   -3.943840    1.560798
    4          7          -1.378432   -2.657391     .850331
    5          6           -.769972   -1.422559     .429464
    6          1          -2.251541   -2.768398     .349209
    7          6            .337642    1.056033    -.254539
    8          6          -1.103386    -.803431    -.790709
    9          6            .126989    -.778802    1.302583
   10          6            .678232     .452718     .967012
   11          6           -.560243     .429766   -1.133398
   12          1          -1.813311   -1.285369   -1.482615
   13          1            .387121   -1.242181    2.268532
   14          1           1.379718     .954024    1.658052
   15          1           -.826338     .909592   -2.092349
   16          7            .931538    2.367921    -.619837
   17          8            .616336    2.880816   -1.658511
   18          8           1.688582    2.898390     .146125
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.010853    .000000
  3  H    1.625634   1.011504    .000000
  4  N    1.988704   1.366345   1.933116    .000000
  5  C    2.512329   2.405128   2.838295   1.439500    .000000
  6  H    2.501101   1.939341   2.717018   1.012800   2.003189
  7  C    4.834351   5.057787   5.339098   4.237354   2.799660
  8  C    3.247061   3.389291   4.043981   2.491151   1.408300
  9  C    3.278068   3.184181   3.185344   2.449474   1.407586
 10  C    4.387668   4.472104   4.508167   3.730450   2.429592
 11  C    4.367569   4.623266   5.155453   3.759675   2.432619
 12  H    3.392725   3.538539   4.380465   2.741204   2.182527
 13  H    3.445184   3.177325   2.838947   2.670448   2.180268
 14  H    5.200322   5.264649   5.123999   4.615422   3.432018
 15  H    5.167334   5.490936   6.115275   4.656988   3.435352
 16  N    6.225939   6.514336   6.760519   5.722859   4.285314
 17  O    6.862616   7.209649   7.581943   6.398838   4.980014
 18  O    6.872512   7.126931   7.217870   6.385076   4.979496
              6          7          8          9         10
  6  H     .000000
  7  C    4.657752    .000000
  8  C    2.545343   2.412809    .000000
  9  C    3.244198   2.415704   2.428230    .000000
 10  C    4.397822   1.404343   2.800295   1.390366    .000000
 11  C    3.909842   1.403852   1.390401   2.804805   2.438456
 12  H    2.397290   3.408362   1.102266   3.432011   3.902486
 13  H    3.602176   3.413228   3.431190   1.102473   2.156706
 14  H    5.362419   2.180443   3.905238   2.167573   1.104956
 15  H    4.638967   2.180330   2.169209   3.909612   3.439789
 16  N    6.119871   1.485666   3.771947   3.774237   2.500051
 17  O    6.645997   2.319189   4.157427   4.732900   3.576711
 18  O    6.904948   2.319450   4.730351   4.159052   2.770555
             11         12         13         14         15
 11  C     .000000
 12  H    2.152631    .000000
 13  H    3.907177   4.349122    .000000
 14  H    3.439548   5.007404   2.486212    .000000
 15  H    1.104819   2.482689   5.011974   4.351340    .000000
 16  N    2.499120   4.650280   4.655309   2.718225   2.717562
 17  O    2.769066   4.826098   5.698536   3.910866   2.480978
 18  O    3.576101   5.693846   4.831433   2.482314   3.910359
             16         17         18
 16  N     .000000
 17  O    1.200524    .000000
 18  O    1.200505   2.099222    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.443134     .103640    1.515200
    2          7           3.873034    -.166367     .641068
    3          1           4.023439   -1.165795     .681853
    4          7           3.078672     .093672    -.439797
    5          6           1.652202     .087619    -.246645
    6          1           3.344050     .994151    -.819897
    7          6          -1.137561     .003679    -.026938
    8          6            .907987    1.278363    -.139024
    9          6            .975577   -1.146670    -.243668
   10          6           -.409853   -1.192456    -.135938
   11          6           -.478039    1.242942    -.034655
   12          1           1.417978    2.255468    -.151822
   13          1           1.541369   -2.087726    -.342351
   14          1           -.935144   -2.164564    -.136852
   15          1          -1.055421    2.181121     .049454
   16          7          -2.617346    -.042228     .096883
   17          8          -3.227834     .988907     .169843
   18          8          -3.169890   -1.107994     .089974
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5339499       .5613916       .4984793
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.1476737205 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:  29 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)
  O: (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= 1.18D+00 DiagD=T ESCF=   2618.717146 Diff= 2.58D+02 RMSDP= 2.11D-01.
 It=  2 PL= 2.60D-01 DiagD=T ESCF=    489.585973 Diff=-2.13D+02 RMSDP= 5.12D-02.
 It=  3 PL= 1.45D-01 DiagD=T ESCF=    101.541441 Diff=-3.88D+01 RMSDP= 3.54D-02.
 It=  4 PL= 5.74D-02 DiagD=T ESCF=    -34.799252 Diff=-1.36D+01 RMSDP= 6.06D-03.
 It=  5 PL= 2.84D-02 DiagD=F ESCF=     23.357158 Diff= 5.82D+00 RMSDP= 2.10D-03.
 It=  6 PL= 1.86D-02 DiagD=F ESCF=     22.999263 Diff=-3.58D-02 RMSDP= 2.86D-03.
 It=  7 PL= 2.07D-03 DiagD=F ESCF=     22.241042 Diff=-7.58D-02 RMSDP= 2.32D-04.
 It=  8 PL= 1.93D-03 DiagD=F ESCF=     22.632499 Diff= 3.91D-02 RMSDP= 1.58D-04.
 It=  9 PL= 1.21D-03 DiagD=F ESCF=     22.628987 Diff=-3.51D-04 RMSDP= 2.69D-04.
 It= 10 PL= 1.11D-04 DiagD=F ESCF=     22.622982 Diff=-6.01D-04 RMSDP= 1.41D-05.
 It= 11 PL= 6.11D-05 DiagD=F ESCF=     22.626698 Diff= 3.72D-04 RMSDP= 5.95D-06.
 It= 12 PL= 3.49D-05 DiagD=F ESCF=     22.626693 Diff=-5.08D-07 RMSDP= 8.83D-06.
 It= 13 PL= 5.95D-06 DiagD=F ESCF=     22.626687 Diff=-6.54D-07 RMSDP= 8.56D-07.
 It= 14 PL= 3.49D-06 DiagD=F ESCF=     22.626690 Diff= 3.63D-07 RMSDP= 5.05D-07.
 Energy=     .083153173355 NIter=  15.
 Dipole moment=  1.513621   .100347   .348927
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .001154469    -.000764049    -.001757629
    2          7           -.000672778    -.001944461     .001488565
    3          1            .000044834    -.000080529     .001099745
    4          7           -.001631693     .001323892    -.000621495
    5          6           -.000173574     .002121682     .001081521
    6          1           -.000766585    -.002832737    -.001179220
    7          6            .000574157    -.001442735    -.000137428
    8          6           -.001170884     .001566972    -.000649237
    9          6            .002702584     .001516172     .000595668
   10          6            .000883926     .000018444     .000271512
   11          6            .000056054    -.000126380    -.000730574
   12          1            .000285125     .000193403    -.000169782
   13          1            .000259117     .000274166    -.000182588
   14          1           -.000434098    -.000087391    -.000283499
   15          1            .000011818    -.000155298     .000476278
   16          7           -.004198424    -.000069076     .002649723
   17          8           -.000677708     .000252193    -.004730663
   18          8            .003753659     .000235732     .002779103
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .004730663 RMS      .001499978
 Internal  Forces:  Max      .004378565 RMS      .001274788

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  10 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  7  9 10
 Trust test= 2.29D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00000    .00196    .01961    .02057    .02080
     Eigenvalues ---     .02085    .02100    .02105    .02109    .02128
     Eigenvalues ---     .02133    .02209    .03615    .04858    .06140
     Eigenvalues ---     .14756    .15935    .15997    .16000    .16003
     Eigenvalues ---     .17107    .18694    .22005    .22766    .23735
     Eigenvalues ---     .24786    .24971    .25000    .25452    .30071
     Eigenvalues ---     .35326    .35359    .35373    .35500    .35836
     Eigenvalues ---     .36149    .40917    .41552    .42420    .44922
     Eigenvalues ---     .45388    .45629    .48356    .55544    .73550
     Eigenvalues ---     .98852    .99854  15.791831000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.95265764D-03.
 Skip linear search -- no minimum in search direction.
 Maximum step size (    .600) exceeded in Quadratic search.
    -- Step size scaled by    .604
 Iteration  1 RMS(Cart)=   .14622394 RMS(Int)=   .01029812
 Iteration  2 RMS(Cart)=   .01445678 RMS(Int)=   .00167034
 Iteration  3 RMS(Cart)=   .00337263 RMS(Int)=   .00046006
 Iteration  4 RMS(Cart)=   .00067324 RMS(Int)=   .00012664
 Iteration  5 RMS(Cart)=   .00016392 RMS(Int)=   .00008739
 Iteration  6 RMS(Cart)=   .00003326 RMS(Int)=   .00008498
 Iteration  7 RMS(Cart)=   .00000818 RMS(Int)=   .00008481
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91024    .00205    .00000   -.00472   -.00472   1.90551
    R2        1.91147    .00096    .00000   -.00400   -.00400   1.90747
    R3        2.58202    .00254    .00000   -.01039   -.01040   2.57162
    R4        2.72026    .00419    .00000   -.02211   -.02211   2.69815
    R5        1.91392    .00155    .00000   -.01039   -.01039   1.90352
    R6        2.66130    .00144    .00000   -.00081   -.00079   2.66051
    R7        2.65995    .00289    .00000   -.00111   -.00109   2.65886
    R8        2.65382   -.00047    .00000    .00416    .00414   2.65796
    R9        2.62741   -.00067    .00000   -.00182   -.00182   2.62559
   R10        2.65290   -.00014    .00000    .00266    .00264   2.65553
   R11        2.62748   -.00063    .00000   -.00017   -.00016   2.62731
   R12        2.08298   -.00016    .00000    .00115    .00115   2.08413
   R13        2.08337   -.00021    .00000    .00149    .00149   2.08486
   R14        2.08806   -.00049    .00000    .00409    .00409   2.09216
   R15        2.08781   -.00048    .00000    .00429    .00429   2.09210
   R16        2.80750   -.00025    .00000   -.00812   -.00812   2.79938
   R17        2.26866    .00438    .00000   -.00289   -.00289   2.26577
   R18        2.26862    .00424    .00000   -.00260   -.00260   2.26602
    A1        1.86742    .00020    .00000   -.00871   -.00868   1.85873
    A2        1.96707    .00143    .00000   -.00892   -.00891   1.95816
    A3        1.88219   -.00053    .00000    .01295    .01297   1.89516
    A4        2.05915    .00340    .00000    .00166    .00149   2.06063
    A5        1.88995   -.00243    .00000    .03469    .03452   1.92447
    A6        1.88993    .00098    .00000    .00098    .00062   1.89055
    A7        2.12983   -.00055    .00000   -.00075   -.00099   2.12884
    A8        2.07181    .00135    .00000    .00212    .00187   2.07368
    A9        2.07972   -.00079    .00000   -.00347   -.00359   2.07612
   A10        2.10370    .00004    .00000    .00245    .00249   2.10619
   A11        2.08784   -.00022    .00000    .00479    .00479   2.09262
   A12        2.10367    .00092    .00000   -.01059   -.01061   2.09307
   A13        2.10712    .00000    .00000    .00040    .00044   2.10756
   A14        2.08428    .00005    .00000    .00637    .00637   2.09065
   A15        2.09916    .00029    .00000   -.00196   -.00200   2.09716
   A16        2.07679   -.00029    .00000    .00143    .00139   2.07817
   A17        2.09626    .00032    .00000   -.00394   -.00397   2.09229
   A18        2.08312   -.00036    .00000    .00139    .00136   2.08448
   A19        2.09793    .00003    .00000   -.00237   -.00238   2.09555
   A20        2.09742    .00019    .00000   -.00241   -.00242   2.09500
   A21        2.09865   -.00002    .00000   -.00299   -.00300   2.09564
   A22        2.10023   -.00003    .00000   -.00345   -.00347   2.09676
   A23        2.09011   -.00054    .00000    .00528    .00529   2.09540
   A24        2.08940   -.00038    .00000    .00531    .00532   2.09472
   A25        2.07719   -.00082    .00000    .00374    .00353   2.08073
   A26        2.07761   -.00089    .00000    .00398    .00378   2.08138
   A27        2.12799    .00179    .00000   -.00873   -.00893   2.11906
    D1        -.49358   -.00132    .00000   -.06631   -.06646   -.56004
    D2        1.56370   -.00057    .00000   -.07393   -.07410   1.48960
    D3        1.65925    .00047    .00000   -.03413   -.03396   1.62529
    D4       -2.56665    .00121    .00000   -.04176   -.04161  -2.60826
    D5        1.78461    .00130    .00000    .33276    .33275   2.11736
    D6        -.36823    .00123    .00000    .28366    .28373   -.08450
    D7       -1.42250    .00150    .00000    .29498    .29492  -1.12758
    D8        2.70784    .00143    .00000    .24589    .24590   2.95374
    D9       -3.21058    .00017    .00000   -.03009   -.03005  -3.24062
   D10        -.00317   -.00011    .00000    .00764    .00764    .00446
   D11        -.05276    .00009    .00000   -.02023   -.02019   -.07296
   D12       -3.12854   -.00019    .00000    .01750    .01749  -3.11105
   D13        3.20518   -.00011    .00000    .02804    .02805   3.23323
   D14        -.00002    .00009    .00000   -.00853   -.00853   -.00855
   D15         .04752   -.00006    .00000    .02074    .02075    .06827
   D16        3.12551    .00014    .00000   -.01583   -.01583   3.10968
   D17         .00719   -.00016    .00000    .00808    .00807    .01526
   D18        3.14825   -.00018    .00000    .00873    .00873   3.15698
   D19        3.14956    .00001    .00000    .00281    .00280   3.15236
   D20         .00744   -.00001    .00000    .00345    .00345    .01089
   D21        -.00199    .00005    .00000    .00073    .00071   -.00128
   D22        3.15554   -.00001    .00000    .00802    .00803   3.16357
   D23        3.13882   -.00012    .00000    .00600    .00598   3.14481
   D24         .01317   -.00018    .00000    .01330    .01330    .02647
   D25        -.01031    .00013    .00000   -.00897   -.00897   -.01929
   D26       -3.15138    .00015    .00000   -.00962   -.00963  -3.16100
   D27       -3.14363    .00002    .00000    .00020    .00022  -3.14341
   D28        -.00150    .00004    .00000   -.00045   -.00044   -.00194
   D29         .00829    .00000    .00000    .00108    .00111    .00940
   D30        3.13386    .00008    .00000   -.00868   -.00867   3.12520
   D31        3.14159    .00011    .00000   -.00810   -.00808   3.13351
   D32        -.01602    .00019    .00000   -.01787   -.01786   -.03388
   D33        3.16016   -.00150    .00000    .02057    .02056   3.18072
   D34         .01804   -.00152    .00000    .02121    .02121    .03925
   D35        -.01115    .00154    .00000   -.01698   -.01699   -.02813
   D36        3.12992    .00152    .00000   -.01635   -.01634   3.11359
         Item               Value     Threshold  Converged?
 Maximum Force             .004379      .000450     NO 
 RMS     Force             .001275      .000300     NO 
 Maximum Displacement      .543794      .001800     NO 
 RMS     Displacement      .146279      .001200     NO 
 Predicted change in Energy=-5.146551D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .159055   -3.775204     .240491
    2          7           -.620268   -3.774604     .880363
    3          1           -.227646   -3.771966    1.810258
    4          7          -1.402490   -2.670344     .736717
    5          6           -.775688   -1.449927     .341353
    6          1          -2.158717   -2.859095     .098635
    7          6            .336219    1.057100    -.263048
    8          6          -1.153544    -.762386    -.827683
    9          6            .159856    -.856161    1.208461
   10          6            .711838     .384340     .913658
   11          6           -.609888     .481472   -1.128064
   12          1          -1.906686   -1.196136   -1.506631
   13          1            .444125   -1.367577    2.143784
   14          1           1.449389     .840385    1.601962
   15          1           -.908596    1.009666   -2.054039
   16          7            .937127    2.370899    -.590612
   17          8            .576350    2.949986   -1.576557
   18          8           1.721358    2.862956     .171468
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.008355    .000000
  3  H    1.616699   1.009388    .000000
  4  N    1.976202   1.360843   1.935541    .000000
  5  C    2.508152   2.391403   2.801767   1.427799    .000000
  6  H    2.496286   1.953479   2.737156   1.007301   1.989331
  7  C    4.861697   5.056443   5.285491   4.232786   2.808349
  8  C    3.455573   3.503607   4.107748   2.479844   1.407882
  9  C    3.075349   3.038675   3.002371   2.440230   1.407010
 10  C    4.249768   4.367200   4.354469   3.719246   2.429980
 11  C    4.536904   4.706173   5.183780   3.746941   2.432483
 12  H    3.737822   3.741805   4.522812   2.731321   2.181424
 13  H    3.082280   2.919408   2.518650   2.662147   2.177954
 14  H    4.982190   5.109041   4.912190   4.605114   3.433021
 15  H    5.412922   5.619883   6.185506   4.644860   3.435865
 16  N    6.250657   6.508183   6.697437   5.713995   4.289639
 17  O    6.978823   7.258682   7.569780   6.391804   4.986544
 18  O    6.819877   7.074104   7.106788   6.379290   4.986488
              6          7          8          9         10
  6  H     .000000
  7  C    4.657479    .000000
  8  C    2.502924   2.418416    .000000
  9  C    3.258717   2.420126   2.424808    .000000
 10  C    4.407292   1.406532   2.797660   1.389402    .000000
 11  C    3.881114   1.405247   1.390314   2.800199   2.434137
 12  H    2.325044   3.413824   1.102875   3.428980   3.900305
 13  H    3.630709   3.418120   3.427597   1.103261   2.157335
 14  H    5.381875   2.182745   3.904780   2.167027   1.107122
 15  H    4.600448   2.181620   2.168898   3.907276   3.438614
 16  N    6.116547   1.481369   3.774200   3.775544   2.501999
 17  O    6.635683   2.316460   4.163539   4.734612   3.577997
 18  O    6.913910   2.317009   4.733547   4.164790   2.777321
             11         12         13         14         15
 11  C     .000000
 12  H    2.153919    .000000
 13  H    3.903192   4.345254    .000000
 14  H    3.438384   5.007395   2.485804    .000000
 15  H    1.107089   2.482217   5.010275   4.353745    .000000
 16  N    2.500409   4.652967   4.657916   2.722549   2.720527
 17  O    2.775224   4.833290   5.700857   3.913515   2.489558
 18  O    3.577004   5.696925   4.839294   2.492203   3.912062
             16         17         18
 16  N     .000000
 17  O    1.198994    .000000
 18  O    1.199127   2.091461    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.479269    -.325505    1.458158
    2          7           3.872478    -.359828     .530264
    3          1           3.961395   -1.336797     .292586
    4          7           3.069568     .239269    -.390774
    5          6           1.657245     .182735    -.188884
    6          1           3.334101    1.203953    -.509360
    7          6          -1.140536     .008431    -.018997
    8          6            .873135    1.346577    -.075852
    9          6           1.016401   -1.069288    -.226729
   10          6           -.367550   -1.160013    -.143750
   11          6           -.512571    1.265371     .002882
   12          1           1.352727    2.339712    -.073425
   13          1           1.613851   -1.989151    -.345434
   14          1           -.860580   -2.150907    -.171516
   15          1          -1.118747    2.186735     .099251
   16          7          -2.614953    -.085387     .089396
   17          8          -3.262273     .921761     .154347
   18          8          -3.138778   -1.162922     .040093
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5560175       .5641568       .4970562
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.6147277052 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    411.241704 Diff= 3.68D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.06D-01 DiagD=T ESCF=     50.567116 Diff=-3.61D+01 RMSDP= 1.04D-02.
 It=  3 PL= 3.16D-02 DiagD=T ESCF=     25.600361 Diff=-2.50D+00 RMSDP= 5.43D-03.
 It=  4 PL= 1.06D-02 DiagD=F ESCF=     21.130213 Diff=-4.47D-01 RMSDP= 8.07D-04.
 It=  5 PL= 6.64D-03 DiagD=F ESCF=     22.417752 Diff= 1.29D-01 RMSDP= 4.43D-04.
 It=  6 PL= 3.93D-03 DiagD=F ESCF=     22.389517 Diff=-2.82D-03 RMSDP= 6.46D-04.
 It=  7 PL= 3.12D-04 DiagD=F ESCF=     22.352724 Diff=-3.68D-03 RMSDP= 3.48D-05.
 It=  8 PL= 2.07D-04 DiagD=F ESCF=     22.374408 Diff= 2.17D-03 RMSDP= 1.81D-05.
 It=  9 PL= 1.23D-04 DiagD=F ESCF=     22.374361 Diff=-4.65D-06 RMSDP= 2.57D-05.
 It= 10 PL= 2.07D-05 DiagD=F ESCF=     22.374306 Diff=-5.49D-06 RMSDP= 2.23D-06.
 It= 11 PL= 1.15D-05 DiagD=F ESCF=     22.374339 Diff= 3.28D-06 RMSDP= 1.15D-06.
 It= 12 PL= 7.47D-06 DiagD=F ESCF=     22.374339 Diff=-1.90D-08 RMSDP= 1.60D-06.
 Energy=     .082225779977 NIter=  13.
 Dipole moment=  1.641597   .066090   .400572
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .003634513    -.001879110    -.003551015
    2          7           -.001786015    -.008263975     .000546333
    3          1           -.000882945     .000593947     .003537500
    4          7           -.002405262     .004424859    -.000574079
    5          6           -.001296725     .007518430     .002665564
    6          1           -.002960792    -.007678355    -.002116082
    7          6           -.000376893    -.006918669     .000580638
    8          6           -.002190630     .003387124    -.002465377
    9          6            .006219009     .004253398     .002369906
   10          6            .002810925     .001150415     .000425854
   11          6            .000556721     .000525438    -.002542466
   12          1            .000950589     .000495627    -.000404169
   13          1            .000916301     .001299826    -.000553234
   14          1           -.001522797    -.000434609    -.001088312
   15          1            .000173088    -.000692312     .001773443
   16          7           -.008196677     .001191588     .005832862
   17          8           -.002675242     .001077880    -.011248566
   18          8            .009032832    -.000051503     .006811201
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .011248566 RMS      .003859770
 Internal  Forces:  Max      .012277523 RMS      .003415204

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  11 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11
 Trust test= 1.80D+02 RLast= 6.00D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00000    .00196    .01972    .02058    .02080
     Eigenvalues ---     .02085    .02100    .02105    .02109    .02128
     Eigenvalues ---     .02133    .02209    .03466    .04860    .06155
     Eigenvalues ---     .14836    .15934    .15994    .15998    .16002
     Eigenvalues ---     .17124    .18705    .22005    .22753    .23716
     Eigenvalues ---     .24721    .24967    .25000    .25432    .29997
     Eigenvalues ---     .35326    .35359    .35373    .35499    .35835
     Eigenvalues ---     .36146    .40920    .41538    .42414    .44923
     Eigenvalues ---     .45388    .45630    .48361    .55542    .73546
     Eigenvalues ---     .98852    .99869  15.791151000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.56062822D-04.
 Quartic linear search produced a step of   .27410.
 Iteration  1 RMS(Cart)=   .00833784 RMS(Int)=   .00005256
 Iteration  2 RMS(Cart)=   .00005486 RMS(Int)=   .00002751
 Iteration  3 RMS(Cart)=   .00000081 RMS(Int)=   .00002750
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90551    .00506   -.00129    .00184    .00055   1.90606
    R2        1.90747    .00292   -.00110    .00148    .00038   1.90785
    R3        2.57162    .00836   -.00285    .00412    .00127   2.57289
    R4        2.69815    .01228   -.00606    .00394   -.00212   2.69603
    R5        1.90352    .00500   -.00285    .00296    .00011   1.90364
    R6        2.66051    .00391   -.00022    .00104    .00083   2.66134
    R7        2.65886    .00804   -.00030    .00359    .00330   2.66216
    R8        2.65796   -.00226    .00113   -.00077    .00036   2.65832
    R9        2.62559   -.00185   -.00050    .00005   -.00045   2.62514
   R10        2.65553   -.00131    .00072    .00019    .00090   2.65643
   R11        2.62731   -.00205   -.00004   -.00107   -.00112   2.62619
   R12        2.08413   -.00060    .00032   -.00046   -.00014   2.08399
   R13        2.08486   -.00084    .00041   -.00044   -.00003   2.08483
   R14        2.09216   -.00187    .00112   -.00094    .00019   2.09234
   R15        2.09210   -.00186    .00118   -.00097    .00021   2.09230
   R16        2.79938    .00091   -.00223    .00087   -.00135   2.79803
   R17        2.26577    .01058   -.00079    .00197    .00118   2.26695
   R18        2.26602    .01022   -.00071    .00189    .00118   2.26720
    A1        1.85873    .00110   -.00238    .00299    .00061   1.85935
    A2        1.95816    .00326   -.00244    .00061   -.00182   1.95634
    A3        1.89516   -.00254    .00355   -.00229    .00127   1.89643
    A4        2.06063    .00924    .00041    .00594    .00630   2.06693
    A5        1.92447   -.00754    .00946   -.01292   -.00351   1.92096
    A6        1.89055    .00266    .00017    .00142    .00149   1.89205
    A7        2.12884   -.00278   -.00027   -.00746   -.00780   2.12103
    A8        2.07368    .00486    .00051    .00877    .00922   2.08290
    A9        2.07612   -.00200   -.00098   -.00016   -.00117   2.07495
   A10        2.10619   -.00031    .00068   -.00085   -.00016   2.10603
   A11        2.09262   -.00077    .00131   -.00056    .00075   2.09337
   A12        2.09307    .00337   -.00291    .00218   -.00074   2.09233
   A13        2.10756   -.00004    .00012    .00050    .00063   2.10820
   A14        2.09065   -.00024    .00175   -.00105    .00069   2.09134
   A15        2.09716    .00076   -.00055   -.00031   -.00088   2.09628
   A16        2.07817   -.00071    .00038   -.00006    .00031   2.07848
   A17        2.09229    .00163   -.00109    .00501    .00391   2.09620
   A18        2.08448   -.00132    .00037   -.00419   -.00383   2.08065
   A19        2.09555    .00017   -.00065    .00025   -.00040   2.09515
   A20        2.09500    .00059   -.00066    .00030   -.00036   2.09464
   A21        2.09564    .00012   -.00082    .00076   -.00007   2.09558
   A22        2.09676    .00012   -.00095    .00035   -.00060   2.09615
   A23        2.09540   -.00188    .00145   -.00124    .00021   2.09561
   A24        2.09472   -.00149    .00146   -.00094    .00052   2.09524
   A25        2.08073   -.00223    .00097   -.00138   -.00051   2.08022
   A26        2.08138   -.00243    .00104   -.00150   -.00056   2.08083
   A27        2.11906    .00506   -.00245    .00254    .00000   2.11905
    D1        -.56004   -.00294   -.01822    .02704    .00879   -.55125
    D2        1.48960   -.00127   -.02031    .02963    .00928   1.49888
    D3        1.62529    .00156   -.00931    .02217    .01290   1.63819
    D4       -2.60826    .00323   -.01141    .02476    .01339  -2.59487
    D5        2.11736    .00083    .09121   -.09136   -.00015   2.11721
    D6        -.08450    .00150    .07777   -.07948   -.00169   -.08619
    D7       -1.12758    .00157    .08084   -.07824    .00259  -1.12500
    D8        2.95374    .00223    .06740   -.06636    .00104   2.95478
    D9       -3.24062    .00080   -.00824    .01232    .00409  -3.23654
   D10         .00446   -.00033    .00209   -.00133    .00076    .00522
   D11        -.07296    .00045   -.00553    .00644    .00090   -.07205
   D12       -3.11105   -.00068    .00479   -.00721   -.00242  -3.11347
   D13        3.23323   -.00035    .00769   -.00837   -.00069   3.23253
   D14        -.00855    .00030   -.00234    .00389    .00155   -.00700
   D15         .06827   -.00025    .00569   -.00986   -.00419    .06409
   D16        3.10968    .00040   -.00434    .00240   -.00194   3.10773
   D17         .01526   -.00040    .00221   -.00075    .00146    .01672
   D18        3.15698   -.00045    .00239   -.00035    .00205   3.15902
   D19        3.15236    .00000    .00077   -.00198   -.00122   3.15114
   D20         .01089   -.00005    .00095   -.00157   -.00063    .01027
   D21        -.00128    .00009    .00020   -.00284   -.00265   -.00393
   D22        3.16357   -.00005    .00220   -.00148    .00071   3.16428
   D23        3.14481   -.00031    .00164   -.00162    .00002   3.14482
   D24         .02647   -.00045    .00365   -.00026    .00338    .02985
   D25        -.01929    .00036   -.00246    .00328    .00082   -.01846
   D26       -3.16100    .00040   -.00264    .00287    .00023  -3.16077
   D27       -3.14341    .00004    .00006   -.00070   -.00064  -3.14405
   D28        -.00194    .00009   -.00012   -.00111   -.00123   -.00317
   D29         .00940   -.00003    .00031   -.00224   -.00193    .00747
   D30        3.12520    .00034   -.00238    .00357    .00120   3.12640
   D31        3.13351    .00028   -.00221    .00174   -.00046   3.13305
   D32        -.03388    .00065   -.00490    .00756    .00267   -.03121
   D33        3.18072   -.00335    .00564    .00204    .00768   3.18840
   D34         .03925   -.00339    .00581    .00245    .00827    .04752
   D35        -.02813    .00340   -.00466   -.00353   -.00819   -.03632
   D36        3.11359    .00335   -.00448   -.00313   -.00760   3.10599
         Item               Value     Threshold  Converged?
 Maximum Force             .012278      .000450     NO 
 RMS     Force             .003415      .000300     NO 
 Maximum Displacement      .036559      .001800     NO 
 RMS     Displacement      .008343      .001200     NO 
 Predicted change in Energy=-8.047550D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .163781   -3.779144     .247173
    2          7           -.623277   -3.781188     .877965
    3          1           -.242187   -3.791211    1.812815
    4          7          -1.396991   -2.670051     .734892
    5          6           -.767553   -1.449270     .349006
    6          1          -2.152133   -2.854912     .094297
    7          6            .342454    1.058978    -.260627
    8          6          -1.147285    -.762536    -.820424
    9          6            .170436    -.852632    1.214335
   10          6            .719388     .388371     .917114
   11          6           -.604232     .480222   -1.123696
   12          1          -1.899714   -1.198743   -1.498466
   13          1            .458182   -1.358115    2.151800
   14          1           1.458044     .845952    1.603367
   15          1           -.904876    1.006424   -2.050310
   16          7            .942311    2.371674    -.591286
   17          8            .574028    2.952215   -1.574354
   18          8           1.721085    2.869193     .173822
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.008644    .000000
  3  H    1.617464   1.009591    .000000
  4  N    1.975845   1.361517   1.937134    .000000
  5  C    2.511188   2.395507   2.811305   1.426677    .000000
  6  H    2.498206   1.951800   2.734566   1.007360   1.989414
  7  C    4.867978   5.065198   5.307099   4.233484   2.809818
  8  C    3.458117   3.503051   4.114124   2.473858   1.408320
  9  C    3.082193   3.052796   3.027157   2.447387   1.408756
 10  C    4.257428   4.380582   4.381302   3.723736   2.431185
 11  C    4.539969   4.708144   5.196086   3.742597   2.432789
 12  H    3.736808   3.734399   4.520272   2.721280   2.181216
 13  H    3.094456   2.943381   2.554483   2.677773   2.181926
 14  H    4.990580   5.125283   4.943474   4.611698   3.434348
 15  H    5.414990   5.619192   6.195174   4.638533   3.435987
 16  N    6.256331   6.516707   6.720408   5.714024   4.290384
 17  O    6.985517   7.265405   7.590317   6.389632   4.987205
 18  O    6.828687   7.086566   7.134544   6.381256   4.987297
              6          7          8          9         10
  6  H     .000000
  7  C    4.654833    .000000
  8  C    2.494889   2.418803    .000000
  9  C    3.264650   2.420611   2.425850    .000000
 10  C    4.409257   1.406722   2.797873   1.389164    .000000
 11  C    3.873322   1.405725   1.389722   2.800535   2.434196
 12  H    2.311602   3.414215   1.102800   3.429956   3.900468
 13  H    3.645197   3.416949   3.430212   1.103246   2.154737
 14  H    5.385821   2.182750   3.905091   2.166673   1.107221
 15  H    4.589652   2.182099   2.168087   3.907721   3.438869
 16  N    6.112513   1.480653   3.773882   3.775209   2.501691
 17  O    6.628655   2.315998   4.163016   4.734610   3.577965
 18  O    6.911840   2.316517   4.733448   4.164032   2.776754
             11         12         13         14         15
 11  C     .000000
 12  H    2.153520    .000000
 13  H    3.903470   4.348507    .000000
 14  H    3.438549   5.007663   2.481616    .000000
 15  H    1.107199   2.481330   5.010658   4.354136    .000000
 16  N    2.500570   4.652737   4.655129   2.722189   2.721168
 17  O    2.775273   4.832764   5.698823   3.913533   2.489938
 18  O    3.577407   5.696915   4.835024   2.491244   3.913099
             16         17         18
 16  N     .000000
 17  O    1.199618    .000000
 18  O    1.199752   2.092547    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.485508    -.328549    1.455836
    2          7           3.880770    -.351851     .528158
    3          1           3.985740   -1.326081     .284986
    4          7           3.068392     .241062    -.389569
    5          6           1.657236     .175854    -.190087
    6          1           3.328523    1.206962    -.508494
    7          6          -1.142182     .007575    -.016820
    8          6            .874688    1.341393    -.078271
    9          6           1.012289   -1.076120    -.224712
   10          6           -.371681   -1.162731    -.141639
   11          6           -.510437    1.263186     .003212
   12          1           1.356726    2.333260    -.076088
   13          1           1.603401   -1.999965    -.344080
   14          1           -.867167   -2.152579    -.166825
   15          1          -1.114059    2.186417     .098988
   16          7          -2.615901    -.082769     .094190
   17          8          -3.261280     .926848     .151125
   18          8          -3.142591   -1.159286     .038392
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5596059       .5633777       .4964498
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.5056301879 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    385.169714 Diff= 3.42D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     45.750328 Diff=-3.39D+01 RMSDP= 9.35D-03.
 It=  3 PL= 3.13D-02 DiagD=T ESCF=     24.604333 Diff=-2.11D+00 RMSDP= 4.42D-03.
 It=  4 PL= 5.15D-03 DiagD=F ESCF=     21.452422 Diff=-3.15D-01 RMSDP= 5.47D-04.
 It=  5 PL= 3.10D-03 DiagD=F ESCF=     22.372413 Diff= 9.20D-02 RMSDP= 2.85D-04.
 It=  6 PL= 1.93D-03 DiagD=F ESCF=     22.360597 Diff=-1.18D-03 RMSDP= 3.82D-04.
 It=  7 PL= 2.70D-04 DiagD=F ESCF=     22.347246 Diff=-1.34D-03 RMSDP= 2.29D-05.
 It=  8 PL= 1.59D-04 DiagD=F ESCF=     22.354642 Diff= 7.40D-04 RMSDP= 1.18D-05.
 It=  9 PL= 9.76D-05 DiagD=F ESCF=     22.354621 Diff=-2.06D-06 RMSDP= 1.56D-05.
 It= 10 PL= 1.15D-05 DiagD=F ESCF=     22.354599 Diff=-2.22D-06 RMSDP= 1.34D-06.
 It= 11 PL= 7.15D-06 DiagD=F ESCF=     22.354611 Diff= 1.20D-06 RMSDP= 7.26D-07.
 It= 12 PL= 4.58D-06 DiagD=F ESCF=     22.354611 Diff=-6.92D-09 RMSDP= 1.15D-06.
 Energy=     .082153279689 NIter=  13.
 Dipole moment=  1.655265   .052304   .405984
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .003558746    -.001904197    -.003246911
    2          7           -.001595699    -.006929660     .000279235
    3          1           -.000980507     .000786804     .003308154
    4          7           -.001922301     .003245769     .001049364
    5          6            .000109686     .008038949     .002653622
    6          1           -.003036292    -.007355303    -.002137673
    7          6           -.000363018    -.007854335     .000222525
    8          6           -.001752745     .003428022    -.002320368
    9          6            .004387913     .002954811     .001748898
   10          6            .002938030     .001200177    -.000036131
   11          6            .000825453     .001347101    -.002438583
   12          1            .000821000     .000598305    -.000511639
   13          1            .000548491     .000723074    -.000908325
   14          1           -.001602645    -.000425695    -.001071537
   15          1            .000275312    -.000669260     .001806377
   16          7           -.009355335     .003219904     .006616799
   17          8           -.001546934     .000282584    -.010394103
   18          8            .008690845    -.000687048     .005380298
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .010394103 RMS      .003712591
 Internal  Forces:  Max      .011954099 RMS      .003084898

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  12 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10 11 12
 Trust test= 9.01D-01 RLast= 3.36D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00142    .00202    .00512    .01990    .02059
     Eigenvalues ---     .02080    .02089    .02105    .02112    .02125
     Eigenvalues ---     .02143    .02171    .02209    .04434    .05693
     Eigenvalues ---     .14346    .15766    .15905    .15984    .16014
     Eigenvalues ---     .16257    .19146    .20757    .21915    .23076
     Eigenvalues ---     .24081    .24999    .25019    .26276    .29355
     Eigenvalues ---     .34519    .35332    .35374    .35388    .35846
     Eigenvalues ---     .36149    .40228    .40887    .42004    .43853
     Eigenvalues ---     .45310    .47286    .51918    .55300    .73726
     Eigenvalues ---     .97660    .98887   6.902921000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.70905694D-03.
 Quartic linear search produced a step of   .16620.
 Iteration  1 RMS(Cart)=   .10063374 RMS(Int)=   .00828750
 Iteration  2 RMS(Cart)=   .01331133 RMS(Int)=   .00302055
 Iteration  3 RMS(Cart)=   .00319926 RMS(Int)=   .00229231
 Iteration  4 RMS(Cart)=   .00074165 RMS(Int)=   .00223934
 Iteration  5 RMS(Cart)=   .00017411 RMS(Int)=   .00224405
 Iteration  6 RMS(Cart)=   .00004267 RMS(Int)=   .00224363
 Iteration  7 RMS(Cart)=   .00000952 RMS(Int)=   .00224323
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90606    .00480    .00009    .01527    .01535   1.92141
    R2        1.90785    .00269    .00006   -.01634   -.01627   1.89158
    R3        2.57289    .00716    .00021   -.05424   -.05404   2.51885
    R4        2.69603    .01195   -.00035   -.05839   -.05875   2.63728
    R5        1.90364    .00499    .00002   -.02715   -.02713   1.87650
    R6        2.66134    .00424    .00014    .01120    .01122   2.67256
    R7        2.66216    .00511    .00055    .02277    .02321   2.68537
    R8        2.65832   -.00237    .00006    .02505    .02523   2.68355
    R9        2.62514   -.00167   -.00007   -.01182   -.01190   2.61324
   R10        2.65643   -.00193    .00015    .02880    .02906   2.68550
   R11        2.62619   -.00161   -.00019   -.01436   -.01455   2.61164
   R12        2.08399   -.00048   -.00002    .00398    .00395   2.08794
   R13        2.08483   -.00096    .00000    .00877    .00877   2.09360
   R14        2.09234   -.00191    .00003    .02157    .02160   2.11394
   R15        2.09230   -.00190    .00003    .02218    .02222   2.11452
   R16        2.79803    .00124   -.00023   -.06846   -.06869   2.72934
   R17        2.26695    .00913    .00020    .01573    .01593   2.28288
   R18        2.26720    .00879    .00020    .01615    .01635   2.28355
    A1        1.85935    .00105    .00010   -.01901   -.01970   1.83965
    A2        1.95634    .00344   -.00030   -.00858   -.00926   1.94708
    A3        1.89643   -.00291    .00021    .09740    .09721   1.99364
    A4        2.06693    .00752    .00105    .06505    .06014   2.12707
    A5        1.92096   -.00669   -.00058    .10961    .10285   2.02381
    A6        1.89205    .00297    .00025    .00717   -.00304   1.88901
    A7        2.12103   -.00044   -.00130   -.03512   -.03631   2.08472
    A8        2.08290    .00213    .00153    .06565    .06732   2.15022
    A9        2.07495   -.00163   -.00019   -.03035   -.03078   2.04417
   A10        2.10603   -.00012   -.00003    .01346    .01326   2.11928
   A11        2.09337   -.00073    .00012    .03039    .03063   2.12400
   A12        2.09233    .00329   -.00012   -.06031   -.06020   2.03213
   A13        2.10820   -.00022    .00011    .00856    .00854   2.11674
   A14        2.09134   -.00057    .00011    .03818    .03840   2.12974
   A15        2.09628    .00099   -.00015   -.01104   -.01112   2.08516
   A16        2.07848   -.00077    .00005    .00246    .00257   2.08105
   A17        2.09620    .00077    .00065    .00339    .00402   2.10022
   A18        2.08065   -.00064   -.00064   -.01735   -.01799   2.06266
   A19        2.09515    .00016   -.00007   -.01607   -.01620   2.07895
   A20        2.09464    .00057   -.00006   -.01436   -.01449   2.08015
   A21        2.09558    .00020   -.00001   -.01842   -.01848   2.07710
   A22        2.09615    .00038   -.00010   -.01969   -.01985   2.07630
   A23        2.09561   -.00177    .00004    .03017    .03010   2.12571
   A24        2.09524   -.00152    .00009    .03013    .03011   2.12535
   A25        2.08022   -.00191   -.00008    .02007    .01272   2.09294
   A26        2.08083   -.00210   -.00009    .02096    .01360   2.09443
   A27        2.11905    .00461    .00000   -.02427   -.03156   2.08749
    D1        -.55125   -.00275    .00146   -.15543   -.15827   -.70952
    D2        1.49888   -.00127    .00154   -.12225   -.12437   1.37451
    D3        1.63819    .00152    .00214    .01023    .01603   1.65422
    D4       -2.59487    .00301    .00222    .04341    .04993  -2.54494
    D5        2.11721    .00104   -.00003    .28488    .28443   2.40165
    D6        -.08619    .00157   -.00028    .07267    .07283   -.01336
    D7       -1.12500    .00172    .00043    .28540    .28539   -.83961
    D8        2.95478    .00225    .00017    .07319    .07378   3.02856
    D9       -3.23654    .00054    .00068    .01984    .02040  -3.21614
   D10         .00522   -.00035    .00013    .01393    .01391    .01913
   D11        -.07205    .00032    .00015    .02096    .02102   -.05103
   D12       -3.11347   -.00057   -.00040    .01505    .01453  -3.09894
   D13        3.23253   -.00046   -.00012   -.00512   -.00531   3.22722
   D14        -.00700    .00026    .00026   -.00508   -.00487   -.01187
   D15         .06409   -.00023   -.00070   -.02707   -.02792    .03616
   D16        3.10773    .00050   -.00032   -.02704   -.02749   3.08025
   D17         .01672   -.00045    .00024    .00558    .00583    .02255
   D18        3.15902   -.00051    .00034    .00625    .00657   3.16560
   D19        3.15114    .00002   -.00020   -.00119   -.00140   3.14974
   D20         .01027   -.00004   -.00010   -.00052   -.00066    .00960
   D21        -.00393    .00016   -.00044   -.00492   -.00533   -.00926
   D22        3.16428   -.00010    .00012    .01653    .01649   3.18077
   D23        3.14482   -.00030    .00000    .00185    .00192   3.14674
   D24         .02985   -.00056    .00056    .02330    .02374    .05359
   D25        -.01846    .00035    .00014    .00307    .00318   -.01528
   D26       -3.16077    .00042    .00004    .00240    .00244  -3.15833
   D27       -3.14405    .00005   -.00011   -.00212   -.00230  -3.14635
   D28        -.00317    .00012   -.00020   -.00279   -.00304   -.00621
   D29         .00747    .00001   -.00032   -.01257   -.01299   -.00552
   D30        3.12640    .00025    .00020   -.01385   -.01379   3.11261
   D31        3.13305    .00031   -.00008   -.00737   -.00750   3.12555
   D32        -.03121    .00056    .00044   -.00866   -.00830   -.03950
   D33        3.18840   -.00410    .00128   -.10970   -.10870   3.07970
   D34         .04752   -.00417    .00137   -.10899   -.10788   -.06036
   D35        -.03632    .00417   -.00136    .11431    .11321    .07689
   D36        3.10599    .00411   -.00126    .11502    .11403   3.22002
         Item               Value     Threshold  Converged?
 Maximum Force             .011954      .000450     NO 
 RMS     Force             .003085      .000300     NO 
 Maximum Displacement      .381678      .001800     NO 
 RMS     Displacement      .098757      .001200     NO 
 Predicted change in Energy=-4.554183D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .207077   -3.864919     .449627
    2          7           -.658289   -3.776425     .976058
    3          1           -.383888   -3.764144    1.938614
    4          7          -1.357597   -2.708298     .592979
    5          6           -.742559   -1.488664     .306818
    6          1          -2.059124   -2.870480    -.090841
    7          6            .332126    1.112950    -.252887
    8          6          -1.162353    -.746088    -.821226
    9          6            .217930    -.882338    1.160734
   10          6            .730600     .373599     .892184
   11          6           -.641444     .505257   -1.090984
   12          1          -1.937646   -1.163246   -1.488822
   13          1            .540788   -1.391477    2.090224
   14          1           1.488885     .813276    1.587215
   15          1           -.989960    1.052206   -2.002820
   16          7            .887841    2.412305    -.551012
   17          8            .572477    2.983647   -1.567619
   18          8           1.772095    2.863810     .137808
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.016769    .000000
  3  H    1.605140   1.000980    .000000
  4  N    1.951033   1.332920   1.968160    .000000
  5  C    2.562966   2.385127   2.822979   1.395589    .000000
  6  H    2.533117   1.980239   2.779161    .993002   1.949587
  7  C    5.028752   5.137822   5.394571   4.262933   2.869950
  8  C    3.635591   3.559108   4.163098   2.426596   1.414260
  9  C    3.066200   3.029456   3.045010   2.477653   1.421036
 10  C    4.293596   4.377070   4.411124   3.734726   2.445582
 11  C    4.710830   4.754550   5.241430   3.698047   2.437170
 12  H    3.956825   3.813278   4.574511   2.656603   2.181388
 13  H    2.986777   2.892599   2.550992   2.753112   2.199309
 14  H    4.982233   5.103844   4.958179   4.635996   3.452200
 15  H    5.623657   5.683256   6.252956   4.584182   3.442624
 16  N    6.392829   6.559179   6.779679   5.707126   4.314120
 17  O    7.148823   7.326913   7.664267   6.386832   5.024381
 18  O    6.915367   7.120544   7.198676   6.407070   5.029520
              6          7          8          9         10
  6  H     .000000
  7  C    4.648876    .000000
  8  C    2.418822   2.452040    .000000
  9  C    3.271715   2.447966   2.419073    .000000
 10  C    4.390096   1.420073   2.787964   1.382869    .000000
 11  C    3.795485   1.421104   1.382020   2.781040   2.415118
 12  H    2.209922   3.443903   1.104891   3.427180   3.892379
 13  H    3.701896   3.435966   3.434204   1.107886   2.141686
 14  H    5.382778   2.194053   3.906567   2.161555   1.118652
 15  H    4.492910   2.194053   2.158644   3.899941   3.435387
 16  N    6.066644   1.444306   3.775150   3.772735   2.502770
 17  O    6.586122   2.299087   4.180630   4.745046   3.589984
 18  O    6.900188   2.300361   4.749957   4.182754   2.802667
             11         12         13         14         15
 11  C     .000000
 12  H    2.149958    .000000
 13  H    3.887848   4.359391    .000000
 14  H    3.435975   5.010964   2.452110    .000000
 15  H    1.118956   2.463845   5.006774   4.369223    .000000
 16  N    2.503420   4.652679   4.643848   2.736815   2.735645
 17  O    2.800572   4.848056   5.702853   3.937422   2.522117
 18  O    3.591360   5.711854   4.841023   2.526989   3.936133
             16         17         18
 16  N     .000000
 17  O    1.208047    .000000
 18  O    1.208402   2.088522    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.609805    -.563057    1.368891
    2          7           3.917719    -.425195     .409724
    3          1           4.040807   -1.345248     .035140
    4          7           3.062548     .334203    -.274874
    5          6           1.680682     .193782    -.139245
    6          1           3.274331    1.303715    -.310187
    7          6          -1.181569     .004265    -.048583
    8          6            .868706    1.349141    -.061981
    9          6           1.017429   -1.061922    -.190693
   10          6           -.362044   -1.150828    -.152263
   11          6           -.509371    1.255893    -.015207
   12          1           1.342365    2.347355    -.061033
   13          1           1.598887   -1.997334    -.310363
   14          1           -.844918   -2.159183    -.190106
   15          1          -1.113692    2.194515     .061259
   16          7          -2.621245    -.087901     .021113
   17          8          -3.282313     .911703     .173289
   18          8          -3.155654   -1.170514     .072021
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.6063717       .5591144       .4907544
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.2758733288 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:  29 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)
  O: (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= 9.57D-01 DiagD=T ESCF=    409.823010 Diff= 3.66D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     52.441531 Diff=-3.57D+01 RMSDP= 1.04D-02.
 It=  3 PL= 3.24D-02 DiagD=T ESCF=     27.627844 Diff=-2.48D+00 RMSDP= 5.71D-03.
 It=  4 PL= 1.12D-02 DiagD=F ESCF=     22.858588 Diff=-4.77D-01 RMSDP= 1.03D-03.
 It=  5 PL= 7.49D-03 DiagD=F ESCF=     24.184257 Diff= 1.33D-01 RMSDP= 5.95D-04.
 It=  6 PL= 4.50D-03 DiagD=F ESCF=     24.136291 Diff=-4.80D-03 RMSDP= 9.72D-04.
 It=  7 PL= 4.63D-04 DiagD=F ESCF=     24.059327 Diff=-7.70D-03 RMSDP= 4.53D-05.
 It=  8 PL= 3.25D-04 DiagD=F ESCF=     24.107331 Diff= 4.80D-03 RMSDP= 2.37D-05.
 It=  9 PL= 1.81D-04 DiagD=F ESCF=     24.107250 Diff=-8.17D-06 RMSDP= 3.24D-05.
 It= 10 PL= 3.02D-05 DiagD=F ESCF=     24.107160 Diff=-9.02D-06 RMSDP= 3.01D-06.
 It= 11 PL= 1.70D-05 DiagD=F ESCF=     24.107213 Diff= 5.30D-06 RMSDP= 1.66D-06.
 It= 12 PL= 1.11D-05 DiagD=F ESCF=     24.107212 Diff=-3.66D-08 RMSDP= 2.57D-06.
 Energy=     .088594095068 NIter=  13.
 Dipole moment=  2.071473   .001476   .213520
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000231096    -.002278021    -.001160248
    2          7            .014116113    -.037883932    -.010596975
    3          1           -.005164218     .009739166     .009726342
    4          7           -.010229268     .021660151     .015658050
    5          6            .014659094     .031925122     .001448702
    6          1           -.008705076    -.019890038    -.006658901
    7          6           -.024096291    -.044898931     .012463313
    8          6           -.000815365     .003379838    -.001822908
    9          6           -.002950114    -.006838805     .001493460
   10          6            .009145584     .014682429    -.002293545
   11          6            .005017531     .018957384    -.007360691
   12          1            .001871214     .002017033    -.001017234
   13          1           -.000783692     .000414517    -.004784880
   14          1           -.006284153    -.002560764    -.005332307
   15          1            .003008461    -.003322715     .007265026
   16          7            .025891030     .019182547    -.016646657
   17          8           -.008436379    -.001770750     .003140066
   18          8           -.006475567    -.002514229     .006479386
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .044898931 RMS      .013456411
 Internal  Forces:  Max      .030766456 RMS      .007902026

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  13 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10 11 13 12
 Trust test=-1.41D+01 RLast= 5.73D-01 DXMaxT set to 4.24D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.89525.
 Iteration  1 RMS(Cart)=   .08725398 RMS(Int)=   .00648482
 Iteration  2 RMS(Cart)=   .01009737 RMS(Int)=   .00087089
 Iteration  3 RMS(Cart)=   .00163723 RMS(Int)=   .00034080
 Iteration  4 RMS(Cart)=   .00038687 RMS(Int)=   .00021570
 Iteration  5 RMS(Cart)=   .00006667 RMS(Int)=   .00021164
 Iteration  6 RMS(Cart)=   .00001382 RMS(Int)=   .00021095
 Iteration  7 RMS(Cart)=   .00000309 RMS(Int)=   .00021088
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92141    .00100   -.01375    .00000   -.01375   1.90767
    R2        1.89158    .00806    .01457    .00000    .01457   1.90615
    R3        2.51885    .02861    .04838    .00000    .04838   2.56723
    R4        2.63728    .03077    .05259    .00000    .05259   2.68987
    R5        1.87650    .01398    .02429    .00000    .02429   1.90079
    R6        2.67256    .00783   -.01005    .00000   -.01004   2.66253
    R7        2.68537   -.00727   -.02077    .00000   -.02076   2.66460
    R8        2.68355   -.01338   -.02259    .00000   -.02260   2.66095
    R9        2.61324   -.00168    .01065    .00000    .01065   2.62389
   R10        2.68550   -.01594   -.02602    .00000   -.02603   2.65947
   R11        2.61164   -.00076    .01303    .00000    .01303   2.62467
   R12        2.08794   -.00146   -.00354    .00000   -.00354   2.08440
   R13        2.09360   -.00443   -.00785    .00000   -.00785   2.08575
   R14        2.11394   -.00858   -.01934    .00000   -.01934   2.09461
   R15        2.11452   -.00848   -.01989    .00000   -.01989   2.09463
   R16        2.72934    .01908    .06149    .00000    .06149   2.79083
   R17        2.28288   -.00128   -.01426    .00000   -.01426   2.26862
   R18        2.28355   -.00198   -.01463    .00000   -.01463   2.26892
    A1        1.83965    .00625    .01763    .00000    .01771   1.85736
    A2        1.94708    .00612    .00829    .00000    .00833   1.95541
    A3        1.99364   -.01948   -.08703    .00000   -.08699   1.90665
    A4        2.12707    .00640   -.05384    .00000   -.05318   2.07389
    A5        2.02381   -.01688   -.09208    .00000   -.09147   1.93234
    A6        1.88901    .01236    .00272    .00000    .00366   1.89267
    A7        2.08472    .00967    .03251    .00000    .03250   2.11722
    A8        2.15022   -.01078   -.06027    .00000   -.06028   2.08994
    A9        2.04417    .00117    .02755    .00000    .02757   2.07175
   A10        2.11928   -.00187   -.01187    .00000   -.01185   2.10743
   A11        2.12400   -.00397   -.02742    .00000   -.02743   2.09657
   A12        2.03213    .01378    .05390    .00000    .05387   2.08600
   A13        2.11674   -.00219   -.00765    .00000   -.00764   2.10910
   A14        2.12974   -.00691   -.03438    .00000   -.03439   2.09535
   A15        2.08516    .00352    .00996    .00000    .00995   2.09511
   A16        2.08105   -.00133   -.00230    .00000   -.00230   2.07875
   A17        2.10022   -.00029   -.00360    .00000   -.00360   2.09662
   A18        2.06266    .00220    .01611    .00000    .01611   2.07877
   A19        2.07895    .00131    .01451    .00000    .01451   2.09346
   A20        2.08015    .00267    .01297    .00000    .01298   2.09312
   A21        2.07710    .00247    .01655    .00000    .01655   2.09365
   A22        2.07630    .00444    .01777    .00000    .01778   2.09408
   A23        2.12571   -.00681   -.02694    .00000   -.02693   2.09877
   A24        2.12535   -.00696   -.02695    .00000   -.02694   2.09841
   A25        2.09294   -.00357   -.01139    .00000   -.01071   2.08223
   A26        2.09443   -.00424   -.01218    .00000   -.01150   2.08293
   A27        2.08749    .00929    .02825    .00000    .02894   2.11643
    D1        -.70952   -.00289    .14169    .00000    .14205   -.56746
    D2        1.37451   -.00400    .11134    .00000    .11165   1.48616
    D3        1.65422    .00419   -.01435    .00000   -.01466   1.63956
    D4       -2.54494    .00309   -.04470    .00000   -.04507  -2.59001
    D5        2.40165   -.00044   -.25464    .00000   -.25455   2.14710
    D6        -.01336    .00409   -.06520    .00000   -.06529   -.07866
    D7        -.83961    .00048   -.25549    .00000   -.25540  -1.09501
    D8        3.02856    .00501   -.06605    .00000   -.06615   2.96242
    D9       -3.21614   -.00038   -.01826    .00000   -.01825  -3.23439
   D10         .01913   -.00053   -.01245    .00000   -.01244    .00670
   D11        -.05103   -.00044   -.01882    .00000   -.01881   -.06984
   D12       -3.09894   -.00059   -.01301    .00000   -.01300  -3.11194
   D13        3.22722   -.00107    .00475    .00000    .00476   3.23198
   D14        -.01187    .00031    .00436    .00000    .00436   -.00751
   D15         .03616   -.00008    .02500    .00000    .02501    .06117
   D16        3.08025    .00130    .02461    .00000    .02462   3.10487
   D17         .02255   -.00017   -.00522    .00000   -.00522    .01733
   D18        3.16560   -.00016   -.00589    .00000   -.00588   3.15971
   D19        3.14974    .00009    .00126    .00000    .00126   3.15100
   D20         .00960    .00010    .00059    .00000    .00060    .01020
   D21        -.00926    .00018    .00477    .00000    .00477   -.00449
   D22        3.18077   -.00073   -.01476    .00000   -.01475   3.16602
   D23        3.14674   -.00007   -.00172    .00000   -.00172   3.14502
   D24         .05359   -.00098   -.02125    .00000   -.02124    .03235
   D25        -.01528   -.00001   -.00285    .00000   -.00284   -.01813
   D26       -3.15833   -.00003   -.00218    .00000   -.00218  -3.16051
   D27       -3.14635    .00007    .00206    .00000    .00207  -3.14428
   D28        -.00621    .00006    .00272    .00000    .00273   -.00348
   D29        -.00552    .00034    .01163    .00000    .01164    .00612
   D30        3.11261    .00046    .01234    .00000    .01235   3.12497
   D31        3.12555    .00024    .00671    .00000    .00672   3.13227
   D32        -.03950    .00036    .00743    .00000    .00743   -.03207
   D33        3.07970    .00653    .09731    .00000    .09727   3.17697
   D34        -.06036    .00652    .09658    .00000    .09654    .03618
   D35         .07689   -.00655   -.10135    .00000   -.10131   -.02442
   D36        3.22002   -.00655   -.10208    .00000   -.10204   3.11797
         Item               Value     Threshold  Converged?
 Maximum Force             .030766      .000450     NO 
 RMS     Force             .007902      .000300     NO 
 Maximum Displacement      .341088      .001800     NO 
 RMS     Displacement      .088282      .001200     NO 
 Predicted change in Energy=-8.181431D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .169400   -3.793275     .277398
    2          7           -.626639   -3.786004     .898162
    3          1           -.256550   -3.792771    1.836480
    4          7          -1.395546   -2.679007     .728095
    5          6           -.767315   -1.458053     .352963
    6          1          -2.145396   -2.862282     .083206
    7          6            .339952    1.059740    -.251330
    8          6          -1.150998    -.765090    -.812251
    9          6            .173295    -.860913    1.217204
   10          6            .718863     .381589     .923117
   11          6           -.609878     .478492   -1.111882
   12          1          -1.905960   -1.198920   -1.489358
   13          1            .464545   -1.367061    2.153800
   14          1           1.459671     .836963    1.610453
   15          1           -.915315    1.007142   -2.037006
   16          7            .935571    2.370973    -.578407
   17          8            .573371    2.951171   -1.565009
   18          8           1.726144    2.863524     .179201
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.009495    .000000
  3  H    1.616222   1.008689    .000000
  4  N    1.973265   1.358522   1.940696    .000000
  5  C    2.517222   2.395075   2.812936   1.423420    .000000
  6  H    2.502547   1.955515   2.739985   1.005856   1.985884
  7  C    4.884710   5.073151   5.316167   4.236680   2.816113
  8  C    3.478604   3.510895   4.121003   2.468916   1.408948
  9  C    3.079285   3.049235   3.027219   2.450704   1.410048
 10  C    4.260088   4.379478   4.383029   3.725051   2.432711
 11  C    4.559097   4.714497   5.202054   3.737992   2.433262
 12  H    3.762874   3.745653   4.528776   2.714457   2.181241
 13  H    3.081316   2.935744   2.550438   2.685847   2.183752
 14  H    4.988079   5.121706   4.942766   4.614419   3.436254
 15  H    5.438481   5.627859   6.202986   4.632936   3.436720
 16  N    6.270356   6.521436   6.726408   5.713436   4.292868
 17  O    7.003228   7.273016   7.598661   6.390138   4.991725
 18  O    6.837109   7.090043   7.140302   6.384816   4.992350
              6          7          8          9         10
  6  H     .000000
  7  C    4.655226    .000000
  8  C    2.487747   2.422307    .000000
  9  C    3.266153   2.423484   2.425205    .000000
 10  C    4.408189   1.408115   2.796919   1.388504    .000000
 11  C    3.866112   1.407330   1.388915   2.798573   2.432317
 12  H    2.301534   3.417365   1.103019   3.429727   3.899711
 13  H    3.651690   3.418997   3.430715   1.103732   2.153378
 14  H    5.386409   2.183949   3.905337   2.166147   1.108418
 15  H    4.580485   2.183370   2.167113   3.906992   3.438632
 16  N    6.108768   1.476846   3.774036   3.774967   2.501837
 17  O    6.626050   2.314681   4.165416   4.736324   3.579762
 18  O    6.912516   2.315279   4.735796   4.166560   2.779933
             11         12         13         14         15
 11  C     .000000
 12  H    2.153143    .000000
 13  H    3.901940   4.349732    .000000
 14  H    3.438407   5.008105   2.478553    .000000
 15  H    1.108430   2.479517   5.010361   4.355855    .000000
 16  N    2.500899   4.652770   4.654001   2.723779   2.722742
 17  O    2.778407   4.834880   5.699870   3.916498   2.493635
 18  O    3.579423   5.699098   4.836169   2.495283   3.915997
             16         17         18
 16  N     .000000
 17  O    1.200501    .000000
 18  O    1.200658   2.092566    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.498035    -.356232    1.449066
    2          7           3.884840    -.362275     .516637
    3          1           3.990997   -1.331520     .258278
    4          7           3.068131     .252707    -.377995
    5          6           1.659762     .178871    -.185198
    6          1           3.324068    1.219275    -.487491
    7          6          -1.146273     .007346    -.020153
    8          6            .873706    1.343060    -.076051
    9          6           1.013301   -1.073706    -.222257
   10          6           -.370226   -1.161098    -.143761
   11          6           -.510694    1.262786     .001921
   12          1           1.354539    2.335755    -.073382
   13          1           1.603699   -1.998501    -.342288
   14          1           -.864087   -2.153043    -.170900
   15          1          -1.114706    2.187375     .096382
   16          7          -2.616437    -.083756     .086584
   17          8          -3.264235     .924688     .154404
   18          8          -3.143983   -1.161363     .041438
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5635483       .5628592       .4957551
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.4615549093 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    396.773923 Diff= 3.53D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.04D-01 DiagD=T ESCF=     48.100018 Diff=-3.49D+01 RMSDP= 9.86D-03.
 It=  3 PL= 3.10D-02 DiagD=T ESCF=     25.027893 Diff=-2.31D+00 RMSDP= 4.89D-03.
 It=  4 PL= 6.11D-03 DiagD=F ESCF=     21.264129 Diff=-3.76D-01 RMSDP= 6.21D-04.
 It=  5 PL= 3.48D-03 DiagD=F ESCF=     22.352966 Diff= 1.09D-01 RMSDP= 3.27D-04.
 It=  6 PL= 2.08D-03 DiagD=F ESCF=     22.337687 Diff=-1.53D-03 RMSDP= 4.75D-04.
 It=  7 PL= 3.60D-04 DiagD=F ESCF=     22.318810 Diff=-1.89D-03 RMSDP= 3.65D-05.
 It=  8 PL= 1.87D-04 DiagD=F ESCF=     22.330233 Diff= 1.14D-03 RMSDP= 1.90D-05.
 It=  9 PL= 1.25D-04 DiagD=F ESCF=     22.330179 Diff=-5.41D-06 RMSDP= 2.76D-05.
 It= 10 PL= 2.08D-05 DiagD=F ESCF=     22.330113 Diff=-6.60D-06 RMSDP= 2.67D-06.
 It= 11 PL= 1.23D-05 DiagD=F ESCF=     22.330153 Diff= 3.94D-06 RMSDP= 1.45D-06.
 It= 12 PL= 7.36D-06 DiagD=F ESCF=     22.330152 Diff=-2.98D-08 RMSDP= 2.02D-06.
 Energy=     .082063393951 NIter=  13.
 Dipole moment=  1.695204   .046841   .387967
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .003224949    -.001974396    -.002971355
    2          7           -.000219806    -.009737138    -.001565317
    3          1           -.001398834     .001749994     .004024137
    4          7           -.002839377     .005173349     .003415801
    5          6            .001709878     .010236386     .002330338
    6          1           -.003349009    -.008676344    -.002687641
    7          6           -.002837872    -.011379067     .001447541
    8          6           -.001649957     .003355278    -.002175174
    9          6            .003556265     .001903801     .001662197
   10          6            .003586266     .002622850    -.000359435
   11          6            .001368686     .003231198    -.002914854
   12          1            .000937345     .000732655    -.000553845
   13          1            .000416129     .000693665    -.001324320
   14          1           -.002100205    -.000665565    -.001532801
   15          1            .000548389    -.000948350     .002409136
   16          7           -.005730425     .004910948     .004349683
   17          8           -.002112649    -.000140752    -.008692251
   18          8            .006890227    -.001088512     .005138160
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .011379067 RMS      .003996225
 Internal  Forces:  Max      .013628444 RMS      .003235184

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  14 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 12 14
     Eigenvalues ---     .00144    .00213    .01979    .02058    .02080
     Eigenvalues ---     .02087    .02105    .02108    .02121    .02136
     Eigenvalues ---     .02143    .02209    .03068    .05616    .10538
     Eigenvalues ---     .14809    .15825    .15928    .16001    .16014
     Eigenvalues ---     .16777    .18867    .21594    .21889    .23041
     Eigenvalues ---     .24036    .24999    .25024    .26232    .29405
     Eigenvalues ---     .35189    .35334    .35374    .35421    .35857
     Eigenvalues ---     .36152    .40304    .40876    .41996    .44408
     Eigenvalues ---     .45320    .47483    .53257    .55338    .74097
     Eigenvalues ---     .98862   1.01805   5.332521000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-8.35735588D-04.
 Quartic linear search produced a step of  -.00703.
 Maximum step size (    .424) exceeded in Quadratic search.
    -- Step size scaled by    .806
 Iteration  1 RMS(Cart)=   .10756972 RMS(Int)=   .00585977
 Iteration  2 RMS(Cart)=   .00833187 RMS(Int)=   .00060888
 Iteration  3 RMS(Cart)=   .00137899 RMS(Int)=   .00016805
 Iteration  4 RMS(Cart)=   .00020817 RMS(Int)=   .00009381
 Iteration  5 RMS(Cart)=   .00003595 RMS(Int)=   .00009233
 Iteration  6 RMS(Cart)=   .00000536 RMS(Int)=   .00009229
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90767    .00438   -.00001   -.00178   -.00179   1.90588
    R2        1.90615    .00322    .00001   -.00114   -.00112   1.90502
    R3        2.56723    .00896    .00004   -.00212   -.00207   2.56516
    R4        2.68987    .01363    .00004   -.02030   -.02026   2.66962
    R5        1.90079    .00580    .00002   -.00434   -.00432   1.89647
    R6        2.66253    .00448   -.00001    .00498    .00498   2.66750
    R7        2.66460    .00371   -.00002   -.00112   -.00113   2.66347
    R8        2.66095   -.00359   -.00002    .00261    .00258   2.66353
    R9        2.62389   -.00169    .00001   -.00243   -.00242   2.62147
   R10        2.65947   -.00349   -.00002    .00154    .00151   2.66098
   R11        2.62467   -.00152    .00001   -.00226   -.00225   2.62241
   R12        2.08440   -.00059    .00000    .00075    .00075   2.08515
   R13        2.08575   -.00133   -.00001   -.00019   -.00020   2.08556
   R14        2.09461   -.00263   -.00002    .00237    .00236   2.09697
   R15        2.09463   -.00261   -.00002    .00257    .00255   2.09718
   R16        2.79083    .00271    .00005   -.00798   -.00793   2.78290
   R17        2.26862    .00771   -.00001   -.00096   -.00097   2.26764
   R18        2.26892    .00733   -.00001   -.00074   -.00075   2.26816
    A1        1.85736    .00159    .00001   -.00530   -.00529   1.85207
    A2        1.95541    .00370    .00001   -.00885   -.00885   1.94656
    A3        1.90665   -.00478   -.00007    .00373    .00365   1.91031
    A4        2.07389    .00727   -.00005    .01224    .01192   2.08582
    A5        1.93234   -.00775   -.00008    .01648    .01607   1.94842
    A6        1.89267    .00386    .00000    .00865    .00825   1.90092
    A7        2.11722    .00055    .00003   -.01062   -.01066   2.10656
    A8        2.08994    .00083   -.00005    .01350    .01335   2.10329
    A9        2.07175   -.00132    .00002   -.00476   -.00478   2.06697
   A10        2.10743   -.00033   -.00001    .00160    .00160   2.10903
   A11        2.09657   -.00108   -.00002    .00531    .00529   2.10186
   A12        2.08600    .00441    .00004   -.00799   -.00795   2.07805
   A13        2.10910   -.00043   -.00001    .00163    .00164   2.11074
   A14        2.09535   -.00125   -.00003    .00409    .00405   2.09941
   A15        2.09511    .00124    .00001   -.00211   -.00212   2.09300
   A16        2.07875   -.00081    .00000    .00040    .00039   2.07914
   A17        2.09662    .00067    .00000    .00241    .00239   2.09901
   A18        2.07877   -.00034    .00001   -.00417   -.00418   2.07459
   A19        2.09346    .00028    .00001   -.00299   -.00298   2.09048
   A20        2.09312    .00080    .00001   -.00237   -.00236   2.09076
   A21        2.09365    .00044    .00001   -.00241   -.00240   2.09125
   A22        2.09408    .00081    .00001   -.00176   -.00175   2.09233
   A23        2.09877   -.00231   -.00002    .00407    .00405   2.10282
   A24        2.09841   -.00210   -.00002    .00392    .00390   2.10231
   A25        2.08223   -.00227   -.00001    .00282    .00256   2.08479
   A26        2.08293   -.00251   -.00001    .00276    .00249   2.08543
   A27        2.11643    .00509    .00002   -.00778   -.00801   2.10842
    D1        -.56746   -.00269    .00011   -.02092   -.02093   -.58839
    D2        1.48616   -.00153    .00009   -.03046   -.03048   1.45568
    D3        1.63956    .00177   -.00001    .01814    .01824   1.65780
    D4       -2.59001    .00293   -.00003    .00861    .00869  -2.58131
    D5        2.14710    .00080   -.00021    .23879    .23865   2.38575
    D6        -.07866    .00200   -.00005    .19685    .19679    .11813
    D7       -1.09501    .00148   -.00021    .21643    .21624   -.87877
    D8        2.96242    .00268   -.00005    .17450    .17437   3.13679
    D9       -3.23439    .00042   -.00002   -.01693   -.01679  -3.25118
   D10         .00670   -.00038   -.00001    .00417    .00413    .01083
   D11        -.06984    .00022   -.00002   -.01283   -.01272   -.08256
   D12       -3.11194   -.00057   -.00001    .00826    .00821  -3.10373
   D13        3.23198   -.00050    .00000    .01782    .01796   3.24994
   D14        -.00751    .00027    .00000   -.00433   -.00433   -.01184
   D15         .06117   -.00019    .00002    .01097    .01108    .07225
   D16        3.10487    .00058    .00002   -.01118   -.01120   3.09366
   D17         .01733   -.00042    .00000    .00614    .00612    .02344
   D18        3.15971   -.00047    .00000    .00791    .00789   3.16761
   D19        3.15100    .00003    .00000   -.00002   -.00002   3.15098
   D20         .01020   -.00002    .00000    .00175    .00176    .01196
   D21        -.00449    .00017    .00000   -.00084   -.00083   -.00532
   D22        3.16602   -.00016   -.00001    .00583    .00585   3.17187
   D23        3.14502   -.00028    .00000    .00531    .00531   3.15033
   D24         .03235   -.00060   -.00002    .01199    .01199    .04433
   D25        -.01813    .00031    .00000   -.00628   -.00629   -.02442
   D26       -3.16051    .00036    .00000   -.00806   -.00807  -3.16858
   D27       -3.14428    .00005    .00000   -.00027   -.00025  -3.14453
   D28        -.00348    .00011    .00000   -.00205   -.00202   -.00551
   D29         .00612    .00005    .00001    .00117    .00123    .00734
   D30        3.12497    .00027    .00001   -.00292   -.00285   3.12212
   D31        3.13227    .00030    .00001   -.00485   -.00483   3.12744
   D32        -.03207    .00053    .00001   -.00894   -.00890   -.04097
   D33        3.17697   -.00297    .00008    .02144    .02150   3.19847
   D34         .03618   -.00303    .00008    .02323    .02331    .05949
   D35        -.02442    .00303   -.00008   -.02019   -.02028   -.04470
   D36        3.11797    .00298   -.00008   -.01840   -.01847   3.09950
         Item               Value     Threshold  Converged?
 Maximum Force             .013628      .000450     NO 
 RMS     Force             .003235      .000300     NO 
 Maximum Displacement      .444865      .001800     NO 
 RMS     Displacement      .107520      .001200     NO 
 Predicted change in Energy=-1.978189D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .243585   -3.781706     .505430
    2          7           -.635850   -3.759313     .998650
    3          1           -.405983   -3.683932    1.977288
    4          7          -1.388131   -2.692117     .627480
    5          6           -.752208   -1.478561     .283091
    6          1          -2.041636   -2.933381    -.094930
    7          6            .339206    1.066980    -.266152
    8          6          -1.173966    -.738038    -.842214
    9          6            .214278    -.909755    1.136853
   10          6            .749622     .342046     .870803
   11          6           -.642179     .515078   -1.111797
   12          1          -1.955341   -1.144224   -1.507039
   13          1            .532529   -1.442279    2.049613
   14          1           1.515695     .769796    1.550156
   15          1           -.976624    1.076316   -2.008886
   16          7            .930546    2.381587    -.567517
   17          8            .525988    3.009121   -1.506931
   18          8           1.733843    2.855272     .188101
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.008550    .000000
  3  H    1.611789   1.008094    .000000
  4  N    1.965857   1.357425   1.941724    .000000
  5  C    2.519030   2.393198   2.802469   1.412700    .000000
  6  H    2.510443   1.963241   2.744590   1.003570   1.980411
  7  C    4.910625   5.083657   5.306552   4.232385   2.823584
  8  C    3.617942   3.578610   4.149419   2.454443   1.411583
  9  C    2.940689   2.976877   2.964305   2.450304   1.409448
 10  C    4.170720   4.330939   4.332232   3.719589   2.432182
 11  C    4.675720   4.767017   5.218229   3.723927   2.435655
 12  H    3.980153   3.854637   4.581611   2.697011   2.182631
 13  H    2.817962   2.799693   2.431264   2.696942   2.184597
 14  H    4.840030   5.044417   4.869392   4.611766   3.435687
 15  H    5.604558   5.704797   6.234996   4.617451   3.439610
 16  N    6.293592   6.528179   6.712142   5.704976   4.296036
 17  O    7.088348   7.310233   7.602980   6.381510   4.997724
 18  O    6.809628   7.072847   7.109235   6.380697   4.997157
              6          7          8          9         10
  6  H     .000000
  7  C    4.658392    .000000
  8  C    2.476048   2.424794    .000000
  9  C    3.271315   2.427244   2.423513    .000000
 10  C    4.410463   1.409481   2.793063   1.387222    .000000
 11  C    3.858027   1.408129   1.387722   2.796444   2.428529
 12  H    2.280917   3.419674   1.103416   3.428176   3.896146
 13  H    3.667258   3.420018   3.430852   1.103629   2.149544
 14  H    5.392072   2.184359   3.902727   2.164579   1.109666
 15  H    4.568933   2.183716   2.166091   3.906201   3.436813
 16  N    6.107871   1.472649   3.773127   3.775030   2.502243
 17  O    6.625690   2.312213   4.168080   4.737547   3.580072
 18  O    6.916853   2.312865   4.735903   4.169489   2.784075
             11         12         13         14         15
 11  C     .000000
 12  H    2.152648    .000000
 13  H    3.899449   4.350645    .000000
 14  H    3.436175   5.005798   2.471710    .000000
 15  H    1.109779   2.478011   5.009220   4.355731    .000000
 16  N    2.500711   4.652137   4.650778   2.724850   2.723705
 17  O    2.782264   4.838105   5.697720   3.916616   2.499106
 18  O    3.579346   5.699083   4.835010   2.500398   3.916384
             16         17         18
 16  N     .000000
 17  O    1.199986    .000000
 18  O    1.200260   2.087036    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.531387    -.637584    1.323060
    2          7           3.895530    -.455670     .400304
    3          1           3.978293   -1.353824    -.049943
    4          7           3.058492     .334985    -.318608
    5          6           1.662831     .222860    -.130779
    6          1           3.318476    1.302281    -.256154
    7          6          -1.150101     .009093    -.011000
    8          6            .852823    1.375469    -.041645
    9          6           1.033634   -1.037519    -.176584
   10          6           -.348312   -1.144881    -.121061
   11          6           -.530042    1.273126     .012970
   12          1           1.317767    2.376145    -.040371
   13          1           1.635140   -1.955615    -.291854
   14          1           -.825108   -2.146472    -.150065
   15          1          -1.149463    2.190164     .096456
   16          7          -2.615415    -.105335     .080949
   17          8          -3.283999     .890566     .114774
   18          8          -3.128717   -1.188297     .015096
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5853248       .5642351       .4938877
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.7077542834 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    398.469955 Diff= 3.55D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     48.044159 Diff=-3.50D+01 RMSDP= 9.89D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     24.976349 Diff=-2.31D+00 RMSDP= 4.95D-03.
 It=  4 PL= 8.89D-03 DiagD=F ESCF=     21.171389 Diff=-3.80D-01 RMSDP= 7.15D-04.
 It=  5 PL= 5.70D-03 DiagD=F ESCF=     22.261783 Diff= 1.09D-01 RMSDP= 3.92D-04.
 It=  6 PL= 3.41D-03 DiagD=F ESCF=     22.239918 Diff=-2.19D-03 RMSDP= 5.75D-04.
 It=  7 PL= 3.02D-04 DiagD=F ESCF=     22.211080 Diff=-2.88D-03 RMSDP= 3.16D-05.
 It=  8 PL= 2.07D-04 DiagD=F ESCF=     22.228014 Diff= 1.69D-03 RMSDP= 1.65D-05.
 It=  9 PL= 1.21D-04 DiagD=F ESCF=     22.227976 Diff=-3.79D-06 RMSDP= 2.38D-05.
 It= 10 PL= 2.06D-05 DiagD=F ESCF=     22.227930 Diff=-4.63D-06 RMSDP= 2.09D-06.
 It= 11 PL= 1.17D-05 DiagD=F ESCF=     22.227957 Diff= 2.72D-06 RMSDP= 1.10D-06.
 It= 12 PL= 7.68D-06 DiagD=F ESCF=     22.227957 Diff=-1.66D-08 RMSDP= 1.62D-06.
 Energy=     .081687825626 NIter=  13.
 Dipole moment=  1.823794   .011463   .402833
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .004907196    -.002663305    -.003020746
    2          7           -.000860871    -.011164691    -.001851713
    3          1           -.002579931     .002039161     .004626849
    4          7           -.003606493     .003020201     .003664776
    5          6            .000466338     .015012107     .000785755
    6          1           -.003861550    -.010624064    -.002631027
    7          6           -.002725324    -.015845476     .001908338
    8          6           -.001810375     .003712200    -.002515279
    9          6            .004852242     .002729449     .003194098
   10          6            .005392240     .004496678    -.000813518
   11          6            .001360536     .003485258    -.004390153
   12          1            .001286888     .000907506    -.000578988
   13          1            .000778036     .001003285    -.001347940
   14          1           -.002744599    -.000751219    -.001805192
   15          1            .000660689    -.001345049     .003077567
   16          7           -.009220679     .007962996     .007825341
   17          8           -.003137716     .000067232    -.012998442
   18          8            .010843373    -.002042267     .006870274
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .015845476 RMS      .005433954
 Internal  Forces:  Max      .019552731 RMS      .004370395

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  15 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 12 14 15

 Trust test= 1.90D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00210    .00336    .01980    .02059    .02079
     Eigenvalues ---     .02087    .02105    .02108    .02121    .02133
     Eigenvalues ---     .02143    .02209    .02770    .05666    .10854
     Eigenvalues ---     .14644    .15441    .15922    .15994    .16005
     Eigenvalues ---     .16847    .18027    .20941    .21871    .22841
     Eigenvalues ---     .23577    .24999    .25010    .25841    .29386
     Eigenvalues ---     .35214    .35333    .35374    .35442    .35848
     Eigenvalues ---     .36158    .40130    .40895    .41968    .44393
     Eigenvalues ---     .45371    .47718    .53533    .55542    .74041
     Eigenvalues ---     .98859   1.01006   4.355761000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-4.65339919D-04.
 Quartic linear search produced a step of   .00540.
 Iteration  1 RMS(Cart)=   .02331402 RMS(Int)=   .00039371
 Iteration  2 RMS(Cart)=   .00052407 RMS(Int)=   .00002213
 Iteration  3 RMS(Cart)=   .00001918 RMS(Int)=   .00001941
 Iteration  4 RMS(Cart)=   .00000082 RMS(Int)=   .00001939
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90588    .00582   -.00001    .00099    .00098   1.90687
    R2        1.90502    .00406   -.00001    .00112    .00112   1.90614
    R3        2.56516    .01001   -.00001    .00223    .00221   2.56737
    R4        2.66962    .01955   -.00011   -.00461   -.00472   2.66489
    R5        1.89647    .00696   -.00002    .00092    .00090   1.89737
    R6        2.66750    .00482    .00003    .00617    .00619   2.67370
    R7        2.66347    .00689   -.00001   -.00047   -.00047   2.66300
    R8        2.66353   -.00497    .00001   -.00100   -.00099   2.66254
    R9        2.62147   -.00128   -.00001    .00034    .00033   2.62180
   R10        2.66098   -.00335    .00001    .00123    .00123   2.66221
   R11        2.62241   -.00208   -.00001   -.00291   -.00293   2.61949
   R12        2.08515   -.00090    .00000    .00001    .00001   2.08517
   R13        2.08556   -.00137    .00000   -.00067   -.00067   2.08488
   R14        2.09697   -.00329    .00001    .00012    .00013   2.09710
   R15        2.09718   -.00337    .00001   -.00001    .00000   2.09718
   R16        2.78290    .00439   -.00004   -.00231   -.00236   2.78055
   R17        2.26764    .01127   -.00001    .00090    .00089   2.26854
   R18        2.26816    .01078    .00000    .00097    .00096   2.26912
    A1        1.85207    .00190   -.00003    .00037    .00033   1.85240
    A2        1.94656    .00472   -.00005   -.00214   -.00219   1.94437
    A3        1.91031   -.00534    .00002   -.00231   -.00229   1.90802
    A4        2.08582    .00952    .00006    .01279    .01279   2.09861
    A5        1.94842   -.01006    .00009   -.00357   -.00359   1.94483
    A6        1.90092    .00443    .00004    .00668    .00666   1.90759
    A7        2.10656    .00013   -.00006   -.00960   -.00967   2.09689
    A8        2.10329    .00170    .00007    .01302    .01309   2.11638
    A9        2.06697   -.00170   -.00003   -.00293   -.00296   2.06401
   A10        2.10903   -.00048    .00001    .00045    .00046   2.10950
   A11        2.10186   -.00179    .00003    .00204    .00207   2.10393
   A12        2.07805    .00581   -.00004   -.00150   -.00154   2.07651
   A13        2.11074   -.00050    .00001    .00145    .00146   2.11220
   A14        2.09941   -.00132    .00002    .00049    .00051   2.09992
   A15        2.09300    .00144   -.00001   -.00148   -.00150   2.09150
   A16        2.07914   -.00093    .00000    .00007    .00007   2.07921
   A17        2.09901    .00121    .00001    .00532    .00533   2.10434
   A18        2.07459   -.00072   -.00002   -.00578   -.00581   2.06878
   A19        2.09048    .00060   -.00002   -.00155   -.00156   2.08891
   A20        2.09076    .00119   -.00001   -.00052   -.00054   2.09023
   A21        2.09125    .00052   -.00001   -.00104   -.00106   2.09019
   A22        2.09233    .00081   -.00001    .00057    .00056   2.09290
   A23        2.10282   -.00312    .00002    .00072    .00074   2.10356
   A24        2.10231   -.00268    .00002    .00078    .00080   2.10311
   A25        2.08479   -.00318    .00001    .00024    .00025   2.08504
   A26        2.08543   -.00344    .00001    .00010    .00011   2.08554
   A27        2.10842    .00749   -.00004   -.00063   -.00068   2.10774
    D1        -.58839   -.00329   -.00011    .01369    .01359   -.57480
    D2        1.45568   -.00145   -.00016    .01142    .01127   1.46695
    D3        1.65780    .00202    .00010    .03228    .03236   1.69017
    D4       -2.58131    .00386    .00005    .03001    .03005  -2.55127
    D5        2.38575    .00013    .00129    .03811    .03944   2.42519
    D6         .11813    .00163    .00106    .02475    .02576    .14389
    D7        -.87877    .00122    .00117    .04256    .04377   -.83500
    D8        3.13679    .00272    .00094    .02920    .03009   3.16689
    D9       -3.25118    .00080   -.00009    .00486    .00475  -3.24643
   D10         .01083   -.00050    .00002   -.00062   -.00059    .01024
   D11        -.08256    .00047   -.00007    .00363    .00354   -.07901
   D12       -3.10373   -.00084    .00004   -.00185   -.00179  -3.10552
   D13        3.24994   -.00080    .00010   -.00314   -.00307   3.24687
   D14        -.01184    .00039   -.00002    .00071    .00069   -.01115
   D15         .07225   -.00039    .00006   -.00351   -.00347    .06878
   D16        3.09366    .00080   -.00006    .00034    .00028   3.09395
   D17         .02344   -.00062    .00003    .00010    .00013    .02357
   D18        3.16761   -.00072    .00004    .00115    .00119   3.16880
   D19        3.15098    .00003    .00000   -.00207   -.00207   3.14891
   D20         .01196   -.00007    .00001   -.00101   -.00101    .01095
   D21        -.00532    .00023    .00000   -.00045   -.00046   -.00578
   D22        3.17187   -.00022    .00003   -.00031   -.00029   3.17158
   D23        3.15033   -.00041    .00003    .00172    .00175   3.15208
   D24         .04433   -.00086    .00006    .00186    .00192    .04626
   D25        -.02442    .00050   -.00003    .00001   -.00002   -.02444
   D26       -3.16858    .00060   -.00004   -.00104   -.00108  -3.16966
   D27       -3.14453    .00004    .00000   -.00113   -.00113  -3.14566
   D28        -.00551    .00013   -.00001   -.00218   -.00219   -.00770
   D29         .00734   -.00002    .00001    .00027    .00027    .00762
   D30        3.12212    .00035   -.00002    .00147    .00144   3.12356
   D31        3.12744    .00044   -.00003    .00139    .00137   3.12881
   D32        -.04097    .00081   -.00005    .00259    .00254   -.03843
   D33        3.19847   -.00500    .00012    .00128    .00139   3.19986
   D34         .05949   -.00512    .00013    .00235    .00248    .06196
   D35        -.04470    .00511   -.00011   -.00199   -.00210   -.04680
   D36        3.09950    .00499   -.00010   -.00092   -.00102   3.09849
         Item               Value     Threshold  Converged?
 Maximum Force             .019553      .000450     NO 
 RMS     Force             .004370      .000300     NO 
 Maximum Displacement      .110244      .001800     NO 
 RMS     Displacement      .023348      .001200     NO 
 Predicted change in Energy=-2.308936D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .259158   -3.785888     .561270
    2          7           -.643413   -3.767516    1.012103
    3          1           -.461138   -3.693164    2.001392
    4          7          -1.377495   -2.697880     .608635
    5          6           -.741380   -1.482427     .281987
    6          1          -2.015060   -2.946607    -.126044
    7          6            .342126    1.070278    -.264347
    8          6          -1.172234    -.733765    -.838593
    9          6            .230695    -.914892    1.129818
   10          6            .761126     .339461     .865037
   11          6           -.645128     .520203   -1.105425
   12          1          -1.956924   -1.138509   -1.500398
   13          1            .561239   -1.445679    2.038784
   14          1           1.533054     .764679    1.539450
   15          1           -.987576    1.086363   -1.996382
   16          7            .929749    2.385652    -.563537
   17          8            .516455    3.018702   -1.496025
   18          8           1.737421    2.857379     .189448
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.009070    .000000
  3  H    1.612878   1.008685    .000000
  4  N    1.965867   1.358596   1.941668    .000000
  5  C    2.526857   2.400896   2.814650   1.410201    .000000
  6  H    2.519694   1.962317   2.738249   1.004046   1.983072
  7  C    4.926548   5.099497   5.335653   4.232991   2.826441
  8  C    3.650199   3.592823   4.162838   2.448336   1.414860
  9  C    2.926887   2.985864   2.992836   2.457020   1.409199
 10  C    4.166863   4.342997   4.364321   3.723557   2.432436
 11  C    4.705106   4.782099   5.238190   3.718928   2.438176
 12  H    4.021207   3.866478   4.585431   2.686149   2.184656
 13  H    2.784040   2.810015   2.469381   2.715146   2.187351
 14  H    4.825692   5.055284   4.905360   4.618119   3.435658
 15  H    5.642229   5.720976   6.253256   4.610709   3.442420
 16  N    6.308945   6.543619   6.742806   5.704354   4.297629
 17  O    7.113446   7.327262   7.631302   6.379338   5.000364
 18  O    6.815901   7.087620   7.143278   6.382735   4.998693
              6          7          8          9         10
  6  H     .000000
  7  C    4.659487    .000000
  8  C    2.472802   2.424381    .000000
  9  C    3.278486   2.428377   2.423976    .000000
 10  C    4.414487   1.408958   2.791425   1.387396    .000000
 11  C    3.854176   1.408782   1.386174   2.796941   2.427537
 12  H    2.271882   3.419385   1.103422   3.428369   3.894544
 13  H    3.684641   3.417961   3.433809   1.103273   2.145777
 14  H    5.397835   2.182975   3.901155   2.164462   1.109737
 15  H    4.562754   2.183647   2.165049   3.906703   3.435628
 16  N    6.107068   1.471401   3.771571   3.774880   2.501230
 17  O    6.623468   2.311661   4.167121   4.738130   3.579499
 18  O    6.918590   2.312251   4.734900   4.169478   2.783789
             11         12         13         14         15
 11  C     .000000
 12  H    2.151310    .000000
 13  H    3.899495   4.354458    .000000
 14  H    3.435056   5.004273   2.465652    .000000
 15  H    1.109780   2.477032   5.009254   4.354212    .000000
 16  N    2.500756   4.650838   4.646177   2.722881   2.723478
 17  O    2.782866   4.837357   5.694522   3.915125   2.499280
 18  O    3.579891   5.698322   4.829053   2.498733   3.916625
             16         17         18
 16  N     .000000
 17  O    1.200458    .000000
 18  O    1.200769   2.087487    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.546390    -.693870    1.291009
    2          7           3.910019    -.459403     .379405
    3          1           4.010267   -1.332607    -.115480
    4          7           3.056254     .348180    -.302269
    5          6           1.663190     .220911    -.123821
    6          1           3.315264    1.314164    -.213399
    7          6          -1.152980     .008660    -.010239
    8          6            .849371    1.375181    -.039054
    9          6           1.032378   -1.038453    -.167647
   10          6           -.349990   -1.144293    -.115438
   11          6           -.532084    1.273038     .012200
   12          1           1.314404    2.375822    -.037651
   13          1           1.627685   -1.960644    -.278939
   14          1           -.827137   -2.145883    -.141201
   15          1          -1.152303    2.189968     .090797
   16          7          -2.617162    -.105983     .079483
   17          8          -3.286800     .889952     .107735
   18          8          -3.130408   -1.189549     .013832
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5936455       .5631336       .4926433
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.5749565908 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    386.562870 Diff= 3.43D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     45.780530 Diff=-3.41D+01 RMSDP= 9.41D-03.
 It=  3 PL= 3.13D-02 DiagD=T ESCF=     24.418159 Diff=-2.14D+00 RMSDP= 4.48D-03.
 It=  4 PL= 6.07D-03 DiagD=F ESCF=     21.205825 Diff=-3.21D-01 RMSDP= 5.71D-04.
 It=  5 PL= 3.96D-03 DiagD=F ESCF=     22.139426 Diff= 9.34D-02 RMSDP= 3.01D-04.
 It=  6 PL= 2.41D-03 DiagD=F ESCF=     22.126388 Diff=-1.30D-03 RMSDP= 4.14D-04.
 It=  7 PL= 2.53D-04 DiagD=F ESCF=     22.111017 Diff=-1.54D-03 RMSDP= 2.51D-05.
 It=  8 PL= 1.57D-04 DiagD=F ESCF=     22.119613 Diff= 8.60D-04 RMSDP= 1.33D-05.
 It=  9 PL= 9.76D-05 DiagD=F ESCF=     22.119588 Diff=-2.50D-06 RMSDP= 1.88D-05.
 It= 10 PL= 1.56D-05 DiagD=F ESCF=     22.119558 Diff=-3.01D-06 RMSDP= 1.64D-06.
 It= 11 PL= 8.98D-06 DiagD=F ESCF=     22.119574 Diff= 1.68D-06 RMSDP= 9.22D-07.
 It= 12 PL= 6.04D-06 DiagD=F ESCF=     22.119574 Diff=-1.07D-08 RMSDP= 1.52D-06.
 Energy=     .081289519584 NIter=  13.
 Dipole moment=  1.866553  -.009100   .389474
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .004694986    -.002542994    -.002528313
    2          7           -.000682355    -.008440620    -.001995030
    3          1           -.002605659     .001913167     .004128149
    4          7           -.003478557     .001007641     .004631764
    5          6            .000331575     .015466093    -.001695200
    6          1           -.003432312    -.009875843    -.002371109
    7          6           -.002858595    -.016535572     .001856149
    8          6           -.001461773     .002485400    -.001166333
    9          6            .004300626     .002017841     .003430242
   10          6            .005622787     .004782633    -.000922093
   11          6            .001443815     .004130874    -.004367975
   12          1            .001258611     .000932783    -.000561530
   13          1            .000373667     .000275140    -.001444769
   14          1           -.002779399    -.000808475    -.001646152
   15          1            .000700869    -.001386002     .002986126
   16          7           -.009082760     .009314108     .007931374
   17          8           -.002764716    -.000339794    -.012349235
   18          8            .010419191    -.002396379     .006083934
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .016535572 RMS      .005311785
 Internal  Forces:  Max      .018376140 RMS      .004014481

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  16 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 12 14 15
                                                       16
 Trust test= 1.73D+00 RLast= 8.99D-02 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00191    .00263    .01950    .02060    .02079
     Eigenvalues ---     .02085    .02105    .02108    .02124    .02131
     Eigenvalues ---     .02141    .02209    .02689    .05703    .11378
     Eigenvalues ---     .14287    .15745    .15923    .15995    .16082
     Eigenvalues ---     .16858    .18361    .21806    .22462    .23352
     Eigenvalues ---     .24488    .24999    .25117    .25658    .32632
     Eigenvalues ---     .35301    .35361    .35374    .35480    .35948
     Eigenvalues ---     .36505    .39751    .41057    .41943    .44650
     Eigenvalues ---     .45370    .50091    .54297    .59380    .75378
     Eigenvalues ---     .94854    .98893   1.654331000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.07078664D-03.
 Quartic linear search produced a step of  2.39949.
 Iteration  1 RMS(Cart)=   .11467555 RMS(Int)=   .00792848
 Iteration  2 RMS(Cart)=   .01115050 RMS(Int)=   .00091955
 Iteration  3 RMS(Cart)=   .00189714 RMS(Int)=   .00040324
 Iteration  4 RMS(Cart)=   .00035525 RMS(Int)=   .00030602
 Iteration  5 RMS(Cart)=   .00006413 RMS(Int)=   .00030436
 Iteration  6 RMS(Cart)=   .00001197 RMS(Int)=   .00030426
 Iteration  7 RMS(Cart)=   .00000224 RMS(Int)=   .00030424
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90687    .00538    .00236   -.00088    .00148   1.90835
    R2        1.90614    .00372    .00268    .00097    .00365   1.90979
    R3        2.56737    .00778    .00531   -.00185    .00347   2.57084
    R4        2.66489    .01838   -.01133   -.00389   -.01522   2.64968
    R5        1.89737    .00636    .00216   -.00187    .00029   1.89766
    R6        2.67370    .00319    .01486    .00270    .01756   2.69126
    R7        2.66300    .00573   -.00113    .00067   -.00045   2.66255
    R8        2.66254   -.00479   -.00237   -.00370   -.00608   2.65647
    R9        2.62180   -.00112    .00079    .00147    .00226   2.62406
   R10        2.66221   -.00319    .00296    .00249    .00544   2.66765
   R11        2.61949   -.00146   -.00702   -.00353   -.01056   2.60893
   R12        2.08517   -.00090    .00003   -.00046   -.00043   2.08474
   R13        2.08488   -.00121   -.00161    .00021   -.00140   2.08348
   R14        2.09710   -.00324    .00032   -.00087   -.00055   2.09655
   R15        2.09718   -.00332    .00000   -.00120   -.00120   2.09598
   R16        2.78055    .00497   -.00566    .00407   -.00159   2.77896
   R17        2.26854    .01037    .00214    .00061    .00275   2.27129
   R18        2.26912    .00988    .00231    .00070    .00301   2.27214
    A1        1.85240    .00172    .00080    .00123    .00200   1.85440
    A2        1.94437    .00457   -.00525    .00086   -.00440   1.93997
    A3        1.90802   -.00503   -.00549   -.00076   -.00626   1.90176
    A4        2.09861    .00668    .03069    .00474    .03439   2.13299
    A5        1.94483   -.00865   -.00861    .00229   -.00809   1.93673
    A6        1.90759    .00484    .01599    .01664    .03161   1.93919
    A7        2.09689    .00221   -.02320   -.00074   -.02400   2.07289
    A8        2.11638   -.00127    .03141   -.00057    .03083   2.14721
    A9        2.06401   -.00083   -.00710    .00133   -.00577   2.05824
   A10        2.10950   -.00045    .00111    .00041    .00153   2.11103
   A11        2.10393   -.00219    .00497   -.00299    .00198   2.10592
   A12        2.07651    .00576   -.00370    .00353   -.00018   2.07633
   A13        2.11220   -.00086    .00349   -.00210    .00140   2.11359
   A14        2.09992   -.00142    .00123   -.00012    .00110   2.10102
   A15        2.09150    .00163   -.00359    .00011   -.00348   2.08802
   A16        2.07921   -.00076    .00016    .00201    .00216   2.08137
   A17        2.10434    .00035    .01280    .00030    .01309   2.11743
   A18        2.06878    .00011   -.01393   -.00065   -.01459   2.05419
   A19        2.08891    .00094   -.00375    .00231   -.00145   2.08746
   A20        2.09023    .00126   -.00129    .00071   -.00059   2.08964
   A21        2.09019    .00060   -.00253   -.00096   -.00350   2.08669
   A22        2.09290    .00083    .00135    .00113    .00247   2.09537
   A23        2.10356   -.00301    .00178   -.00126    .00052   2.10408
   A24        2.10311   -.00276    .00192   -.00227   -.00035   2.10276
   A25        2.08504   -.00310    .00060   -.00219   -.00159   2.08345
   A26        2.08554   -.00333    .00027   -.00232   -.00206   2.08347
   A27        2.10774    .00736   -.00163    .00470    .00306   2.11080
    D1        -.57480   -.00293    .03260   -.01123    .02151   -.55329
    D2        1.46695   -.00121    .02705   -.00968    .01754   1.48449
    D3        1.69017    .00173    .07765    .02138    .09886   1.78903
    D4       -2.55127    .00345    .07210    .02293    .09489  -2.45637
    D5        2.42519    .00028    .09464    .13234    .22767   2.65286
    D6         .14389    .00169    .06182    .10652    .16763    .31152
    D7        -.83500    .00131    .10503    .13263    .23837   -.59663
    D8        3.16689    .00272    .07221    .10680    .17832   3.34521
    D9       -3.24643    .00049    .01139   -.00159    .00957  -3.23686
   D10         .01024   -.00047   -.00142   -.00175   -.00313    .00711
   D11        -.07901    .00024    .00850   -.00248    .00585   -.07316
   D12       -3.10552   -.00073   -.00430   -.00263   -.00686  -3.11238
   D13        3.24687   -.00084   -.00737    .00182   -.00575   3.24112
   D14        -.01115    .00037    .00165    .00197    .00363   -.00752
   D15         .06878   -.00037   -.00834    .00347   -.00503    .06375
   D16        3.09395    .00085    .00068    .00362    .00435   3.09829
   D17         .02357   -.00062    .00031   -.00199   -.00166    .02191
   D18        3.16880   -.00074    .00286   -.00231    .00057   3.16938
   D19        3.14891    .00005   -.00497    .00009   -.00491   3.14401
   D20         .01095   -.00007   -.00242   -.00023   -.00267    .00828
   D21        -.00578    .00022   -.00111   -.00010   -.00126   -.00704
   D22        3.17158   -.00025   -.00069   -.00174   -.00251   3.16907
   D23        3.15208   -.00044    .00420   -.00220    .00200   3.15407
   D24         .04626   -.00091    .00461   -.00383    .00075    .04700
   D25        -.02444    .00051   -.00004    .00219    .00216   -.02227
   D26       -3.16966    .00063   -.00260    .00251   -.00007  -3.16973
   D27       -3.14566    .00003   -.00272   -.00055   -.00328  -3.14893
   D28        -.00770    .00015   -.00527   -.00023   -.00551   -.01321
   D29         .00762   -.00004    .00065   -.00038    .00023    .00785
   D30        3.12356    .00025    .00346    .00047    .00386   3.12742
   D31        3.12881    .00043    .00328    .00234    .00563   3.13444
   D32        -.03843    .00072    .00609    .00319    .00926   -.02918
   D33        3.19986   -.00516    .00334   -.00063    .00271   3.20258
   D34         .06196   -.00530    .00594   -.00096    .00498    .06695
   D35        -.04680    .00529   -.00504    .00177   -.00327   -.05007
   D36        3.09849    .00515   -.00244    .00144   -.00100   3.09749
         Item               Value     Threshold  Converged?
 Maximum Force             .018376      .000450     NO 
 RMS     Force             .004014      .000300     NO 
 Maximum Displacement      .514810      .001800     NO 
 RMS     Displacement      .114661      .001200     NO 
 Predicted change in Energy=-8.450209D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .292927   -3.770002     .835237
    2          7           -.683498   -3.764482    1.092861
    3          1           -.710535   -3.648131    2.096394
    4          7          -1.339259   -2.725049     .509484
    5          6           -.709485   -1.502177     .237474
    6          1          -1.878711   -3.037036    -.277960
    7          6            .339772    1.077586    -.266103
    8          6          -1.185092    -.712894    -.848365
    9          6            .291566    -.953523    1.063337
   10          6            .803707     .313851     .819063
   11          6           -.676009     .547332   -1.090608
   12          1          -1.988049   -1.103642   -1.496143
   13          1            .671329   -1.498882    1.943077
   14          1           1.600099     .721284    1.475290
   15          1          -1.054310    1.144414   -1.945347
   16          7            .908367    2.405148    -.543293
   17          8            .452939    3.066505   -1.437600
   18          8           1.740122    2.857012     .198111
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.009854    .000000
  3  H    1.616262   1.010617    .000000
  4  N    1.965215   1.360431   1.940530    .000000
  5  C    2.550525   2.418757   2.839138   1.402149    .000000
  6  H    2.548030   1.958791   2.715811   1.004198   1.997137
  7  C    4.971343   5.132201   5.386737   4.228559   2.830143
  8  C    3.790113   3.651320   4.184785   2.432342   1.424154
  9  C    2.825700   2.975418   3.054885   2.470758   1.408963
 10  C    4.115703   4.349660   4.429651   3.731361   2.434328
 11  C    4.825669   4.833148   5.268783   3.702522   2.442418
 12  H    4.212797   3.935081   4.583971   2.659404   2.190658
 13  H    2.555090   2.773331   2.559751   2.757016   2.194479
 14  H    4.721230   5.048085   4.981625   4.631394   3.436589
 15  H    5.805013   5.784934   6.278721   4.591311   3.447905
 16  N    6.357010   6.578401   6.799336   5.699042   4.300491
 17  O    7.206193   7.372727   7.676531   6.367512   5.002995
 18  O    6.813047   7.107650   7.205975   6.382706   5.000465
              6          7          8          9         10
  6  H     .000000
  7  C    4.674604    .000000
  8  C    2.491607   2.422820    .000000
  9  C    3.293966   2.427991   2.427556    .000000
 10  C    4.430268   1.405743   2.791029   1.388595    .000000
 11  C    3.867116   1.411661   1.380586   2.797900   2.427120
 12  H    2.287780   3.418992   1.103195   3.430761   3.894017
 13  H    3.715054   3.410072   3.443286   1.102532   2.137038
 14  H    5.413038   2.178951   3.900452   2.164934   1.109448
 15  H    4.576499   2.183526   2.161034   3.907032   3.432786
 16  N    6.120096   1.470562   3.768000   3.773907   2.498097
 17  O    6.635856   2.311063   4.161034   4.737231   3.576684
 18  O    6.932705   2.311456   4.732464   4.167386   2.780309
             11         12         13         14         15
 11  C     .000000
 12  H    2.147469    .000000
 13  H    3.899429   4.365402    .000000
 14  H    3.434349   5.003456   2.451647    .000000
 15  H    1.109143   2.475360   5.008460   4.350365    .000000
 16  N    2.502255   4.648522   4.634616   2.718192   2.721636
 17  O    2.782294   4.832388   5.685018   3.911645   2.494802
 18  O    3.582332   5.697064   4.812591   2.492414   3.916152
             16         17         18
 16  N     .000000
 17  O    1.201913    .000000
 18  O    1.202363   2.091956    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.595969    -.954931    1.088043
    2          7           3.942777    -.501906     .254797
    3          1           4.067188   -1.231838    -.433003
    4          7           3.046712     .404913    -.220090
    5          6           1.662555     .234510    -.074851
    6          1           3.322699    1.340872     .017030
    7          6          -1.157551     .007139    -.004075
    8          6            .831839    1.389946    -.019249
    9          6           1.036600   -1.027354    -.107352
   10          6           -.347147   -1.139188    -.076817
   11          6           -.543906    1.278364     .010590
   12          1           1.291469    2.392831    -.020752
   13          1           1.624083   -1.956536    -.191386
   14          1           -.818377   -2.143483    -.091325
   15          1          -1.174192    2.189640     .060715
   16          7          -2.621460    -.115292     .063269
   17          8          -3.296908     .878871     .061089
   18          8          -3.125515   -1.205252     .003333
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.6092500       .5620155       .4895066
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.3410074349 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    397.762943 Diff= 3.54D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     47.883814 Diff=-3.50D+01 RMSDP= 9.95D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     24.611629 Diff=-2.33D+00 RMSDP= 5.02D-03.
 It=  4 PL= 7.67D-03 DiagD=F ESCF=     20.722212 Diff=-3.89D-01 RMSDP= 7.45D-04.
 It=  5 PL= 5.05D-03 DiagD=F ESCF=     21.817449 Diff= 1.10D-01 RMSDP= 4.10D-04.
 It=  6 PL= 3.03D-03 DiagD=F ESCF=     21.793692 Diff=-2.38D-03 RMSDP= 5.93D-04.
 It=  7 PL= 3.22D-04 DiagD=F ESCF=     21.763156 Diff=-3.05D-03 RMSDP= 3.52D-05.
 It=  8 PL= 2.05D-04 DiagD=F ESCF=     21.780840 Diff= 1.77D-03 RMSDP= 1.93D-05.
 It=  9 PL= 1.29D-04 DiagD=F ESCF=     21.780791 Diff=-4.93D-06 RMSDP= 2.93D-05.
 It= 10 PL= 1.98D-05 DiagD=F ESCF=     21.780723 Diff=-6.76D-06 RMSDP= 2.70D-06.
 It= 11 PL= 1.32D-05 DiagD=F ESCF=     21.780762 Diff= 3.88D-06 RMSDP= 1.62D-06.
 It= 12 PL= 9.09D-06 DiagD=F ESCF=     21.780762 Diff=-3.21D-08 RMSDP= 2.72D-06.
 Energy=     .080044381275 NIter=  13.
 Dipole moment=  2.013018  -.058033   .333947
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .004577655    -.002151223    -.001182071
    2          7           -.000409952    -.003313741    -.001943024
    3          1           -.002554100     .001521556     .002426400
    4          7           -.003020188    -.003745388     .006427161
    5          6           -.000839370     .016412584    -.006734383
    6          1           -.002402540    -.006945146    -.002102559
    7          6           -.002937964    -.015429761    -.000299375
    8          6           -.000548571    -.002288662     .002303827
    9          6            .003159744     .000974912     .004073014
   10          6            .005380258     .003956730    -.000581049
   11          6            .002612593     .006701610    -.003553291
   12          1            .001098253     .000863107    -.000409801
   13          1           -.000466475    -.000883167    -.001562838
   14          1           -.002613001    -.000916994    -.001165987
   15          1            .000724984    -.001335744     .002366522
   16          7           -.009102337     .010768384     .008734708
   17          8           -.000721380    -.001229471    -.009090598
   18          8            .008062390    -.002959586     .002293343
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .016412584 RMS      .005001321
 Internal  Forces:  Max      .015177143 RMS      .003189800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  17 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 15 16 17
 Trust test= 1.47D+00 RLast= 4.40D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00218    .00342    .01895    .02060    .02076
     Eigenvalues ---     .02084    .02105    .02108    .02121    .02124
     Eigenvalues ---     .02140    .02209    .02483    .05764    .10795
     Eigenvalues ---     .13349    .15610    .15926    .15995    .16113
     Eigenvalues ---     .16744    .17542    .21424    .22155    .23212
     Eigenvalues ---     .23871    .24999    .25057    .25634    .33485
     Eigenvalues ---     .35313    .35361    .35375    .35491    .36002
     Eigenvalues ---     .36914    .39609    .41104    .41930    .44805
     Eigenvalues ---     .45385    .51311    .54362    .63508    .77078
     Eigenvalues ---     .83057    .98886   1.242791000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.15729609D-03.
 Quartic linear search produced a step of   .35042.
 Iteration  1 RMS(Cart)=   .01427113 RMS(Int)=   .00017610
 Iteration  2 RMS(Cart)=   .00020357 RMS(Int)=   .00013038
 Iteration  3 RMS(Cart)=   .00000410 RMS(Int)=   .00013036
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90835    .00474    .00052    .00576    .00628   1.91462
    R2        1.90979    .00265    .00128    .00431    .00559   1.91538
    R3        2.57084    .00349    .00121    .00787    .00908   2.57992
    R4        2.64968    .01518   -.00533    .01446    .00913   2.65880
    R5        1.89766    .00510    .00010    .00827    .00837   1.90603
    R6        2.69126   -.00118    .00615    .00061    .00678   2.69804
    R7        2.66255    .00337   -.00016   -.00048   -.00062   2.66193
    R8        2.65647   -.00303   -.00213   -.00415   -.00629   2.65018
    R9        2.62406   -.00098    .00079    .00175    .00255   2.62661
   R10        2.66765   -.00361    .00191   -.00336   -.00146   2.66619
   R11        2.60893    .00132   -.00370    .00121   -.00249   2.60644
   R12        2.08474   -.00086   -.00015   -.00148   -.00163   2.08311
   R13        2.08348   -.00097   -.00049   -.00198   -.00247   2.08101
   R14        2.09655   -.00290   -.00019   -.00452   -.00471   2.09185
   R15        2.09598   -.00279   -.00042   -.00428   -.00470   2.09128
   R16        2.77896    .00489   -.00056    .00694    .00638   2.78534
   R17        2.27129    .00636    .00096    .00028    .00124   2.27253
   R18        2.27214    .00588    .00106    .00007    .00112   2.27326
    A1        1.85440    .00122    .00070    .00742    .00814   1.86254
    A2        1.93997    .00392   -.00154    .00834    .00681   1.94679
    A3        1.90176   -.00387   -.00219   -.01264   -.01482   1.88694
    A4        2.13299    .00171    .01205    .00460    .01631   2.14930
    A5        1.93673   -.00505   -.00284   -.02126   -.02471   1.91202
    A6        1.93919    .00418    .01108    .00643    .01725   1.95644
    A7        2.07289    .00508   -.00841   -.00034   -.00888   2.06401
    A8        2.14721   -.00585    .01080   -.00177    .00894   2.15614
    A9        2.05824    .00084   -.00202    .00404    .00196   2.06020
   A10        2.11103   -.00050    .00054   -.00243   -.00187   2.10916
   A11        2.10592   -.00243    .00070   -.00440   -.00370   2.10222
   A12        2.07633    .00487   -.00006    .00989    .00982   2.08615
   A13        2.11359   -.00118    .00049   -.00111   -.00060   2.11299
   A14        2.10102   -.00159    .00039   -.00585   -.00546   2.09556
   A15        2.08802    .00160   -.00122    .00063   -.00061   2.08741
   A16        2.08137   -.00042    .00076    .00059    .00133   2.08270
   A17        2.11743   -.00109    .00459    .00251    .00707   2.12450
   A18        2.05419    .00161   -.00511    .00015   -.00498   2.04921
   A19        2.08746    .00141   -.00051    .00343    .00291   2.09038
   A20        2.08964    .00103   -.00021    .00106    .00085   2.09049
   A21        2.08669    .00076   -.00122    .00127    .00003   2.08672
   A22        2.09537    .00084    .00087    .00465    .00551   2.10088
   A23        2.10408   -.00222    .00018   -.00349   -.00330   2.10078
   A24        2.10276   -.00264   -.00012   -.00640   -.00652   2.09624
   A25        2.08345   -.00202   -.00056   -.00050   -.00134   2.08211
   A26        2.08347   -.00222   -.00072   -.00109   -.00209   2.08138
   A27        2.11080    .00530    .00107    .00607    .00687   2.11767
    D1        -.55329   -.00183    .00754   -.02797   -.02028   -.57356
    D2        1.48449   -.00042    .00615   -.02176   -.01547   1.46902
    D3        1.78903    .00069    .03464   -.03872   -.00422   1.78481
    D4       -2.45637    .00210    .03325   -.03251    .00059  -2.45579
    D5        2.65286   -.00006    .07978   -.08645   -.00636   2.64651
    D6         .31152    .00106    .05874   -.06473   -.00628    .30524
    D7        -.59663    .00081    .08353   -.06484    .01898   -.57765
    D8        3.34521    .00193    .06249   -.04312    .01906   3.36427
    D9       -3.23686    .00005    .00336    .01616    .01935  -3.21751
   D10         .00711   -.00035   -.00110   -.00399   -.00506    .00205
   D11        -.07316   -.00009    .00205    .01005    .01198   -.06118
   D12       -3.11238   -.00048   -.00240   -.01010   -.01243  -3.12481
   D13        3.24112   -.00085   -.00202   -.01770   -.01989   3.22123
   D14        -.00752    .00026    .00127    .00348    .00476   -.00276
   D15         .06375   -.00031   -.00176   -.00985   -.01173    .05202
   D16        3.09829    .00081    .00152    .01134    .01292   3.11121
   D17         .02191   -.00057   -.00058   -.00638   -.00695    .01496
   D18        3.16938   -.00073    .00020   -.00778   -.00756   3.16181
   D19        3.14401    .00009   -.00172   -.00095   -.00268   3.14132
   D20         .00828   -.00007   -.00094   -.00234   -.00329    .00499
   D21        -.00704    .00023   -.00044    .00177    .00127   -.00577
   D22        3.16907   -.00025   -.00088   -.00586   -.00679   3.16228
   D23        3.15407   -.00043    .00070   -.00370   -.00302   3.15105
   D24         .04700   -.00091    .00026   -.01132   -.01108    .03592
   D25        -.02227    .00048    .00076    .00588    .00665   -.01562
   D26       -3.16973    .00064   -.00002    .00728    .00727  -3.16246
   D27       -3.14893    .00005   -.00115    .00036   -.00078  -3.14971
   D28        -.01321    .00021   -.00193    .00177   -.00016   -.01336
   D29         .00785   -.00007    .00008   -.00076   -.00070    .00715
   D30        3.12742    .00009    .00135    .00532    .00663   3.13405
   D31        3.13444    .00036    .00197    .00475    .00674   3.14118
   D32        -.02918    .00052    .00324    .01083    .01407   -.01511
   D33        3.20258   -.00541    .00095   -.02333   -.02240   3.18018
   D34         .06695   -.00560    .00175   -.02481   -.02307    .04388
   D35        -.05007    .00557   -.00114    .02241    .02128   -.02879
   D36        3.09749    .00539   -.00035    .02094    .02061   3.11810
         Item               Value     Threshold  Converged?
 Maximum Force             .015177      .000450     NO 
 RMS     Force             .003190      .000300     NO 
 Maximum Displacement      .069296      .001800     NO 
 RMS     Displacement      .014269      .001200     NO 
 Predicted change in Energy=-6.660476D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .289614   -3.809503     .836436
    2          7           -.690726   -3.784717    1.091079
    3          1           -.727754   -3.661678    2.096476
    4          7          -1.332983   -2.729193     .510346
    5          6           -.708601   -1.494313     .255781
    6          1          -1.868701   -3.053587    -.280292
    7          6            .338312    1.076528    -.257458
    8          6          -1.184447    -.708894    -.837437
    9          6            .295708    -.946034    1.077364
   10          6            .808664     .321205     .826525
   11          6           -.675320     .548848   -1.084930
   12          1          -1.981212   -1.106379   -1.487292
   13          1            .686624   -1.486946    1.953316
   14          1           1.604014     .731214    1.478188
   15          1          -1.052315    1.147607   -1.935841
   16          7            .901505    2.409653    -.536897
   17          8            .456374    3.057533   -1.446998
   18          8           1.747890    2.855004     .192763
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013175    .000000
  3  H    1.626220   1.013574    .000000
  4  N    1.976416   1.365238   1.936915    .000000
  5  C    2.587218   2.438030   2.843589   1.406978    .000000
  6  H    2.544957   1.950085   2.705653   1.008629   2.016071
  7  C    5.007222   5.148706   5.397046   4.226851   2.822882
  8  C    3.819487   3.663826   4.187524   2.433145   1.427739
  9  C    2.873593   3.005223   3.075839   2.480686   1.408632
 10  C    4.163203   4.379128   4.453843   3.740529   2.433916
 11  C    4.859831   4.849230   5.277559   3.704454   2.443996
 12  H    4.226492   3.935333   4.576473   2.654107   2.192791
 13  H    2.607548   2.814302   2.598157   2.775635   2.197346
 14  H    4.770493   5.080288   5.011679   4.640807   3.434449
 15  H    5.836028   5.798346   6.284437   4.592623   3.449795
 16  N    6.398308   6.599676   6.815438   5.700649   4.296711
 17  O    7.238650   7.387426   7.688054   6.365469   4.997592
 18  O    6.852483   7.130197   7.226346   6.385600   4.995485
              6          7          8          9         10
  6  H     .000000
  7  C    4.682871    .000000
  8  C    2.505235   2.417209    .000000
  9  C    3.312050   2.423700   2.431781    .000000
 10  C    4.447758   1.402413   2.793272   1.389942    .000000
 11  C    3.879322   1.410888   1.379267   2.802335   2.430574
 12  H    2.293715   3.414347   1.102334   3.433298   3.895530
 13  H    3.738054   3.402975   3.448851   1.101223   2.134002
 14  H    5.429247   2.175709   3.900198   2.164598   1.106957
 15  H    4.588830   2.180794   2.161144   3.908952   3.431741
 16  N    6.130814   1.473938   3.763888   3.772726   2.495827
 17  O    6.641759   2.313725   4.153291   4.735690   3.574983
 18  O    6.943699   2.313565   4.728771   4.164041   2.775596
             11         12         13         14         15
 11  C     .000000
 12  H    2.146398    .000000
 13  H    3.902600   4.370350    .000000
 14  H    3.434850   5.002466   2.446955    .000000
 15  H    1.106656   2.478810   5.009024   4.345694    .000000
 16  N    2.499862   4.644974   4.629343   2.715003   2.714261
 17  O    2.775847   4.825102   5.680444   3.909674   2.482524
 18  O    3.580893   5.693973   4.803994   2.486664   3.909898
             16         17         18
 16  N     .000000
 17  O    1.202570    .000000
 18  O    1.202958   2.097104    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.632122    -.948874    1.102352
    2          7           3.961640    -.490424     .261064
    3          1           4.083836   -1.215036    -.437032
    4          7           3.046913     .405494    -.212730
    5          6           1.657191     .225391    -.086951
    6          1           3.332050    1.341141     .033430
    7          6          -1.156020     .005218    -.009259
    8          6            .827922    1.386013    -.026031
    9          6           1.030237   -1.035730    -.114278
   10          6           -.355058   -1.143823    -.079448
   11          6           -.546666    1.277621     .007635
   12          1           1.291002    2.386340    -.019581
   13          1           1.609847   -1.969049    -.189528
   14          1           -.828913   -2.144143    -.092679
   15          1          -1.178481    2.184944     .055208
   16          7          -2.623925    -.112425     .053267
   17          8          -3.293980     .885987     .072571
   18          8          -3.128458   -1.203733     .013256
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.6052461       .5605093       .4883811
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.0045863172 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    384.004045 Diff= 3.41D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     45.125983 Diff=-3.39D+01 RMSDP= 9.38D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     23.821270 Diff=-2.13D+00 RMSDP= 4.43D-03.
 It=  4 PL= 4.95D-03 DiagD=F ESCF=     20.653663 Diff=-3.17D-01 RMSDP= 5.39D-04.
 It=  5 PL= 3.24D-03 DiagD=F ESCF=     21.575763 Diff= 9.22D-02 RMSDP= 2.78D-04.
 It=  6 PL= 1.96D-03 DiagD=F ESCF=     21.564589 Diff=-1.12D-03 RMSDP= 3.63D-04.
 It=  7 PL= 2.64D-04 DiagD=F ESCF=     21.552590 Diff=-1.20D-03 RMSDP= 2.47D-05.
 It=  8 PL= 1.64D-04 DiagD=F ESCF=     21.559062 Diff= 6.47D-04 RMSDP= 1.35D-05.
 It=  9 PL= 1.02D-04 DiagD=F ESCF=     21.559037 Diff=-2.58D-06 RMSDP= 1.88D-05.
 It= 10 PL= 1.21D-05 DiagD=F ESCF=     21.559005 Diff=-3.13D-06 RMSDP= 1.70D-06.
 It= 11 PL= 7.58D-06 DiagD=F ESCF=     21.559022 Diff= 1.66D-06 RMSDP= 1.02D-06.
 It= 12 PL= 4.78D-06 DiagD=F ESCF=     21.559022 Diff=-1.33D-08 RMSDP= 1.75D-06.
 Energy=     .079229487326 NIter=  13.
 Dipole moment=  2.007224  -.072121   .320630
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .001426841    -.000769706    -.000066190
    2          7           -.000786805     .005011491    -.001363564
    3          1           -.000720264     .000004441     .000272712
    4          7           -.000513533    -.006906508     .005904041
    5          6           -.001983039     .009189143    -.009571243
    6          1           -.000352481    -.002257735    -.000569256
    7          6           -.002263471    -.008803875    -.001299791
    8          6            .000308398    -.004577921     .004654710
    9          6            .001971083     .000175261     .002971368
   10          6            .003328351     .001572737     .000201856
   11          6            .002055373     .005528588    -.001480288
   12          1            .000531333     .000709029    -.000439188
   13          1           -.001057720    -.001989819    -.001065823
   14          1           -.001346188    -.000463907    -.000273433
   15          1            .000211284    -.000859173     .000892151
   16          7           -.004990959     .007841777     .005266840
   17          8           -.000017613    -.001301851    -.004752411
   18          8            .004199412    -.002101972     .000717509
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .009571243 RMS      .003499709
 Internal  Forces:  Max      .008905923 RMS      .002122218

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  18 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 15 16 17 18
 Trust test= 1.22D+00 RLast= 8.96D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00209    .00289    .01939    .02058    .02078
     Eigenvalues ---     .02084    .02104    .02108    .02119    .02130
     Eigenvalues ---     .02145    .02209    .02453    .05789    .10586
     Eigenvalues ---     .14128    .15927    .15985    .16029    .16232
     Eigenvalues ---     .16616    .18441    .21079    .22070    .23208
     Eigenvalues ---     .24148    .25000    .25021    .25534    .34753
     Eigenvalues ---     .35322    .35374    .35382    .35573    .36053
     Eigenvalues ---     .38495    .39530    .41521    .41944    .44930
     Eigenvalues ---     .45426    .52585    .54183    .62390    .69744
     Eigenvalues ---     .91944    .98881   1.128331000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-9.01389067D-04.
 Quartic linear search produced a step of   .28495.
 Iteration  1 RMS(Cart)=   .08700563 RMS(Int)=   .00440851
 Iteration  2 RMS(Cart)=   .00576434 RMS(Int)=   .00035423
 Iteration  3 RMS(Cart)=   .00072281 RMS(Int)=   .00011754
 Iteration  4 RMS(Cart)=   .00010207 RMS(Int)=   .00008143
 Iteration  5 RMS(Cart)=   .00001381 RMS(Int)=   .00008103
 Iteration  6 RMS(Cart)=   .00000201 RMS(Int)=   .00008101
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91462    .00142    .00179   -.00010    .00169   1.91631
    R2        1.91538    .00030    .00159   -.00055    .00105   1.91643
    R3        2.57992   -.00381    .00259   -.00568   -.00310   2.57683
    R4        2.65880    .00549    .00260   -.00404   -.00144   2.65736
    R5        1.90603    .00136    .00239   -.00115    .00124   1.90727
    R6        2.69804   -.00423    .00193   -.00053    .00140   2.69944
    R7        2.66193    .00074   -.00018    .00393    .00375   2.66568
    R8        2.65018   -.00043   -.00179   -.00061   -.00240   2.64778
    R9        2.62661   -.00075    .00073   -.00053    .00019   2.62680
   R10        2.66619   -.00179   -.00042    .00043    .00002   2.66621
   R11        2.60644    .00260   -.00071    .00041   -.00030   2.60613
   R12        2.08311   -.00038   -.00046   -.00038   -.00084   2.08226
   R13        2.08101   -.00025   -.00070   -.00027   -.00097   2.08004
   R14        2.09185   -.00130   -.00134   -.00082   -.00216   2.08969
   R15        2.09128   -.00122   -.00134   -.00072   -.00206   2.08922
   R16        2.78534    .00347    .00182    .00300    .00481   2.79015
   R17        2.27253    .00290    .00035    .00100    .00135   2.27388
   R18        2.27326    .00261    .00032    .00099    .00131   2.27458
    A1        1.86254    .00011    .00232    .00053    .00285   1.86539
    A2        1.94679    .00153    .00194    .00022    .00216   1.94895
    A3        1.88694   -.00059   -.00422    .00456    .00034   1.88728
    A4        2.14930   -.00397    .00465    .00792    .01230   2.16160
    A5        1.91202    .00033   -.00704    .00441   -.00305   1.90897
    A6        1.95644    .00279    .00492    .01401    .01870   1.97514
    A7        2.06401    .00699   -.00253    .00163   -.00093   2.06308
    A8        2.15614   -.00891    .00255   -.00274   -.00022   2.15592
    A9        2.06020    .00192    .00056    .00073    .00127   2.06146
   A10        2.10916   -.00008   -.00053    .00080    .00026   2.10942
   A11        2.10222   -.00206   -.00105   -.00284   -.00390   2.09831
   A12        2.08615    .00239    .00280    .00304    .00584   2.09199
   A13        2.11299   -.00122   -.00017   -.00153   -.00170   2.11128
   A14        2.09556   -.00095   -.00156   -.00014   -.00170   2.09386
   A15        2.08741    .00149   -.00017    .00213    .00196   2.08936
   A16        2.08270   -.00027    .00038   -.00060   -.00022   2.08248
   A17        2.12450   -.00244    .00201   -.00229   -.00028   2.12422
   A18        2.04921    .00253   -.00142    .00153    .00010   2.04932
   A19        2.09038    .00130    .00083    .00229    .00311   2.09349
   A20        2.09049    .00076    .00024    .00064    .00087   2.09136
   A21        2.08672    .00077    .00001    .00063    .00063   2.08736
   A22        2.10088    .00017    .00157   -.00048    .00109   2.10196
   A23        2.10078   -.00126   -.00094   -.00187   -.00281   2.09797
   A24        2.09624   -.00113   -.00186   -.00116   -.00302   2.09322
   A25        2.08211   -.00135   -.00038   -.00174   -.00230   2.07981
   A26        2.08138   -.00136   -.00060   -.00187   -.00264   2.07874
   A27        2.11767    .00310    .00196    .00437    .00616   2.12383
    D1        -.57356   -.00035   -.00578    .03967    .03397   -.53960
    D2        1.46902    .00029   -.00441    .04322    .03888   1.50791
    D3        1.78481    .00012   -.00120    .07782    .07655   1.86137
    D4       -2.45579    .00076    .00017    .08137    .08147  -2.37432
    D5        2.64651    .00069   -.00181    .16889    .16726   2.81377
    D6         .30524    .00124   -.00179    .13366    .13170    .43694
    D7        -.57765    .00084    .00541    .16338    .16896   -.40869
    D8        3.36427    .00139    .00543    .12815    .13340   3.49766
    D9       -3.21751   -.00059    .00551   -.00974   -.00426  -3.22177
   D10         .00205   -.00020   -.00144   -.00436   -.00579   -.00375
   D11        -.06118   -.00050    .00341   -.01011   -.00672   -.06791
   D12       -3.12481   -.00010   -.00354   -.00474   -.00826  -3.13307
   D13        3.22123   -.00025   -.00567    .00808    .00238   3.22360
   D14        -.00276    .00013    .00136    .00262    .00397    .00121
   D15         .05202    .00009   -.00334    .00997    .00660    .05861
   D16        3.11121    .00047    .00368    .00451    .00820   3.11941
   D17         .01496   -.00032   -.00198   -.00426   -.00623    .00873
   D18        3.16181   -.00046   -.00215   -.00602   -.00817   3.15364
   D19        3.14132    .00014   -.00076    .00239    .00163   3.14295
   D20         .00499    .00001   -.00094    .00063   -.00031    .00468
   D21        -.00577    .00015    .00036    .00165    .00199   -.00378
   D22        3.16228   -.00010   -.00193   -.00010   -.00205   3.16023
   D23        3.15105   -.00032   -.00086   -.00501   -.00588   3.14518
   D24         .03592   -.00058   -.00316   -.00676   -.00992    .02600
   D25        -.01562    .00025    .00190    .00250    .00440   -.01122
   D26       -3.16246    .00038    .00207    .00425    .00633  -3.15613
   D27       -3.14971    .00005   -.00022    .00129    .00108  -3.14863
   D28        -.01336    .00019   -.00004    .00304    .00301   -.01036
   D29         .00715    .00000   -.00020    .00180    .00161    .00876
   D30        3.13405   -.00009    .00189    .00220    .00408   3.13813
   D31        3.14118    .00019    .00192    .00303    .00496   3.14614
   D32        -.01511    .00011    .00401    .00342    .00743   -.00767
   D33        3.18018   -.00327   -.00638   -.00518   -.01158   3.16861
   D34         .04388   -.00342   -.00657   -.00697   -.01354    .03034
   D35        -.02879    .00340    .00606    .00751    .01358   -.01521
   D36        3.11810    .00326    .00587    .00573    .01161   3.12971
         Item               Value     Threshold  Converged?
 Maximum Force             .008906      .000450     NO 
 RMS     Force             .002122      .000300     NO 
 Maximum Displacement      .402103      .001800     NO 
 RMS     Displacement      .086756      .001200     NO 
 Predicted change in Energy=-4.449580D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .294128   -3.759141    1.049746
    2          7           -.714672   -3.764857    1.152821
    3          1           -.910908   -3.620042    2.137187
    4          7          -1.298267   -2.752294     .450300
    5          6           -.684513   -1.510000     .210600
    6          1          -1.758426   -3.131538    -.364001
    7          6            .335271    1.075867    -.258243
    8          6          -1.192555    -.699454    -.850282
    9          6            .342631    -.979592    1.018985
   10          6            .843876     .296391     .789107
   11          6           -.696427     .567474   -1.075411
   12          1          -2.000586   -1.084524   -1.492902
   13          1            .762967   -1.544432    1.865054
   14          1           1.651599     .693948    1.431259
   15          1          -1.099104    1.188878   -1.896379
   16          7            .878518    2.425210    -.511554
   17          8            .408829    3.089509   -1.398120
   18          8           1.749946    2.849013     .202440
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014068    .000000
  3  H    1.629106   1.014129    .000000
  4  N    1.977068   1.363600   1.936136    .000000
  5  C    2.592400   2.443987   2.866229   1.406216    .000000
  6  H    2.570125   1.947117   2.685678   1.009286   2.028014
  7  C    5.008975   5.150349   5.416882   4.222002   2.818951
  8  C    3.896411   3.692897   4.187377   2.432455   1.428482
  9  C    2.780143   2.982199   3.129491   2.481617   1.410619
 10  C    4.100915   4.365215   4.498337   3.741397   2.435917
 11  C    4.921086   4.871801   5.282242   3.702818   2.443331
 12  H    4.345613   3.979650   4.560022   2.655324   2.194311
 13  H    2.406132   2.760612   2.680311   2.776535   2.198545
 14  H    4.671004   5.055463   5.067078   4.641182   3.435813
 15  H    5.924833   5.829657   6.279393   4.591231   3.448940
 16  N    6.405105   6.604948   6.838344   5.698255   4.295399
 17  O    7.273872   7.399452   7.697933   6.360620   4.993882
 18  O    6.819460   7.121857   7.257552   6.381824   4.992760
              6          7          8          9         10
  6  H     .000000
  7  C    4.700746    .000000
  8  C    2.543956   2.415891    .000000
  9  C    3.310282   2.419974   2.435042    .000000
 10  C    4.455596   1.401143   2.797562   1.390044    .000000
 11  C    3.913647   1.410897   1.379106   2.803489   2.433608
 12  H    2.350176   3.412902   1.101887   3.436751   3.899418
 13  H    3.720889   3.399600   3.451246   1.100709   2.133739
 14  H    5.430061   2.175545   3.903358   2.164278   1.105815
 15  H    4.631294   2.180297   2.160752   3.908991   3.432716
 16  N    6.152454   1.476486   3.763988   3.771260   2.494953
 17  O    6.668420   2.315056   4.149795   4.733324   3.574175
 18  O    6.956761   2.314644   4.728441   4.159988   2.771465
             11         12         13         14         15
 11  C     .000000
 12  H    2.145746    .000000
 13  H    3.903372   4.373170    .000000
 14  H    3.436949   5.005210   2.447078    .000000
 15  H    1.105567   2.478673   5.008660   4.345630    .000000
 16  N    2.499914   4.644407   4.628140   2.714672   2.712425
 17  O    2.772434   4.820458   5.678655   3.910060   2.476797
 18  O    3.580931   5.693275   4.800081   2.482736   3.908731
             16         17         18
 16  N     .000000
 17  O    1.203287    .000000
 18  O    1.203654   2.101957    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.639102   -1.125072     .909107
    2          7           3.966225    -.521067     .163116
    3          1           4.107018   -1.108782    -.651270
    4          7           3.043356     .431028    -.155054
    5          6           1.654164     .243678    -.043302
    6          1           3.352514    1.326562     .192937
    7          6          -1.154420     .005320    -.004237
    8          6            .817548    1.400978    -.007364
    9          6           1.035148   -1.023760    -.059580
   10          6           -.349827   -1.141137    -.042569
   11          6           -.556449    1.283188     .006481
   12          1           1.273127    2.404260    -.002119
   13          1           1.622059   -1.953682    -.107955
   14          1           -.817021   -2.143365    -.052311
   15          1          -1.195616    2.184959     .029995
   16          7          -2.625184    -.120162     .029192
   17          8          -3.298816     .876884     .033506
   18          8          -3.119803   -1.217269     .007026
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.6011485       .5612553       .4875799
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.9513262478 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:  29 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)
  O: (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= 9.57D-01 DiagD=T ESCF=    389.919967 Diff= 3.47D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     46.296848 Diff=-3.44D+01 RMSDP= 9.69D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     23.960055 Diff=-2.23D+00 RMSDP= 4.73D-03.
 It=  4 PL= 5.47D-03 DiagD=F ESCF=     20.424046 Diff=-3.54D-01 RMSDP= 6.47D-04.
 It=  5 PL= 3.60D-03 DiagD=F ESCF=     21.432562 Diff= 1.01D-01 RMSDP= 3.47D-04.
 It=  6 PL= 2.16D-03 DiagD=F ESCF=     21.415208 Diff=-1.74D-03 RMSDP= 4.65D-04.
 It=  7 PL= 2.50D-04 DiagD=F ESCF=     21.395580 Diff=-1.96D-03 RMSDP= 2.88D-05.
 It=  8 PL= 1.65D-04 DiagD=F ESCF=     21.406349 Diff= 1.08D-03 RMSDP= 1.56D-05.
 It=  9 PL= 1.03D-04 DiagD=F ESCF=     21.406315 Diff=-3.40D-06 RMSDP= 2.24D-05.
 It= 10 PL= 1.47D-05 DiagD=F ESCF=     21.406272 Diff=-4.26D-06 RMSDP= 1.68D-06.
 It= 11 PL= 8.48D-06 DiagD=F ESCF=     21.406296 Diff= 2.39D-06 RMSDP= 9.07D-07.
 It= 12 PL= 5.72D-06 DiagD=F ESCF=     21.406296 Diff=-1.09D-08 RMSDP= 1.45D-06.
 Energy=     .078668218258 NIter=  13.
 Dipole moment=  2.060594  -.081981   .255749
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000545240    -.000544554     .000117893
    2          7            .000641594     .003665454    -.001641443
    3          1           -.000196887     .000334229    -.000097412
    4          7           -.001506614    -.005048142     .004578285
    5          6           -.001938538     .006931926    -.007586128
    6          1            .000350332    -.000086803    -.000327451
    7          6           -.001941251    -.004712017    -.002118970
    8          6            .000981235    -.005611184     .004491062
    9          6            .000854046     .000000761     .002040298
   10          6            .001657241     .000166392     .000580044
   11          6            .002342999     .004437592    -.000268790
   12          1            .000307145     .000387407    -.000199426
   13          1           -.000870923    -.001581651    -.000687345
   14          1           -.000642739    -.000294781    -.000132184
   15          1            .000015201    -.000573391     .000328422
   16          7           -.002916227     .005288200     .003505623
   17          8            .001151850    -.001348729    -.001343762
   18          8            .001166296    -.001410708    -.001238717
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .007586128 RMS      .002565882
 Internal  Forces:  Max      .006423863 RMS      .001495107

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  19 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 17 18 19
 Trust test= 1.26D+00 RLast= 3.30D-01 DXMaxT set to 9.90D-01
     Eigenvalues ---     .00231    .00509    .01897    .02053    .02080
     Eigenvalues ---     .02085    .02098    .02105    .02112    .02128
     Eigenvalues ---     .02144    .02209    .02399    .05768    .08221
     Eigenvalues ---     .14176    .15921    .15998    .16014    .16086
     Eigenvalues ---     .16283    .17705    .20431    .22052    .23090
     Eigenvalues ---     .24196    .25001    .25009    .25520    .34715
     Eigenvalues ---     .35291    .35359    .35376    .35499    .36007
     Eigenvalues ---     .36851    .39596    .41271    .41885    .42841
     Eigenvalues ---     .45394    .46917    .53293    .54621    .70328
     Eigenvalues ---     .94385    .98874   1.139331000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-6.43240179D-04.
 Quartic linear search produced a step of   .12334.
 Iteration  1 RMS(Cart)=   .02997896 RMS(Int)=   .00065198
 Iteration  2 RMS(Cart)=   .00075362 RMS(Int)=   .00008078
 Iteration  3 RMS(Cart)=   .00003705 RMS(Int)=   .00007662
 Iteration  4 RMS(Cart)=   .00000211 RMS(Int)=   .00007659
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91631    .00053    .00021    .00243    .00264   1.91895
    R2        1.91643   -.00001    .00013    .00168    .00180   1.91823
    R3        2.57683   -.00298   -.00038    .00294    .00256   2.57939
    R4        2.65736    .00200   -.00018    .01544    .01527   2.67263
    R5        1.90727    .00014    .00015    .00412    .00427   1.91155
    R6        2.69944   -.00532    .00017   -.01034   -.01016   2.68928
    R7        2.66568   -.00040    .00046    .00260    .00307   2.66875
    R8        2.64778    .00059   -.00030   -.00027   -.00056   2.64722
    R9        2.62680   -.00074    .00002   -.00062   -.00059   2.62621
   R10        2.66621   -.00183    .00000   -.00548   -.00548   2.66072
   R11        2.60613    .00258   -.00004    .00547    .00543   2.61156
   R12        2.08226   -.00024   -.00010   -.00111   -.00121   2.08105
   R13        2.08004   -.00005   -.00012   -.00081   -.00093   2.07911
   R14        2.08969   -.00065   -.00027   -.00347   -.00373   2.08595
   R15        2.08922   -.00057   -.00025   -.00323   -.00349   2.08573
   R16        2.79015    .00193    .00059    .00864    .00923   2.79938
   R17        2.27388   -.00020    .00017   -.00034   -.00018   2.27371
   R18        2.27458   -.00039    .00016   -.00063   -.00047   2.27411
    A1        1.86539    .00001    .00035    .00510    .00545   1.87085
    A2        1.94895    .00105    .00027    .01083    .01110   1.96005
    A3        1.88728   -.00076    .00004   -.00715   -.00710   1.88017
    A4        2.16160   -.00425    .00152   -.00979   -.00842   2.15318
    A5        1.90897    .00158   -.00038   -.01056   -.01110   1.89787
    A6        1.97514    .00142    .00231   -.00126    .00084   1.97599
    A7        2.06308    .00445   -.00011    .01000    .00986   2.07294
    A8        2.15592   -.00642   -.00003   -.01610   -.01617   2.13976
    A9        2.06146    .00198    .00016    .00702    .00716   2.06862
   A10        2.10942   -.00027    .00003   -.00268   -.00264   2.10678
   A11        2.09831   -.00132   -.00048   -.00627   -.00675   2.09156
   A12        2.09199    .00101    .00072    .00945    .01017   2.10216
   A13        2.11128   -.00077   -.00021   -.00261   -.00283   2.10845
   A14        2.09386   -.00062   -.00021   -.00487   -.00509   2.08877
   A15        2.08936    .00084    .00024    .00418    .00442   2.09378
   A16        2.08248   -.00007   -.00003   -.00152   -.00154   2.08093
   A17        2.12422   -.00182   -.00003   -.00537   -.00541   2.11881
   A18        2.04932    .00210    .00001    .00817    .00817   2.05749
   A19        2.09349    .00085    .00038    .00371    .00408   2.09757
   A20        2.09136    .00047    .00011    .00260    .00269   2.09406
   A21        2.08736    .00066    .00008    .00440    .00448   2.09183
   A22        2.10196   -.00004    .00013    .00048    .00062   2.10259
   A23        2.09797   -.00053   -.00035   -.00523   -.00558   2.09239
   A24        2.09322   -.00048   -.00037   -.00421   -.00459   2.08863
   A25        2.07981   -.00038   -.00028   -.00251   -.00313   2.07669
   A26        2.07874   -.00033   -.00033   -.00248   -.00314   2.07561
   A27        2.12383    .00087    .00076    .00663    .00705   2.13088
    D1        -.53960    .00018    .00419   -.03943   -.03529   -.57489
    D2        1.50791    .00033    .00480   -.03141   -.02667   1.48123
    D3        1.86137   -.00050    .00944   -.06847   -.05897   1.80239
    D4       -2.37432   -.00035    .01005   -.06045   -.05035  -2.42467
    D5        2.81377   -.00038    .02063   -.07618   -.05551   2.75825
    D6         .43694    .00039    .01624   -.04266   -.02638    .41056
    D7        -.40869   -.00018    .02084   -.06220   -.04139   -.45008
    D8        3.49766    .00058    .01645   -.02867   -.01225   3.48541
    D9       -3.22177   -.00031   -.00053    .00662    .00621  -3.21556
   D10        -.00375   -.00009   -.00071   -.00549   -.00622   -.00997
   D11        -.06791   -.00028   -.00083    .00175    .00102   -.06689
   D12       -3.13307   -.00006   -.00102   -.01036   -.01142  -3.14449
   D13        3.22360   -.00021    .00029   -.00792   -.00753   3.21607
   D14         .00121    .00009    .00049    .00619    .00668    .00789
   D15         .05861    .00002    .00081   -.00158   -.00073    .05789
   D16        3.11941    .00032    .00101    .01252    .01349   3.13290
   D17         .00873   -.00016   -.00077   -.00535   -.00613    .00260
   D18        3.15364   -.00023   -.00101   -.00705   -.00807   3.14558
   D19        3.14295    .00003    .00020   -.00078   -.00058   3.14237
   D20         .00468   -.00005   -.00004   -.00248   -.00252    .00216
   D21        -.00378    .00004    .00025   -.00081   -.00055   -.00433
   D22        3.16023   -.00013   -.00025   -.00671   -.00696   3.15328
   D23        3.14518   -.00015   -.00072   -.00538   -.00610   3.13908
   D24         .02600   -.00031   -.00122   -.01128   -.01250    .01350
   D25        -.01122    .00016    .00054    .00603    .00657   -.00464
   D26       -3.15613    .00023    .00078    .00773    .00851  -3.14762
   D27       -3.14863    .00005    .00013    .00294    .00309  -3.14554
   D28        -.01036    .00012    .00037    .00464    .00502   -.00534
   D29         .00876   -.00004    .00020   -.00060   -.00037    .00839
   D30        3.13813   -.00006    .00050    .00429    .00483   3.14296
   D31        3.14614    .00008    .00061    .00252    .00315   3.14929
   D32        -.00767    .00005    .00092    .00741    .00834    .00067
   D33        3.16861   -.00208   -.00143   -.02230   -.02374   3.14486
   D34         .03034   -.00215   -.00167   -.02403   -.02569    .00465
   D35        -.01521    .00212    .00167    .02096    .02263    .00742
   D36        3.12971    .00204    .00143    .01923    .02068   3.15039
         Item               Value     Threshold  Converged?
 Maximum Force             .006424      .000450     NO 
 RMS     Force             .001495      .000300     NO 
 Maximum Displacement      .143679      .001800     NO 
 RMS     Displacement      .029948      .001200     NO 
 Predicted change in Energy=-3.230490D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .305202   -3.779791     .981021
    2          7           -.696609   -3.762698    1.146106
    3          1           -.834359   -3.605033    2.139363
    4          7          -1.315012   -2.747957     .474555
    5          6           -.704985   -1.497346     .221438
    6          1          -1.785983   -3.132756    -.333742
    7          6            .330788    1.069244    -.252096
    8          6          -1.197060    -.699427    -.849268
    9          6            .321490    -.972519    1.037117
   10          6            .832629     .298729     .804708
   11          6           -.691069     .565792   -1.079618
   12          1          -1.995297   -1.086360   -1.501837
   13          1            .731121   -1.545196    1.882527
   14          1           1.633283     .698006    1.451230
   15          1          -1.081855    1.182726   -1.907193
   16          7            .878387    2.422454    -.503915
   17          8            .433100    3.071581   -1.413875
   18          8           1.757848    2.835800     .205929
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.015465    .000000
  3  H    1.634288   1.015083    .000000
  4  N    1.986525   1.364955   1.933182    .000000
  5  C    2.609022   2.446814   2.852633   1.414294    .000000
  6  H    2.553490   1.942553   2.691632   1.011547   2.037485
  7  C    5.003435   5.134021   5.378243   4.219917   2.807925
  8  C    3.885278   3.689932   4.184019   2.441904   1.423104
  9  C    2.807880   2.972121   3.079133   2.479273   1.412242
 10  C    4.116259   4.353195   4.449664   3.742147   2.435231
 11  C    4.911504   4.867207   5.270498   3.712909   2.439155
 12  H    4.325673   3.982584   4.577098   2.670172   2.191686
 13  H    2.446943   2.738255   2.599926   2.759652   2.196340
 14  H    4.694205   5.041763   5.007886   4.639073   3.435034
 15  H    5.906968   5.824797   6.273635   4.601886   3.443237
 16  N    6.403235   6.592366   6.800810   5.701014   4.289294
 17  O    7.259007   7.384925   7.668711   6.363104   4.984434
 18  O    6.817404   7.102709   7.207082   6.379105   4.984170
              6          7          8          9         10
  6  H     .000000
  7  C    4.705761    .000000
  8  C    2.556108   2.412288    .000000
  9  C    3.314713   2.414736   2.437011    .000000
 10  C    4.464111   1.400847   2.802069   1.389729    .000000
 11  C    3.928667   1.407995   1.381979   2.805752   2.437963
 12  H    2.365586   3.408688   1.101247   3.439004   3.903304
 13  H    3.710526   3.398849   3.449045   1.100216   2.138237
 14  H    5.436198   2.176150   3.905887   2.164011   1.103839
 15  H    4.647034   2.178942   2.162169   3.909401   3.435274
 16  N    6.163456   1.481370   3.764690   3.769716   2.494954
 17  O    6.677187   2.317230   4.146891   4.730176   3.573576
 18  O    6.962302   2.316680   4.726813   4.154190   2.766098
             11         12         13         14         15
 11  C     .000000
 12  H    2.146831    .000000
 13  H    3.905534   4.370103    .000000
 14  H    3.438791   5.007111   2.455986    .000000
 15  H    1.103722   2.479403   5.009033   4.345795    .000000
 16  N    2.498364   4.643887   4.632391   2.714071   2.710842
 17  O    2.766670   4.815945   5.680644   3.909364   2.471078
 18  O    3.578095   5.690861   4.801904   2.477187   3.906642
             16         17         18
 16  N     .000000
 17  O    1.203193    .000000
 18  O    1.203405   2.105781    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.633880   -1.076068     .986069
    2          7           3.953825    -.525569     .195021
    3          1           4.069330   -1.162652    -.586758
    4          7           3.047410     .425722    -.174518
    5          6           1.648261     .252092    -.062887
    6          1           3.365576    1.325460     .160848
    7          6          -1.148420     .006762    -.009649
    8          6            .816673    1.405878    -.013271
    9          6           1.035903   -1.020397    -.077700
   10          6           -.348273   -1.142226    -.053965
   11          6           -.559912    1.285745     .007895
   12          1           1.269140    2.409764     .001979
   13          1           1.632985   -1.943350    -.123783
   14          1           -.814263   -2.142780    -.068309
   15          1          -1.199735    2.184554     .039077
   16          7          -2.623869    -.121996     .020801
   17          8          -3.295606     .875627     .055316
   18          8          -3.112377   -1.221771     .014585
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5809493       .5627464       .4887162
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       301.9666485096 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    383.202211 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     44.985666 Diff=-3.38D+01 RMSDP= 9.41D-03.
 It=  3 PL= 3.14D-02 DiagD=T ESCF=     23.592774 Diff=-2.14D+00 RMSDP= 4.44D-03.
 It=  4 PL= 5.92D-03 DiagD=F ESCF=     20.405362 Diff=-3.19D-01 RMSDP= 5.26D-04.
 It=  5 PL= 3.39D-03 DiagD=F ESCF=     21.335879 Diff= 9.31D-02 RMSDP= 2.67D-04.
 It=  6 PL= 2.02D-03 DiagD=F ESCF=     21.325377 Diff=-1.05D-03 RMSDP= 3.42D-04.
 It=  7 PL= 1.83D-04 DiagD=F ESCF=     21.314553 Diff=-1.08D-03 RMSDP= 2.29D-05.
 It=  8 PL= 1.13D-04 DiagD=F ESCF=     21.320421 Diff= 5.87D-04 RMSDP= 1.26D-05.
 It=  9 PL= 7.00D-05 DiagD=F ESCF=     21.320399 Diff=-2.23D-06 RMSDP= 1.70D-05.
 It= 10 PL= 1.13D-05 DiagD=F ESCF=     21.320374 Diff=-2.54D-06 RMSDP= 2.14D-06.
 It= 11 PL= 7.25D-06 DiagD=F ESCF=     21.320386 Diff= 1.23D-06 RMSDP= 1.43D-06.
 3-point extrapolation.
 It= 12 PL= 4.57D-06 DiagD=F ESCF=     21.320386 Diff=-2.41D-08 RMSDP= 2.50D-06.
 Energy=     .078352497539 NIter=  13.
 Dipole moment=  1.987315  -.073809   .275376
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000994626     .000684975     .000269011
    2          7           -.000724578     .005068097    -.000818985
    3          1            .000777582    -.000558817    -.000818782
    4          7            .000582900    -.003063888     .002481664
    5          6           -.000911653    -.001333358    -.004490736
    6          1            .001102291     .001885544     .000227592
    7          6           -.000737942     .001376452    -.001574764
    8          6            .000602134    -.003425011     .002935714
    9          6            .000186657     .000067268     .000464809
   10          6           -.000358960    -.001591920     .000775314
   11          6            .000920746     .001578018     .001073328
   12          1           -.000147403     .000151693    -.000160851
   13          1           -.000518467    -.000929470    -.000117638
   14          1            .000304194     .000147805     .000321248
   15          1           -.000250444    -.000003924    -.000559730
   16          7            .000520163     .000165762    -.000266918
   17          8            .000982674    -.000344447     .001548190
   18          8           -.001335265     .000125221    -.001288468
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .005068097 RMS      .001467193
 Internal  Forces:  Max      .004961681 RMS      .001204064

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  20 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 17 18 19 20
 Trust test= 9.77D-01 RLast= 1.37D-01 DXMaxT set to 9.90D-01
     Eigenvalues ---     .00235    .00501    .01980    .02038    .02075
     Eigenvalues ---     .02084    .02089    .02104    .02113    .02129
     Eigenvalues ---     .02157    .02208    .02420    .05731    .09300
     Eigenvalues ---     .14573    .15838    .15954    .16005    .16174
     Eigenvalues ---     .16576    .18840    .20404    .22080    .23138
     Eigenvalues ---     .24607    .24993    .25017    .25608    .31560
     Eigenvalues ---     .34924    .35334    .35375    .35396    .35642
     Eigenvalues ---     .36075    .40024    .40251    .41789    .42095
     Eigenvalues ---     .45413    .46432    .53928    .54663    .70797
     Eigenvalues ---     .95877    .98879   1.184851000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-2.05798295D-04.
 Quartic linear search produced a step of  -.03594.
 Iteration  1 RMS(Cart)=   .01753292 RMS(Int)=   .00015146
 Iteration  2 RMS(Cart)=   .00021446 RMS(Int)=   .00001150
 Iteration  3 RMS(Cart)=   .00000510 RMS(Int)=   .00001109
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91895   -.00104   -.00009   -.00023   -.00033   1.91862
    R2        1.91823   -.00099   -.00006   -.00067   -.00074   1.91749
    R3        2.57939   -.00496   -.00009   -.00259   -.00268   2.57671
    R4        2.67263   -.00363   -.00055    .00075    .00020   2.67283
    R5        1.91155   -.00141   -.00015   -.00050   -.00066   1.91089
    R6        2.68928   -.00333    .00037   -.00615   -.00578   2.68349
    R7        2.66875   -.00086   -.00011    .00249    .00238   2.67113
    R8        2.64722    .00164    .00002    .00237    .00239   2.64960
    R9        2.62621   -.00046    .00002   -.00174   -.00172   2.62449
   R10        2.66072   -.00029    .00020   -.00235   -.00215   2.65857
   R11        2.61156    .00180   -.00020    .00331    .00312   2.61468
   R12        2.08105    .00015    .00004    .00007    .00012   2.08117
   R13        2.07911    .00020    .00003    .00015    .00018   2.07929
   R14        2.08595    .00046    .00013    .00010    .00024   2.08619
   R15        2.08573    .00051    .00013    .00027    .00039   2.08613
   R16        2.79938    .00001   -.00033    .00061    .00028   2.79966
   R17        2.27371   -.00172    .00001   -.00086   -.00085   2.27285
   R18        2.27411   -.00169    .00002   -.00090   -.00088   2.27322
    A1        1.87085   -.00040   -.00020   -.00124   -.00144   1.86941
    A2        1.96005   -.00109   -.00040   -.00075   -.00115   1.95890
    A3        1.88017    .00114    .00026    .00231    .00257   1.88274
    A4        2.15318   -.00395    .00030   -.00748   -.00720   2.14599
    A5        1.89787    .00286    .00040    .00413    .00449   1.90237
    A6        1.97599   -.00022   -.00003   -.00601   -.00605   1.96994
    A7        2.07294    .00215   -.00035    .00467    .00429   2.07724
    A8        2.13976   -.00322    .00058   -.00662   -.00605   2.13370
    A9        2.06862    .00105   -.00026    .00140    .00113   2.06975
   A10        2.10678    .00005    .00009   -.00032   -.00022   2.10655
   A11        2.09156   -.00017    .00024   -.00079   -.00055   2.09101
   A12        2.10216   -.00078   -.00037    .00007   -.00029   2.10186
   A13        2.10845   -.00021    .00010   -.00057   -.00047   2.10799
   A14        2.08877    .00007    .00018    .00020    .00038   2.08915
   A15        2.09378    .00033   -.00016    .00223    .00207   2.09585
   A16        2.08093   -.00011    .00006   -.00167   -.00162   2.07931
   A17        2.11881   -.00111    .00019   -.00361   -.00342   2.11539
   A18        2.05749    .00106   -.00029    .00392    .00363   2.06111
   A19        2.09757    .00013   -.00015    .00011   -.00004   2.09753
   A20        2.09406    .00004   -.00010    .00069    .00059   2.09464
   A21        2.09183    .00028   -.00016    .00174    .00158   2.09341
   A22        2.10259   -.00035   -.00002   -.00194   -.00197   2.10062
   A23        2.09239    .00029    .00020   -.00057   -.00037   2.09203
   A24        2.08863    .00049    .00016    .00049    .00066   2.08929
   A25        2.07669    .00050    .00011    .00079    .00091   2.07760
   A26        2.07561    .00060    .00011    .00104    .00117   2.07678
   A27        2.13088   -.00111   -.00025   -.00184   -.00209   2.12880
    D1        -.57489    .00091    .00127    .01963    .02091   -.55398
    D2        1.48123    .00051    .00096    .01913    .02011   1.50134
    D3        1.80239   -.00038    .00212    .00613    .00824   1.81063
    D4       -2.42467   -.00078    .00181    .00564    .00744  -2.41723
    D5        2.75825    .00029    .00200    .02573    .02774   2.78599
    D6         .41056    .00057    .00095    .03600    .03692    .44747
    D7        -.45008   -.00010    .00149    .01594    .01746   -.43262
    D8        3.48541    .00019    .00044    .02621    .02664   3.51205
    D9       -3.21556   -.00053   -.00022   -.01137   -.01163  -3.22718
   D10        -.00997    .00000    .00022   -.00167   -.00144   -.01142
   D11        -.06689   -.00037   -.00004   -.00926   -.00932   -.07621
   D12       -3.14449    .00016    .00041    .00044    .00086  -3.14362
   D13        3.21607    .00032    .00027    .01041    .01066   3.22672
   D14         .00789   -.00002   -.00024    .00078    .00054    .00843
   D15         .05789    .00029    .00003    .00984    .00984    .06773
   D16        3.13290   -.00005   -.00048    .00020   -.00028   3.13262
   D17         .00260    .00004    .00022   -.00051   -.00029    .00231
   D18        3.14558    .00002    .00029   -.00117   -.00088   3.14470
   D19        3.14237    .00006    .00002    .00146    .00148   3.14385
   D20         .00216    .00004    .00009    .00080    .00089    .00305
   D21        -.00433    .00001    .00002    .00031    .00032   -.00401
   D22        3.15328    .00006    .00025    .00093    .00118   3.15445
   D23        3.13908   -.00001    .00022   -.00166   -.00144   3.13764
   D24         .01350    .00004    .00045   -.00104   -.00059    .01291
   D25        -.00464   -.00006   -.00024   -.00037   -.00061   -.00525
   D26       -3.14762   -.00004   -.00031    .00028   -.00002  -3.14764
   D27       -3.14554    .00002   -.00011    .00182    .00171  -3.14384
   D28        -.00534    .00004   -.00018    .00248    .00229   -.00304
   D29         .00839    .00004    .00001    .00148    .00148    .00988
   D30        3.14296   -.00012   -.00017   -.00060   -.00079   3.14217
   D31        3.14929   -.00004   -.00011   -.00073   -.00084   3.14845
   D32         .00067   -.00020   -.00030   -.00281   -.00311   -.00244
   D33        3.14486    .00015    .00085   -.00135   -.00050   3.14436
   D34         .00465    .00014    .00092   -.00201   -.00108    .00356
   D35         .00742   -.00016   -.00081    .00124    .00043    .00784
   D36        3.15039   -.00017   -.00074    .00058   -.00016   3.15023
         Item               Value     Threshold  Converged?
 Maximum Force             .004962      .000450     NO 
 RMS     Force             .001204      .000300     NO 
 Maximum Displacement      .072537      .001800     NO 
 RMS     Displacement      .017526      .001200     NO 
 Predicted change in Energy=-1.029048D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .310310   -3.749011    1.017422
    2          7           -.695209   -3.749469    1.157943
    3          1           -.858510   -3.590816    2.146762
    4          7          -1.313373   -2.750243     .466098
    5          6           -.701103   -1.502231     .205093
    6          1          -1.765055   -3.144338    -.348272
    7          6            .330908    1.067705    -.254924
    8          6          -1.197584    -.699969    -.856230
    9          6            .329732    -.982499    1.020719
   10          6            .838993     .289730     .795084
   11          6           -.693659     .569043   -1.080055
   12          1          -1.999166   -1.081273   -1.508114
   13          1            .740381   -1.563666    1.859942
   14          1           1.641527     .685934    1.441380
   15          1          -1.089253    1.189250   -1.903164
   16          7            .875953    2.423479    -.499237
   17          8            .427194    3.079105   -1.402208
   18          8           1.758025    2.833501     .208500
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.015291    .000000
  3  H    1.632965   1.014693    .000000
  4  N    1.984401   1.363535   1.933416    .000000
  5  C    2.594390   2.440909   2.856054   1.414402    .000000
  6  H    2.556930   1.944077   2.691906   1.011200   2.033402
  7  C    4.981971   5.123892   5.374442   4.219035   2.807352
  8  C    3.883423   3.689000   4.182096   2.442454   1.420043
  9  C    2.766582   2.953889   3.079482   2.476351   1.413502
 10  C    4.079261   4.335962   4.446030   3.739297   2.435386
 11  C    4.904381   4.863967   5.267252   3.713797   2.437587
 12  H    4.339222   3.990919   4.577884   2.674563   2.190263
 13  H    2.381288   2.707666   2.597702   2.751121   2.195490
 14  H    4.649798   5.021302   5.003832   4.635722   3.435751
 15  H    5.905508   5.823795   6.269304   4.602525   3.440854
 16  N    6.381210   6.581799   6.795691   5.700212   4.288867
 17  O    7.245098   7.378589   7.663946   6.364074   4.984486
 18  O    6.788203   7.089096   7.202428   6.377933   4.984565
              6          7          8          9         10
  6  H     .000000
  7  C    4.705643    .000000
  8  C    2.560271   2.412990    .000000
  9  C    3.306935   2.414664   2.436278    .000000
 10  C    4.458828   1.402110   2.802496   1.388821    .000000
 11  C    3.933522   1.406855   1.383628   2.804970   2.437864
 12  H    2.378294   3.408494   1.101309   3.439261   3.903782
 13  H    3.694853   3.400653   3.446631   1.100311   2.139795
 14  H    5.429423   2.177365   3.906441   2.163661   1.103964
 15  H    4.653427   2.179066   2.162627   3.908850   3.436250
 16  N    6.164276   1.481515   3.766022   3.769524   2.495901
 17  O    6.681915   2.317599   4.149625   4.730402   3.574673
 18  O    6.961081   2.317210   4.728073   4.154705   2.767575
             11         12         13         14         15
 11  C     .000000
 12  H    2.147353    .000000
 13  H    3.904932   4.368252    .000000
 14  H    3.438661   5.007712   2.459260    .000000
 15  H    1.103930   2.477757   5.008700   4.347006    .000000
 16  N    2.497992   4.644074   4.634807   2.714988   2.712263
 17  O    2.767762   4.817383   5.682872   3.909970   2.474292
 18  O    3.577555   5.691107   4.806031   2.479034   3.907644
             16         17         18
 16  N     .000000
 17  O    1.202741    .000000
 18  O    1.202938   2.103761    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.613393   -1.109757     .946019
    2          7           3.944574    -.536609     .176190
    3          1           4.064979   -1.150469    -.622734
    4          7           3.047719     .430235    -.170351
    5          6           1.648661     .260543    -.050459
    6          1           3.367825    1.319907     .188178
    7          6          -1.146977     .007943    -.007743
    8          6            .816579    1.410429    -.006595
    9          6           1.039602   -1.014936    -.064222
   10          6           -.343410   -1.140433    -.045513
   11          6           -.561455    1.287059     .008539
   12          1           1.265068    2.416190     .006917
   13          1           1.642770   -1.934228    -.106324
   14          1           -.807255   -2.142114    -.060323
   15          1          -1.201788    2.185877     .036153
   16          7          -2.622364    -.124521     .016240
   17          8          -3.297434     .870467     .045668
   18          8          -3.109129   -1.224564     .011022
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5792719       .5637267       .4892170
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.0994130236 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    383.092768 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     44.839861 Diff=-3.38D+01 RMSDP= 9.39D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     23.534943 Diff=-2.13D+00 RMSDP= 4.42D-03.
 It=  4 PL= 5.32D-03 DiagD=F ESCF=     20.377461 Diff=-3.16D-01 RMSDP= 5.32D-04.
 It=  5 PL= 3.05D-03 DiagD=F ESCF=     21.299494 Diff= 9.22D-02 RMSDP= 2.74D-04.
 It=  6 PL= 1.83D-03 DiagD=F ESCF=     21.288544 Diff=-1.09D-03 RMSDP= 3.57D-04.
 It=  7 PL= 2.19D-04 DiagD=F ESCF=     21.276803 Diff=-1.17D-03 RMSDP= 2.36D-05.
 It=  8 PL= 1.36D-04 DiagD=F ESCF=     21.283135 Diff= 6.33D-04 RMSDP= 1.28D-05.
 It=  9 PL= 8.50D-05 DiagD=F ESCF=     21.283112 Diff=-2.31D-06 RMSDP= 1.74D-05.
 It= 10 PL= 1.19D-05 DiagD=F ESCF=     21.283085 Diff=-2.67D-06 RMSDP= 1.68D-06.
 It= 11 PL= 7.40D-06 DiagD=F ESCF=     21.283099 Diff= 1.39D-06 RMSDP= 1.04D-06.
 It= 12 PL= 5.03D-06 DiagD=F ESCF=     21.283099 Diff=-1.30D-08 RMSDP= 1.82D-06.
 Energy=     .078215469688 NIter=  13.
 Dipole moment=  1.981008  -.070977   .268425
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000750079     .000196114     .000134161
    2          7           -.000197850     .002307323    -.000612538
    3          1            .000443560    -.000207868    -.000585393
    4          7           -.000090820    -.001583809     .001333918
    5          6           -.000281069    -.000736742    -.001745256
    6          1            .000762345     .001037611     .000218100
    7          6           -.000291526     .001202593    -.000842652
    8          6            .000292553    -.001677161     .001311994
    9          6           -.000005987     .000233123     .000069781
   10          6           -.000329759    -.001041887     .000480121
   11          6            .000498326     .000598630     .000518505
   12          1           -.000097537     .000061513    -.000132176
   13          1           -.000116660    -.000301330     .000014841
   14          1            .000259902     .000142708     .000168972
   15          1           -.000213143     .000032254    -.000349554
   16          7            .000430846    -.000309164    -.000240715
   17          8            .000044797    -.000027703     .000359959
   18          8           -.000357899     .000073796    -.000102068
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002307323 RMS      .000705344
 Internal  Forces:  Max      .002450642 RMS      .000510759

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  21 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 17 18 19 20 21

 Trust test= 1.33D+00 RLast= 6.98D-02 DXMaxT set to 9.90D-01
     Eigenvalues ---     .00237    .00623    .01880    .02000    .02063
     Eigenvalues ---     .02083    .02087    .02104    .02113    .02127
     Eigenvalues ---     .02137    .02208    .02326    .05725    .09684
     Eigenvalues ---     .14169    .15384    .15945    .16007    .16198
     Eigenvalues ---     .16526    .18522    .20478    .22095    .23166
     Eigenvalues ---     .24458    .24614    .25003    .25469    .29897
     Eigenvalues ---     .34962    .35331    .35374    .35390    .35587
     Eigenvalues ---     .36053    .39398    .40019    .41839    .42085
     Eigenvalues ---     .45431    .45824    .53457    .54956    .69880
     Eigenvalues ---     .82161    .98875   1.150311000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-5.74579462D-05.
 Quartic linear search produced a step of   .44160.
 Iteration  1 RMS(Cart)=   .01291437 RMS(Int)=   .00016090
 Iteration  2 RMS(Cart)=   .00019391 RMS(Int)=   .00002587
 Iteration  3 RMS(Cart)=   .00000496 RMS(Int)=   .00002566
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91862   -.00076   -.00015   -.00140   -.00154   1.91708
    R2        1.91749   -.00067   -.00033   -.00144   -.00177   1.91572
    R3        2.57671   -.00245   -.00118   -.00207   -.00326   2.57345
    R4        2.67283   -.00153    .00009    .00281    .00290   2.67573
    R5        1.91089   -.00092   -.00029   -.00123   -.00152   1.90937
    R6        2.68349   -.00145   -.00255   -.00216   -.00471   2.67878
    R7        2.67113   -.00028    .00105    .00038    .00143   2.67256
    R8        2.64960    .00092    .00105    .00159    .00264   2.65224
    R9        2.62449   -.00025   -.00076   -.00062   -.00138   2.62311
   R10        2.65857   -.00005   -.00095   -.00063   -.00158   2.65699
   R11        2.61468    .00089    .00138    .00192    .00330   2.61798
   R12        2.08117    .00013    .00005    .00042    .00047   2.08164
   R13        2.07929    .00013    .00008    .00034    .00042   2.07970
   R14        2.08619    .00034    .00010    .00067    .00077   2.08696
   R15        2.08613    .00036    .00017    .00070    .00087   2.08700
   R16        2.79966   -.00020    .00012    .00026    .00038   2.80004
   R17        2.27285   -.00030   -.00038    .00037   -.00001   2.27285
   R18        2.27322   -.00030   -.00039    .00033   -.00006   2.27317
    A1        1.86941   -.00020   -.00064   -.00011   -.00075   1.86866
    A2        1.95890   -.00036   -.00051    .00182    .00131   1.96021
    A3        1.88274    .00043    .00113    .00210    .00324   1.88598
    A4        2.14599   -.00144   -.00318   -.00475   -.00802   2.13796
    A5        1.90237    .00111    .00198   -.00003    .00182   1.90418
    A6        1.96994   -.00033   -.00267   -.00712   -.00988   1.96006
    A7        2.07724    .00047    .00190    .00255    .00443   2.08167
    A8        2.13370   -.00082   -.00267   -.00276   -.00545   2.12825
    A9        2.06975    .00033    .00050   -.00001    .00048   2.07022
   A10        2.10655    .00006   -.00010    .00013    .00004   2.10659
   A11        2.09101    .00005   -.00024    .00032    .00008   2.09109
   A12        2.10186   -.00052   -.00013   -.00083   -.00096   2.10091
   A13        2.10799    .00003   -.00021    .00038    .00018   2.10816
   A14        2.08915    .00005    .00017    .00001    .00018   2.08933
   A15        2.09585    .00011    .00091    .00112    .00203   2.09788
   A16        2.07931   -.00014   -.00072   -.00150   -.00222   2.07709
   A17        2.11539   -.00034   -.00151   -.00131   -.00282   2.11257
   A18        2.06111    .00028    .00160    .00117    .00277   2.06389
   A19        2.09753   -.00006   -.00002   -.00078   -.00080   2.09673
   A20        2.09464    .00001    .00026    .00046    .00072   2.09536
   A21        2.09341    .00018    .00070    .00127    .00196   2.09537
   A22        2.10062   -.00023   -.00087   -.00128   -.00215   2.09847
   A23        2.09203    .00012   -.00016   -.00039   -.00055   2.09147
   A24        2.08929    .00040    .00029    .00122    .00151   2.09081
   A25        2.07760    .00005    .00040   -.00096   -.00056   2.07704
   A26        2.07678    .00010    .00052   -.00082   -.00031   2.07647
   A27        2.12880   -.00015   -.00092    .00180    .00088   2.12967
    D1        -.55398    .00044    .00923   -.01949   -.01024   -.56422
    D2        1.50134    .00026    .00888   -.01724   -.00834   1.49300
    D3        1.81063   -.00034    .00364   -.03678   -.03316   1.77747
    D4       -2.41723   -.00052    .00328   -.03454   -.03127  -2.44850
    D5        2.78599   -.00011    .01225   -.03262   -.02032   2.76568
    D6         .44747    .00017    .01630   -.01750   -.00125    .44622
    D7        -.43262   -.00025    .00771   -.03599   -.02822   -.46084
    D8        3.51205    .00003    .01176   -.02087   -.00916   3.50289
    D9       -3.22718   -.00018   -.00513   -.00300   -.00817  -3.23535
   D10        -.01142    .00001   -.00064    .00037   -.00026   -.01167
   D11        -.07621   -.00014   -.00412   -.00232   -.00646   -.08266
   D12       -3.14362    .00005    .00038    .00106    .00145  -3.14217
   D13        3.22672    .00013    .00471    .00296    .00763   3.23436
   D14         .00843    .00000    .00024   -.00029   -.00005    .00838
   D15         .06773    .00012    .00435    .00273    .00705    .07479
   D16        3.13262   -.00002   -.00012   -.00052   -.00063   3.13199
   D17         .00231    .00003   -.00013    .00034    .00021    .00252
   D18        3.14470    .00003   -.00039    .00040    .00002   3.14472
   D19        3.14385    .00000    .00065    .00015    .00080   3.14465
   D20         .00305    .00000    .00039    .00022    .00061    .00367
   D21        -.00401   -.00001    .00014   -.00006    .00008   -.00393
   D22        3.15445    .00001    .00052    .00019    .00070   3.15515
   D23        3.13764    .00001   -.00064    .00012   -.00051   3.13712
   D24         .01291    .00003   -.00026    .00037    .00010    .01302
   D25        -.00525   -.00002   -.00027   -.00025   -.00051   -.00576
   D26       -3.14764   -.00002   -.00001   -.00032   -.00032  -3.14796
   D27       -3.14384    .00001    .00075    .00032    .00108  -3.14276
   D28        -.00304    .00001    .00101    .00026    .00127   -.00177
   D29         .00988    .00000    .00066   -.00010    .00054    .01042
   D30        3.14217   -.00004   -.00035   -.00077   -.00112   3.14105
   D31        3.14845   -.00002   -.00037   -.00067   -.00104   3.14741
   D32        -.00244   -.00007   -.00137   -.00134   -.00271   -.00515
   D33        3.14436    .00018   -.00022    .00072    .00050   3.14486
   D34         .00356    .00018   -.00048    .00078    .00031    .00387
   D35         .00784   -.00021    .00019   -.00215   -.00196    .00588
   D36        3.15023   -.00021   -.00007   -.00208   -.00215   3.14808
         Item               Value     Threshold  Converged?
 Maximum Force             .002451      .000450     NO 
 RMS     Force             .000511      .000300     NO 
 Maximum Displacement      .068461      .001800     NO 
 RMS     Displacement      .012897      .001200     NO 
 Predicted change in Energy=-4.242942D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .309615   -3.751416     .985614
    2          7           -.690424   -3.743834    1.155983
    3          1           -.821998   -3.581720    2.148008
    4          7          -1.322883   -2.746585     .477734
    5          6           -.705757   -1.501664     .205344
    6          1          -1.775845   -3.136431    -.336972
    7          6            .330814    1.066842    -.255428
    8          6          -1.196485    -.702727    -.857825
    9          6            .322723    -.981236    1.024800
   10          6            .834069     .289351     .799120
   11          6           -.690430     .567167   -1.082635
   12          1          -1.996806   -1.082474   -1.512583
   13          1            .726946   -1.563495    1.866670
   14          1           1.634247     .686879    1.448218
   15          1          -1.083332    1.183882   -1.910265
   16          7            .879064    2.421635    -.499230
   17          8            .434512    3.076390   -1.404906
   18          8           1.757186    2.831775     .213283
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014475    .000000
  3  H    1.631105   1.013758    .000000
  4  N    1.983098   1.361812   1.933430    .000000
  5  C    2.588665   2.435421   2.848524   1.415934    .000000
  6  H    2.544913   1.943191   2.698746   1.010396   2.027722
  7  C    4.975565   5.116406   5.358602   4.220719   2.807849
  8  C    3.867960   3.682371   4.178981   2.444801   1.417548
  9  C    2.770488   2.945441   3.055242   2.474623   1.414258
 10  C    4.078926   4.326432   4.421228   3.738000   2.435440
 11  C    4.891615   4.857586   5.260003   3.716948   2.437044
 12  H    4.322478   3.988824   4.585448   2.680448   2.189475
 13  H    2.395292   2.695902   2.559612   2.744202   2.194645
 14  H    4.654795   5.012057   4.974313   4.634127   3.436579
 15  H    5.889277   5.817099   6.264889   4.605268   3.439552
 16  N    6.374606   6.573890   6.778035   5.702064   4.289564
 17  O    7.235269   7.371505   7.650650   6.367088   4.985148
 18  O    6.784568   7.079415   7.178320   6.377685   4.984461
              6          7          8          9         10
  6  H     .000000
  7  C    4.702358    .000000
  8  C    2.555360   2.413897    .000000
  9  C    3.302011   2.415300   2.435126    .000000
 10  C    4.454025   1.403506   2.802291   1.388092    .000000
 11  C    3.930747   1.406018   1.385374   2.804517   2.437679
 12  H    2.376894   3.408491   1.101558   3.439299   3.903809
 13  H    3.687021   3.402778   3.444327   1.100530   2.141070
 14  H    5.425249   2.178467   3.906646   2.163790   1.104374
 15  H    4.649723   2.179907   2.163267   3.908879   3.437641
 16  N    6.161734   1.481716   3.768041   3.769843   2.496872
 17  O    6.680217   2.317398   4.152249   4.730782   3.575606
 18  O    6.957339   2.317157   4.729075   4.153950   2.767538
             11         12         13         14         15
 11  C     .000000
 12  H    2.147740    .000000
 13  H    3.904750   4.366871    .000000
 14  H    3.438556   5.008143   2.462211    .000000
 15  H    1.104392   2.475672   5.009034   4.348753    .000000
 16  N    2.498544   4.645029   4.637013   2.715186   2.715520
 17  O    2.768674   4.818615   5.684827   3.910172   2.478069
 18  O    3.577524   5.691433   4.807649   2.478056   3.910697
             16         17         18
 16  N     .000000
 17  O    1.202738    .000000
 18  O    1.202908   2.104243    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.607172   -1.083942     .973910
    2          7           3.936809    -.538436     .184657
    3          1           4.045765   -1.178011    -.594302
    4          7           3.049754     .427253    -.182917
    5          6           1.649414     .263428    -.052229
    6          1           3.366204    1.319042     .171302
    7          6          -1.146559     .009383    -.007380
    8          6            .818661    1.411099    -.005929
    9          6           1.040817   -1.013092    -.067438
   10          6           -.341368   -1.139474    -.047649
   11          6           -.561105    1.287596     .009975
   12          1           1.265039    2.418074     .007416
   13          1           1.647214   -1.930398    -.112139
   14          1           -.805462   -2.141467    -.064080
   15          1          -1.199707    2.188114     .040562
   16          7          -2.621949    -.125057     .017774
   17          8          -3.297737     .869392     .048790
   18          8          -3.106973   -1.225814     .009289
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5757279       .5642915       .4897032
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.1703133798 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    382.944271 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     44.798000 Diff=-3.38D+01 RMSDP= 9.38D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     23.515296 Diff=-2.13D+00 RMSDP= 4.41D-03.
 It=  4 PL= 5.74D-03 DiagD=F ESCF=     20.365001 Diff=-3.15D-01 RMSDP= 5.21D-04.
 It=  5 PL= 3.29D-03 DiagD=F ESCF=     21.286971 Diff= 9.22D-02 RMSDP= 2.65D-04.
 It=  6 PL= 1.96D-03 DiagD=F ESCF=     21.276648 Diff=-1.03D-03 RMSDP= 3.42D-04.
 It=  7 PL= 2.01D-04 DiagD=F ESCF=     21.265843 Diff=-1.08D-03 RMSDP= 2.19D-05.
 It=  8 PL= 1.24D-04 DiagD=F ESCF=     21.271693 Diff= 5.85D-04 RMSDP= 1.16D-05.
 It=  9 PL= 7.75D-05 DiagD=F ESCF=     21.271673 Diff=-1.96D-06 RMSDP= 1.52D-05.
 It= 10 PL= 1.19D-05 DiagD=F ESCF=     21.271652 Diff=-2.09D-06 RMSDP= 1.50D-06.
 It= 11 PL= 7.52D-06 DiagD=F ESCF=     21.271663 Diff= 1.07D-06 RMSDP= 9.21D-07.
 It= 12 PL= 4.72D-06 DiagD=F ESCF=     21.271663 Diff=-1.04D-08 RMSDP= 1.56D-06.
 Energy=     .078173441050 NIter=  13.
 Dipole moment=  1.953947  -.066329   .290576
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000001353     .000045886     .000015464
    2          7            .000072291    -.000222743     .000016163
    3          1            .000000080     .000002407    -.000045446
    4          7           -.000208234     .000418555     .000137939
    5          6            .000102798    -.000143228     .000100871
    6          1            .000018349     .000008419    -.000244755
    7          6            .000042515     .000464885    -.000163188
    8          6            .000042717    -.000045368     .000133022
    9          6           -.000007582     .000187263    -.000211537
   10          6           -.000188267    -.000295818     .000076736
   11          6            .000079502    -.000166696     .000167240
   12          1            .000032064     .000004139    -.000021563
   13          1            .000081833     .000070303     .000024564
   14          1            .000047189     .000042681    -.000011184
   15          1           -.000031391    -.000021030    -.000005509
   16          7            .000011668    -.000396247    -.000065962
   17          8            .000288951    -.000051509     .000450139
   18          8           -.000383131     .000098100    -.000352994
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000464885 RMS      .000176712
 Internal  Forces:  Max      .000473803 RMS      .000140109

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  22 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 17 18 19 20 21
                                                       22
 Trust test= 9.91D-01 RLast= 6.43D-02 DXMaxT set to 9.90D-01
     Eigenvalues ---     .00245    .00586    .01792    .01992    .02061
     Eigenvalues ---     .02082    .02087    .02103    .02112    .02129
     Eigenvalues ---     .02141    .02208    .02295    .05713    .09318
     Eigenvalues ---     .13957    .15473    .15945    .16006    .16214
     Eigenvalues ---     .16541    .18381    .20681    .22069    .23162
     Eigenvalues ---     .24274    .24935    .25007    .26336    .30864
     Eigenvalues ---     .34872    .35328    .35375    .35384    .35568
     Eigenvalues ---     .36087    .38960    .40003    .41685    .42166
     Eigenvalues ---     .45119    .45674    .53109    .54778    .70591
     Eigenvalues ---     .83735    .98875   1.152841000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-5.83495605D-06.
 Quartic linear search produced a step of  -.00333.
 Iteration  1 RMS(Cart)=   .00253219 RMS(Int)=   .00001098
 Iteration  2 RMS(Cart)=   .00001191 RMS(Int)=   .00000100
 Iteration  3 RMS(Cart)=   .00000010 RMS(Int)=   .00000100
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91708    .00000    .00001    .00023    .00024   1.91732
    R2        1.91572   -.00004    .00001    .00005    .00006   1.91578
    R3        2.57345    .00015    .00001    .00073    .00074   2.57419
    R4        2.67573   -.00019   -.00001   -.00008   -.00009   2.67564
    R5        1.90937    .00019    .00001    .00098    .00098   1.91035
    R6        2.67878   -.00023    .00002   -.00068   -.00066   2.67811
    R7        2.67256   -.00003    .00000   -.00020   -.00020   2.67236
    R8        2.65224    .00003   -.00001    .00020    .00019   2.65243
    R9        2.62311   -.00018    .00000   -.00043   -.00042   2.62269
   R10        2.65699   -.00015    .00001   -.00033   -.00032   2.65666
   R11        2.61798   -.00018   -.00001   -.00022   -.00023   2.61775
   R12        2.08164   -.00001    .00000   -.00004   -.00004   2.08160
   R13        2.07970    .00001    .00000    .00001    .00001   2.07971
   R14        2.08696    .00004    .00000    .00007    .00007   2.08703
   R15        2.08700    .00000    .00000   -.00004   -.00004   2.08695
   R16        2.80004   -.00036    .00000   -.00091   -.00091   2.79913
   R17        2.27285   -.00047    .00000   -.00040   -.00040   2.27244
   R18        2.27317   -.00046    .00000   -.00039   -.00039   2.27278
    A1        1.86866    .00000    .00000   -.00035   -.00035   1.86831
    A2        1.96021   -.00005    .00000   -.00026   -.00027   1.95994
    A3        1.88598   -.00002   -.00001   -.00045   -.00046   1.88552
    A4        2.13796    .00010    .00003   -.00106   -.00104   2.13692
    A5        1.90418    .00002   -.00001   -.00052   -.00054   1.90365
    A6        1.96006   -.00018    .00003   -.00241   -.00238   1.95768
    A7        2.08167   -.00042   -.00001   -.00073   -.00075   2.08092
    A8        2.12825    .00047    .00002    .00091    .00093   2.12918
    A9        2.07022   -.00005    .00000   -.00016   -.00016   2.07006
   A10        2.10659   -.00001    .00000    .00004    .00004   2.10663
   A11        2.09109    .00005    .00000    .00024    .00024   2.09134
   A12        2.10091   -.00012    .00000   -.00053   -.00053   2.10037
   A13        2.10816    .00007    .00000    .00018    .00018   2.10834
   A14        2.08933    .00006    .00000    .00023    .00023   2.08956
   A15        2.09788   -.00002   -.00001    .00018    .00017   2.09805
   A16        2.07709   -.00005    .00001   -.00035   -.00035   2.07674
   A17        2.11257    .00012    .00001    .00028    .00028   2.11286
   A18        2.06389   -.00011   -.00001   -.00031   -.00032   2.06356
   A19        2.09673   -.00007    .00000   -.00037   -.00037   2.09636
   A20        2.09536    .00002    .00000    .00013    .00013   2.09549
   A21        2.09537    .00001   -.00001    .00019    .00018   2.09555
   A22        2.09847   -.00007    .00001   -.00042   -.00041   2.09806
   A23        2.09147    .00006    .00000    .00025    .00026   2.09173
   A24        2.09081    .00006   -.00001    .00028    .00028   2.09108
   A25        2.07704    .00018    .00000    .00074    .00074   2.07778
   A26        2.07647    .00021    .00000    .00086    .00086   2.07733
   A27        2.12967   -.00038    .00000   -.00160   -.00160   2.12807
    D1        -.56422    .00011    .00003    .01161    .01165   -.55257
    D2        1.49300    .00007    .00003    .01074    .01077   1.50377
    D3        1.77747   -.00004    .00011    .00590    .00601   1.78348
    D4       -2.44850   -.00008    .00010    .00503    .00513  -2.44337
    D5        2.76568   -.00005    .00007   -.00418   -.00411   2.76156
    D6         .44622    .00002    .00000    .00092    .00092    .44714
    D7        -.46084   -.00004    .00009   -.00399   -.00389   -.46474
    D8        3.50289    .00003    .00003    .00111    .00114   3.50403
    D9       -3.23535    .00002    .00003   -.00037   -.00034  -3.23570
   D10        -.01167   -.00001    .00000   -.00061   -.00061   -.01228
   D11        -.08266    .00000    .00002   -.00094   -.00092   -.08358
   D12       -3.14217   -.00003    .00000   -.00118   -.00118  -3.14335
   D13        3.23436    .00003   -.00003    .00071    .00069   3.23505
   D14         .00838    .00002    .00000    .00088    .00088    .00926
   D15         .07479    .00002   -.00002    .00081    .00078    .07557
   D16        3.13199    .00001    .00000    .00097    .00098   3.13297
   D17         .00252    .00000    .00000   -.00003   -.00004    .00248
   D18        3.14472    .00001    .00000    .00014    .00014   3.14486
   D19        3.14465   -.00002    .00000   -.00066   -.00067   3.14398
   D20         .00367   -.00001    .00000   -.00049   -.00049    .00317
   D21        -.00393   -.00001    .00000   -.00056   -.00057   -.00449
   D22        3.15515   -.00001    .00000   -.00066   -.00066   3.15449
   D23        3.13712    .00000    .00000    .00006    .00007   3.13719
   D24         .01302    .00001    .00000   -.00003   -.00003    .01299
   D25        -.00576    .00000    .00000    .00030    .00030   -.00546
   D26       -3.14796    .00000    .00000    .00013    .00013  -3.14783
   D27       -3.14276    .00000    .00000    .00019    .00019  -3.14257
   D28        -.00177    .00000    .00000    .00002    .00001   -.00176
   D29         .01042    .00000    .00000    .00003    .00003    .01045
   D30        3.14105    .00002    .00000    .00060    .00060   3.14165
   D31        3.14741    .00000    .00000    .00014    .00015   3.14756
   D32        -.00515    .00002    .00001    .00071    .00072   -.00443
   D33        3.14486    .00006    .00000   -.00001   -.00001   3.14485
   D34         .00387    .00006    .00000    .00017    .00016    .00403
   D35         .00588   -.00008    .00001   -.00110   -.00109    .00479
   D36        3.14808   -.00008    .00001   -.00093   -.00092   3.14716
         Item               Value     Threshold  Converged?
 Maximum Force             .000474      .000450     NO 
 RMS     Force             .000140      .000300     YES
 Maximum Displacement      .013841      .001800     NO 
 RMS     Displacement      .002534      .001200     NO 
 Predicted change in Energy=-2.918344D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .311820   -3.745431     .986579
    2          7           -.689128   -3.744194    1.152456
    3          1           -.825707   -3.588613    2.144881
    4          7          -1.323570   -2.745246     .477783
    5          6           -.705302   -1.500945     .205399
    6          1          -1.775556   -3.133455    -.338888
    7          6            .331549    1.067314    -.256805
    8          6          -1.195749    -.702584    -.857864
    9          6            .323692    -.980479    1.024000
   10          6            .834853     .289860     .797882
   11          6           -.689669     .567039   -1.083389
   12          1          -1.995726   -1.082524   -1.512895
   13          1            .728763   -1.562450    1.865667
   14          1           1.635572     .687523    1.446294
   15          1          -1.082947    1.183022   -1.911354
   16          7            .879619    2.421555    -.501158
   17          8            .435503    3.076545   -1.406595
   18          8           1.757029    2.833174     .211029
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014600    .000000
  3  H    1.631019   1.013788    .000000
  4  N    1.983367   1.362204   1.933482    .000000
  5  C    2.585052   2.435025   2.852095   1.415886    .000000
  6  H    2.547256   1.943562   2.697867   1.010914   2.026520
  7  C    4.970806   5.116484   5.365165   4.220741   2.807962
  8  C    3.864408   3.680957   4.181216   2.443922   1.417197
  9  C    2.765231   2.946257   3.062655   2.475122   1.414150
 10  C    4.073419   4.326873   4.428817   3.738064   2.435179
 11  C    4.887243   4.856514   5.263998   3.716224   2.436755
 12  H    4.320094   3.986952   4.585711   2.679409   2.189247
 13  H    2.389988   2.697979   2.568983   2.745415   2.194725
 14  H    4.649165   5.013051   4.983097   4.634483   3.436408
 15  H    5.884985   5.815453   6.267992   4.604038   3.439032
 16  N    6.369260   6.573573   6.784672   5.701596   4.289196
 17  O    7.230624   7.371297   7.656889   6.366982   4.985316
 18  O    6.779981   7.080377   7.186769   6.378089   4.984746
              6          7          8          9         10
  6  H     .000000
  7  C    4.700329    .000000
  8  C    2.552380   2.413805    .000000
  9  C    3.301456   2.415363   2.434613    .000000
 10  C    4.452591   1.403608   2.801747   1.387867    .000000
 11  C    3.927733   1.405846   1.385251   2.804068   2.437248
 12  H    2.373413   3.408193   1.101536   3.438888   3.903243
 13  H    3.687782   3.402694   3.443942   1.100535   2.140671
 14  H    5.424255   2.178362   3.906139   2.163698   1.104411
 15  H    4.645895   2.179844   2.162887   3.908411   3.437391
 16  N    6.159092   1.481234   3.767577   3.769481   2.496724
 17  O    6.677790   2.317289   4.152578   4.730722   3.575585
 18  O    6.955734   2.317137   4.728956   4.154434   2.768258
             11         12         13         14         15
 11  C     .000000
 12  H    2.147398    .000000
 13  H    3.904305   4.366675    .000000
 14  H    3.438103   5.007613   2.461819    .000000
 15  H    1.104369   2.474800   5.008573   4.348524    .000000
 16  N    2.498176   4.644328   4.636476   2.714940   2.715562
 17  O    2.769132   4.818717   5.684538   3.909803   2.479092
 18  O    3.577320   5.691026   4.807979   2.478800   3.910624
             16         17         18
 16  N     .000000
 17  O    1.202525    .000000
 18  O    1.202702   2.102943    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.601969   -1.086726     .971580
    2          7           3.936833    -.537351     .187064
    3          1           4.053496   -1.173938    -.593264
    4          7           3.049617     .427177    -.184599
    5          6           1.649502     .262528    -.053059
    6          1           3.363795    1.319746     .171155
    7          6          -1.146647     .009339    -.007297
    8          6            .819178    1.410048    -.006094
    9          6           1.040525   -1.013698    -.067734
   10          6           -.341473   -1.139645    -.047838
   11          6           -.560505    1.287045     .010245
   12          1           1.265572    2.416982     .007997
   13          1           1.646359   -1.931403    -.112004
   14          1           -.806006   -2.141482    -.063785
   15          1          -1.198392    2.188029     .041221
   16          7          -2.621594    -.124597     .018144
   17          8          -3.297679     .869384     .049395
   18          8          -3.107853   -1.224575     .008542
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5780502       .5642469       .4897303
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.1900837327 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    382.986279 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     44.788030 Diff=-3.38D+01 RMSDP= 9.38D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     23.520679 Diff=-2.13D+00 RMSDP= 4.42D-03.
 It=  4 PL= 5.04D-03 DiagD=F ESCF=     20.365714 Diff=-3.15D-01 RMSDP= 5.32D-04.
 It=  5 PL= 3.18D-03 DiagD=F ESCF=     21.287193 Diff= 9.21D-02 RMSDP= 2.73D-04.
 It=  6 PL= 1.90D-03 DiagD=F ESCF=     21.276311 Diff=-1.09D-03 RMSDP= 3.56D-04.
 It=  7 PL= 2.27D-04 DiagD=F ESCF=     21.264678 Diff=-1.16D-03 RMSDP= 2.30D-05.
 It=  8 PL= 1.42D-04 DiagD=F ESCF=     21.270969 Diff= 6.29D-04 RMSDP= 1.22D-05.
 It=  9 PL= 8.84D-05 DiagD=F ESCF=     21.270947 Diff=-2.16D-06 RMSDP= 1.65D-05.
 It= 10 PL= 1.13D-05 DiagD=F ESCF=     21.270923 Diff=-2.43D-06 RMSDP= 1.32D-06.
 It= 11 PL= 7.08D-06 DiagD=F ESCF=     21.270936 Diff= 1.31D-06 RMSDP= 7.24D-07.
 It= 12 PL= 4.44D-06 DiagD=F ESCF=     21.270936 Diff=-6.89D-09 RMSDP= 1.15D-06.
 Energy=     .078170770738 NIter=  13.
 Dipole moment=  1.954234  -.067936   .288107
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000120382    -.000003723     .000005565
    2          7            .000082588    -.000067134    -.000035398
    3          1           -.000016890     .000016562    -.000067030
    4          7           -.000156884    -.000057836     .000034741
    5          6            .000152854    -.000081897     .000165197
    6          1            .000087316    -.000030016     .000062521
    7          6            .000046285     .000164145    -.000024611
    8          6           -.000091386     .000049016    -.000116938
    9          6            .000001680     .000010460    -.000035042
   10          6            .000009013    -.000034769     .000031884
   11          6           -.000006060     .000021702    -.000009719
   12          1           -.000024880    -.000004946    -.000034344
   13          1            .000034717     .000023438     .000038880
   14          1            .000027434     .000033368     .000005603
   15          1           -.000019687     .000022342    -.000030664
   16          7           -.000013442    -.000162418     .000005033
   17          8           -.000232799     .000094918    -.000303279
   18          8            .000240522     .000006788     .000307599
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000307599 RMS      .000099312
 Internal  Forces:  Max      .000366031 RMS      .000085303

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  23 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 17 18 19 20 21
                                                       22 23
 Trust test= 9.15D-01 RLast= 1.94D-02 DXMaxT set to 9.90D-01
     Eigenvalues ---     .00244    .00589    .01605    .02004    .02060
     Eigenvalues ---     .02082    .02085    .02103    .02113    .02129
     Eigenvalues ---     .02140    .02198    .02285    .05724    .09569
     Eigenvalues ---     .13980    .15488    .15944    .16004    .16131
     Eigenvalues ---     .16549    .18507    .20300    .22047    .23128
     Eigenvalues ---     .24319    .24901    .25003    .28478    .30201
     Eigenvalues ---     .34816    .35299    .35377    .35383    .35469
     Eigenvalues ---     .36062    .38552    .40079    .41823    .42286
     Eigenvalues ---     .44955    .49938    .53570    .54572    .70472
     Eigenvalues ---     .83854    .98876   1.342771000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-8.74141357D-07.
 Quartic linear search produced a step of  -.07802.
 Iteration  1 RMS(Cart)=   .00052372 RMS(Int)=   .00000017
 Iteration  2 RMS(Cart)=   .00000031 RMS(Int)=   .00000004
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91732   -.00012   -.00002   -.00026   -.00028   1.91703
    R2        1.91578   -.00006    .00000   -.00015   -.00015   1.91563
    R3        2.57419   -.00003   -.00006    .00010    .00004   2.57423
    R4        2.67564    .00018    .00001    .00026    .00027   2.67591
    R5        1.91035   -.00008   -.00008   -.00001   -.00009   1.91027
    R6        2.67811    .00023    .00005    .00032    .00037   2.67848
    R7        2.67236    .00009    .00002   -.00006   -.00004   2.67232
    R8        2.65243    .00007   -.00002    .00016    .00015   2.65258
    R9        2.62269    .00007    .00003    .00009    .00012   2.62281
   R10        2.65666    .00006    .00003    .00005    .00008   2.65674
   R11        2.61775    .00008    .00002    .00014    .00016   2.61790
   R12        2.08160    .00004    .00000    .00010    .00010   2.08170
   R13        2.07971    .00003    .00000    .00008    .00008   2.07979
   R14        2.08703    .00004   -.00001    .00011    .00011   2.08714
   R15        2.08695    .00004    .00000    .00010    .00011   2.08706
   R16        2.79913   -.00006    .00007   -.00023   -.00016   2.79897
   R17        2.27244    .00037    .00003    .00015    .00018   2.27263
   R18        2.27278    .00036    .00003    .00015    .00018   2.27296
    A1        1.86831    .00003    .00003    .00003    .00006   1.86837
    A2        1.95994    .00000    .00002   -.00002    .00000   1.95994
    A3        1.88552   -.00006    .00004   -.00019   -.00016   1.88537
    A4        2.13692    .00014    .00008   -.00011   -.00003   2.13690
    A5        1.90365   -.00012    .00004   -.00055   -.00050   1.90314
    A6        1.95768   -.00001    .00019   -.00072   -.00053   1.95715
    A7        2.08092   -.00012    .00006   -.00033   -.00027   2.08065
    A8        2.12918    .00018   -.00007    .00047    .00040   2.12958
    A9        2.07006   -.00007    .00001   -.00018   -.00017   2.06989
   A10        2.10663    .00001    .00000    .00006    .00006   2.10669
   A11        2.09134    .00004   -.00002    .00017    .00016   2.09149
   A12        2.10037   -.00002    .00004   -.00021   -.00017   2.10021
   A13        2.10834    .00002   -.00001    .00009    .00008   2.10842
   A14        2.08956    .00001   -.00002    .00006    .00004   2.08961
   A15        2.09805    .00001   -.00001    .00006    .00005   2.09810
   A16        2.07674   -.00002    .00003   -.00016   -.00013   2.07661
   A17        2.11286    .00004   -.00002    .00014    .00012   2.11298
   A18        2.06356   -.00006    .00003   -.00021   -.00018   2.06338
   A19        2.09636   -.00005    .00003   -.00025   -.00022   2.09613
   A20        2.09549    .00000   -.00001    .00008    .00007   2.09556
   A21        2.09555    .00000   -.00001    .00003    .00002   2.09557
   A22        2.09806   -.00001    .00003   -.00009   -.00006   2.09800
   A23        2.09173   -.00001   -.00002    .00006    .00004   2.09177
   A24        2.09108    .00003   -.00002    .00014    .00012   2.09121
   A25        2.07778   -.00011   -.00006   -.00016   -.00022   2.07756
   A26        2.07733   -.00012   -.00007   -.00016   -.00023   2.07711
   A27        2.12807    .00022    .00012    .00032    .00044   2.12852
    D1        -.55257    .00000   -.00091    .00193    .00102   -.55155
    D2        1.50377    .00000   -.00084    .00183    .00099   1.50476
    D3        1.78348   -.00001   -.00047    .00000   -.00047   1.78300
    D4       -2.44337   -.00001   -.00040   -.00010   -.00050  -2.44387
    D5        2.76156   -.00002    .00032   -.00123   -.00091   2.76065
    D6         .44714    .00003   -.00007    .00068    .00060    .44775
    D7        -.46474   -.00003    .00030   -.00175   -.00144   -.46618
    D8        3.50403    .00002   -.00009    .00016    .00007   3.50410
    D9       -3.23570    .00000    .00003   -.00062   -.00059  -3.23629
   D10        -.01228    .00000    .00005   -.00015   -.00010   -.01239
   D11        -.08358    .00000    .00007   -.00058   -.00051   -.08409
   D12       -3.14335    .00000    .00009   -.00011   -.00002  -3.14338
   D13        3.23505    .00002   -.00005    .00067    .00062   3.23566
   D14         .00926    .00000   -.00007    .00015    .00008    .00934
   D15         .07557    .00001   -.00006    .00044    .00038    .07595
   D16        3.13297   -.00001   -.00008   -.00008   -.00016   3.13281
   D17         .00248    .00000    .00000   -.00003   -.00003    .00245
   D18        3.14486    .00000   -.00001   -.00003   -.00004   3.14481
   D19        3.14398    .00000    .00005   -.00008   -.00003   3.14396
   D20         .00317    .00000    .00004   -.00008   -.00004    .00313
   D21        -.00449    .00000    .00004   -.00006   -.00002   -.00451
   D22        3.15449    .00001    .00005    .00016    .00022   3.15470
   D23        3.13719    .00000   -.00001   -.00001   -.00002   3.13717
   D24         .01299    .00001    .00000    .00021    .00021    .01320
   D25        -.00546    .00000   -.00002    .00003    .00001   -.00545
   D26       -3.14783    .00000   -.00001    .00003    .00002  -3.14781
   D27       -3.14257    .00000   -.00001    .00000   -.00001  -3.14258
   D28        -.00176    .00000    .00000    .00000    .00000   -.00176
   D29         .01045    .00000    .00000    .00006    .00006    .01051
   D30        3.14165    .00000   -.00005    .00003   -.00002   3.14163
   D31        3.14756    .00000   -.00001    .00009    .00008   3.14764
   D32        -.00443    .00000   -.00006    .00006    .00000   -.00443
   D33        3.14485    .00001    .00000   -.00016   -.00016   3.14469
   D34         .00403    .00001   -.00001   -.00016   -.00017    .00386
   D35         .00479   -.00003    .00009   -.00080   -.00072    .00407
   D36        3.14716   -.00003    .00007   -.00080   -.00073   3.14643
         Item               Value     Threshold  Converged?
 Maximum Force             .000366      .000450     YES
 RMS     Force             .000085      .000300     YES
 Maximum Displacement      .002093      .001800     NO 
 RMS     Displacement      .000524      .001200     YES
 Predicted change in Energy=-4.563729D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .311198   -3.746041     .986155
    2          7           -.689566   -3.744736    1.152223
    3          1           -.825954   -3.589743    2.144684
    4          7          -1.323970   -2.745139     .478430
    5          6           -.705001   -1.501081     .205789
    6          1          -1.775639   -3.133015    -.338518
    7          6            .331687    1.067541    -.256892
    8          6          -1.195505    -.702719    -.857706
    9          6            .323986    -.980348    1.024195
   10          6            .835025     .290072     .797872
   11          6           -.689531     .567009   -1.083390
   12          1          -1.995510   -1.082699   -1.512770
   13          1            .729159   -1.561959    1.866119
   14          1           1.635778     .687988    1.446180
   15          1          -1.082970    1.182855   -1.911456
   16          7            .879636    2.421731    -.501277
   17          8            .435399    3.076450   -1.406979
   18          8           1.756562    2.833529     .211566
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014450    .000000
  3  H    1.630869   1.013707    .000000
  4  N    1.983271   1.362226   1.933334    .000000
  5  C    2.584856   2.435152   2.852447   1.416029    .000000
  6  H    2.546654   1.943210   2.697553   1.010869   2.026264
  7  C    4.971535   5.117282   5.366377   4.221188   2.808311
  8  C    3.864167   3.680986   4.181605   2.444021   1.417391
  9  C    2.765984   2.947120   3.063789   2.475501   1.414130
 10  C    4.074317   4.327773   4.430093   3.738423   2.435255
 11  C    4.887420   4.856862   5.264757   3.716466   2.437051
 12  H    4.319597   3.986743   4.585859   2.679468   2.189499
 13  H    2.391494   2.699434   2.570581   2.746076   2.194816
 14  H    4.650457   5.014248   4.984679   4.634977   3.436544
 15  H    5.885055   5.815673   6.268654   4.604212   3.439346
 16  N    6.370007   6.574327   6.785865   5.701951   4.289460
 17  O    7.231106   7.371813   7.657901   6.367184   4.985510
 18  O    6.780841   7.081098   7.187820   6.378278   4.984793
              6          7          8          9         10
  6  H     .000000
  7  C    4.700229    .000000
  8  C    2.551950   2.413942    .000000
  9  C    3.301421   2.415594   2.434642    .000000
 10  C    4.452468   1.403685   2.801718   1.387930    .000000
 11  C    3.927422   1.405886   1.385335   2.804183   2.437234
 12  H    2.372974   3.408315   1.101590   3.439001   3.903267
 13  H    3.688178   3.402856   3.444104   1.100578   2.140649
 14  H    5.424295   2.178341   3.906165   2.163843   1.104467
 15  H    4.645498   2.179939   2.162971   3.908583   3.437473
 16  N    6.158910   1.481149   3.767684   3.769609   2.496747
 17  O    6.677406   2.317147   4.152550   4.730817   3.575607
 18  O    6.955479   2.316989   4.728964   4.154311   2.768060
             11         12         13         14         15
 11  C     .000000
 12  H    2.147437    .000000
 13  H    3.904458   4.366967    .000000
 14  H    3.438084   5.007691   2.461822    .000000
 15  H    1.104425   2.474755   5.008781   4.348587    .000000
 16  N    2.498226   4.644417   4.636485   2.714812   2.715740
 17  O    2.769020   4.818613   5.684567   3.909754   2.479041
 18  O    3.577345   5.691065   4.807641   2.478347   3.910869
             16         17         18
 16  N     .000000
 17  O    1.202622    .000000
 18  O    1.202798   2.103372    .000000
 Stoichiometry    C6H7N3O2
 Framework group  C1[X(C6H7N3O2)]
 Deg. of freedom   48
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           3.602622   -1.085816     .971873
    2          7           3.937404    -.536797     .187266
    3          1           4.054571   -1.173658    -.592659
    4          7           3.049759     .427024    -.185288
    5          6           1.649605     .262086    -.052999
    6          1           3.363462    1.319646     .170623
    7          6          -1.146935     .009350    -.007145
    8          6            .819234    1.409814    -.006067
    9          6           1.040353   -1.013988    -.067496
   10          6           -.341728   -1.139710    -.047566
   11          6           -.560549    1.286991     .010278
   12          1           1.265655    2.416796     .007916
   13          1           1.645889   -1.931937    -.111879
   14          1           -.806519   -2.141491    -.063393
   15          1          -1.198291    2.188150     .041148
   16          7          -2.621805    -.124496     .018270
   17          8          -3.297671     .869750     .049584
   18          8          -3.107927   -1.224633     .007992
 ----------------------------------------------------------
 Rotational constants (GHZ):      3.5780281       .5641697       .4896752
 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-
 14,O-16,O-16
 Standard basis: VSTO-3G (5D, 7F)
 There are    51 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.
    51 basis functions      153 primitive gaussians
    29 alpha electrons       29 beta electrons
       nuclear repulsion energy       302.1764338331 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:  29 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)
  O: (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= 9.56D-01 DiagD=T ESCF=    382.915354 Diff= 3.40D+01 RMSDP= 2.11D-01.
 It=  2 PL= 1.05D-01 DiagD=T ESCF=     44.785145 Diff=-3.38D+01 RMSDP= 9.38D-03.
 It=  3 PL= 3.15D-02 DiagD=T ESCF=     23.521949 Diff=-2.13D+00 RMSDP= 4.42D-03.
 It=  4 PL= 5.13D-03 DiagD=F ESCF=     20.365356 Diff=-3.16D-01 RMSDP= 5.34D-04.
 It=  5 PL= 3.23D-03 DiagD=F ESCF=     21.287244 Diff= 9.22D-02 RMSDP= 2.75D-04.
 It=  6 PL= 1.93D-03 DiagD=F ESCF=     21.276245 Diff=-1.10D-03 RMSDP= 3.59D-04.
 It=  7 PL= 2.27D-04 DiagD=F ESCF=     21.264432 Diff=-1.18D-03 RMSDP= 2.31D-05.
 It=  8 PL= 1.42D-04 DiagD=F ESCF=     21.270829 Diff= 6.40D-04 RMSDP= 1.23D-05.
 It=  9 PL= 8.86D-05 DiagD=F ESCF=     21.270807 Diff=-2.17D-06 RMSDP= 1.66D-05.
 It= 10 PL= 1.13D-05 DiagD=F ESCF=     21.270782 Diff=-2.45D-06 RMSDP= 1.33D-06.
 It= 11 PL= 7.07D-06 DiagD=F ESCF=     21.270796 Diff= 1.33D-06 RMSDP= 7.27D-07.
 It= 12 PL= 4.43D-06 DiagD=F ESCF=     21.270796 Diff=-6.92D-09 RMSDP= 1.16D-06.
 Energy=     .078170254541 NIter=  13.
 Dipole moment=  1.953171  -.068508   .288948
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000009376    -.000016094    -.000006490
    2          7            .000035324    -.000014027    -.000020668
    3          1           -.000019777     .000007107     .000002429
    4          7           -.000069146     .000013094     .000002998
    5          6            .000050835     .000051295     .000047076
    6          1            .000022324    -.000038420     .000005158
    7          6            .000017336    -.000020080     .000021525
    8          6           -.000004049     .000048806    -.000020307
    9          6           -.000006091     .000021772    -.000033493
   10          6           -.000004797    -.000014557    -.000012488
   11          6           -.000025393    -.000058347     .000007550
   12          1            .000007340    -.000000704    -.000000952
   13          1            .000009838     .000009574     .000002629
   14          1           -.000000638     .000004723    -.000004729
   15          1           -.000002070     .000000378     .000001244
   16          7           -.000027150    -.000023622     .000026082
   17          8           -.000021588     .000019482    -.000063491
   18          8            .000047078     .000009620     .000045928
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000069146 RMS      .000026799
 Internal  Forces:  Max      .000066397 RMS      .000018615

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  24 out of a maximum of  91
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 17 18 19 20 21
                                                       22 23 24
 Trust test= 1.13D+00 RLast= 3.16D-03 DXMaxT set to 9.90D-01
     Eigenvalues ---     .00251    .00596    .01402    .02005    .02057
     Eigenvalues ---     .02081    .02083    .02102    .02113    .02129
     Eigenvalues ---     .02131    .02182    .02281    .05767    .09631
     Eigenvalues ---     .14133    .15492    .15907    .15982    .16073
     Eigenvalues ---     .16624    .18493    .20105    .22099    .23129
     Eigenvalues ---     .24160    .24896    .25006    .27598    .29157
     Eigenvalues ---     .34887    .35332    .35377    .35384    .35473
     Eigenvalues ---     .36132    .38503    .39980    .41582    .42268
     Eigenvalues ---     .45629    .53203    .53994    .54362    .68600
     Eigenvalues ---     .83147    .98875   1.274091000.000001000.00000
     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 --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.21646502D-07.
 Quartic linear search produced a step of   .15220.
 Iteration  1 RMS(Cart)=   .00036533 RMS(Int)=   .00000015
 Iteration  2 RMS(Cart)=   .00000015 RMS(Int)=   .00000004
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91703   -.00001   -.00004   -.00002   -.00006   1.91697
    R2        1.91563    .00001   -.00002    .00003    .00001   1.91564
    R3        2.57423    .00001    .00001    .00004    .00005   2.57428
    R4        2.67591    .00006    .00004    .00009    .00013   2.67603
    R5        1.91027    .00000   -.00001    .00004    .00003   1.91029
    R6        2.67848    .00001    .00006   -.00003    .00002   2.67851
    R7        2.67232   -.00001   -.00001   -.00007   -.00008   2.67224
    R8        2.65258   -.00003    .00002   -.00007   -.00005   2.65253
    R9        2.62281   -.00003    .00002   -.00007   -.00005   2.62276
   R10        2.65674    .00001    .00001    .00002    .00003   2.65677
   R11        2.61790   -.00006    .00002   -.00013   -.00011   2.61780
   R12        2.08170    .00000    .00002   -.00002   -.00001   2.08170
   R13        2.07979    .00000    .00001    .00000    .00001   2.07980
   R14        2.08714    .00000    .00002   -.00001    .00001   2.08714
   R15        2.08706    .00000    .00002   -.00001    .00001   2.08707
   R16        2.79897    .00000   -.00002    .00003    .00000   2.79897
   R17        2.27263    .00007    .00003    .00002    .00005   2.27268
   R18        2.27296    .00006    .00003    .00002    .00005   2.27301
    A1        1.86837    .00001    .00001    .00019    .00020   1.86857
    A2        1.95994    .00002    .00000    .00017    .00017   1.96012
    A3        1.88537   -.00002   -.00002   -.00004   -.00006   1.88530
    A4        2.13690    .00002    .00000   -.00009   -.00010   2.13680
    A5        1.90314   -.00004   -.00008   -.00034   -.00041   1.90273
    A6        1.95715    .00002   -.00008   -.00005   -.00013   1.95702
    A7        2.08065   -.00004   -.00004   -.00017   -.00022   2.08044
    A8        2.12958    .00004    .00006    .00016    .00022   2.12979
    A9        2.06989    .00000   -.00003    .00003    .00000   2.06990
   A10        2.10669    .00000    .00001    .00001    .00001   2.10670
   A11        2.09149    .00000    .00002   -.00003    .00000   2.09149
   A12        2.10021    .00000   -.00003    .00001   -.00001   2.10019
   A13        2.10842    .00000    .00001   -.00003   -.00002   2.10840
   A14        2.08961    .00000    .00001    .00001    .00002   2.08962
   A15        2.09810    .00000    .00001    .00002    .00002   2.09813
   A16        2.07661    .00000   -.00002    .00002    .00000   2.07661
   A17        2.11298    .00001    .00002    .00007    .00009   2.11307
   A18        2.06338   -.00002   -.00003   -.00008   -.00010   2.06328
   A19        2.09613   -.00001   -.00003   -.00003   -.00006   2.09607
   A20        2.09556    .00001    .00001    .00005    .00006   2.09562
   A21        2.09557    .00000    .00000    .00001    .00002   2.09559
   A22        2.09800    .00000   -.00001   -.00002   -.00003   2.09797
   A23        2.09177   -.00001    .00001   -.00004   -.00003   2.09174
   A24        2.09121    .00001    .00002    .00003    .00004   2.09125
   A25        2.07756   -.00001   -.00003    .00001   -.00003   2.07753
   A26        2.07711   -.00001   -.00003    .00000   -.00003   2.07707
   A27        2.12852    .00002    .00007   -.00001    .00006   2.12858
    D1        -.55155   -.00001    .00016   -.00039   -.00023   -.55178
    D2        1.50476    .00001    .00015   -.00007    .00008   1.50484
    D3        1.78300   -.00001   -.00007   -.00097   -.00104   1.78196
    D4       -2.44387    .00001   -.00008   -.00066   -.00074  -2.44461
    D5        2.76065   -.00001   -.00014    .00050    .00037   2.76102
    D6         .44775    .00001    .00009    .00122    .00131    .44906
    D7        -.46618   -.00001   -.00022    .00068    .00046   -.46572
    D8        3.50410    .00002    .00001    .00140    .00141   3.50551
    D9       -3.23629    .00001   -.00009    .00007   -.00002  -3.23630
   D10        -.01239    .00000   -.00002   -.00010   -.00012   -.01251
   D11        -.08409    .00000   -.00008   -.00006   -.00014   -.08423
   D12       -3.14338   -.00001    .00000   -.00024   -.00024  -3.14362
   D13        3.23566    .00000    .00009   -.00005    .00004   3.23570
   D14         .00934    .00000    .00001    .00011    .00012    .00946
   D15         .07595    .00000    .00006    .00000    .00005    .07600
   D16        3.13281    .00000   -.00002    .00016    .00014   3.13294
   D17         .00245    .00000    .00000   -.00007   -.00007    .00238
   D18        3.14481    .00000   -.00001   -.00004   -.00005   3.14477
   D19        3.14396    .00000    .00000   -.00010   -.00011   3.14385
   D20         .00313    .00000   -.00001   -.00008   -.00009    .00305
   D21        -.00451    .00000    .00000   -.00003   -.00003   -.00454
   D22        3.15470    .00000    .00003   -.00008   -.00005   3.15465
   D23        3.13717    .00000    .00000    .00001    .00001   3.13718
   D24         .01320    .00000    .00003   -.00004   -.00001    .01319
   D25        -.00545    .00000    .00000    .00007    .00007   -.00538
   D26       -3.14781    .00000    .00000    .00005    .00005  -3.14776
   D27       -3.14258    .00000    .00000    .00005    .00005  -3.14253
   D28        -.00176    .00000    .00000    .00003    .00003   -.00173
   D29         .01051    .00000    .00001    .00001    .00002    .01053
   D30        3.14163    .00000    .00000    .00015    .00014   3.14177
   D31        3.14764    .00000    .00001    .00003    .00005   3.14768
   D32        -.00443    .00000    .00000    .00017    .00017   -.00426
   D33        3.14469   -.00002   -.00002   -.00055   -.00057   3.14412
   D34         .00386   -.00002   -.00003   -.00052   -.00055    .00331
   D35         .00407    .00000   -.00011   -.00038   -.00049    .00358
   D36        3.14643    .00000   -.00011   -.00035   -.00046   3.14596
         Item               Value     Threshold  Converged?
 Maximum Force             .000066      .000450     YES
 RMS     Force             .000019      .000300     YES
 Maximum Displacement      .001669      .001800     YES
 RMS     Displacement      .000365      .001200     YES
 Predicted change in Energy=-7.000551D-08
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  1.0145         -DE/DX =    0.               !
 ! R2    R(3,2)                  1.0137         -DE/DX =    0.               !
 ! R3    R(4,2)                  1.3622         -DE/DX =    0.               !
 ! R4    R(5,4)                  1.416          -DE/DX =    0.0001           !
 ! R5    R(6,4)                  1.0109         -DE/DX =    0.               !
 ! R6    R(8,5)                  1.4174         -DE/DX =    0.               !
 ! R7    R(9,5)                  1.4141         -DE/DX =    0.               !
 ! R8    R(10,7)                 1.4037         -DE/DX =    0.               !
 ! R9    R(10,9)                 1.3879         -DE/DX =    0.               !
 ! R10   R(11,7)                 1.4059         -DE/DX =    0.               !
 ! R11   R(11,8)                 1.3853         -DE/DX =   -0.0001           !
 ! R12   R(12,8)                 1.1016         -DE/DX =    0.               !
 ! R13   R(13,9)                 1.1006         -DE/DX =    0.               !
 ! R14   R(14,10)                1.1045         -DE/DX =    0.               !
 ! R15   R(15,11)                1.1044         -DE/DX =    0.               !
 ! R16   R(16,7)                 1.4811         -DE/DX =    0.               !
 ! R17   R(17,16)                1.2026         -DE/DX =    0.0001           !
 ! R18   R(18,16)                1.2028         -DE/DX =    0.0001           !
 ! A1    A(1,2,3)              107.0494         -DE/DX =    0.               !
 ! A2    A(1,2,4)              112.2966         -DE/DX =    0.               !
 ! A3    A(3,2,4)              108.0235         -DE/DX =    0.               !
 ! A4    A(2,4,5)              122.4352         -DE/DX =    0.               !
 ! A5    A(2,4,6)              109.0421         -DE/DX =    0.               !
 ! A6    A(5,4,6)              112.1364         -DE/DX =    0.               !
 ! A7    A(4,5,8)              119.2126         -DE/DX =    0.               !
 ! A8    A(4,5,9)              122.0157         -DE/DX =    0.               !
 ! A9    A(8,5,9)              118.5962         -DE/DX =    0.               !
 ! A10   A(5,9,10)             120.7043         -DE/DX =    0.               !
 ! A11   A(7,10,9)             119.8336         -DE/DX =    0.               !
 ! A12   A(10,7,11)            120.3331         -DE/DX =    0.               !
 ! A13   A(5,8,11)             120.8035         -DE/DX =    0.               !
 ! A14   A(7,11,8)             119.7256         -DE/DX =    0.               !
 ! A15   A(5,8,12)             120.2125         -DE/DX =    0.               !
 ! A16   A(11,8,12)            118.9812         -DE/DX =    0.               !
 ! A17   A(5,9,13)             121.0647         -DE/DX =    0.               !
 ! A18   A(10,9,13)            118.2231         -DE/DX =    0.               !
 ! A19   A(7,10,14)            120.0996         -DE/DX =    0.               !
 ! A20   A(9,10,14)            120.0668         -DE/DX =    0.               !
 ! A21   A(7,11,15)            120.0675         -DE/DX =    0.               !
 ! A22   A(8,11,15)            120.2064         -DE/DX =    0.               !
 ! A23   A(10,7,16)            119.8497         -DE/DX =    0.               !
 ! A24   A(11,7,16)            119.8173         -DE/DX =    0.               !
 ! A25   A(7,16,17)            119.0354         -DE/DX =    0.               !
 ! A26   A(7,16,18)            119.0094         -DE/DX =    0.               !
 ! A27   A(17,16,18)           121.9552         -DE/DX =    0.               !
 ! D1    D(5,4,2,1)            -31.6016         -DE/DX =    0.               !
 ! D2    D(5,4,2,3)             86.2163         -DE/DX =    0.               !
 ! D3    D(6,4,2,1)            102.1586         -DE/DX =    0.               !
 ! D4    D(6,4,2,3)           -140.0234         -DE/DX =    0.               !
 ! D5    D(8,5,4,2)            158.1737         -DE/DX =    0.               !
 ! D6    D(8,5,4,6)             25.6541         -DE/DX =    0.               !
 ! D7    D(9,5,4,2)            -26.7102         -DE/DX =    0.               !
 ! D8    D(9,5,4,6)            200.7703         -DE/DX =    0.               !
 ! D9    D(11,8,5,4)          -185.4256         -DE/DX =    0.               !
 ! D10   D(11,8,5,9)            -0.7096         -DE/DX =    0.               !
 ! D11   D(12,8,5,4)            -4.8181         -DE/DX =    0.               !
 ! D12   D(12,8,5,9)          -180.1022         -DE/DX =    0.               !
 ! D13   D(10,9,5,4)           185.3899         -DE/DX =    0.               !
 ! D14   D(10,9,5,8)             0.5351         -DE/DX =    0.               !
 ! D15   D(13,9,5,4)             4.3514         -DE/DX =    0.               !
 ! D16   D(13,9,5,8)           179.4965         -DE/DX =    0.               !
 ! D17   D(9,10,7,11)            0.1405         -DE/DX =    0.               !
 ! D18   D(9,10,7,16)          180.1846         -DE/DX =    0.               !
 ! D19   D(14,10,7,11)         180.1354         -DE/DX =    0.               !
 ! D20   D(14,10,7,16)           0.1794         -DE/DX =    0.               !
 ! D21   D(7,10,9,5)            -0.2585         -DE/DX =    0.               !
 ! D22   D(7,10,9,13)          180.7511         -DE/DX =    0.               !
 ! D23   D(14,10,9,5)          179.7466         -DE/DX =    0.               !
 ! D24   D(14,10,9,13)           0.7562         -DE/DX =    0.               !
 ! D25   D(8,11,7,10)           -0.3123         -DE/DX =    0.               !
 ! D26   D(8,11,7,16)         -180.3563         -DE/DX =    0.               !
 ! D27   D(15,11,7,10)        -180.0567         -DE/DX =    0.               !
 ! D28   D(15,11,7,16)          -0.1007         -DE/DX =    0.               !
 ! D29   D(7,11,8,5)             0.6023         -DE/DX =    0.               !
 ! D30   D(7,11,8,12)          180.0022         -DE/DX =    0.               !
 ! D31   D(15,11,8,5)          180.3463         -DE/DX =    0.               !
 ! D32   D(15,11,8,12)          -0.2538         -DE/DX =    0.               !
 ! D33   D(17,16,7,10)         180.1775         -DE/DX =    0.               !
 ! D34   D(17,16,7,11)           0.2213         -DE/DX =    0.               !
 ! D35   D(18,16,7,10)           0.2332         -DE/DX =    0.               !
 ! D36   D(18,16,7,11)         180.277          -DE/DX =    0.               !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.58886  -1.49179  -1.39652  -1.38353  -1.20652
 Alpha  occ. eigenvalues --   -1.18878  -1.07635   -.96648   -.88779   -.84730
 Alpha  occ. eigenvalues --    -.74539   -.71405   -.70691   -.67773   -.66922
 Alpha  occ. eigenvalues --    -.64698   -.59440   -.57754   -.55651   -.54854
 Alpha  occ. eigenvalues --    -.52856   -.47020   -.44991   -.44627   -.43372
 Alpha  occ. eigenvalues --    -.43355   -.42003   -.39386   -.35141
 Alpha virt. eigenvalues --    -.03967   -.01269    .01897    .02619    .06148
 Alpha virt. eigenvalues --     .07279    .10628    .10983    .11505    .12509
 Alpha virt. eigenvalues --     .12865    .14062    .15351    .15693    .16087
 Alpha virt. eigenvalues --     .16672    .17796    .18135    .19280    .20876
 Alpha virt. eigenvalues --     .22969    .26629
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .634116    .258770   -.051606   -.014195   -.011628    .001301
  2  N     .258770   4.580327    .267283    .251645   -.014268   -.027272
  3  H    -.051606    .267283    .592105   -.024796   -.000018    .005655
  4  N    -.014195    .251645   -.024796   4.549174    .304672    .282424
  5  C    -.011628   -.014268   -.000018    .304672   2.962202   -.044943
  6  H     .001301   -.027272    .005655    .282424   -.044943    .498699
  7  C    -.000009    .000000   -.000002    .000013   -.008740   -.000001
  8  C     .000215    .000556   -.000067   -.020402    .443083   -.003691
  9  C     .000745   -.001394   -.000191   -.019455    .444432    .002311
 10  C    -.000022    .000004    .000018    .000466   -.038307   -.000114
 11  C    -.000011   -.000012    .000003    .000475   -.038062   -.000005
 12  H     .000006    .000008   -.000006   -.000958   -.035360   -.000047
 13  H    -.001181   -.000275   -.000614   -.000599   -.035671   -.000059
 14  H     .000007    .000000    .000000   -.000018    .002024    .000007
 15  H     .000001    .000001    .000000   -.000018    .002021   -.000003
 16  N     .000000    .000000    .000000    .000000   -.000012    .000000
 17  O     .000000    .000000    .000000    .000000    .000000    .000000
 18  O     .000000    .000000    .000000    .000000    .000000    .000000
              7          8          9         10         11         12
  1  H    -.000009    .000215    .000745   -.000022   -.000011    .000006
  2  N     .000000    .000556   -.001394    .000004   -.000012    .000008
  3  H    -.000002   -.000067   -.000191    .000018    .000003   -.000006
  4  N     .000013   -.020402   -.019455    .000466    .000475   -.000958
  5  C    -.008740    .443083    .444432   -.038307   -.038062   -.035360
  6  H    -.000001   -.003691    .002311   -.000114   -.000005   -.000047
  7  C    3.214756   -.042945   -.042891    .449373    .445610    .002177
  8  C    -.042945   3.106536   -.043213   -.006073    .472457    .374540
  9  C    -.042891   -.043213   3.115135    .469901   -.005989    .001755
 10  C     .449373   -.006073    .469901   2.931660   -.044363   -.000054
 11  C     .445610    .472457   -.005989   -.044363   2.935883   -.037527
 12  H     .002177    .374540    .001755   -.000054   -.037527    .482098
 13  H     .002214    .001826    .375422   -.038163   -.000067   -.000097
 14  H    -.035743   -.000061   -.035804    .371651    .001763    .000012
 15  H    -.035556   -.035791   -.000061    .001757    .371472   -.003013
 16  N     .272617    .000492    .000492   -.016250   -.016172   -.000021
 17  O    -.024177   -.000006   -.000008    .000348   -.000174    .000001
 18  O    -.024199   -.000008   -.000006   -.000184    .000346    .000001
             13         14         15         16         17         18
  1  H    -.001181    .000007    .000001    .000000    .000000    .000000
  2  N    -.000275    .000000    .000001    .000000    .000000    .000000
  3  H    -.000614    .000000    .000000    .000000    .000000    .000000
  4  N    -.000599   -.000018   -.000018    .000000    .000000    .000000
  5  C    -.035671    .002024    .002021   -.000012    .000000    .000000
  6  H    -.000059    .000007   -.000003    .000000    .000000    .000000
  7  C     .002214   -.035743   -.035556    .272617   -.024177   -.024199
  8  C     .001826   -.000061   -.035791    .000492   -.000006   -.000008
  9  C     .375422   -.035804   -.000061    .000492   -.000008   -.000006
 10  C    -.038163    .371651    .001757   -.016250    .000348   -.000184
 11  C    -.000067    .001763    .371472   -.016172   -.000174    .000346
 12  H    -.000097    .000012   -.003013   -.000021    .000001    .000001
 13  H     .494738   -.003183    .000012   -.000021    .000001    .000002
 14  H    -.003183    .457300   -.000092   -.000953    .000009    .000438
 15  H     .000012   -.000092    .455906   -.000946    .000433    .000009
 16  N    -.000021   -.000953   -.000946   3.625180    .304427    .304259
 17  O     .000001    .000009    .000433    .304427   6.088589   -.013410
 18  O     .000002    .000438    .000009    .304259   -.013410   6.090178
 Total atomic charges:
              1
  1  H     .183493
  2  N    -.315375
  3  H     .212237
  4  N    -.308428
  5  C     .068575
  6  H     .285739
  7  C    -.172497
  8  C    -.247448
  9  C    -.261181
 10  C    -.081646
 11  C    -.085627
 12  H     .216485
 13  H     .205714
 14  H     .242643
 15  H     .243867
 16  N     .526907
 17  O    -.356034
 18  O    -.357425
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .080355
  3  H     .000000
  4  N    -.022689
  5  C     .068575
  6  H     .000000
  7  C    -.172497
  8  C    -.030963
  9  C    -.055467
 10  C     .160997
 11  C     .158240
 12  H     .000000
 13  H     .000000
 14  H     .000000
 15  H     .000000
 16  N     .526907
 17  O    -.356034
 18  O    -.357425
 Sum of Mulliken charges=    .00000
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 Change starts when someone sees the next step.
                            -- William Drayton
 Job cpu time:  0 days  0 hours  1 minutes 15.0 seconds.
 File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    2 Scr=    1
 Normal termination of Gaussian 94
 Thu Apr 6 15:02:26 EST 2000
