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/g94-15980.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     10518.
  
       Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
                     All Rights Reserved.
  
 This is part of the Gaussian 94(TM) system of programs. It is
 based on the the Gaussian 92(TM) system (copyright 1992
 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
 Carnegie Mellon University), and the Gaussian 82(TM) system
 (copyright 1983 Carnegie Mellon University). Gaussian is a
 federally registered trademark of Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
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 Gaussian, Inc.
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 The following legend is applicable only to US Government
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 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 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
 H     4     r5        2     a5        1     d5        0
 C     4     r6        2     a6        1     d6        0
 H     6     r7        4     a7        2     d7        0
 H     6     r8        4     a8        2     d8        0
 H     6     r9        4     a9        2     d9        0
       Variables:
  r2                    1.0822                   
  r3                    1.0808                   
  a3                  109.61                     
  r4                    1.4647                   
  a4                  110.89                     
  d4                  121.61                     
  r5                    1.0846                   
  a5                  110.83                     
  d5                  306.77                     
  r6                    1.4764                   
  a6                  110.98                     
  d6                   70.34                     
  r7                    1.1015                   
  a7                  111.06                     
  d7                  296.59                     
  r8                    1.1011                   
  a8                  109.85                     
  d8                  175.9                      
  r9                    1.1005                   
  a9                  109.27                     
  d9                   56.85                     

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  1.0822         estimate D2E/DX2             !
 ! R2    R(3,2)                  1.0808         estimate D2E/DX2             !
 ! R3    R(4,2)                  1.4647         estimate D2E/DX2             !
 ! R4    R(5,4)                  1.0846         estimate D2E/DX2             !
 ! R5    R(6,4)                  1.4764         estimate D2E/DX2             !
 ! R6    R(7,6)                  1.1015         estimate D2E/DX2             !
 ! R7    R(8,6)                  1.1011         estimate D2E/DX2             !
 ! R8    R(9,6)                  1.1005         estimate D2E/DX2             !
 ! A1    A(1,2,3)              109.61           estimate D2E/DX2             !
 ! A2    A(1,2,4)              110.89           estimate D2E/DX2             !
 ! A3    A(3,2,4)              109.9748         estimate D2E/DX2             !
 ! A4    A(2,4,5)              110.83           estimate D2E/DX2             !
 ! A5    A(2,4,6)              110.98           estimate D2E/DX2             !
 ! A6    A(5,4,6)              110.8078         estimate D2E/DX2             !
 ! A7    A(4,6,7)              111.06           estimate D2E/DX2             !
 ! A8    A(4,6,8)              109.85           estimate D2E/DX2             !
 ! A9    A(7,6,8)              109.0251         estimate D2E/DX2             !
 ! A10   A(4,6,9)              109.27           estimate D2E/DX2             !
 ! A11   A(7,6,9)              108.9854         estimate D2E/DX2             !
 ! A12   A(8,6,9)              108.6069         estimate D2E/DX2             !
 ! D1    D(5,4,2,1)            -53.23           estimate D2E/DX2             !
 ! D2    D(5,4,2,3)             68.1658         estimate D2E/DX2             !
 ! D3    D(6,4,2,1)             70.34           estimate D2E/DX2             !
 ! D4    D(6,4,2,3)           -168.2642         estimate D2E/DX2             !
 ! D5    D(7,6,4,2)            -63.41           estimate D2E/DX2             !
 ! D6    D(7,6,4,5)             60.1727         estimate D2E/DX2             !
 ! D7    D(8,6,4,2)            175.9            estimate D2E/DX2             !
 ! D8    D(8,6,4,5)            -60.5173         estimate D2E/DX2             !
 ! D9    D(9,6,4,2)             56.85           estimate D2E/DX2             !
 ! D10   D(9,6,4,5)           -179.5673         estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  40 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          7            .000000     .000000    1.082200
    3          1           1.018112     .000000    1.444934
    4          7           -.717236    1.165395    1.604475
    5          1           -.327954    2.082146    1.175076
    6          6          -2.168329    1.046416    1.359665
    7          1          -2.387876    1.033181     .280347
    8          1          -2.696425    1.894267    1.823006
    9          1          -2.537596     .113412    1.811600
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.082200    .000000
  3  H    1.767593   1.080800    .000000
  4  N    2.108771   1.464700   2.096434    .000000
  5  H    2.413232   2.109861   2.494003   1.084600    .000000
  6  C    2.765018   2.423556   3.354946   1.476400   2.119856
  7  H    2.616870   2.722569   3.744928   2.135845   2.478739
  8  H    3.765940   3.377536   4.186761   2.120423   2.462674
  9  H    3.119960   2.642778   3.576362   2.112647   3.027143
              6          7          8          9
  6  C     .000000
  7  H    1.101500    .000000
  8  H    1.101100   1.793451    .000000
  9  H    1.100500   1.792519   1.787960    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.330641    -.757624     .896214
    2          7          -1.195676    -.307291    -.078538
    3          1          -2.078467     .257630    -.342496
    4          7           -.020056     .566254    -.092031
    5          1           -.069177    1.291476     .712951
    6          6           1.225483    -.222421    -.012142
    7          1           1.285812    -.771590     .940788
    8          1           2.096904     .445239    -.097443
    9          1           1.252800    -.943346    -.843178
 ----------------------------------------------------------
 Rotational constants (GHZ):     37.0771011      9.1745995      8.1152973
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        49.4770217581 Hartrees.
 Simple Huckel Guess.
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.17D-01 DiagD=T ESCF=     84.188360 Diff= 4.08D+00 RMSDP= 3.51D-01.
 It=  2 PL= 9.31D-02 DiagD=T ESCF=     24.057311 Diff=-6.01D+00 RMSDP= 1.73D-02.
 It=  3 PL= 4.21D-02 DiagD=F ESCF=     17.381423 Diff=-6.68D-01 RMSDP= 1.71D-02.
 It=  4 PL= 1.71D-02 DiagD=F ESCF=     13.570421 Diff=-3.81D-01 RMSDP= 3.28D-03.
 It=  5 PL= 8.79D-03 DiagD=F ESCF=     14.969462 Diff= 1.40D-01 RMSDP= 1.83D-03.
 It=  6 PL= 5.62D-03 DiagD=F ESCF=     14.913639 Diff=-5.58D-03 RMSDP= 3.28D-03.
 It=  7 PL= 3.95D-04 DiagD=F ESCF=     14.806028 Diff=-1.08D-02 RMSDP= 1.06D-04.
 It=  8 PL= 2.30D-04 DiagD=F ESCF=     14.877492 Diff= 7.15D-03 RMSDP= 5.13D-05.
 It=  9 PL= 1.42D-04 DiagD=F ESCF=     14.877446 Diff=-4.60D-06 RMSDP= 7.58D-05.
 It= 10 PL= 1.86D-05 DiagD=F ESCF=     14.877385 Diff=-6.08D-06 RMSDP= 4.72D-06.
 It= 11 PL= 6.57D-06 DiagD=F ESCF=     14.877421 Diff= 3.65D-06 RMSDP= 1.92D-06.
 It= 12 PL= 3.54D-06 DiagD=F ESCF=     14.877421 Diff=-7.66D-09 RMSDP= 1.90D-06.
 Energy=     .054674580123 NIter=  13.
 Dipole moment=  -.035011   .152314   .921705

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.32043  -1.09350   -.89505   -.63159   -.59914
 Alpha  occ. eigenvalues --    -.56276   -.50123   -.47262   -.38218   -.36007
 Alpha virt. eigenvalues --     .08963    .12802    .15930    .16442    .18121
 Alpha virt. eigenvalues --     .19451    .20847    .22886
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .665739    .243145   -.036454   -.011024   -.008581   -.002746
  2  N     .243145   4.661018    .254632    .220594   -.011973   -.013643
  3  H    -.036454    .254632    .589970   -.012293   -.002806    .002556
  4  N    -.011024    .220594   -.012293   4.629465    .240086    .263166
  5  H    -.008581   -.011973   -.002806    .240086    .660082   -.031953
  6  C    -.002746   -.013643    .002556    .263166   -.031953   2.957180
  7  H     .001471   -.001670    .000014   -.014839   -.005571    .352797
  8  H    -.000094    .001113   -.000168   -.014125   -.001706    .362461
  9  H    -.000115   -.000823    .000041   -.014005    .003738    .363709
              7          8          9
  1  H     .001471   -.000094   -.000115
  2  N    -.001670    .001113   -.000823
  3  H     .000014   -.000168    .000041
  4  N    -.014839   -.014125   -.014005
  5  H    -.005571   -.001706    .003738
  6  C     .352797    .362461    .363709
  7  H     .662627   -.039539   -.039141
  8  H    -.039539    .590670   -.035931
  9  H    -.039141   -.035931    .562603
 Total atomic charges:
              1
  1  H     .148658
  2  N    -.352393
  3  H     .204508
  4  N    -.287026
  5  H     .158684
  6  C    -.253526
  7  H     .083852
  8  H     .137320
  9  H     .159924
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .000773
  3  H     .000000
  4  N    -.128342
  5  H     .000000
  6  C     .127569
  7  H     .000000
  8  H     .000000
  9  H     .000000
 Sum of Mulliken charges=    .00000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .006610003     .005573002     .049622244
    2          7           -.007379266     .056457107    -.000444400
    3          1           -.049596274     .010591943    -.019561737
    4          7            .048920807    -.035311083    -.037043480
    5          1           -.021407414    -.041691025     .011957444
    6          6            .034454694     .005234214    -.002507408
    7          1           -.006854190    -.000202514    -.015066920
    8          1           -.001188411     .011425027     .006598460
    9          1           -.003559950    -.012076670     .006445796
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .056457107 RMS      .025788273
 Internal  Forces:  Max      .093005530 RMS      .024588247

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
     Eigenvalues ---     .00439    .00681    .02868    .04935    .07267
     Eigenvalues ---     .07477    .11641    .16000    .16000    .16000
     Eigenvalues ---     .16000    .16000    .23272    .33517    .33561
     Eigenvalues ---     .33627    .34985    .35444    .35730    .35898
     Eigenvalues ---     .363821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.85293264D-02.
 Linear search not attempted -- first point.
 Maximum step size (    .300) exceeded in Quadratic search.
    -- Step size scaled by    .757
 Iteration  1 RMS(Cart)=   .08166795 RMS(Int)=   .00268556
 Iteration  2 RMS(Cart)=   .00210202 RMS(Int)=   .00112889
 Iteration  3 RMS(Cart)=   .00014467 RMS(Int)=   .00111755
 Iteration  4 RMS(Cart)=   .00001021 RMS(Int)=   .00111790
 Iteration  5 RMS(Cart)=   .00000082 RMS(Int)=   .00111792
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.04506   -.04962    .00000   -.09250   -.09250   1.95256
    R2        2.04242   -.05328    .00000   -.09892   -.09892   1.94350
    R3        2.76788   -.09301    .00000   -.17063   -.17063   2.59725
    R4        2.04960   -.04766    .00000   -.08947   -.08947   1.96013
    R5        2.78999   -.02206    .00000   -.04190   -.04190   2.74810
    R6        2.08153    .01613    .00000    .03181    .03181   2.11334
    R7        2.08078    .01214    .00000    .02392    .02392   2.10469
    R8        2.07964    .01408    .00000    .02768    .02768   2.10733
    A1        1.91306   -.00085    .00000   -.03314   -.03725   1.87580
    A2        1.93540   -.00307    .00000   -.02688   -.02903   1.90636
    A3        1.91942   -.01683    .00000   -.07705   -.07924   1.84018
    A4        1.93435   -.00263    .00000   -.01857   -.01886   1.91549
    A5        1.93697    .00678    .00000    .01186    .01169   1.94866
    A6        1.93396   -.00697    .00000   -.03769   -.03787   1.89609
    A7        1.93836    .00766    .00000    .02990    .02997   1.96833
    A8        1.91724   -.00909    .00000   -.03525   -.03527   1.88197
    A9        1.90285    .00070    .00000    .00221    .00245   1.90530
   A10        1.90712   -.00160    .00000   -.00560   -.00580   1.90132
   A11        1.90215   -.00081    .00000    .00158    .00148   1.90363
   A12        1.89555    .00313    .00000    .00705    .00676   1.90231
    D1        -.92904    .01084    .00000    .09144    .08979   -.83925
    D2        1.18972   -.00351    .00000   -.01947   -.01785   1.17187
    D3        1.22766    .00482    .00000    .03819    .03657   1.26423
    D4       -2.93676   -.00953    .00000   -.07271   -.07107  -3.00784
    D5       -1.10671    .00088    .00000    .01630    .01609  -1.09062
    D6        1.05021   -.00266    .00000   -.02599   -.02605   1.02416
    D7        3.07003    .00105    .00000    .01748    .01762   3.08766
    D8       -1.05623   -.00249    .00000   -.02480   -.02452  -1.08074
    D9         .99222    .00365    .00000    .03344    .03329   1.02551
   D10       -3.13404    .00012    .00000   -.00884   -.00885  -3.14289
         Item               Value     Threshold  Converged?
 Maximum Force             .093006      .000450     NO 
 RMS     Force             .024588      .000300     NO 
 Maximum Displacement      .208711      .001800     NO 
 RMS     Displacement      .081861      .001200     NO 
 Predicted change in Energy=-1.176337D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .946447    -.676590   -1.227461
    2          7            .920651    -.739456    -.196448
    3          1           1.887889    -.654020     .142478
    4          7            .258575     .354578     .307276
    5          1            .625672    1.219422    -.132252
    6          6          -1.172041     .277661     .057864
    7          1          -1.421851     .272886   -1.032199
    8          1          -1.650010    1.161312     .538654
    9          1          -1.571817    -.651490     .527348
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.033250    .000000
  3  H    1.662394   1.028454    .000000
  4  N    1.972787   1.374406   1.923302    .000000
  5  H    2.212971   1.982003   2.275622   1.037256    .000000
  6  C    2.655305   2.340633   3.199743   1.454230   2.038340
  7  H    2.558997   2.685262   3.632271   2.150511   2.428617
  8  H    3.638493   3.280486   3.996137   2.084958   2.373229
  9  H    3.069469   2.596925   3.481048   2.100223   2.960462
              6          7          8          9
  6  C     .000000
  7  H    1.118331    .000000
  8  H    1.113756   1.819048    .000000
  9  H    1.115148   1.819106   1.814522    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.262287    -.697973     .867624
    2          7          -1.142188    -.312536    -.083491
    3          1          -1.957209     .282952    -.280601
    4          7           -.059346     .533810    -.095461
    5          1           -.117904    1.189250     .706331
    6          6           1.194380    -.197731    -.007127
    7          1           1.294402    -.771730     .947433
    8          1           2.025537     .540159    -.078882
    9          1           1.261912    -.905198    -.866479
 ----------------------------------------------------------
 Rotational constants (GHZ):     39.7552375      9.8084528      8.7336083
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.1573900289 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.77D-01 DiagD=T ESCF=    140.069787 Diff= 9.67D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.12D-01 DiagD=T ESCF=     16.951807 Diff=-1.23D+01 RMSDP= 1.49D-02.
 It=  3 PL= 2.84D-02 DiagD=T ESCF=     10.065996 Diff=-6.89D-01 RMSDP= 6.88D-03.
 It=  4 PL= 6.13D-03 DiagD=F ESCF=      9.122959 Diff=-9.43D-02 RMSDP= 1.35D-03.
 It=  5 PL= 3.66D-03 DiagD=F ESCF=      9.363444 Diff= 2.40D-02 RMSDP= 7.70D-04.
 It=  6 PL= 2.22D-03 DiagD=F ESCF=      9.352690 Diff=-1.08D-03 RMSDP= 1.05D-03.
 It=  7 PL= 2.60D-04 DiagD=F ESCF=      9.339912 Diff=-1.28D-03 RMSDP= 6.38D-05.
 It=  8 PL= 1.73D-04 DiagD=F ESCF=      9.346761 Diff= 6.85D-04 RMSDP= 3.73D-05.
 3-point extrapolation.
 It=  9 PL= 1.10D-04 DiagD=F ESCF=      9.346736 Diff=-2.48D-06 RMSDP= 5.33D-05.
 It= 10 PL= 5.26D-04 DiagD=F ESCF=      9.346666 Diff=-6.97D-06 RMSDP= 7.03D-05.
 It= 11 PL= 2.09D-04 DiagD=F ESCF=      9.346773 Diff= 1.07D-05 RMSDP= 4.28D-05.
 It= 12 PL= 1.32D-04 DiagD=F ESCF=      9.346741 Diff=-3.21D-06 RMSDP= 6.53D-05.
 It= 13 PL= 1.02D-05 DiagD=F ESCF=      9.346694 Diff=-4.69D-06 RMSDP= 2.12D-06.
 It= 14 PL= 6.06D-06 DiagD=F ESCF=      9.346722 Diff= 2.75D-06 RMSDP= 1.14D-06.
 It= 15 PL= 3.69D-06 DiagD=F ESCF=      9.346722 Diff=-2.46D-09 RMSDP= 1.42D-06.
 Energy=     .034349237584 NIter=  16.
 Dipole moment=  -.010600   .165361   .911504
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .004536190    -.006333649     .011214093
    2          7            .016627418     .010548487    -.006886248
    3          1           -.009933281    -.006003815    -.005448642
    4          7            .007918669     .004098717    -.007298117
    5          1           -.008844835    -.007749214     .007075016
    6          6           -.001804774     .005077143     .001730741
    7          1           -.003621303    -.000025683    -.003779123
    8          1           -.001694331     .003816829     .001848965
    9          1           -.003183753    -.003428814     .001543315
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .016627418 RMS      .006699024
 Internal  Forces:  Max      .017400052 RMS      .006642656

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2
 Trust test= 1.73D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
     Eigenvalues ---     .00438    .00681    .03167    .06411    .07133
     Eigenvalues ---     .07676    .11449    .15652    .16000    .16000
     Eigenvalues ---     .16000    .16656    .22346    .32455    .33537
     Eigenvalues ---     .33598    .34024    .35298    .35598    .35830
     Eigenvalues ---     .542341000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.92530868D-03.
 Quartic linear search produced a step of   .02619.
 Iteration  1 RMS(Cart)=   .09082303 RMS(Int)=   .00471685
 Iteration  2 RMS(Cart)=   .00586131 RMS(Int)=   .00140496
 Iteration  3 RMS(Cart)=   .00042874 RMS(Int)=   .00134402
 Iteration  4 RMS(Cart)=   .00006514 RMS(Int)=   .00134295
 Iteration  5 RMS(Cart)=   .00000533 RMS(Int)=   .00134304
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.95256   -.01146   -.00242   -.04738   -.04980   1.90276
    R2        1.94350   -.01164   -.00259   -.04877   -.05136   1.89214
    R3        2.59725    .00724   -.00447   -.00774   -.01220   2.58505
    R4        1.96013   -.01259   -.00234   -.05033   -.05268   1.90745
    R5        2.74810    .00962   -.00110    .02089    .01979   2.76789
    R6        2.11334    .00449    .00083    .01863    .01947   2.13281
    R7        2.10469    .00455    .00063    .01752    .01815   2.12284
    R8        2.10733    .00465    .00072    .01839    .01912   2.12644
    A1        1.87580   -.00501   -.00098   -.00892   -.01342   1.86238
    A2        1.90636    .01222   -.00076    .08188    .07970   1.98606
    A3        1.84018    .00803   -.00208    .04996    .04632   1.88650
    A4        1.91549   -.00074   -.00049    .04153    .03980   1.95529
    A5        1.94866    .01740    .00031    .08852    .08721   2.03587
    A6        1.89609   -.00757   -.00099   -.02132   -.02587   1.87022
    A7        1.96833    .00386    .00078    .02938    .03006   1.99839
    A8        1.88197   -.00163   -.00092   -.01743   -.01827   1.86371
    A9        1.90530   -.00138    .00006   -.01002   -.00982   1.89547
   A10        1.90132    .00191   -.00015    .01203    .01169   1.91302
   A11        1.90363   -.00216    .00004   -.00880   -.00911   1.89453
   A12        1.90231   -.00071    .00018   -.00611   -.00592   1.89640
    D1        -.83925   -.00157    .00235    .04239    .04161   -.79764
    D2        1.17187    .00251   -.00047    .09627    .09571   1.26758
    D3        1.26423   -.00027    .00096    .10111    .10217   1.36640
    D4       -3.00784    .00381   -.00186    .15499    .15626  -2.85157
    D5       -1.09062   -.00297    .00042   -.04885   -.04836  -1.13899
    D6        1.02416    .00209   -.00068    .04492    .04380   1.06796
    D7        3.08766   -.00255    .00046   -.04277   -.04201   3.04564
    D8       -1.08074    .00251   -.00064    .05100    .05015  -1.03059
    D9        1.02551   -.00184    .00087   -.03231   -.03104    .99447
   D10       -3.14289    .00322   -.00023    .06146    .06112  -3.08176
         Item               Value     Threshold  Converged?
 Maximum Force             .017400      .000450     NO 
 RMS     Force             .006643      .000300     NO 
 Maximum Displacement      .312527      .001800     NO 
 RMS     Displacement      .087670      .001200     NO 
 Predicted change in Energy=-3.100207D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.110342    -.695434   -1.225309
    2          7            .970414    -.709175    -.228276
    3          1           1.879512    -.680683     .190392
    4          7            .252249     .355474     .242937
    5          1            .568935    1.229556    -.150179
    6          6          -1.200009     .300648     .060454
    7          1          -1.537697     .325467   -1.016191
    8          1          -1.627511    1.193914     .590792
    9          1          -1.606104    -.632003     .541565
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.006898    .000000
  3  H    1.611226   1.001276    .000000
  4  N    1.999120   1.367948   1.929862    .000000
  5  H    2.270377   1.981404   2.341498   1.009381    .000000
  6  C    2.825437   2.411192   3.234710   1.464704   2.009079
  7  H    2.845713   2.825228   3.761050   2.188655   2.450562
  8  H    3.789948   3.322926   3.996705   2.087459   2.318337
  9  H    3.241134   2.690178   3.503600   2.125503   2.945286
              6          7          8          9
  6  C     .000000
  7  H    1.128633    .000000
  8  H    1.123361   1.828841    .000000
  9  H    1.125264   1.829762   1.826706    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.427701    -.624273     .851303
    2          7          -1.178977    -.291930    -.066046
    3          1          -1.950437     .256590    -.392432
    4          7           -.060547     .495533    -.083257
    5          1           -.072647    1.186500     .652452
    6          6           1.229505    -.193923    -.007269
    7          1           1.413515    -.736751     .964992
    8          1           2.024119     .589599    -.136197
    9          1           1.312786    -.933347    -.851387
 ----------------------------------------------------------
 Rotational constants (GHZ):     42.6414462      9.2664871      8.4038885
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9356378765 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    145.760879 Diff= 1.02D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.11D-01 DiagD=T ESCF=     17.597543 Diff=-1.28D+01 RMSDP= 1.62D-02.
 It=  3 PL= 2.82D-02 DiagD=T ESCF=      9.824876 Diff=-7.77D-01 RMSDP= 8.83D-03.
 It=  4 PL= 8.80D-03 DiagD=F ESCF=      8.410387 Diff=-1.41D-01 RMSDP= 1.79D-03.
 It=  5 PL= 5.24D-03 DiagD=F ESCF=      8.798338 Diff= 3.88D-02 RMSDP= 1.04D-03.
 3-point extrapolation.
 It=  6 PL= 3.16D-03 DiagD=F ESCF=      8.779085 Diff=-1.93D-03 RMSDP= 1.54D-03.
 It=  7 PL= 1.43D-02 DiagD=F ESCF=      8.733777 Diff=-4.53D-03 RMSDP= 1.85D-03.
 It=  8 PL= 5.70D-03 DiagD=F ESCF=      8.804388 Diff= 7.06D-03 RMSDP= 1.14D-03.
 It=  9 PL= 3.49D-03 DiagD=F ESCF=      8.781755 Diff=-2.26D-03 RMSDP= 1.78D-03.
 It= 10 PL= 2.33D-04 DiagD=F ESCF=      8.747036 Diff=-3.47D-03 RMSDP= 6.51D-05.
 It= 11 PL= 1.27D-04 DiagD=F ESCF=      8.767720 Diff= 2.07D-03 RMSDP= 3.46D-05.
 It= 12 PL= 7.08D-05 DiagD=F ESCF=      8.767698 Diff=-2.20D-06 RMSDP= 4.45D-05.
 It= 13 PL= 1.85D-05 DiagD=F ESCF=      8.767674 Diff=-2.34D-06 RMSDP= 3.37D-06.
 It= 14 PL= 1.14D-05 DiagD=F ESCF=      8.767687 Diff= 1.23D-06 RMSDP= 1.98D-06.
 3-point extrapolation.
 It= 15 PL= 7.08D-06 DiagD=F ESCF=      8.767687 Diff=-6.83D-09 RMSDP= 3.11D-06.
 Energy=     .032221281553 NIter=  16.
 Dipole moment=  -.025816   .227163   .832976
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.001191453     .001963801    -.005667239
    2          7           -.010904644    -.002059231    -.000088619
    3          1            .005369483     .000697059     .006058444
    4          7           -.004854262    -.001613092     .002549086
    5          1            .001504064     .004678832    -.003291210
    6          6            .004971792    -.004110951    -.000159302
    7          1            .002216581    -.000605102     .003212953
    8          1            .001385003    -.001106265    -.000772829
    9          1            .001503435     .002154949    -.001841285
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .010904644 RMS      .003679296
 Internal  Forces:  Max      .009908477 RMS      .003672772

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3
 Trust test= 6.86D-01 RLast= 2.98D-01 DXMaxT set to 4.24D-01
     Eigenvalues ---     .00432    .00681    .02722    .05555    .06912
     Eigenvalues ---     .07720    .12092    .15822    .16000    .16000
     Eigenvalues ---     .16067    .17157    .25256    .33437    .33579
     Eigenvalues ---     .33753    .34704    .35584    .35781    .40669
     Eigenvalues ---     .526301000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.18810202D-04.
 Quartic linear search produced a step of  -.27722.
 Iteration  1 RMS(Cart)=   .04756569 RMS(Int)=   .00228632
 Iteration  2 RMS(Cart)=   .00230236 RMS(Int)=   .00038085
 Iteration  3 RMS(Cart)=   .00020360 RMS(Int)=   .00032972
 Iteration  4 RMS(Cart)=   .00001977 RMS(Int)=   .00032911
 Iteration  5 RMS(Cart)=   .00000179 RMS(Int)=   .00032910
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90276    .00547    .01381   -.00101    .01279   1.91555
    R2        1.89214    .00743    .01424    .00255    .01679   1.90892
    R3        2.58505   -.00410    .00338   -.00636   -.00297   2.58207
    R4        1.90745    .00581    .01460   -.00121    .01339   1.92085
    R5        2.76789   -.00991   -.00549   -.01299   -.01847   2.74942
    R6        2.13281   -.00374   -.00540   -.00314   -.00853   2.12427
    R7        2.12284   -.00177   -.00503    .00090   -.00413   2.11871
    R8        2.12644   -.00312   -.00530   -.00177   -.00707   2.11937
    A1        1.86238    .00321    .00372    .01261    .01724   1.87963
    A2        1.98606   -.00345   -.02209    .01046   -.01119   1.97487
    A3        1.88650   -.00248   -.01284    .00624   -.00610   1.88039
    A4        1.95529    .00242   -.01103    .01045   -.00039   1.95490
    A5        2.03587   -.00938   -.02418   -.00608   -.02989   2.00597
    A6        1.87022    .00307    .00717   -.00401    .00392   1.87414
    A7        1.99839   -.00165   -.00833   -.00017   -.00848   1.98991
    A8        1.86371   -.00056    .00506   -.00591   -.00088   1.86283
    A9        1.89547    .00113    .00272    .00211    .00479   1.90027
   A10        1.91302   -.00006   -.00324    .00321    .00001   1.91303
   A11        1.89453    .00037    .00252   -.00319   -.00059   1.89394
   A12        1.89640    .00089    .00164    .00426    .00589   1.90228
    D1        -.79764    .00134   -.01154    .13756    .12677   -.67087
    D2        1.26758    .00158   -.02653    .16392    .13740   1.40498
    D3        1.36640   -.00002   -.02832    .13613    .10779   1.47419
    D4       -2.85157    .00022   -.04332    .16249    .11842  -2.73315
    D5       -1.13899    .00086    .01341    .00036    .01370  -1.12529
    D6        1.06796   -.00034   -.01214    .00645   -.00553   1.06243
    D7        3.04564    .00084    .01165    .00196    .01348   3.05912
    D8       -1.03059   -.00035   -.01390    .00805   -.00575  -1.03635
    D9         .99447    .00013    .00860   -.00147    .00698   1.00146
   D10       -3.08176   -.00107   -.01694    .00462   -.01225  -3.09401
         Item               Value     Threshold  Converged?
 Maximum Force             .009908      .000450     NO 
 RMS     Force             .003673      .000300     NO 
 Maximum Displacement      .121050      .001800     NO 
 RMS     Displacement      .047860      .001200     NO 
 Predicted change in Energy=-6.556896D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.136720    -.636802   -1.219541
    2          7            .939088    -.705279    -.227687
    3          1           1.823090    -.747387     .259334
    4          7            .247161     .368366     .257596
    5          1            .556138    1.241513    -.161156
    6          6          -1.196345     .293655     .091683
    7          1          -1.534283     .295261    -.980434
    8          1          -1.627563    1.189849     .609289
    9          1          -1.584436    -.635227     .586032
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.013667    .000000
  3  H    1.634136   1.010159    .000000
  4  N    1.995899   1.366374   1.930922    .000000
  5  H    2.232784   1.985215   2.395350   1.016468    .000000
  6  C    2.833417   2.379063   3.198259   1.454929   2.008373
  7  H    2.839044   2.772232   3.727745   2.170623   2.436487
  8  H    3.784512   3.298445   3.972701   2.076803   2.316205
  9  H    3.265699   2.652400   3.424988   2.114194   2.943213
              6          7          8          9
  6  C     .000000
  7  H    1.124117    .000000
  8  H    1.121173   1.826529    .000000
  9  H    1.121524   1.822673   1.825733    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.452553    -.529308     .892022
    2          7          -1.162069    -.298609    -.051333
    3          1          -1.921022     .200914    -.492794
    4          7           -.056504     .503293    -.092049
    5          1           -.066665    1.203716     .644505
    6          6           1.214497    -.199531    -.005945
    7          1           1.378232    -.730725     .971124
    8          1           2.018677     .570185    -.139583
    9          1           1.286364    -.950380    -.835932
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.8135532      9.4570104      8.5653105
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0809912867 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.63D-01 DiagD=T ESCF=    144.298546 Diff= 1.01D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     16.803286 Diff=-1.27D+01 RMSDP= 1.56D-02.
 It=  3 PL= 2.81D-02 DiagD=T ESCF=      9.392772 Diff=-7.41D-01 RMSDP= 7.64D-03.
 It=  4 PL= 7.57D-03 DiagD=F ESCF=      8.266440 Diff=-1.13D-01 RMSDP= 1.46D-03.
 It=  5 PL= 4.41D-03 DiagD=F ESCF=      8.564939 Diff= 2.98D-02 RMSDP= 8.20D-04.
 It=  6 PL= 2.56D-03 DiagD=F ESCF=      8.552630 Diff=-1.23D-03 RMSDP= 1.11D-03.
 It=  7 PL= 2.22D-04 DiagD=F ESCF=      8.538210 Diff=-1.44D-03 RMSDP= 6.61D-05.
 It=  8 PL= 1.52D-04 DiagD=F ESCF=      8.546045 Diff= 7.84D-04 RMSDP= 3.77D-05.
 It=  9 PL= 9.89D-05 DiagD=F ESCF=      8.546020 Diff=-2.56D-06 RMSDP= 5.36D-05.
 It= 10 PL= 1.55D-05 DiagD=F ESCF=      8.545987 Diff=-3.25D-06 RMSDP= 2.93D-06.
 It= 11 PL= 9.12D-06 DiagD=F ESCF=      8.546005 Diff= 1.81D-06 RMSDP= 1.61D-06.
 It= 12 PL= 5.53D-06 DiagD=F ESCF=      8.546005 Diff=-4.71D-09 RMSDP= 2.23D-06.
 Energy=     .031406601819 NIter=  13.
 Dipole moment=  -.063542   .264336   .772128
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000169079     .000768995     .000805206
    2          7            .000481619    -.002795516    -.002298172
    3          1           -.000396640     .000321162     .000772337
    4          7            .002729154     .002093719     .001093123
    5          1            .000280843     .000237424    -.000586127
    6          6           -.002471959    -.000623760     .000293043
    7          1           -.000229412    -.000205501     .000290004
    8          1           -.000297456    -.000018967    -.000036091
    9          1           -.000265228     .000222445    -.000333322
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002795516 RMS      .001155421
 Internal  Forces:  Max      .003246202 RMS      .000807223

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   4 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3  4
 Trust test= 1.24D+00 RLast= 2.53D-01 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00305    .00681    .02882    .05816    .06977
     Eigenvalues ---     .07720    .11989    .15872    .15997    .16000
     Eigenvalues ---     .16166    .16837    .24525    .33478    .33572
     Eigenvalues ---     .33648    .35078    .35558    .35785    .44096
     Eigenvalues ---     .637791000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.68159232D-04.
 Quartic linear search produced a step of   .17622.
 Iteration  1 RMS(Cart)=   .06100961 RMS(Int)=   .00383277
 Iteration  2 RMS(Cart)=   .00380459 RMS(Int)=   .00042458
 Iteration  3 RMS(Cart)=   .00045177 RMS(Int)=   .00006669
 Iteration  4 RMS(Cart)=   .00005534 RMS(Int)=   .00003567
 Iteration  5 RMS(Cart)=   .00000684 RMS(Int)=   .00003513
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91555   -.00070    .00225   -.00378   -.00152   1.91403
    R2        1.90892    .00001    .00296   -.00109    .00187   1.91079
    R3        2.58207    .00172   -.00052    .00327    .00275   2.58482
    R4        1.92085    .00053    .00236    .00048    .00284   1.92369
    R5        2.74942    .00325   -.00326    .00987    .00662   2.75604
    R6        2.12427   -.00021   -.00150   -.00059   -.00209   2.12218
    R7        2.11871    .00008   -.00073    .00074    .00001   2.11872
    R8        2.11937   -.00024   -.00125   -.00063   -.00187   2.11750
    A1        1.87963    .00056    .00304   -.00041    .00250   1.88213
    A2        1.97487   -.00083   -.00197   -.00814   -.01017   1.96470
    A3        1.88039   -.00116   -.00108   -.01216   -.01330   1.86710
    A4        1.95490   -.00033   -.00007   -.00230   -.00239   1.95250
    A5        2.00597   -.00015   -.00527   -.00046   -.00575   2.00023
    A6        1.87414    .00054    .00069    .00494    .00559   1.87974
    A7        1.98991    .00028   -.00149    .00239    .00089   1.99080
    A8        1.86283    .00034   -.00015    .00200    .00184   1.86467
    A9        1.90027   -.00026    .00084   -.00133   -.00049   1.89978
   A10        1.91303    .00042    .00000    .00316    .00316   1.91618
   A11        1.89394   -.00051   -.00010   -.00499   -.00510   1.88884
   A12        1.90228   -.00028    .00104   -.00127   -.00024   1.90204
    D1        -.67087    .00064    .02234    .14078    .16305   -.50782
    D2        1.40498    .00007    .02421    .12727    .15152   1.55650
    D3        1.47419    .00099    .01899    .14522    .16417   1.63836
    D4       -2.73315    .00042    .02087    .13171    .15265  -2.58050
    D5       -1.12529    .00014    .00241    .00342    .00584  -1.11945
    D6        1.06243    .00004   -.00097    .00398    .00301   1.06544
    D7        3.05912    .00007    .00237    .00225    .00463   3.06375
    D8       -1.03635   -.00004   -.00101    .00281    .00180  -1.03455
    D9        1.00146   -.00001    .00123    .00097    .00220   1.00365
   D10       -3.09401   -.00012   -.00216    .00153   -.00063  -3.09464
         Item               Value     Threshold  Converged?
 Maximum Force             .003246      .000450     NO 
 RMS     Force             .000807      .000300     NO 
 Maximum Displacement      .173272      .001800     NO 
 RMS     Displacement      .060951      .001200     NO 
 Predicted change in Energy=-1.848234D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.232437    -.573272   -1.216912
    2          7            .934495    -.707193    -.258173
    3          1           1.762775    -.820487     .310631
    4          7            .255157     .372232     .236092
    5          1            .554772    1.241426    -.200941
    6          6          -1.195121     .287992     .107171
    7          1          -1.560226     .270738    -.954692
    8          1          -1.619783    1.189118     .621633
    9          1          -1.568707    -.634939     .621198
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.012860    .000000
  3  H    1.635776   1.011148    .000000
  4  N    1.990044   1.367829   1.923811    .000000
  5  H    2.187362   1.986097   2.443862   1.017971    .000000
  6  C    2.896206   2.378893   3.165323   1.458431   2.016455
  7  H    2.929178   2.768596   3.719429   2.173450   2.446138
  8  H    3.823797   3.300665   3.946762   2.081188   2.325522
  9  H    3.350950   2.654154   3.351068   2.118768   2.950563
              6          7          8          9
  6  C     .000000
  7  H    1.123010    .000000
  8  H    1.121176   1.825313    .000000
  9  H    1.120533   1.817623   1.824771    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.526521    -.366625     .916181
    2          7          -1.159718    -.306728    -.026026
    3          1          -1.873520     .107046    -.610576
    4          7           -.057828     .499322    -.110147
    5          1           -.070610    1.233822     .594559
    6          6           1.216647    -.200774     .002110
    7          1           1.383441    -.691327     .998448
    8          1           2.021694     .561306    -.165730
    9          1           1.288454    -.987734    -.792327
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.6231731      9.4247749      8.5656789
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0331074434 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.64D-01 DiagD=T ESCF=    145.580224 Diff= 1.02D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     17.297520 Diff=-1.28D+01 RMSDP= 1.62D-02.
 It=  3 PL= 2.81D-02 DiagD=T ESCF=      9.462081 Diff=-7.84D-01 RMSDP= 8.43D-03.
 It=  4 PL= 8.16D-03 DiagD=F ESCF=      8.131077 Diff=-1.33D-01 RMSDP= 1.55D-03.
 It=  5 PL= 4.74D-03 DiagD=F ESCF=      8.491511 Diff= 3.60D-02 RMSDP= 8.44D-04.
 It=  6 PL= 2.70D-03 DiagD=F ESCF=      8.478167 Diff=-1.33D-03 RMSDP= 1.10D-03.
 It=  7 PL= 2.28D-04 DiagD=F ESCF=      8.463869 Diff=-1.43D-03 RMSDP= 6.21D-05.
 It=  8 PL= 1.54D-04 DiagD=F ESCF=      8.471627 Diff= 7.76D-04 RMSDP= 3.46D-05.
 It=  9 PL= 9.91D-05 DiagD=F ESCF=      8.471605 Diff=-2.19D-06 RMSDP= 4.77D-05.
 It= 10 PL= 1.57D-05 DiagD=F ESCF=      8.471579 Diff=-2.62D-06 RMSDP= 2.60D-06.
 It= 11 PL= 9.10D-06 DiagD=F ESCF=      8.471593 Diff= 1.44D-06 RMSDP= 1.40D-06.
 It= 12 PL= 5.49D-06 DiagD=F ESCF=      8.471593 Diff=-3.58D-09 RMSDP= 1.92D-06.
 Energy=     .031133136880 NIter=  13.
 Dipole moment=  -.090321   .332468   .679161
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000453611    -.000354197     .000770183
    2          7            .001267668    -.000909422    -.001572763
    3          1           -.000047517    -.000489086    -.000299779
    4          7           -.000729346     .002818031     .000894267
    5          1           -.000942307    -.001446617     .000248476
    6          6           -.000104138     .000592361     .000050931
    7          1           -.000139361     .000028831    -.000355225
    8          1            .000094235    -.000010722     .000026379
    9          1            .000147155    -.000229179     .000237531
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002818031 RMS      .000841730
 Internal  Forces:  Max      .002612752 RMS      .000651285

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   5 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4  5
 Trust test= 1.48D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00158    .00681    .02951    .05966    .06967
     Eigenvalues ---     .07708    .12086    .15871    .15999    .16098
     Eigenvalues ---     .16345    .18358    .25094    .33482    .33580
     Eigenvalues ---     .33699    .35543    .35727    .41047    .44092
     Eigenvalues ---     .664841000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.99642008D-04.
 Quartic linear search produced a step of   .75420.
 Iteration  1 RMS(Cart)=   .08105194 RMS(Int)=   .00673543
 Iteration  2 RMS(Cart)=   .00669626 RMS(Int)=   .00098686
 Iteration  3 RMS(Cart)=   .00104135 RMS(Int)=   .00017493
 Iteration  4 RMS(Cart)=   .00016875 RMS(Int)=   .00004565
 Iteration  5 RMS(Cart)=   .00002694 RMS(Int)=   .00003806
 Iteration  6 RMS(Cart)=   .00000427 RMS(Int)=   .00003782
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91403   -.00064   -.00115   -.00237   -.00352   1.91051
    R2        1.91079   -.00015    .00141    .00011    .00152   1.91232
    R3        2.58482    .00261    .00207    .00707    .00914   2.59397
    R4        1.92369   -.00162    .00214   -.00774   -.00560   1.91809
    R5        2.75604   -.00002    .00499   -.00648   -.00149   2.75454
    R6        2.12218    .00038   -.00158    .00122   -.00036   2.12182
    R7        2.11872   -.00003    .00001   -.00037   -.00037   2.11835
    R8        2.11750    .00025   -.00141    .00078   -.00064   2.11686
    A1        1.88213   -.00058    .00189   -.00261   -.00081   1.88132
    A2        1.96470    .00071   -.00767    .00741   -.00031   1.96439
    A3        1.86710    .00073   -.01003    .00784   -.00224   1.86485
    A4        1.95250   -.00014   -.00181   -.00466   -.00655   1.94595
    A5        2.00023    .00065   -.00433   -.00220   -.00660   1.99363
    A6        1.87974   -.00044    .00422   -.01063   -.00650   1.87324
    A7        1.99080    .00015    .00067    .00076    .00144   1.99224
    A8        1.86467   -.00011    .00139   -.00285   -.00147   1.86320
    A9        1.89978    .00005   -.00037    .00224    .00187   1.90165
   A10        1.91618   -.00038    .00238   -.00486   -.00248   1.91370
   A11        1.88884    .00017   -.00385    .00279   -.00105   1.88779
   A12        1.90204    .00013   -.00018    .00201    .00182   1.90386
    D1        -.50782    .00031    .12297    .10150    .22441   -.28341
    D2        1.55650    .00046    .11428    .10752    .22181   1.77831
    D3        1.63836    .00010    .12382    .08174    .20554   1.84390
    D4       -2.58050    .00026    .11513    .08776    .20295  -2.37756
    D5       -1.11945    .00005    .00440    .00855    .01294  -1.10651
    D6        1.06544   -.00002    .00227   -.00747   -.00519   1.06025
    D7        3.06375   -.00002    .00349    .00726    .01074   3.07449
    D8       -1.03455   -.00009    .00136   -.00876   -.00739  -1.04194
    D9        1.00365    .00009    .00166    .00909    .01073   1.01438
   D10       -3.09464    .00002   -.00048   -.00693   -.00740  -3.10204
         Item               Value     Threshold  Converged?
 Maximum Force             .002613      .000450     NO 
 RMS     Force             .000651      .000300     NO 
 Maximum Displacement      .236192      .001800     NO 
 RMS     Displacement      .080789      .001200     NO 
 Predicted change in Energy=-1.601125D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.359036    -.499322   -1.187256
    2          7            .929297    -.696345    -.293598
    3          1           1.667191    -.920509     .361622
    4          7            .258322     .386372     .218002
    5          1            .529945    1.246313    -.247793
    6          6          -1.193293     .285790     .131889
    7          1          -1.589409     .244897    -.917942
    8          1          -1.610881    1.191512     .643640
    9          1          -1.539909    -.632411     .671890
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.010998    .000000
  3  H    1.634436   1.011954    .000000
  4  N    1.992680   1.372668   1.927038    .000000
  5  H    2.148772   1.983809   2.521871   1.015009    .000000
  6  C    2.978409   2.377187   3.112925   1.457641   2.009057
  7  H    3.052821   2.760366   3.687940   2.173590   2.437949
  8  H    3.877049   3.300746   3.909722   2.079264   2.319653
  9  H    3.446450   2.652025   3.234928   2.116027   2.942740
              6          7          8          9
  6  C     .000000
  7  H    1.122820    .000000
  8  H    1.120983   1.826220    .000000
  9  H    1.120196   1.816503   1.825523    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.629602    -.146785     .895081
    2          7          -1.158751    -.307071     .014896
    3          1          -1.802958    -.068827    -.728265
    4          7           -.054284     .492278    -.144508
    5          1           -.059566    1.268630     .509322
    6          6           1.216180    -.203583     .018025
    7          1           1.382114    -.622576    1.046439
    8          1           2.023486     .541048    -.206438
    9          1           1.280693   -1.046439    -.717005
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.4696828      9.4052115      8.5759672
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0106045169 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.66D-01 DiagD=T ESCF=    149.087937 Diff= 1.06D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     18.320173 Diff=-1.31D+01 RMSDP= 1.73D-02.
 It=  3 PL= 2.81D-02 DiagD=T ESCF=      9.678169 Diff=-8.64D-01 RMSDP= 9.53D-03.
 It=  4 PL= 7.88D-03 DiagD=F ESCF=      8.017465 Diff=-1.66D-01 RMSDP= 1.74D-03.
 It=  5 PL= 4.44D-03 DiagD=F ESCF=      8.449699 Diff= 4.32D-02 RMSDP= 9.20D-04.
 It=  6 PL= 2.56D-03 DiagD=F ESCF=      8.433349 Diff=-1.63D-03 RMSDP= 1.13D-03.
 It=  7 PL= 1.82D-04 DiagD=F ESCF=      8.417575 Diff=-1.58D-03 RMSDP= 5.48D-05.
 It=  8 PL= 1.21D-04 DiagD=F ESCF=      8.426220 Diff= 8.65D-04 RMSDP= 2.93D-05.
 It=  9 PL= 7.74D-05 DiagD=F ESCF=      8.426204 Diff=-1.63D-06 RMSDP= 3.74D-05.
 It= 10 PL= 1.36D-05 DiagD=F ESCF=      8.426187 Diff=-1.69D-06 RMSDP= 2.13D-06.
 It= 11 PL= 7.86D-06 DiagD=F ESCF=      8.426196 Diff= 9.10D-07 RMSDP= 1.13D-06.
 Energy=     .030966302383 NIter=  12.
 Dipole moment=  -.117815   .394440   .540794
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000077378     .000341857     .000723109
    2          7            .000579867    -.000482635     .000210204
    3          1           -.000420311     .000254996    -.000692233
    4          7            .001594652     .000149182    -.000283428
    5          1            .000345244    -.000214922    -.000111072
    6          6           -.001396696     .000104354     .000005399
    7          1           -.000329955     .000115889    -.000312838
    8          1           -.000179698     .000037307     .000067388
    9          1           -.000270482    -.000306030     .000393471
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001594652 RMS      .000521568
 Internal  Forces:  Max      .002162171 RMS      .000533430

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   6 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  5  6
 Trust test= 1.04D+00 RLast= 4.29D-01 DXMaxT set to 1.00D+00
 Maximum step size (   1.000) exceeded in linear search.
    -- Step size scaled by    .856
    -- Skip Quadratic or steepest descent search.
 Quartic linear search produced a step of  2.33245.
 Steepest descent instead of Quadratic search.
 Iteration  1 RMS(Cart)=   .18855398 RMS(Int)=   .03618741
 Iteration  2 RMS(Cart)=   .03594457 RMS(Int)=   .01198518
 Iteration  3 RMS(Cart)=   .01256121 RMS(Int)=   .00475790
 Iteration  4 RMS(Cart)=   .00476354 RMS(Int)=   .00180772
 Iteration  5 RMS(Cart)=   .00184066 RMS(Int)=   .00067350
 Iteration  6 RMS(Cart)=   .00065152 RMS(Int)=   .00032896
 Iteration  7 RMS(Cart)=   .00025204 RMS(Int)=   .00022993
 Iteration  8 RMS(Cart)=   .00008990 RMS(Int)=   .00021574
 Iteration  9 RMS(Cart)=   .00003436 RMS(Int)=   .00021328
 Iteration 10 RMS(Cart)=   .00001264 RMS(Int)=   .00021299
 Iteration 11 RMS(Cart)=   .00000466 RMS(Int)=   .00021294
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91051   -.00054   -.00821   -.00013   -.00834   1.90217
    R2        1.91232   -.00081    .00355   -.00130    .00225   1.91457
    R3        2.59397   -.00006    .02133   -.00367    .01766   2.61163
    R4        1.91809   -.00004   -.01306    .00213   -.01093   1.90716
    R5        2.75454    .00216   -.00348    .00405    .00057   2.75511
    R6        2.12182    .00040   -.00084    .00023   -.00060   2.12122
    R7        2.11835    .00013   -.00085    .00028   -.00057   2.11778
    R8        2.11686    .00052   -.00149    .00064   -.00085   2.11601
    A1        1.88132   -.00016   -.00190    .00049   -.00144   1.87988
    A2        1.96439   -.00068   -.00072   -.00224   -.00298   1.96141
    A3        1.86485    .00009   -.00524   -.00083   -.00608   1.85877
    A4        1.94595   -.00061   -.01528   -.00095   -.01693   1.92903
    A5        1.99363    .00091   -.01539    .00081   -.01506   1.97857
    A6        1.87324    .00016   -.01516    .00089   -.01495   1.85828
    A7        1.99224    .00028    .00335    .00032    .00367   1.99591
    A8        1.86320    .00008   -.00342    .00030   -.00313   1.86007
    A9        1.90165   -.00021    .00436   -.00045    .00391   1.90556
   A10        1.91370    .00008   -.00578    .00067   -.00511   1.90859
   A11        1.88779   -.00005   -.00246   -.00032   -.00278   1.88501
   A12        1.90386   -.00021    .00424   -.00056    .00367   1.90753
    D1        -.28341    .00017    .52342    .00017    .52343    .24002
    D2        1.77831   -.00035    .51736   -.00102    .51620   2.29452
    D3        1.84390    .00058    .47942    .00120    .48076   2.32467
    D4       -2.37756    .00006    .47336    .00001    .47354  -1.90402
    D5       -1.10651   -.00005    .03019   -.00014    .02993  -1.07657
    D6        1.06025   -.00010   -.01209   -.00016   -.01213   1.04812
    D7        3.07449   -.00001    .02505    .00002    .02495   3.09944
    D8       -1.04194   -.00006   -.01724    .00001   -.01711  -1.05905
    D9        1.01438    .00015    .02503    .00016    .02506   1.03945
   D10       -3.10204    .00010   -.01726    .00015   -.01700  -3.11904
         Item               Value     Threshold  Converged?
 Maximum Force             .002162      .000450     NO 
 RMS     Force             .000533      .000300     NO 
 Maximum Displacement      .522940      .001800     NO 
 RMS     Displacement      .187056      .001200     NO 
 Predicted change in Energy=-4.697926D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.636935    -.375812   -1.046758
    2          7            .929429    -.654077    -.387045
    3          1           1.392022   -1.129509     .378747
    4          7            .269222     .427737     .164106
    5          1            .465994    1.267139    -.360506
    6          6          -1.180829     .276571     .173607
    7          1          -1.642811     .179142    -.844767
    8          1          -1.593865    1.187171     .679705
    9          1          -1.455257    -.632784     .766562
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.006586    .000000
  3  H    1.630983   1.013146    .000000
  4  N    1.995625   1.382014   1.931778    .000000
  5  H    2.131041   1.976499   2.673564   1.009224    .000000
  6  C    3.139218   2.373526   2.939168   1.457940   1.994625
  7  H    3.332492   2.742295   3.524168   2.176119   2.421840
  8  H    3.982669   3.300782   3.791187   2.076939   2.308994
  9  H    3.593857   2.649149   2.916184   2.112222   2.927660
              6          7          8          9
  6  C     .000000
  7  H    1.122500    .000000
  8  H    1.120680   1.828260    .000000
  9  H    1.119747   1.814051   1.827291    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.843410     .229258     .627887
    2          7          -1.159186    -.286929     .100055
    3          1          -1.584615    -.551265    -.780628
    4          7           -.050617     .476602    -.213085
    5          1           -.039803    1.325308     .332914
    6          6           1.212329    -.201752     .052231
    7          1           1.375823    -.470949    1.129639
    8          1           2.025142     .494184    -.280835
    9          1           1.261514   -1.143739    -.551155
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.0100495      9.4469579      8.5691932
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9949761884 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.71D-01 DiagD=T ESCF=    176.296734 Diff= 1.33D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     26.124939 Diff=-1.50D+01 RMSDP= 2.40D-02.
 It=  3 PL= 3.76D-02 DiagD=T ESCF=     11.627014 Diff=-1.45D+00 RMSDP= 1.68D-02.
 It=  4 PL= 1.20D-02 DiagD=F ESCF=      6.996928 Diff=-4.63D-01 RMSDP= 2.62D-03.
 It=  5 PL= 6.00D-03 DiagD=F ESCF=      8.390946 Diff= 1.39D-01 RMSDP= 1.29D-03.
 It=  6 PL= 3.22D-03 DiagD=F ESCF=      8.357622 Diff=-3.33D-03 RMSDP= 1.40D-03.
 It=  7 PL= 1.73D-04 DiagD=F ESCF=      8.331935 Diff=-2.57D-03 RMSDP= 4.09D-05.
 It=  8 PL= 1.08D-04 DiagD=F ESCF=      8.345126 Diff= 1.32D-03 RMSDP= 2.03D-05.
 It=  9 PL= 6.51D-05 DiagD=F ESCF=      8.345118 Diff=-8.04D-07 RMSDP= 2.39D-05.
 It= 10 PL= 9.68D-06 DiagD=F ESCF=      8.345111 Diff=-7.18D-07 RMSDP= 1.46D-06.
 It= 11 PL= 5.44D-06 DiagD=F ESCF=      8.345115 Diff= 3.65D-07 RMSDP= 7.32D-07.
 Energy=     .030668328299 NIter=  12.
 Dipole moment=  -.127183   .379956   .222865
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000867798     .003860195     .001130593
    2          7           -.003236003    -.002883605     .001831710
    3          1           -.000164815     .001303398    -.001138106
    4          7            .004339156    -.003232701    -.000352637
    5          1            .002950327     .001957894    -.002891940
    6          6           -.002581797    -.000930906     .000672132
    7          1           -.000496299     .000307181    -.000251781
    8          1           -.000646903    -.000058790     .000147622
    9          1           -.001031464    -.000322665     .000852407
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .004339156 RMS      .001954352
 Internal  Forces:  Max      .006665722 RMS      .002086952

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   7 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  7
     Eigenvalues ---     .00078    .00681    .03299    .06104    .06991
     Eigenvalues ---     .07751    .11898    .15876    .16038    .16166
     Eigenvalues ---     .16410    .18645    .25264    .33486    .33580
     Eigenvalues ---     .33786    .35573    .35736    .42262    .49533
     Eigenvalues ---     .649111000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.91109571D-04.
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=   .09344548 RMS(Int)=   .00920014
 Iteration  2 RMS(Cart)=   .00906564 RMS(Int)=   .00149803
 Iteration  3 RMS(Cart)=   .00161575 RMS(Int)=   .00038099
 Iteration  4 RMS(Cart)=   .00032337 RMS(Int)=   .00017822
 Iteration  5 RMS(Cart)=   .00006263 RMS(Int)=   .00016922
 Iteration  6 RMS(Cart)=   .00001245 RMS(Int)=   .00016882
 Iteration  7 RMS(Cart)=   .00000257 RMS(Int)=   .00016878
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90217    .00094    .00000    .00187    .00187   1.90404
    R2        1.91457   -.00155    .00000   -.00014   -.00014   1.91443
    R3        2.61163   -.00372    .00000    .00380    .00380   2.61542
    R4        1.90716    .00371    .00000    .00507    .00507   1.91222
    R5        2.75511    .00484    .00000    .00913    .00913   2.76424
    R6        2.12122    .00041    .00000    .00057    .00057   2.12179
    R7        2.11778    .00026    .00000   -.00039   -.00039   2.11739
    R8        2.11601    .00097    .00000    .00209    .00209   2.11811
    A1        1.87988    .00079    .00000   -.01272   -.01335   1.86652
    A2        1.96141   -.00667    .00000   -.04405   -.04434   1.91707
    A3        1.85877   -.00001    .00000   -.00228   -.00260   1.85617
    A4        1.92903   -.00272    .00000   -.02352   -.02351   1.90552
    A5        1.97857    .00214    .00000    .00440    .00441   1.98298
    A6        1.85828    .00173    .00000    .01100    .01101   1.86929
    A7        1.99591    .00022    .00000    .00240    .00239   1.99830
    A8        1.86007    .00050    .00000   -.00042   -.00042   1.85965
    A9        1.90556   -.00060    .00000   -.00265   -.00265   1.90292
   A10        1.90859    .00107    .00000    .00344    .00344   1.91203
   A11        1.88501   -.00031    .00000    .00160    .00158   1.88659
   A12        1.90753   -.00094    .00000   -.00482   -.00482   1.90271
    D1         .24002    .00082    .00000    .25212    .25187    .49189
    D2        2.29452   -.00189    .00000    .21100    .21126   2.50578
    D3        2.32467    .00256    .00000    .25254    .25228   2.57695
    D4       -1.90402   -.00016    .00000    .21142    .21168  -1.69235
    D5       -1.07657    .00020    .00000    .01294    .01294  -1.06364
    D6        1.04812   -.00068    .00000   -.00617   -.00618   1.04194
    D7        3.09944    .00048    .00000    .01509    .01509   3.11453
    D8       -1.05905   -.00041    .00000   -.00403   -.00403  -1.06308
    D9        1.03945    .00075    .00000    .01921    .01922   1.05866
   D10       -3.11904   -.00014    .00000    .00010    .00010  -3.11894
         Item               Value     Threshold  Converged?
 Maximum Force             .006666      .000450     NO 
 RMS     Force             .002087      .000300     NO 
 Maximum Displacement      .248868      .001800     NO 
 RMS     Displacement      .093360      .001200     NO 
 Predicted change in Energy=-3.492899D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.750774    -.333340    -.895585
    2          7            .932095    -.655107    -.404218
    3          1           1.256150   -1.227454     .366319
    4          7            .270363     .420999     .161139
    5          1            .449233    1.249182    -.392097
    6          6          -1.181070     .249883     .222536
    7          1          -1.677704     .124457    -.776617
    8          1          -1.589692    1.166335     .721138
    9          1          -1.426899    -.646821     .848481
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.007576    .000000
  3  H    1.623728   1.013074    .000000
  4  N    1.969088   1.384023   1.931650    .000000
  5  H    2.109949   1.964591   2.712938   1.011905    .000000
  6  C    3.191560   2.382707   2.853636   1.462774   2.008547
  7  H    3.460952   2.749082   3.426582   2.182266   2.436539
  8  H    4.002690   3.308094   3.735630   2.080608   2.324515
  9  H    3.638357   2.670988   2.787179   2.119758   2.941722
              6          7          8          9
  6  C     .000000
  7  H    1.122802    .000000
  8  H    1.120473   1.826616    .000000
  9  H    1.120855   1.816237   1.824897    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.910730     .326729     .423763
    2          7          -1.163800    -.280929     .127018
    3          1          -1.475160    -.738955    -.721265
    4          7           -.055835     .471998    -.220885
    5          1           -.060674    1.334601     .308118
    6          6           1.216289    -.195060     .055600
    7          1           1.387748    -.440351    1.137782
    8          1           2.023312     .499198    -.293942
    9          1           1.275214   -1.148348    -.530988
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.0469516      9.4362496      8.5062035
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9393685325 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.76D-01 DiagD=T ESCF=    145.338710 Diff= 1.02D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     17.569552 Diff=-1.28D+01 RMSDP= 1.69D-02.
 It=  3 PL= 2.92D-02 DiagD=T ESCF=      9.237793 Diff=-8.33D-01 RMSDP= 9.22D-03.
 It=  4 PL= 8.02D-03 DiagD=F ESCF=      7.684639 Diff=-1.55D-01 RMSDP= 1.54D-03.
 It=  5 PL= 4.25D-03 DiagD=F ESCF=      8.124512 Diff= 4.40D-02 RMSDP= 7.89D-04.
 3-point extrapolation.
 It=  6 PL= 2.23D-03 DiagD=F ESCF=      8.112301 Diff=-1.22D-03 RMSDP= 8.79D-04.
 It=  7 PL= 2.44D-02 DiagD=F ESCF=      7.786287 Diff=-3.26D-02 RMSDP= 3.80D-03.
 It=  8 PL= 1.08D-02 DiagD=F ESCF=      8.221622 Diff= 4.35D-02 RMSDP= 2.04D-03.
 It=  9 PL= 6.02D-03 DiagD=F ESCF=      8.141101 Diff=-8.05D-03 RMSDP= 2.39D-03.
 It= 10 PL= 5.49D-04 DiagD=F ESCF=      8.069455 Diff=-7.16D-03 RMSDP= 9.19D-05.
 It= 11 PL= 3.68D-04 DiagD=F ESCF=      8.107487 Diff= 3.80D-03 RMSDP= 5.20D-05.
 It= 12 PL= 2.31D-04 DiagD=F ESCF=      8.107439 Diff=-4.79D-06 RMSDP= 7.66D-05.
 It= 13 PL= 2.27D-05 DiagD=F ESCF=      8.107375 Diff=-6.46D-06 RMSDP= 4.32D-06.
 It= 14 PL= 1.38D-05 DiagD=F ESCF=      8.107412 Diff= 3.70D-06 RMSDP= 2.54D-06.
 It= 15 PL= 8.83D-06 DiagD=F ESCF=      8.107412 Diff=-1.11D-08 RMSDP= 3.86D-06.
 Energy=     .029794767934 NIter=  16.
 Dipole moment=  -.088156   .312210   .095602
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .002042661     .001735993     .000283022
    2          7           -.002747697    -.001023055     .000057133
    3          1           -.000481468    -.000025141    -.000299709
    4          7           -.000326749    -.001325236     .001469053
    5          1            .000151268     .000606638    -.002004686
    6          6            .001535448    -.000308857     .000160640
    7          1            .000159302     .000076871     .000031305
    8          1           -.000315872     .000135559     .000153152
    9          1           -.000016893     .000127228     .000150091
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002747697 RMS      .001005737
 Internal  Forces:  Max      .002323687 RMS      .000825338

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   8 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  7  8
 Trust test= 2.50D+00 RLast= 4.69D-01 DXMaxT set to 1.00D+00
 Maximum step size (   1.000) exceeded in linear search.
    -- Step size scaled by    .798
    -- Skip Quadratic or steepest descent search.
 Quartic linear search produced a step of  2.13022.
 Steepest descent instead of Quadratic search.
 Iteration  1 RMS(Cart)=   .19887746 RMS(Int)=   .04138794
 Iteration  2 RMS(Cart)=   .04065578 RMS(Int)=   .01365790
 Iteration  3 RMS(Cart)=   .01463017 RMS(Int)=   .00642192
 Iteration  4 RMS(Cart)=   .00622939 RMS(Int)=   .00282144
 Iteration  5 RMS(Cart)=   .00266627 RMS(Int)=   .00143026
 Iteration  6 RMS(Cart)=   .00106111 RMS(Int)=   .00108340
 Iteration  7 RMS(Cart)=   .00047236 RMS(Int)=   .00098225
 Iteration  8 RMS(Cart)=   .00019530 RMS(Int)=   .00096299
 Iteration  9 RMS(Cart)=   .00008477 RMS(Int)=   .00095655
 Iteration 10 RMS(Cart)=   .00003805 RMS(Int)=   .00095615
 Iteration 11 RMS(Cart)=   .00001566 RMS(Int)=   .00095656
 Iteration 12 RMS(Cart)=   .00000733 RMS(Int)=   .00095661
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90404    .00208    .00399    .00256    .00654   1.91059
    R2        1.91443   -.00037   -.00029    .00139    .00110   1.91553
    R3        2.61542   -.00112    .00809    .00291    .01100   2.62642
    R4        1.91222    .00162    .01079   -.00198    .00881   1.92103
    R5        2.76424   -.00133    .01946   -.00893    .01053   2.77477
    R6        2.12179   -.00011    .00122   -.00074    .00048   2.12227
    R7        2.11739    .00029   -.00084    .00020   -.00064   2.11675
    R8        2.11811   -.00001    .00446   -.00132    .00314   2.12125
    A1        1.86652    .00022   -.02845   -.00063   -.03269   1.83384
    A2        1.91707   -.00232   -.09445    .00470   -.09127   1.82580
    A3        1.85617    .00013   -.00555    .00025   -.00695   1.84922
    A4        1.90552   -.00091   -.05008    .00200   -.04799   1.85753
    A5        1.98298    .00032    .00939   -.00227    .00713   1.99011
    A6        1.86929    .00038    .02345   -.00163    .02179   1.89108
    A7        1.99830   -.00024    .00510   -.00074    .00432   2.00262
    A8        1.85965    .00035   -.00089   -.00002   -.00091   1.85875
    A9        1.90292   -.00007   -.00564    .00068   -.00495   1.89797
   A10        1.91203    .00002    .00732   -.00141    .00588   1.91791
   A11        1.88659    .00014    .00338    .00067    .00398   1.89057
   A12        1.90271   -.00021   -.01026    .00088   -.00937   1.89334
    D1         .49189    .00111    .53653    .00052    .53549   1.02737
    D2        2.50578    .00028    .45004    .00269    .45422   2.96000
    D3        2.57695    .00116    .53742   -.00170    .53424   3.11118
    D4       -1.69235    .00033    .45092    .00047    .45297  -1.23938
    D5       -1.06364    .00037    .02756    .00038    .02795  -1.03568
    D6        1.04194   -.00031   -.01317    .00035   -.01289   1.02905
    D7        3.11453    .00035    .03215   -.00001    .03217   3.14670
    D8       -1.06308   -.00033   -.00858   -.00005   -.00867  -1.07175
    D9        1.05866    .00039    .04094   -.00031    .04071   1.09937
   D10       -3.11894   -.00029    .00021   -.00034   -.00014  -3.11908
         Item               Value     Threshold  Converged?
 Maximum Force             .002324      .000450     NO 
 RMS     Force             .000825      .000300     NO 
 Maximum Displacement      .602505      .001800     NO 
 RMS     Displacement      .198469      .001200     NO 
 Predicted change in Energy=-2.866692D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.916311    -.282316    -.557726
    2          7            .958574    -.599054    -.489775
    3          1            .974739   -1.341157     .200528
    4          7            .280484     .459419     .103092
    5          1            .410238    1.261933    -.507270
    6          6          -1.160765     .230216     .265302
    7          1          -1.716636     .037404    -.691298
    8          1          -1.577702    1.152996     .744197
    9          1          -1.334063    -.638080     .955286
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.011040    .000000
  3  H    1.607064   1.013655    .000000
  4  N    1.913840   1.389843   1.932242    .000000
  5  H    2.157663   1.940168   2.756033   1.016566    .000000
  6  C    3.226215   2.397796   2.652129   1.468347   2.032082
  7  H    3.649434   2.757252   3.152663   2.190351   2.461083
  8  H    3.995405   3.320401   3.609894   2.084447   2.351583
  9  H    3.602875   2.710334   2.528744   2.130141   2.965081
              6          7          8          9
  6  C     .000000
  7  H    1.123055    .000000
  8  H    1.120134   1.823320    .000000
  9  H    1.122519   1.820406   1.819855    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.965922     .337825    -.033885
    2          7          -1.177762    -.266197     .156280
    3          1          -1.241340   -1.007175    -.532491
    4          7           -.064892     .488228    -.195892
    5          1           -.093101    1.327170     .377507
    6          6           1.215985    -.189918     .039728
    7          1           1.401023    -.487423    1.106734
    8          1           2.017583     .524644    -.278931
    9          1           1.284421   -1.109752    -.600014
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.7305943      9.4906640      8.4259019
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.8988224227 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.80D-01 DiagD=T ESCF=    156.808393 Diff= 1.13D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.11D-01 DiagD=T ESCF=     20.740413 Diff=-1.36D+01 RMSDP= 2.02D-02.
 It=  3 PL= 3.09D-02 DiagD=T ESCF=      9.799866 Diff=-1.09D+00 RMSDP= 1.27D-02.
 It=  4 PL= 6.98D-03 DiagD=F ESCF=      7.048424 Diff=-2.75D-01 RMSDP= 2.19D-03.
 It=  5 PL= 4.14D-03 DiagD=F ESCF=      7.805298 Diff= 7.57D-02 RMSDP= 1.12D-03.
 3-point extrapolation.
 It=  6 PL= 2.08D-03 DiagD=F ESCF=      7.781059 Diff=-2.42D-03 RMSDP= 1.21D-03.
 It=  7 PL= 2.91D-02 DiagD=F ESCF=      6.533371 Diff=-1.25D-01 RMSDP= 7.20D-03.
 It=  8 PL= 1.44D-02 DiagD=F ESCF=      8.170676 Diff= 1.64D-01 RMSDP= 3.85D-03.
 It=  9 PL= 7.05D-03 DiagD=F ESCF=      7.886594 Diff=-2.84D-02 RMSDP= 4.31D-03.
 It= 10 PL= 9.38D-04 DiagD=F ESCF=      7.652813 Diff=-2.34D-02 RMSDP= 1.89D-04.
 It= 11 PL= 6.99D-04 DiagD=F ESCF=      7.771884 Diff= 1.19D-02 RMSDP= 1.08D-04.
 It= 12 PL= 4.42D-04 DiagD=F ESCF=      7.771687 Diff=-1.97D-05 RMSDP= 1.77D-04.
 It= 13 PL= 3.68D-05 DiagD=F ESCF=      7.771360 Diff=-3.26D-05 RMSDP= 7.26D-06.
 It= 14 PL= 2.15D-05 DiagD=F ESCF=      7.771564 Diff= 2.03D-05 RMSDP= 3.84D-06.
 It= 15 PL= 1.29D-05 DiagD=F ESCF=      7.771563 Diff=-2.67D-08 RMSDP= 5.09D-06.
 Energy=     .028560524438 NIter=  16.
 Dipole moment=   .058462   .087508  -.075224
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .005077934    -.001958671    -.003617473
    2          7           -.000042276     .005599516     .006963035
    3          1           -.001668738    -.003410063    -.001476549
    4          7           -.008159562    -.003023344    -.000801928
    5          1           -.003598110    -.000673310     .000321458
    6          6            .006306611     .002583642    -.000671730
    7          1            .001037109    -.000230680     .000202597
    8          1           -.000229949     .000524040     .000103932
    9          1            .001276982     .000588869    -.001023344
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .008159562 RMS      .003222832
 Internal  Forces:  Max      .008930265 RMS      .002822006

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   9 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9
     Eigenvalues ---     .00001    .00681    .03350    .06829    .07446
     Eigenvalues ---     .07774    .12453    .15780    .16061    .16351
     Eigenvalues ---     .17111    .21802    .25403    .33516    .33561
     Eigenvalues ---     .33780    .35396    .35594    .42229    .63662
     Eigenvalues ---    2.153511000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.55578036D-04.
 Quartic linear search produced a step of   .01585.
 Iteration  1 RMS(Cart)=   .01321650 RMS(Int)=   .00032763
 Iteration  2 RMS(Cart)=   .00025722 RMS(Int)=   .00013042
 Iteration  3 RMS(Cart)=   .00001039 RMS(Int)=   .00012993
 Iteration  4 RMS(Cart)=   .00000042 RMS(Int)=   .00012993
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91059    .00444    .00010    .00566    .00576   1.91635
    R2        1.91553    .00146    .00002   -.00241   -.00240   1.91313
    R3        2.62642    .00067    .00017   -.01411   -.01394   2.61248
    R4        1.92103   -.00118    .00014    .00425    .00439   1.92542
    R5        2.77477   -.00893    .00017   -.00017    .00000   2.77478
    R6        2.12227   -.00065    .00001    .00056    .00057   2.12283
    R7        2.11675    .00056   -.00001    .00190    .00189   2.11864
    R8        2.12125   -.00128    .00005    .00068    .00073   2.12198
    A1        1.83384   -.00031   -.00052    .01547    .01446   1.84830
    A2        1.82580    .00856   -.00145    .01763    .01600   1.84181
    A3        1.84922    .00390   -.00011    .02376    .02348   1.87270
    A4        1.85753    .00137   -.00076   -.00618   -.00693   1.85060
    A5        1.99011    .00085    .00011    .01333    .01346   2.00356
    A6        1.89108   -.00282    .00035   -.00262   -.00225   1.88883
    A7        2.00262   -.00096    .00007   -.00172   -.00166   2.00097
    A8        1.85875    .00062   -.00001    .00500    .00498   1.86373
    A9        1.89797    .00049   -.00008   -.00150   -.00158   1.89639
   A10        1.91791   -.00154    .00009    .00023    .00032   1.91822
   A11        1.89057    .00074    .00006   -.00086   -.00080   1.88977
   A12        1.89334    .00075   -.00015   -.00110   -.00125   1.89209
    D1        1.02737   -.00053    .00849   -.00585    .00242   1.02979
    D2        2.96000    .00410    .00720    .02764    .03507   2.99506
    D3        3.11118   -.00260    .00847   -.00543    .00280   3.11398
    D4       -1.23938    .00203    .00718    .02806    .03545  -1.20393
    D5       -1.03568    .00033    .00044    .00635    .00679  -1.02890
    D6        1.02905    .00066   -.00020    .00502    .00482   1.03387
    D7        3.14670   -.00013    .00051    .00576    .00627   3.15298
    D8       -1.07175    .00019   -.00014    .00443    .00430  -1.06745
    D9        1.09937   -.00057    .00065    .00415    .00479   1.10416
   D10       -3.11908   -.00025    .00000    .00282    .00282  -3.11626
         Item               Value     Threshold  Converged?
 Maximum Force             .008930      .000450     NO 
 RMS     Force             .002822      .000300     NO 
 Maximum Displacement      .040656      .001800     NO 
 RMS     Displacement      .013213      .001200     NO 
 Predicted change in Energy=-2.259795D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.914064    -.300905    -.513813
    2          7            .951503    -.612587    -.445218
    3          1            .954589   -1.378890     .216370
    4          7            .264502     .433999     .141213
    5          1            .393669    1.235472    -.474494
    6          6          -1.177150     .208956     .305653
    7          1          -1.732025     .008406    -.650286
    8          1          -1.597733    1.135242     .776875
    9          1          -1.352367    -.654166    1.002240
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014088    .000000
  3  H    1.617347   1.012387    .000000
  4  N    1.920989   1.382467   1.941246    .000000
  5  H    2.161852   1.930637   2.761669   1.018891    .000000
  6  C    3.238378   2.402063   2.659612   1.468348   2.032201
  7  H    3.661730   2.762066   3.145405   2.189456   2.460725
  8  H    4.007631   3.323706   3.626206   2.088953   2.354071
  9  H    3.618395   2.721154   2.542609   2.130665   2.966499
              6          7          8          9
  6  C     .000000
  7  H    1.123355    .000000
  8  H    1.121136   1.823344    .000000
  9  H    1.122903   1.820435   1.820158    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.975396     .337182    -.040111
    2          7          -1.179006    -.260197     .152956
    3          1          -1.244671   -1.029995    -.501281
    4          7           -.066254     .482177    -.196154
    5          1           -.097509    1.323145     .378245
    6          6           1.219258    -.187188     .039338
    7          1           1.403406    -.485731    1.106525
    8          1           2.020622     .530865    -.275560
    9          1           1.294821   -1.106199    -.601459
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.2283960      9.4568685      8.4090479
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9037149521 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.80D-01 DiagD=T ESCF=    137.110083 Diff= 9.37D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     15.536508 Diff=-1.22D+01 RMSDP= 1.51D-02.
 It=  3 PL= 2.78D-02 DiagD=T ESCF=      8.437295 Diff=-7.10D-01 RMSDP= 7.12D-03.
 It=  4 PL= 7.48D-03 DiagD=F ESCF=      7.429696 Diff=-1.01D-01 RMSDP= 1.16D-03.
 It=  5 PL= 4.02D-03 DiagD=F ESCF=      7.715329 Diff= 2.86D-02 RMSDP= 6.04D-04.
 It=  6 PL= 2.19D-03 DiagD=F ESCF=      7.708292 Diff=-7.04D-04 RMSDP= 6.98D-04.
 It=  7 PL= 1.51D-04 DiagD=F ESCF=      7.702167 Diff=-6.13D-04 RMSDP= 3.50D-05.
 It=  8 PL= 9.59D-05 DiagD=F ESCF=      7.705269 Diff= 3.10D-04 RMSDP= 1.85D-05.
 It=  9 PL= 5.83D-05 DiagD=F ESCF=      7.705263 Diff=-6.32D-07 RMSDP= 2.24D-05.
 It= 10 PL= 8.02D-06 DiagD=F ESCF=      7.705257 Diff=-5.97D-07 RMSDP= 1.15D-06.
 It= 11 PL= 4.66D-06 DiagD=F ESCF=      7.705260 Diff= 3.12D-07 RMSDP= 6.00D-07.
 Energy=     .028316859228 NIter=  12.
 Dipole moment=   .056736   .071791  -.074828
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .001795158    -.002024292    -.001178272
    2          7            .002813530    -.001096352    -.000626415
    3          1           -.001383531    -.001429940     .000130369
    4          7           -.008488993     .003934072     .002673283
    5          1           -.004011640    -.001175073     .001393569
    6          6            .006174859     .001134256    -.001329063
    7          1            .000974649    -.000218600     .000328907
    8          1            .000678912     .000113013    -.000225387
    9          1            .001447056     .000762915    -.001166992
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .008488993 RMS      .002604465
 Internal  Forces:  Max      .009649384 RMS      .002596439

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  10 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9 10
 Trust test= 1.08D+00 RLast= 6.48D-02 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00001    .00679    .03313    .06838    .07506
     Eigenvalues ---     .07824    .12496    .15764    .16091    .16473
     Eigenvalues ---     .17684    .22238    .26141    .33471    .33574
     Eigenvalues ---     .33755    .35093    .37857    .42183    .64523
     Eigenvalues ---    1.786101000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.51788932D-04.
 Quartic linear search produced a step of   .09653.
 Iteration  1 RMS(Cart)=   .18011326 RMS(Int)=   .03277329
 Iteration  2 RMS(Cart)=   .03221674 RMS(Int)=   .00974716
 Iteration  3 RMS(Cart)=   .01056276 RMS(Int)=   .00370298
 Iteration  4 RMS(Cart)=   .00381931 RMS(Int)=   .00130785
 Iteration  5 RMS(Cart)=   .00133957 RMS(Int)=   .00043199
 Iteration  6 RMS(Cart)=   .00046445 RMS(Int)=   .00017739
 Iteration  7 RMS(Cart)=   .00016609 RMS(Int)=   .00007627
 Iteration  8 RMS(Cart)=   .00005685 RMS(Int)=   .00006044
 Iteration  9 RMS(Cart)=   .00002089 RMS(Int)=   .00005688
 Iteration 10 RMS(Cart)=   .00000722 RMS(Int)=   .00005655
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91635    .00116    .00056    .00826    .00882   1.92517
    R2        1.91313    .00116   -.00023   -.00425   -.00448   1.90866
    R3        2.61248    .00576   -.00135   -.00285   -.00419   2.60829
    R4        1.92542   -.00228    .00042    .01377    .01419   1.93962
    R5        2.77478   -.00965    .00000    .01023    .01023   2.78500
    R6        2.12283   -.00072    .00005    .00132    .00137   2.12421
    R7        2.11864   -.00026    .00018    .00083    .00101   2.11965
    R8        2.12198   -.00154    .00007    .00320    .00327   2.12525
    A1        1.84830   -.00039    .00140   -.00642   -.00491   1.84338
    A2        1.84181    .00504    .00154   -.05601   -.05442   1.78738
    A3        1.87270   -.00016    .00227    .01775    .02005   1.89275
    A4        1.85060    .00292   -.00067   -.04295   -.04358   1.80702
    A5        2.00356   -.00294    .00130    .01888    .02024   2.02380
    A6        1.88883   -.00218   -.00022    .00957    .00953   1.89836
    A7        2.00097   -.00055   -.00016    .00265    .00248   2.00345
    A8        1.86373   -.00042    .00048    .00394    .00442   1.86815
    A9        1.89639    .00081   -.00015   -.00514   -.00530   1.89109
   A10        1.91822   -.00163    .00003    .00352    .00354   1.92176
   A11        1.88977    .00077   -.00008    .00227    .00218   1.89195
   A12        1.89209    .00113   -.00012   -.00811   -.00823   1.88386
    D1        1.02979    .00109    .00023    .45702    .45738   1.48717
    D2        2.99506    .00287    .00339    .43202    .43545   3.43052
    D3        3.11398   -.00134    .00027    .45039    .45061   3.56459
    D4       -1.20393    .00043    .00342    .42539    .42868   -.77525
    D5       -1.02890    .00020    .00066    .03463    .03526   -.99364
    D6        1.03387    .00054    .00046   -.00125   -.00077   1.03310
    D7        3.15298   -.00019    .00061    .03669    .03727   3.19024
    D8       -1.06745    .00015    .00042    .00080    .00124  -1.06621
    D9        1.10416   -.00043    .00046    .04223    .04268   1.14684
   D10       -3.11626   -.00009    .00027    .00635    .00665  -3.10961
         Item               Value     Threshold  Converged?
 Maximum Force             .009649      .000450     NO 
 RMS     Force             .002596      .000300     NO 
 Maximum Displacement      .601797      .001800     NO 
 RMS     Displacement      .180135      .001200     NO 
 Predicted change in Energy=-6.796788D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.954281    -.333986    -.197770
    2          7           1.003261    -.540394    -.499139
    3          1            .757613   -1.409861    -.047674
    4          7            .278558     .476782     .088436
    5          1            .356631    1.247389    -.585039
    6          6          -1.148856     .197676     .326253
    7          1          -1.732492    -.087727    -.591066
    8          1          -1.599237    1.131146     .755134
    9          1          -1.260860    -.622382    1.087675
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.018757    .000000
  3  H    1.616183   1.010018    .000000
  4  N    1.883429   1.380249   1.951266    .000000
  5  H    2.281054   1.903070   2.740533   1.026401    .000000
  6  C    3.191664   2.420254   2.521630   1.473760   2.049108
  7  H    3.715860   2.774473   2.871226   2.196524   2.479316
  8  H    3.960067   3.337701   3.557522   2.097330   2.373815
  9  H    3.474575   2.766034   2.446093   2.139263   2.985011
              6          7          8          9
  6  C     .000000
  7  H    1.124082    .000000
  8  H    1.121673   1.820896    .000000
  9  H    1.124634   1.823860   1.816575    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.919881     .219311    -.404155
    2          7          -1.198251    -.236745     .151839
    3          1          -1.094233   -1.160654    -.242760
    4          7           -.073654     .500357    -.159687
    5          1           -.117331    1.292185     .491926
    6          6           1.217697    -.187734     .016130
    7          1           1.403213    -.584509    1.051366
    8          1           2.021882     .555599    -.226548
    9          1           1.303501   -1.040811    -.711674
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9604929      9.4629345      8.3766299
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.8945435440 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.83D-01 DiagD=T ESCF=    150.444306 Diff= 1.07D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     19.180528 Diff=-1.31D+01 RMSDP= 1.88D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      9.437311 Diff=-9.74D-01 RMSDP= 1.08D-02.
 It=  4 PL= 5.53D-03 DiagD=F ESCF=      7.360379 Diff=-2.08D-01 RMSDP= 2.11D-03.
 It=  5 PL= 3.06D-03 DiagD=F ESCF=      7.843979 Diff= 4.84D-02 RMSDP= 1.11D-03.
 3-point extrapolation.
 It=  6 PL= 1.73D-03 DiagD=F ESCF=      7.820133 Diff=-2.38D-03 RMSDP= 1.25D-03.
 It=  7 PL= 1.88D-02 DiagD=F ESCF=      7.246692 Diff=-5.73D-02 RMSDP= 5.10D-03.
 It=  8 PL= 8.09D-03 DiagD=F ESCF=      8.015655 Diff= 7.69D-02 RMSDP= 2.75D-03.
 It=  9 PL= 4.62D-03 DiagD=F ESCF=      7.871141 Diff=-1.45D-02 RMSDP= 3.22D-03.
 It= 10 PL= 4.61D-04 DiagD=F ESCF=      7.743067 Diff=-1.28D-02 RMSDP= 1.25D-04.
 It= 11 PL= 3.60D-04 DiagD=F ESCF=      7.810529 Diff= 6.75D-03 RMSDP= 7.11D-05.
 It= 12 PL= 2.27D-04 DiagD=F ESCF=      7.810440 Diff=-8.92D-06 RMSDP= 1.00D-04.
 It= 13 PL= 2.46D-05 DiagD=F ESCF=      7.810330 Diff=-1.10D-05 RMSDP= 5.19D-06.
 It= 14 PL= 1.49D-05 DiagD=F ESCF=      7.810394 Diff= 6.42D-06 RMSDP= 2.88D-06.
 It= 15 PL= 9.24D-06 DiagD=F ESCF=      7.810394 Diff=-1.48D-08 RMSDP= 4.14D-06.
 Energy=     .028703225786 NIter=  16.
 Dipole moment=   .222003  -.164777  -.112321
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .003424466    -.005497506    -.004916934
    2          7            .006733203    -.000775584     .006711230
    3          1           -.000953046    -.003773997    -.000629276
    4          7           -.017926399     .007511524    -.003184669
    5          1           -.006325098    -.001934212     .006725139
    6          6            .009543583     .003325661    -.002304172
    7          1            .001804572    -.000182680     .000585184
    8          1            .001297010     .000058495    -.000603689
    9          1            .002401709     .001268300    -.002382812
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .017926399 RMS      .005360120
 Internal  Forces:  Max      .016179490 RMS      .005228210

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  11 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9 10
 Trust test=-5.68D+00 RLast= 8.92D-01 DXMaxT set to 5.00D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.66998.
 Iteration  1 RMS(Cart)=   .12204651 RMS(Int)=   .01496708
 Iteration  2 RMS(Cart)=   .01448615 RMS(Int)=   .00306704
 Iteration  3 RMS(Cart)=   .00338934 RMS(Int)=   .00080528
 Iteration  4 RMS(Cart)=   .00078826 RMS(Int)=   .00017802
 Iteration  5 RMS(Cart)=   .00019198 RMS(Int)=   .00004589
 Iteration  6 RMS(Cart)=   .00004364 RMS(Int)=   .00001748
 Iteration  7 RMS(Cart)=   .00001083 RMS(Int)=   .00001425
 Iteration  8 RMS(Cart)=   .00000246 RMS(Int)=   .00001405
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92517    .00063   -.00591    .00000   -.00591   1.91926
    R2        1.90866    .00320    .00300    .00000    .00300   1.91166
    R3        2.60829    .01174    .00281    .00000    .00281   2.61110
    R4        1.93962   -.00635   -.00951    .00000   -.00951   1.93011
    R5        2.78500   -.01618   -.00685    .00000   -.00685   2.77815
    R6        2.12421   -.00137   -.00092    .00000   -.00092   2.12329
    R7        2.11965   -.00070   -.00068    .00000   -.00068   2.11897
    R8        2.12525   -.00278   -.00219    .00000   -.00219   2.12306
    A1        1.84338   -.00226    .00329    .00000    .00326   1.84664
    A2        1.78738    .01449    .03646    .00000    .03645   1.82383
    A3        1.89275    .00235   -.01343    .00000   -.01344   1.87930
    A4        1.80702    .00639    .02920    .00000    .02919   1.83621
    A5        2.02380   -.00355   -.01356    .00000   -.01357   2.01023
    A6        1.89836   -.00472   -.00639    .00000   -.00643   1.89194
    A7        2.00345   -.00100   -.00166    .00000   -.00166   2.00179
    A8        1.86815   -.00079   -.00296    .00000   -.00296   1.86519
    A9        1.89109    .00141    .00355    .00000    .00355   1.89464
   A10        1.92176   -.00279   -.00237    .00000   -.00237   1.91939
   A11        1.89195    .00135   -.00146    .00000   -.00145   1.89049
   A12        1.88386    .00207    .00551    .00000    .00552   1.88937
    D1        1.48717   -.00060   -.30644    .00000   -.30647   1.18070
    D2        3.43052    .00418   -.29174    .00000   -.29175   3.13877
    D3        3.56459   -.00397   -.30190    .00000   -.30189   3.26270
    D4        -.77525    .00081   -.28721    .00000   -.28717  -1.06242
    D5        -.99364   -.00071   -.02362    .00000   -.02362  -1.01725
    D6        1.03310    .00189    .00051    .00000    .00051   1.03361
    D7        3.19024   -.00131   -.02497    .00000   -.02496   3.16528
    D8       -1.06621    .00128   -.00083    .00000   -.00084  -1.06704
    D9        1.14684   -.00184   -.02859    .00000   -.02859   1.11825
   D10       -3.10961    .00075   -.00445    .00000   -.00446  -3.11407
         Item               Value     Threshold  Converged?
 Maximum Force             .016179      .000450     NO 
 RMS     Force             .005228      .000300     NO 
 Maximum Displacement      .405634      .001800     NO 
 RMS     Displacement      .121274      .001200     NO 
 Predicted change in Energy=-3.558963D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.918262    -.330716    -.393340
    2          7            .945072    -.615889    -.448803
    3          1            .860168   -1.424466     .153143
    4          7            .246743     .420771     .140148
    5          1            .359203    1.213727    -.493705
    6          6          -1.190841     .178364     .329585
    7          1          -1.757051    -.048080    -.614128
    8          1          -1.619652    1.107096     .788845
    9          1          -1.345306    -.672477    1.046806
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.015628    .000000
  3  H    1.616941   1.011605    .000000
  4  N    1.908748   1.381735   1.944572    .000000
  5  H    2.196825   1.921653   2.762144   1.021369    .000000
  6  C    3.232384   2.408080   2.608991   1.470134   2.037748
  7  H    3.692771   2.766081   3.054992   2.191790   2.466818
  8  H    3.997713   3.328403   3.600338   2.091718   2.360546
  9  H    3.583531   2.736033   2.495643   2.133504   2.972589
              6          7          8          9
  6  C     .000000
  7  H    1.123595    .000000
  8  H    1.121313   1.822538    .000000
  9  H    1.123475   1.821567   1.818980    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.969111     .307798    -.164794
    2          7          -1.184883    -.253088     .154413
    3          1          -1.188124   -1.084491    -.421871
    4          7           -.068984     .487936    -.184472
    5          1           -.104447    1.314686     .414211
    6          6           1.219160    -.186739     .031844
    7          1           1.404878    -.515726    1.090023
    8          1           2.020651     .540475    -.261609
    9          1           1.298263   -1.086246    -.636606
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.1913475      9.4609463      8.3915721
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.8986925702 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.81D-01 DiagD=T ESCF=    142.542741 Diff= 9.92D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     17.158638 Diff=-1.25D+01 RMSDP= 1.70D-02.
 It=  3 PL= 2.79D-02 DiagD=T ESCF=      8.833164 Diff=-8.33D-01 RMSDP= 9.14D-03.
 It=  4 PL= 6.81D-03 DiagD=F ESCF=      7.293612 Diff=-1.54D-01 RMSDP= 1.62D-03.
 It=  5 PL= 3.69D-03 DiagD=F ESCF=      7.694173 Diff= 4.01D-02 RMSDP= 8.47D-04.
 3-point extrapolation.
 It=  6 PL= 2.04D-03 DiagD=F ESCF=      7.680295 Diff=-1.39D-03 RMSDP= 9.61D-04.
 It=  7 PL= 1.98D-02 DiagD=F ESCF=      7.398315 Diff=-2.82D-02 RMSDP= 3.65D-03.
 It=  8 PL= 8.84D-03 DiagD=F ESCF=      7.778416 Diff= 3.80D-02 RMSDP= 1.95D-03.
 It=  9 PL= 4.92D-03 DiagD=F ESCF=      7.705224 Diff=-7.32D-03 RMSDP= 2.30D-03.
 It= 10 PL= 2.35D-04 DiagD=F ESCF=      7.639609 Diff=-6.56D-03 RMSDP= 6.58D-05.
 It= 11 PL= 1.71D-04 DiagD=F ESCF=      7.674692 Diff= 3.51D-03 RMSDP= 3.56D-05.
 It= 12 PL= 1.01D-04 DiagD=F ESCF=      7.674669 Diff=-2.36D-06 RMSDP= 4.22D-05.
 It= 13 PL= 1.18D-05 DiagD=F ESCF=      7.674647 Diff=-2.13D-06 RMSDP= 1.97D-06.
 It= 14 PL= 7.14D-06 DiagD=F ESCF=      7.674659 Diff= 1.13D-06 RMSDP= 1.03D-06.
 It= 15 PL= 4.35D-06 DiagD=F ESCF=      7.674659 Diff=-2.00D-09 RMSDP= 1.30D-06.
 Energy=     .028204399648 NIter=  16.
 Dipole moment=   .108712  -.005685  -.097618
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .002049943    -.003036320    -.002113761
    2          7            .004121040    -.000962523     .000759355
    3          1           -.001287738    -.002074531     .000098913
    4          7           -.011485172     .005221438     .001506416
    5          1           -.004731197    -.001652986     .002938363
    6          6            .007414504     .001694725    -.001720374
    7          1            .001241342    -.000223945     .000426921
    8          1            .000914917     .000095773    -.000352745
    9          1            .001762361     .000938369    -.001543088
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .011485172 RMS      .003374512
 Internal  Forces:  Max      .011906189 RMS      .003363612

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  12 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9 11 10 12
     Eigenvalues ---     .00037    .00587    .01015    .03503    .06902
     Eigenvalues ---     .07694    .12118    .13570    .15910    .16097
     Eigenvalues ---     .16476    .18582    .24222    .33313    .33535
     Eigenvalues ---     .33745    .34875    .36586    .41970    .65137
     Eigenvalues ---    1.883371000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.90510921D-03.
 Quartic linear search produced a step of   .01621.
 Maximum step size (    .500) exceeded in Quadratic search.
    -- Step size scaled by    .687
 Iteration  1 RMS(Cart)=   .10286026 RMS(Int)=   .01750586
 Iteration  2 RMS(Cart)=   .01453552 RMS(Int)=   .00818966
 Iteration  3 RMS(Cart)=   .00457931 RMS(Int)=   .00647662
 Iteration  4 RMS(Cart)=   .00141047 RMS(Int)=   .00619972
 Iteration  5 RMS(Cart)=   .00044577 RMS(Int)=   .00623238
 Iteration  6 RMS(Cart)=   .00013081 RMS(Int)=   .00624333
 Iteration  7 RMS(Cart)=   .00004137 RMS(Int)=   .00623933
 Iteration  8 RMS(Cart)=   .00001215 RMS(Int)=   .00623802
 Iteration  9 RMS(Cart)=   .00000385 RMS(Int)=   .00623833
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91926    .00100    .00005    .03952    .03957   1.95882
    R2        1.91166    .00183   -.00002   -.02546   -.02548   1.88618
    R3        2.61110    .00756   -.00002   -.06489   -.06491   2.54619
    R4        1.93011   -.00363    .00008    .04096    .04103   1.97114
    R5        2.77815   -.01191    .00005   -.02988   -.02982   2.74833
    R6        2.12329   -.00094    .00001    .00291    .00291   2.12620
    R7        2.11897   -.00042    .00001    .00968    .00968   2.12866
    R8        2.12306   -.00194    .00002   -.00073   -.00072   2.12234
    A1        1.84664   -.00086   -.00003    .10363    .07994   1.92658
    A2        1.82383    .00752   -.00029    .11266    .10293   1.92676
    A3        1.87930    .00031    .00011    .15726    .14877   2.02807
    A4        1.83621    .00391   -.00023   -.02539   -.02433   1.81188
    A5        2.01023   -.00337    .00011    .08687    .08759   2.09781
    A6        1.89194   -.00286    .00005   -.04916   -.04847   1.84347
    A7        2.00179   -.00068    .00001   -.01019   -.01024   1.99155
    A8        1.86519   -.00059    .00002    .03166    .03171   1.89690
    A9        1.89464    .00102   -.00003   -.00675   -.00675   1.88789
   A10        1.91939   -.00199    .00002   -.01110   -.01115   1.90825
   A11        1.89049    .00095    .00001   -.00014   -.00026   1.89023
   A12        1.88937    .00144   -.00004   -.00298   -.00299   1.88638
    D1        1.18070    .00069    .00245    .06538    .05728   1.23798
    D2        3.13877    .00323    .00233    .29714    .30993   3.44869
    D3        3.26270   -.00210    .00241    .03656    .02851   3.29121
    D4       -1.06242    .00044    .00229    .26832    .28116   -.78127
    D5       -1.01725    .00001    .00019    .06344    .06393   -.95333
    D6        1.03361    .00087    .00000    .05055    .05013   1.08374
    D7        3.16528   -.00044    .00020    .05580    .05635   3.22163
    D8       -1.06704    .00042    .00001    .04290    .04255  -1.02449
    D9        1.11825   -.00077    .00023    .04731    .04795   1.16620
   D10       -3.11407    .00009    .00004    .03441    .03416  -3.07992
         Item               Value     Threshold  Converged?
 Maximum Force             .011906      .000450     NO 
 RMS     Force             .003364      .000300     NO 
 Maximum Displacement      .382944      .001800     NO 
 RMS     Displacement      .102391      .001200     NO 
 Predicted change in Energy=-2.803834D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           2.008981    -.308557    -.333753
    2          7           1.004019    -.553594    -.400647
    3          1            .848521   -1.479259    -.061216
    4          7            .246680     .416309     .148147
    5          1            .328941    1.207974    -.526036
    6          6          -1.180422     .210521     .338343
    7          1          -1.731257    -.082691    -.597895
    8          1          -1.633859    1.165098     .728262
    9          1          -1.341142    -.591509    1.107927
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.036565    .000000
  3  H    1.670774    .998123    .000000
  4  N    1.965543   1.347386   1.999806    .000000
  5  H    2.271425   1.890655   2.776193   1.043084    .000000
  6  C    3.300522   2.429354   2.670509   1.454353   2.005054
  7  H    3.756350   2.782515   2.982228   2.172053   2.432159
  8  H    4.070604   3.344659   3.711888   2.105623   2.329740
  9  H    3.658118   2.788730   2.636213   2.111410   2.949094
              6          7          8          9
  6  C     .000000
  7  H    1.125137    .000000
  8  H    1.126436   1.823501    .000000
  9  H    1.123095   1.822337   1.820851    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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           2.024422    -.312706    -.208580
    2          7           1.195694     .215952     .120355
    3          1           1.241108    1.162970    -.191644
    4          7            .064251    -.453794    -.174137
    5          1            .081326   -1.269446     .475821
    6          6          -1.231384     .176848     .022753
    7          1          -1.397971     .569348    1.063967
    8          1          -2.037573    -.577223    -.201513
    9          1          -1.342626    1.030868    -.698091
 ----------------------------------------------------------
 Rotational constants (GHZ):     44.6307118      9.2871977      8.3239115
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9862585335 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.08D+00 DiagD=T ESCF=    928.751437 Diff= 8.85D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.36D-01 DiagD=T ESCF=    244.167794 Diff=-6.85D+01 RMSDP= 1.05D-01.
 It=  3 PL= 3.20D-01 DiagD=T ESCF=     72.041453 Diff=-1.72D+01 RMSDP= 9.35D-02.
 It=  4 PL= 4.48D-02 DiagD=T ESCF=    -44.212120 Diff=-1.16D+01 RMSDP= 1.90D-02.
 It=  5 PL= 2.03D-02 DiagD=F ESCF=      9.719714 Diff= 5.39D+00 RMSDP= 3.18D-03.
 It=  6 PL= 1.02D-02 DiagD=F ESCF=      9.502250 Diff=-2.17D-02 RMSDP= 3.42D-03.
 It=  7 PL= 1.26D-03 DiagD=F ESCF=      9.346214 Diff=-1.56D-02 RMSDP= 2.82D-04.
 It=  8 PL= 9.61D-04 DiagD=F ESCF=      9.423490 Diff= 7.73D-03 RMSDP= 1.64D-04.
 It=  9 PL= 6.24D-04 DiagD=F ESCF=      9.422999 Diff=-4.91D-05 RMSDP= 2.57D-04.
 It= 10 PL= 1.20D-04 DiagD=F ESCF=      9.422299 Diff=-6.99D-05 RMSDP= 2.47D-05.
 It= 11 PL= 6.17D-05 DiagD=F ESCF=      9.422710 Diff= 4.10D-05 RMSDP= 1.15D-05.
 It= 12 PL= 4.16D-05 DiagD=F ESCF=      9.422708 Diff=-2.22D-07 RMSDP= 2.16D-05.
 It= 13 PL= 4.72D-06 DiagD=F ESCF=      9.422703 Diff=-4.55D-07 RMSDP= 1.45D-06.
 It= 14 PL= 2.00D-06 DiagD=F ESCF=      9.422706 Diff= 2.94D-07 RMSDP= 5.71D-07.
 Energy=     .034628480745 NIter=  15.
 Dipole moment=  -.087665   .136276  -.044908
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.021703913    -.003295100     .008668987
    2          7            .030579181    -.024559971    -.039585364
    3          1           -.003213056     .001473837     .011822248
    4          7           -.005409188     .047608368     .012108461
    5          1           -.002167769    -.008347347     .010576101
    6          6           -.002843281    -.011168709    -.002107713
    7          1           -.000499378    -.000237191     .000987722
    8          1            .005167567    -.001775851    -.001597633
    9          1            .000089837     .000301964    -.000872809
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .047608368 RMS      .015652583
 Internal  Forces:  Max      .029950031 RMS      .009998905

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  13 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9 11 10 13 12

 Trust test=-2.29D+01 RLast= 5.04D-01 DXMaxT set to 2.50D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.92759.
 Iteration  1 RMS(Cart)=   .09428441 RMS(Int)=   .01429077
 Iteration  2 RMS(Cart)=   .01207346 RMS(Int)=   .00274832
 Iteration  3 RMS(Cart)=   .00300485 RMS(Int)=   .00104506
 Iteration  4 RMS(Cart)=   .00087330 RMS(Int)=   .00050639
 Iteration  5 RMS(Cart)=   .00023293 RMS(Int)=   .00044525
 Iteration  6 RMS(Cart)=   .00006332 RMS(Int)=   .00043352
 Iteration  7 RMS(Cart)=   .00001775 RMS(Int)=   .00043190
 Iteration  8 RMS(Cart)=   .00000462 RMS(Int)=   .00043228
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.95882   -.02126   -.03670    .00000   -.03670   1.92212
    R2        1.88618    .00315    .02363    .00000    .02363   1.90981
    R3        2.54619    .02995    .06021    .00000    .06021   2.60640
    R4        1.97114   -.01334   -.03806    .00000   -.03806   1.93308
    R5        2.74833   -.00053    .02766    .00000    .02766   2.77599
    R6        2.12620   -.00052   -.00270    .00000   -.00270   2.12350
    R7        2.12866   -.00414   -.00898    .00000   -.00898   2.11968
    R8        2.12234   -.00083    .00067    .00000    .00066   2.12301
    A1        1.92658    .00446   -.07415    .00000   -.07259   1.85399
    A2        1.92676   -.00958   -.09547    .00000   -.09447   1.83229
    A3        2.02807   -.01641   -.13800    .00000   -.13707   1.89101
    A4        1.81188    .00859    .02257    .00000    .02248   1.83436
    A5        2.09781   -.02537   -.08124    .00000   -.08128   2.01653
    A6        1.84347    .00543    .04496    .00000    .04492   1.88838
    A7        1.99155    .00257    .00949    .00000    .00950   2.00105
    A8        1.89690   -.00632   -.02942    .00000   -.02942   1.86748
    A9        1.88789    .00180    .00626    .00000    .00626   1.89415
   A10        1.90825    .00064    .01034    .00000    .01034   1.91859
   A11        1.89023   -.00069    .00024    .00000    .00025   1.89048
   A12        1.88638    .00207    .00278    .00000    .00277   1.88915
    D1        1.23798    .00948   -.05313    .00000   -.05257   1.18542
    D2        3.44869   -.00647   -.28749    .00000   -.28805   3.16065
    D3        3.29121    .00850   -.02645    .00000   -.02589   3.26532
    D4        -.78127   -.00745   -.26080    .00000   -.26137  -1.04263
    D5        -.95333   -.00071   -.05930    .00000   -.05932  -1.01264
    D6        1.08374   -.00056   -.04650    .00000   -.04647   1.03727
    D7        3.22163   -.00014   -.05227    .00000   -.05229   3.16934
    D8       -1.02449    .00001   -.03947    .00000   -.03945  -1.06394
    D9        1.16620    .00063   -.04448    .00000   -.04451   1.12169
   D10       -3.07992    .00078   -.03168    .00000   -.03166  -3.11158
         Item               Value     Threshold  Converged?
 Maximum Force             .029950      .000450     NO 
 RMS     Force             .009999      .000300     NO 
 Maximum Displacement      .356762      .001800     NO 
 RMS     Displacement      .094945      .001200     NO 
 Predicted change in Energy=-3.614625D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.933552    -.321214    -.422487
    2          7            .957767    -.602736    -.478800
    3          1            .866173   -1.422391     .105273
    4          7            .254629     .428881     .107449
    5          1            .364588    1.221946    -.529234
    6          6          -1.182123     .188595     .297035
    7          1          -1.747132    -.042755    -.646340
    8          1          -1.613073    1.119152     .751480
    9          1          -1.336724    -.658981    1.018040
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.017144    .000000
  3  H    1.621856   1.010625    .000000
  4  N    1.913702   1.379248   1.949666    .000000
  5  H    2.203267   1.919341   2.765267   1.022942    .000000
  6  C    3.238062   2.409824   2.612961   1.468991   2.035399
  7  H    3.697984   2.767333   3.049210   2.190363   2.464254
  8  H    4.003923   3.329821   3.608834   2.092740   2.358377
  9  H    3.589416   2.740143   2.503736   2.131906   2.970926
              6          7          8          9
  6  C     .000000
  7  H    1.123706    .000000
  8  H    1.121684   1.822608    .000000
  9  H    1.123447   1.821629   1.819114    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.973887     .307557    -.168370
    2          7          -1.185850    -.249915     .152261
    3          1          -1.191248   -1.093163    -.404756
    4          7           -.068537     .485457    -.184137
    5          1           -.102502    1.312103     .417455
    6          6           1.220092    -.186066     .031337
    7          1           1.404295    -.518583    1.088795
    8          1           2.022116     .542811    -.257920
    9          1           1.301383   -1.083125    -.640087
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.4258811      9.4472355      8.3852547
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9017131433 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.08D+00 DiagD=T ESCF=    918.937574 Diff= 8.76D+01 RMSDP= 3.51D-01.
 It=  2 PL= 1.40D-01 DiagD=T ESCF=    237.402377 Diff=-6.82D+01 RMSDP= 1.04D-01.
 It=  3 PL= 3.08D-01 DiagD=T ESCF=     68.585072 Diff=-1.69D+01 RMSDP= 9.03D-02.
 It=  4 PL= 5.40D-02 DiagD=T ESCF=    -41.540017 Diff=-1.10D+01 RMSDP= 1.77D-02.
 It=  5 PL= 2.22D-02 DiagD=F ESCF=      7.734671 Diff= 4.93D+00 RMSDP= 3.02D-03.
 It=  6 PL= 1.13D-02 DiagD=F ESCF=      7.729769 Diff=-4.90D-04 RMSDP= 3.02D-03.
 It=  7 PL= 7.29D-04 DiagD=F ESCF=      7.599047 Diff=-1.31D-02 RMSDP= 1.70D-04.
 It=  8 PL= 6.80D-04 DiagD=F ESCF=      7.661266 Diff= 6.22D-03 RMSDP= 1.07D-04.
 It=  9 PL= 3.30D-04 DiagD=F ESCF=      7.661028 Diff=-2.38D-05 RMSDP= 1.18D-04.
 It= 10 PL= 6.30D-05 DiagD=F ESCF=      7.660849 Diff=-1.79D-05 RMSDP= 1.18D-05.
 It= 11 PL= 3.49D-05 DiagD=F ESCF=      7.660939 Diff= 9.02D-06 RMSDP= 5.33D-06.
 It= 12 PL= 2.21D-05 DiagD=F ESCF=      7.660939 Diff=-4.93D-08 RMSDP= 8.86D-06.
 Energy=     .028153976081 NIter=  13.
 Dipole moment=   .108032  -.015169  -.096157
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000171236    -.002995553    -.001031926
    2          7            .005448868    -.002901134    -.002739708
    3          1           -.001253952    -.001345670     .001128874
    4          7           -.010597853     .008149759     .002406526
    5          1           -.004508071    -.002273211     .003529247
    6          6            .006742914     .000740910    -.001806715
    7          1            .001120740    -.000227285     .000472383
    8          1            .001228047    -.000038402    -.000458917
    9          1            .001648071     .000890586    -.001499764
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .010597853 RMS      .003554328
 Internal  Forces:  Max      .011152483 RMS      .003324193

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  14 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  9 11 10 13 12
                                                       14
     Eigenvalues ---     .00163    .00650    .03431    .06683    .07001
     Eigenvalues ---     .07724    .10038    .15489    .16032    .16201
     Eigenvalues ---     .17457    .21507    .25916    .27606    .33554
     Eigenvalues ---     .33630    .33938    .36178    .42454    .56359
     Eigenvalues ---     .700551000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.40182038D-03.
 Quartic linear search produced a step of   .03273.
 Maximum step size (    .250) exceeded in Quadratic search.
    -- Step size scaled by    .836
 Iteration  1 RMS(Cart)=   .05276944 RMS(Int)=   .00209837
 Iteration  2 RMS(Cart)=   .00203895 RMS(Int)=   .00017261
 Iteration  3 RMS(Cart)=   .00017675 RMS(Int)=   .00005565
 Iteration  4 RMS(Cart)=   .00001545 RMS(Int)=   .00005326
 Iteration  5 RMS(Cart)=   .00000140 RMS(Int)=   .00005325
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92212   -.00072    .00009   -.00429   -.00420   1.91792
    R2        1.90981    .00186   -.00006   -.01094   -.01100   1.89881
    R3        2.60640    .00877   -.00015    .03529    .03513   2.64153
    R4        1.93308   -.00444    .00010    .01086    .01096   1.94404
    R5        2.77599   -.01115   -.00007   -.03091   -.03098   2.74501
    R6        2.12350   -.00091    .00001   -.00076   -.00075   2.12275
    R7        2.11968   -.00069    .00002   -.00446   -.00444   2.11523
    R8        2.12301   -.00186    .00000   -.00578   -.00578   2.11722
    A1        1.85399   -.00078    .00024    .01714    .01738   1.87137
    A2        1.83229    .00555    .00028   -.00410   -.00382   1.82846
    A3        1.89101   -.00170    .00038   -.00335   -.00296   1.88804
    A4        1.83436    .00426   -.00006    .02256    .02236   1.85671
    A5        2.01653   -.00504    .00021   -.00700   -.00683   2.00970
    A6        1.88838   -.00218   -.00012   -.03143   -.03148   1.85690
    A7        2.00105   -.00045   -.00002    .00292    .00290   2.00395
    A8        1.86748   -.00101    .00008   -.00463   -.00457   1.86291
    A9        1.89415    .00108   -.00002    .00378    .00377   1.89792
   A10        1.91859   -.00181   -.00003   -.01337   -.01341   1.90518
   A11        1.89048    .00084    .00000    .00614    .00614   1.89662
   A12        1.88915    .00150   -.00001    .00552    .00546   1.89461
    D1        1.18542    .00140    .00015    .11653    .11676   1.30218
    D2        3.16065    .00241    .00072    .13265    .13345   3.29410
    D3        3.26532   -.00125    .00009    .08899    .08899   3.35431
    D4       -1.04263   -.00024    .00065    .10512    .10568   -.93695
    D5       -1.01264   -.00001    .00015    .03590    .03598   -.97667
    D6        1.03727    .00073    .00012    .03791    .03810   1.07536
    D7        3.16934   -.00039    .00013    .03258    .03267   3.20201
    D8       -1.06394    .00036    .00010    .03460    .03479  -1.02915
    D9        1.12169   -.00064    .00011    .03575    .03577   1.15746
   D10       -3.11158    .00011    .00008    .03776    .03789  -3.07369
         Item               Value     Threshold  Converged?
 Maximum Force             .011152      .000450     NO 
 RMS     Force             .003324      .000300     NO 
 Maximum Displacement      .130933      .001800     NO 
 RMS     Displacement      .052755      .001200     NO 
 Predicted change in Energy=-4.459291D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.949654    -.337925    -.337455
    2          7            .974608    -.587020    -.468985
    3          1            .808630   -1.427058     .056775
    4          7            .257451     .451920     .131218
    5          1            .324504    1.256728    -.506040
    6          6          -1.159809     .195240     .319719
    7          1          -1.718602    -.075182    -.616467
    8          1          -1.602979    1.130742     .745565
    9          1          -1.287830    -.631294    1.065185
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014921    .000000
  3  H    1.625904   1.004806    .000000
  4  N    1.925372   1.397839   1.959566    .000000
  5  H    2.283079   1.955355   2.784572   1.028742    .000000
  6  C    3.222562   2.406184   2.564321   1.452599   2.002953
  7  H    3.688222   2.745379   2.944100   2.177534   2.441405
  8  H    3.993885   3.327130   3.582266   2.073505   2.301647
  9  H    3.540447   2.733910   2.458714   2.105597   2.938196
              6          7          8          9
  6  C     .000000
  7  H    1.123309    .000000
  8  H    1.119334   1.822842    .000000
  9  H    1.120386   1.822849   1.818309    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.966973     .293023    -.237246
    2          7          -1.195293    -.240548     .149893
    3          1          -1.158141   -1.113152    -.346915
    4          7           -.053310     .496314    -.177008
    5          1           -.042729    1.309706     .452746
    6          6           1.207313    -.196121     .026481
    7          1           1.369044    -.584730    1.067946
    8          1           2.019485     .535430    -.214600
    9          1           1.275656   -1.053909    -.691011
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9938975      9.5182270      8.4165038
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9305007925 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.83D-01 DiagD=T ESCF=    137.510669 Diff= 9.41D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     15.529166 Diff=-1.22D+01 RMSDP= 1.52D-02.
 It=  3 PL= 2.77D-02 DiagD=T ESCF=      8.370518 Diff=-7.16D-01 RMSDP= 7.10D-03.
 It=  4 PL= 7.49D-03 DiagD=F ESCF=      7.361554 Diff=-1.01D-01 RMSDP= 1.19D-03.
 It=  5 PL= 4.06D-03 DiagD=F ESCF=      7.636962 Diff= 2.75D-02 RMSDP= 6.21D-04.
 It=  6 PL= 2.23D-03 DiagD=F ESCF=      7.629505 Diff=-7.46D-04 RMSDP= 7.14D-04.
 It=  7 PL= 1.52D-04 DiagD=F ESCF=      7.623074 Diff=-6.43D-04 RMSDP= 3.60D-05.
 It=  8 PL= 9.62D-05 DiagD=F ESCF=      7.626323 Diff= 3.25D-04 RMSDP= 1.91D-05.
 It=  9 PL= 5.58D-05 DiagD=F ESCF=      7.626316 Diff=-6.75D-07 RMSDP= 2.31D-05.
 It= 10 PL= 6.10D-06 DiagD=F ESCF=      7.626310 Diff=-6.38D-07 RMSDP= 1.05D-06.
 It= 11 PL= 3.45D-06 DiagD=F ESCF=      7.626313 Diff= 3.36D-07 RMSDP= 5.15D-07.
 Energy=     .028026729108 NIter=  12.
 Dipole moment=   .138176  -.069025  -.101004
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000055761    -.002824351    -.000183826
    2          7           -.004280296     .017102585     .000850855
    3          1           -.000506003    -.003836278     .003290228
    4          7            .008130647     .000127546    -.010185316
    5          1            .001926131    -.008221451     .004224538
    6          6           -.002955463    -.001961191     .000993424
    7          1           -.000101230    -.000427177     .000277197
    8          1           -.001216450     .001112554     .000528532
    9          1           -.001053096    -.001072237     .000204367
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .017102585 RMS      .004805491
 Internal  Forces:  Max      .011887085 RMS      .003310330

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  15 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 10 13 12 14
                                                       15
 Trust test= 2.85D-01 RLast= 2.51D-01 DXMaxT set to 2.50D-01
     Eigenvalues ---     .00166    .00668    .03555    .06436    .06983
     Eigenvalues ---     .07786    .12607    .15828    .16038    .16161
     Eigenvalues ---     .16811    .19558    .27124    .33550    .33621
     Eigenvalues ---     .33774    .36139    .40380    .45022    .53136
     Eigenvalues ---     .700011000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.25519324D-04.
 Quartic linear search produced a step of  -.44007.
 Iteration  1 RMS(Cart)=   .01433984 RMS(Int)=   .00020703
 Iteration  2 RMS(Cart)=   .00019279 RMS(Int)=   .00001468
 Iteration  3 RMS(Cart)=   .00000487 RMS(Int)=   .00001384
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91792   -.00066    .00185   -.00302   -.00117   1.91675
    R2        1.89881    .00501    .00484    .00528    .01012   1.90893
    R3        2.64153   -.01189   -.01546   -.00409   -.01955   2.62199
    R4        1.94404   -.00892   -.00482   -.01114   -.01596   1.92808
    R5        2.74501    .00587    .01363   -.00140    .01223   2.75724
    R6        2.12275   -.00008    .00033   -.00074   -.00041   2.12234
    R7        2.11523    .00161    .00195    .00087    .00283   2.11806
    R8        2.11722    .00105    .00255   -.00034    .00221   2.11943
    A1        1.87137   -.00156   -.00765   -.00192   -.00958   1.86179
    A2        1.82846    .00406    .00168    .01635    .01803   1.84649
    A3        1.88804   -.00136    .00130   -.00079    .00051   1.88855
    A4        1.85671   -.00222   -.00984    .00035   -.00945   1.84726
    A5        2.00970   -.00096    .00301   -.00197    .00104   2.01075
    A6        1.85690    .00282    .01385    .00349    .01732   1.87423
    A7        2.00395   -.00017   -.00128   -.00037   -.00165   2.00231
    A8        1.86291    .00087    .00201    .00166    .00367   1.86658
    A9        1.89792   -.00039   -.00166    .00002   -.00163   1.89628
   A10        1.90518    .00120    .00590    .00008    .00598   1.91116
   A11        1.89662   -.00103   -.00270   -.00308   -.00578   1.89084
   A12        1.89461   -.00049   -.00240    .00195   -.00045   1.89416
    D1        1.30218   -.00025   -.05138    .07481    .02339   1.32557
    D2        3.29410   -.00068   -.05873    .08009    .02135   3.31545
    D3        3.35431    .00119   -.03916    .07826    .03911   3.39342
    D4        -.93695    .00076   -.04651    .08354    .03707   -.89989
    D5        -.97667    .00088   -.01583    .01192   -.00389   -.98056
    D6        1.07536   -.00052   -.01677    .01361   -.00317   1.07219
    D7        3.20201    .00086   -.01438    .01094   -.00342   3.19859
    D8       -1.02915   -.00054   -.01531    .01262   -.00270  -1.03185
    D9        1.15746    .00034   -.01574    .00770   -.00802   1.14944
   D10       -3.07369   -.00106   -.01667    .00939   -.00731  -3.08100
         Item               Value     Threshold  Converged?
 Maximum Force             .011887      .000450     NO 
 RMS     Force             .003310      .000300     NO 
 Maximum Displacement      .031371      .001800     NO 
 RMS     Displacement      .014316      .001200     NO 
 Predicted change in Energy=-3.649711D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.950019    -.353586    -.320250
    2          7            .971688    -.576444    -.468611
    3          1            .786686   -1.425862     .045871
    4          7            .255587     .453833     .123734
    5          1            .330579    1.247276    -.513314
    6          6          -1.165068     .188190     .323877
    7          1          -1.727000    -.088892    -.608214
    8          1          -1.615297    1.122211     .749505
    9          1          -1.289660    -.639643    1.070240
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014302    .000000
  3  H    1.623935   1.010162    .000000
  4  N    1.928768   1.387496   1.954836    .000000
  5  H    2.285305   1.933643   2.768824   1.020297    .000000
  6  C    3.226793   2.403837   2.547900   1.459070   2.014824
  7  H    3.697763   2.745927   2.921289   2.181960   2.455195
  8  H    4.004227   3.325918   3.571736   2.082913   2.323099
  9  H    3.537062   2.736010   2.445135   2.116448   2.948437
              6          7          8          9
  6  C     .000000
  7  H    1.123092    .000000
  8  H    1.120830   1.822813    .000000
  9  H    1.121556   1.819836   1.820175    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.972729     .261392    -.259357
    2          7          -1.190849    -.239239     .149103
    3          1          -1.134486   -1.127774    -.328136
    4          7           -.060512     .498216    -.172835
    5          1           -.068087    1.305927     .450503
    6          6           1.209305    -.192824     .024437
    7          1           1.375101    -.583068    1.064416
    8          1           2.021499     .540952    -.216753
    9          1           1.282402   -1.053321    -.691167
 ----------------------------------------------------------
 Rotational constants (GHZ):     41.0779801      9.5356453      8.4252290
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        50.9767158707 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.81D-01 DiagD=T ESCF=    137.396433 Diff= 9.40D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     15.289320 Diff=-1.22D+01 RMSDP= 1.51D-02.
 It=  3 PL= 2.77D-02 DiagD=T ESCF=      8.223618 Diff=-7.07D-01 RMSDP= 6.96D-03.
 It=  4 PL= 7.11D-03 DiagD=F ESCF=      7.248323 Diff=-9.75D-02 RMSDP= 1.14D-03.
 It=  5 PL= 3.79D-03 DiagD=F ESCF=      7.520308 Diff= 2.72D-02 RMSDP= 5.96D-04.
 It=  6 PL= 2.06D-03 DiagD=F ESCF=      7.513466 Diff=-6.84D-04 RMSDP= 6.93D-04.
 It=  7 PL= 1.80D-04 DiagD=F ESCF=      7.507455 Diff=-6.01D-04 RMSDP= 3.82D-05.
 It=  8 PL= 1.17D-04 DiagD=F ESCF=      7.510489 Diff= 3.03D-04 RMSDP= 2.08D-05.
 It=  9 PL= 7.30D-05 DiagD=F ESCF=      7.510481 Diff=-7.80D-07 RMSDP= 2.69D-05.
 It= 10 PL= 1.06D-05 DiagD=F ESCF=      7.510473 Diff=-8.31D-07 RMSDP= 1.61D-06.
 It= 11 PL= 6.37D-06 DiagD=F ESCF=      7.510477 Diff= 4.44D-07 RMSDP= 9.22D-07.
 Energy=     .027601032785 NIter=  12.
 Dipole moment=   .149305  -.088748  -.103952
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000088533    -.000805079     .000355049
    2          7           -.000780601     .002915074    -.001013891
    3          1           -.000010942    -.001401117     .000944232
    4          7            .000432370     .001872549    -.001545032
    5          1           -.000434287    -.002388279     .001473214
    6          6            .000410628    -.000122801    -.000074425
    7          1            .000154209    -.000194437    -.000021401
    8          1            .000011792     .000259771     .000057292
    9          1            .000128298    -.000135681    -.000175037
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .002915074 RMS      .001023843
 Internal  Forces:  Max      .002809028 RMS      .000705520

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  16 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 12 14 15
                                                       16
 Trust test= 1.17D+00 RLast= 7.66D-02 DXMaxT set to 2.50D-01
     Eigenvalues ---     .00162    .00669    .03613    .06556    .06998
     Eigenvalues ---     .07731    .12658    .15829    .16057    .16193
     Eigenvalues ---     .17063    .20596    .26827    .33481    .33600
     Eigenvalues ---     .33632    .34696    .37244    .40974    .54037
     Eigenvalues ---     .684911000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.62404395D-05.
 Quartic linear search produced a step of   .18140.
 Iteration  1 RMS(Cart)=   .03703134 RMS(Int)=   .00135318
 Iteration  2 RMS(Cart)=   .00130632 RMS(Int)=   .00008476
 Iteration  3 RMS(Cart)=   .00009121 RMS(Int)=   .00000696
 Iteration  4 RMS(Cart)=   .00000642 RMS(Int)=   .00000212
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91675   -.00004   -.00021    .00013   -.00009   1.91667
    R2        1.90893    .00166    .00184    .00278    .00462   1.91355
    R3        2.62199   -.00101   -.00355    .00151   -.00204   2.61995
    R4        1.92808   -.00281   -.00289   -.00401   -.00691   1.92117
    R5        2.75724   -.00068    .00222   -.00276   -.00054   2.75670
    R6        2.12234   -.00001   -.00007    .00015    .00008   2.12241
    R7        2.11806    .00023    .00051    .00013    .00064   2.11871
    R8        2.11943   -.00003    .00040   -.00033    .00007   2.11951
    A1        1.86179   -.00063   -.00174   -.00466   -.00640   1.85539
    A2        1.84649    .00074    .00327   -.00320    .00006   1.84655
    A3        1.88855   -.00002    .00009    .00615    .00624   1.89479
    A4        1.84726    .00016   -.00171   -.00179   -.00351   1.84375
    A5        2.01075   -.00103    .00019    .00041    .00060   2.01135
    A6        1.87423    .00020    .00314   -.00185    .00130   1.87552
    A7        2.00231   -.00017   -.00030   -.00049   -.00079   2.00152
    A8        1.86658   -.00005    .00067    .00070    .00136   1.86794
    A9        1.89628    .00020   -.00030    .00107    .00078   1.89706
   A10        1.91116   -.00016    .00108   -.00204   -.00096   1.91020
   A11        1.89084   -.00001   -.00105   -.00045   -.00150   1.88935
   A12        1.89416    .00022   -.00008    .00138    .00129   1.89545
    D1        1.32557    .00051    .00424    .08894    .09319   1.41876
    D2        3.31545    .00013    .00387    .08484    .08872   3.40417
    D3        3.39342    .00026    .00709    .08564    .09273   3.48615
    D4        -.89989   -.00011    .00672    .08154    .08826   -.81163
    D5        -.98056    .00027   -.00071    .01297    .01226   -.96829
    D6        1.07219   -.00001   -.00058    .00968    .00911   1.08130
    D7        3.19859    .00016   -.00062    .01142    .01080   3.20939
    D8       -1.03185   -.00012   -.00049    .00813    .00764  -1.02421
    D9        1.14944    .00001   -.00146    .01048    .00902   1.15846
   D10       -3.08100   -.00027   -.00133    .00719    .00586  -3.07514
         Item               Value     Threshold  Converged?
 Maximum Force             .002809      .000450     NO 
 RMS     Force             .000706      .000300     NO 
 Maximum Displacement      .113277      .001800     NO 
 RMS     Displacement      .037078      .001200     NO 
 Predicted change in Energy=-5.187767D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.952108    -.376039    -.258497
    2          7            .979039    -.563558    -.474571
    3          1            .746612   -1.432058    -.008677
    4          7            .256732     .461538     .116705
    5          1            .319044    1.246802    -.525975
    6          6          -1.159004     .182092     .330355
    7          1          -1.722217    -.118909    -.593557
    8          1          -1.619520    1.117218     .743258
    9          1          -1.267667    -.635823    1.090080
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014256    .000000
  3  H    1.621976   1.012607    .000000
  4  N    1.927852   1.386419   1.959952    .000000
  5  H    2.317770   1.927600   2.761649   1.016641    .000000
  6  C    3.215163   2.403149   2.520277   1.458782   2.012842
  7  H    3.698520   2.740193   2.856845   2.181200   2.456925
  8  H    3.998732   3.325752   3.558482   2.083940   2.320727
  9  H    3.500442   2.738803   2.428698   2.115527   2.945091
              6          7          8          9
  6  C     .000000
  7  H    1.123132    .000000
  8  H    1.121171   1.823631    .000000
  9  H    1.121595   1.818915   1.821329    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.961803     .227592    -.326357
    2          7          -1.192614    -.233148     .147756
    3          1          -1.106838   -1.149760    -.273953
    4          7           -.060750     .504069    -.164577
    5          1           -.066677    1.297730     .470739
    6          6           1.206780    -.194238     .019216
    7          1           1.367123    -.611652    1.049498
    8          1           2.022514     .542756    -.200876
    9          1           1.278551   -1.037682    -.716600
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9536664      9.5654491      8.4387482
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0101448553 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.79D-01 DiagD=T ESCF=    137.809760 Diff= 9.44D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.10D-01 DiagD=T ESCF=     15.350481 Diff=-1.22D+01 RMSDP= 1.52D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      8.224177 Diff=-7.13D-01 RMSDP= 7.03D-03.
 It=  4 PL= 6.83D-03 DiagD=F ESCF=      7.232271 Diff=-9.92D-02 RMSDP= 1.18D-03.
 It=  5 PL= 3.66D-03 DiagD=F ESCF=      7.502915 Diff= 2.71D-02 RMSDP= 6.21D-04.
 It=  6 PL= 1.99D-03 DiagD=F ESCF=      7.495502 Diff=-7.41D-04 RMSDP= 7.21D-04.
 It=  7 PL= 1.75D-04 DiagD=F ESCF=      7.488990 Diff=-6.51D-04 RMSDP= 4.05D-05.
 It=  8 PL= 1.14D-04 DiagD=F ESCF=      7.492261 Diff= 3.27D-04 RMSDP= 2.22D-05.
 It=  9 PL= 7.13D-05 DiagD=F ESCF=      7.492252 Diff=-8.88D-07 RMSDP= 2.88D-05.
 It= 10 PL= 1.03D-05 DiagD=F ESCF=      7.492243 Diff=-9.53D-07 RMSDP= 1.58D-06.
 It= 11 PL= 6.14D-06 DiagD=F ESCF=      7.492248 Diff= 5.13D-07 RMSDP= 8.99D-07.
 Energy=     .027534038930 NIter=  12.
 Dipole moment=   .181369  -.138523  -.107324
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000247786    -.000221808     .000072484
    2          7            .000149389    -.000033556    -.000086899
    3          1            .000012893     .000067251    -.000028927
    4          7           -.000316400     .000023278    -.000065611
    5          1           -.000144307     .000048326     .000026670
    6          6           -.000059959     .000205353     .000177901
    7          1            .000000262    -.000027731    -.000073083
    8          1            .000062002    -.000036634    -.000023480
    9          1            .000048334    -.000024480     .000000946
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000316400 RMS      .000117599
 Internal  Forces:  Max      .000371239 RMS      .000125580

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  17 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 12 14 15
                                                       16 17
 Trust test= 1.29D+00 RLast= 1.83D-01 DXMaxT set to 3.54D-01
     Eigenvalues ---     .00120    .00669    .03653    .06480    .07003
     Eigenvalues ---     .07730    .12655    .15880    .16080    .16274
     Eigenvalues ---     .17176    .20589    .27735    .33527    .33631
     Eigenvalues ---     .33961    .36723    .38652    .41567    .53578
     Eigenvalues ---     .704381000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.24419327D-05.
 Quartic linear search produced a step of   .32091.
 Iteration  1 RMS(Cart)=   .02556832 RMS(Int)=   .00065925
 Iteration  2 RMS(Cart)=   .00064710 RMS(Int)=   .00002919
 Iteration  3 RMS(Cart)=   .00003188 RMS(Int)=   .00000205
 Iteration  4 RMS(Cart)=   .00000157 RMS(Int)=   .00000128
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91667    .00021   -.00003    .00077    .00074   1.91741
    R2        1.91355   -.00007    .00148   -.00165   -.00017   1.91338
    R3        2.61995    .00037   -.00065    .00031   -.00034   2.61961
    R4        1.92117    .00001   -.00222    .00217   -.00004   1.92113
    R5        2.75670   -.00006   -.00017   -.00029   -.00047   2.75623
    R6        2.12241    .00007    .00002    .00028    .00031   2.12272
    R7        2.11871   -.00006    .00021   -.00035   -.00014   2.11856
    R8        2.11951    .00001    .00002    .00018    .00020   2.11971
    A1        1.85539   -.00014   -.00205    .00053   -.00152   1.85387
    A2        1.84655    .00035    .00002    .00078    .00080   1.84735
    A3        1.89479   -.00007    .00200    .00139    .00340   1.89819
    A4        1.84375    .00004   -.00113    .00041   -.00072   1.84302
    A5        2.01135    .00024    .00019    .00372    .00391   2.01526
    A6        1.87552   -.00013    .00042    .00047    .00088   1.87641
    A7        2.00152   -.00003   -.00025    .00013   -.00012   2.00140
    A8        1.86794   -.00003    .00044   -.00014    .00030   1.86823
    A9        1.89706    .00005    .00025   -.00021    .00004   1.89710
   A10        1.91020   -.00006   -.00031   -.00014   -.00044   1.90975
   A11        1.88935    .00004   -.00048    .00052    .00003   1.88938
   A12        1.89545    .00005    .00041   -.00019    .00022   1.89567
    D1        1.41876    .00009    .02990    .03163    .06154   1.48030
    D2        3.40417    .00006    .02847    .03327    .06174   3.46591
    D3        3.48615    .00009    .02976    .03463    .06439   3.55054
    D4        -.81163    .00006    .02832    .03627    .06459   -.74703
    D5        -.96829   -.00004    .00394    .00031    .00424   -.96405
    D6        1.08130    .00006    .00292    .00338    .00630   1.08760
    D7        3.20939   -.00005    .00347    .00059    .00405   3.21344
    D8       -1.02421    .00005    .00245    .00366    .00611  -1.01810
    D9        1.15846   -.00006    .00289    .00097    .00386   1.16232
   D10       -3.07514    .00004    .00188    .00404    .00592  -3.06922
         Item               Value     Threshold  Converged?
 Maximum Force             .000371      .000450     YES
 RMS     Force             .000126      .000300     YES
 Maximum Displacement      .080302      .001800     NO 
 RMS     Displacement      .025578      .001200     NO 
 Predicted change in Energy=-1.047955D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.949960    -.395794    -.213068
    2          7            .983599    -.559597    -.475418
    3          1            .719046   -1.437746    -.046397
    4          7            .253458     .461607     .112539
    5          1            .307540    1.243863    -.534503
    6          6          -1.158828     .174193     .336511
    7          1          -1.724386    -.141405    -.581276
    8          1          -1.624430    1.110220     .741386
    9          1          -1.257086    -.636249    1.105759
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014649    .000000
  3  H    1.621294   1.012518    .000000
  4  N    1.928542   1.386239   1.962032    .000000
  5  H    2.342933   1.926919   2.756558   1.016618    .000000
  6  C    3.208034   2.405758   2.504271   1.458534   2.013230
  7  H    3.701501   2.742130   2.817260   2.181025   2.459651
  8  H    3.994411   3.327269   3.550297   2.083893   2.319108
  9  H    3.475955   2.743477   2.423830   2.115068   2.945052
              6          7          8          9
  6  C     .000000
  7  H    1.123295    .000000
  8  H    1.121096   1.823730    .000000
  9  H    1.121701   1.819156   1.821500    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.953159     .203885    -.372509
    2          7          -1.195785    -.228398     .146169
    3          1          -1.090716   -1.161774    -.231936
    4          7           -.060546     .506443    -.158624
    5          1           -.064522    1.294579     .483511
    6          6           1.206200    -.195204     .015638
    7          1           1.365642    -.627605    1.040040
    8          1           2.022717     .544000    -.193486
    9          1           1.277148   -1.028169    -.732259
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9363708      9.5645174      8.4357920
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0120469531 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.79D-01 DiagD=T ESCF=    137.609334 Diff= 9.42D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     15.276066 Diff=-1.22D+01 RMSDP= 1.51D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      8.204812 Diff=-7.07D-01 RMSDP= 6.94D-03.
 It=  4 PL= 6.79D-03 DiagD=F ESCF=      7.232512 Diff=-9.72D-02 RMSDP= 1.16D-03.
 It=  5 PL= 3.63D-03 DiagD=F ESCF=      7.499322 Diff= 2.67D-02 RMSDP= 6.09D-04.
 It=  6 PL= 1.98D-03 DiagD=F ESCF=      7.492190 Diff=-7.13D-04 RMSDP= 7.09D-04.
 It=  7 PL= 1.71D-04 DiagD=F ESCF=      7.485902 Diff=-6.29D-04 RMSDP= 4.04D-05.
 It=  8 PL= 1.12D-04 DiagD=F ESCF=      7.489058 Diff= 3.16D-04 RMSDP= 2.22D-05.
 It=  9 PL= 7.00D-05 DiagD=F ESCF=      7.489049 Diff=-8.84D-07 RMSDP= 2.87D-05.
 It= 10 PL= 1.02D-05 DiagD=F ESCF=      7.489040 Diff=-9.47D-07 RMSDP= 1.57D-06.
 It= 11 PL= 6.07D-06 DiagD=F ESCF=      7.489045 Diff= 5.08D-07 RMSDP= 8.91D-07.
 Energy=     .027522268004 NIter=  12.
 Dipole moment=   .204454  -.171864  -.107744
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000090809     .000061413     .000019248
    2          7            .000072010    -.000145455     .000096839
    3          1            .000049202    -.000030037    -.000098318
    4          7           -.000059428     .000020028    -.000045517
    5          1           -.000069023    -.000027124     .000021274
    6          6            .000048526     .000118042     .000053015
    7          1            .000009302     .000014572    -.000015664
    8          1            .000013074    -.000032063    -.000006677
    9          1            .000027147     .000020624    -.000024200
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000145455 RMS      .000059532
 Internal  Forces:  Max      .000204459 RMS      .000070604

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  18 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 15 16 17
                                                       18
 Trust test= 1.12D+00 RLast= 1.27D-01 DXMaxT set to 3.81D-01
     Eigenvalues ---     .00083    .00668    .03658    .06389    .06983
     Eigenvalues ---     .07722    .12656    .15867    .16087    .16356
     Eigenvalues ---     .17304    .21628    .27922    .33499    .33630
     Eigenvalues ---     .33940    .36659    .38297    .41076    .53447
     Eigenvalues ---     .707351000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.52807268D-06.
 Quartic linear search produced a step of   .32574.
 Iteration  1 RMS(Cart)=   .01106594 RMS(Int)=   .00012449
 Iteration  2 RMS(Cart)=   .00012402 RMS(Int)=   .00000246
 Iteration  3 RMS(Cart)=   .00000265 RMS(Int)=   .00000057
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91741   -.00007    .00024   -.00044   -.00020   1.91721
    R2        1.91338   -.00003   -.00005   -.00006   -.00011   1.91327
    R3        2.61961    .00009   -.00011   -.00020   -.00031   2.61930
    R4        1.92113   -.00004   -.00001   -.00021   -.00022   1.92091
    R5        2.75623   -.00012   -.00015   -.00038   -.00053   2.75570
    R6        2.12272    .00000    .00010   -.00005    .00005   2.12277
    R7        2.11856   -.00003   -.00005   -.00004   -.00009   2.11848
    R8        2.11971   -.00003    .00007   -.00013   -.00007   2.11964
    A1        1.85387    .00001   -.00050    .00071    .00022   1.85408
    A2        1.84735   -.00016    .00026   -.00142   -.00116   1.84619
    A3        1.89819    .00020    .00111    .00225    .00335   1.90154
    A4        1.84302   -.00001   -.00024   -.00015   -.00039   1.84264
    A5        2.01526    .00019    .00127    .00094    .00221   2.01746
    A6        1.87641   -.00010    .00029   -.00039   -.00011   1.87630
    A7        2.00140   -.00002   -.00004   -.00009   -.00013   2.00126
    A8        1.86823    .00001    .00010    .00025    .00035   1.86858
    A9        1.89710    .00000    .00001   -.00011   -.00009   1.89701
   A10        1.90975   -.00003   -.00014   -.00008   -.00023   1.90953
   A11        1.88938    .00003    .00001    .00006    .00007   1.88945
   A12        1.89567    .00001    .00007   -.00003    .00004   1.89572
    D1        1.48030    .00001    .02004    .00646    .02651   1.50681
    D2        3.46591    .00004    .02011    .00761    .02772   3.49363
    D3        3.55054   -.00001    .02097    .00641    .02738   3.57793
    D4        -.74703    .00002    .02104    .00756    .02860   -.71843
    D5        -.96405   -.00002    .00138   -.00098    .00040   -.96365
    D6        1.08760    .00001    .00205   -.00088    .00117   1.08877
    D7        3.21344   -.00003    .00132   -.00097    .00035   3.21379
    D8       -1.01810    .00001    .00199   -.00087    .00113  -1.01697
    D9        1.16232   -.00003    .00126   -.00103    .00023   1.16255
   D10       -3.06922    .00001    .00193   -.00093    .00100  -3.06822
         Item               Value     Threshold  Converged?
 Maximum Force             .000204      .000450     YES
 RMS     Force             .000071      .000300     YES
 Maximum Displacement      .036227      .001800     NO 
 RMS     Displacement      .011066      .001200     NO 
 Predicted change in Energy=-1.598176D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.946528    -.404242    -.192006
    2          7            .984511    -.559324    -.474437
    3          1            .707520   -1.441924    -.062893
    4          7            .250711     .460383     .111174
    5          1            .300929    1.240597    -.538457
    6          6          -1.159953     .170145     .339851
    7          1          -1.726792    -.150994    -.575250
    8          1          -1.627438    1.106418     .741850
    9          1          -1.253825    -.637313    1.112726
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014542    .000000
  3  H    1.621294   1.012459    .000000
  4  N    1.927509   1.386075   1.964114    .000000
  5  H    2.352343   1.926421   2.754523   1.016502    .000000
  6  C    3.203594   2.407054   2.499684   1.458253   2.012826
  7  H    3.701930   2.743730   2.802656   2.180705   2.459580
  8  H    3.990916   3.328111   3.548759   2.083880   2.318575
  9  H    3.463944   2.745052   2.424119   2.114632   2.944522
              6          7          8          9
  6  C     .000000
  7  H    1.123319    .000000
  8  H    1.121050   1.823653    .000000
  9  H    1.121666   1.819194   1.821464    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.947635     .194869    -.392363
    2          7          -1.197290    -.226184     .145216
    3          1          -1.086153   -1.166787    -.212540
    4          7           -.060351     .507212    -.155954
    5          1           -.063208    1.292514     .489468
    6          6           1.205993    -.195626     .014033
    7          1           1.365612    -.633400    1.036149
    8          1           2.022899     .544073    -.191548
    9          1           1.276017   -1.024708    -.738201
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9450703      9.5630168      8.4347220
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0154679494 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.78D-01 DiagD=T ESCF=    137.444869 Diff= 9.41D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     15.216588 Diff=-1.22D+01 RMSDP= 1.50D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      8.189098 Diff=-7.03D-01 RMSDP= 6.87D-03.
 It=  4 PL= 6.86D-03 DiagD=F ESCF=      7.234618 Diff=-9.54D-02 RMSDP= 1.13D-03.
 It=  5 PL= 3.66D-03 DiagD=F ESCF=      7.498339 Diff= 2.64D-02 RMSDP= 5.92D-04.
 It=  6 PL= 2.00D-03 DiagD=F ESCF=      7.491605 Diff=-6.73D-04 RMSDP= 6.86D-04.
 It=  7 PL= 1.63D-04 DiagD=F ESCF=      7.485702 Diff=-5.90D-04 RMSDP= 3.92D-05.
 It=  8 PL= 1.06D-04 DiagD=F ESCF=      7.488662 Diff= 2.96D-04 RMSDP= 2.14D-05.
 It=  9 PL= 6.62D-05 DiagD=F ESCF=      7.488653 Diff=-8.27D-07 RMSDP= 2.75D-05.
 It= 10 PL= 9.62D-06 DiagD=F ESCF=      7.488645 Diff=-8.71D-07 RMSDP= 1.49D-06.
 It= 11 PL= 5.72D-06 DiagD=F ESCF=      7.488649 Diff= 4.65D-07 RMSDP= 8.37D-07.
 Energy=     .027520815064 NIter=  12.
 Dipole moment=   .214282  -.186730  -.107238
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000041963    -.000003955    -.000002985
    2          7            .000045294    -.000077308     .000008293
    3          1           -.000017018     .000090639    -.000015556
    4          7           -.000066265    -.000044673     .000024512
    5          1            .000010687     .000035100    -.000042676
    6          6            .000001710    -.000001332     .000039209
    7          1           -.000011778     .000013064    -.000018272
    8          1            .000003376    -.000007433     .000004410
    9          1           -.000007969    -.000004102     .000003066
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000090639 RMS      .000033964
 Internal  Forces:  Max      .000080690 RMS      .000029315

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  19 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 15 16 17
                                                       18 19
 Trust test= 9.09D-01 RLast= 5.53D-02 DXMaxT set to 3.81D-01
     Eigenvalues ---     .00062    .00660    .03664    .06311    .07008
     Eigenvalues ---     .07721    .12635    .15865    .16077    .16425
     Eigenvalues ---     .17932    .21815    .27380    .33527    .33636
     Eigenvalues ---     .33975    .36484    .37449    .41543    .53464
     Eigenvalues ---     .697711000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.89897092D-07.
 Quartic linear search produced a step of   .04709.
 Iteration  1 RMS(Cart)=   .00152613 RMS(Int)=   .00000220
 Iteration  2 RMS(Cart)=   .00000242 RMS(Int)=   .00000003
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91721    .00004   -.00001    .00011    .00010   1.91730
    R2        1.91327   -.00008   -.00001   -.00022   -.00022   1.91305
    R3        2.61930    .00003   -.00001    .00001    .00000   2.61930
    R4        1.92091    .00005   -.00001    .00013    .00012   1.92103
    R5        2.75570    .00002   -.00003   -.00002   -.00005   2.75565
    R6        2.12277    .00002    .00000    .00005    .00006   2.12282
    R7        2.11848   -.00001    .00000   -.00002   -.00002   2.11845
    R8        2.11964    .00001    .00000    .00002    .00002   2.11966
    A1        1.85408    .00002    .00001    .00012    .00013   1.85422
    A2        1.84619    .00004   -.00005    .00011    .00006   1.84625
    A3        1.90154   -.00008    .00016   -.00026   -.00010   1.90144
    A4        1.84264   -.00002   -.00002   -.00006   -.00008   1.84256
    A5        2.01746    .00006    .00010    .00038    .00048   2.01794
    A6        1.87630    .00000    .00000    .00015    .00014   1.87644
    A7        2.00126    .00000   -.00001   -.00003   -.00004   2.00123
    A8        1.86858    .00000    .00002   -.00005   -.00004   1.86855
    A9        1.89701    .00000    .00000   -.00007   -.00008   1.89693
   A10        1.90953    .00001   -.00001    .00011    .00009   1.90962
   A11        1.88945    .00000    .00000    .00009    .00009   1.88954
   A12        1.89572   -.00001    .00000   -.00004   -.00004   1.89568
    D1        1.50681   -.00001    .00125    .00247    .00372   1.51053
    D2        3.49363    .00000    .00131    .00255    .00386   3.49749
    D3        3.57793    .00001    .00129    .00284    .00413   3.58205
    D4        -.71843    .00001    .00135    .00291    .00426   -.71417
    D5        -.96365   -.00002    .00002   -.00145   -.00143   -.96508
    D6        1.08877   -.00001    .00006   -.00119   -.00113   1.08764
    D7        3.21379   -.00001    .00002   -.00130   -.00128   3.21251
    D8       -1.01697    .00000    .00005   -.00104   -.00099  -1.01796
    D9        1.16255   -.00001    .00001   -.00128   -.00126   1.16128
   D10       -3.06822    .00000    .00005   -.00101   -.00097  -3.06919
         Item               Value     Threshold  Converged?
 Maximum Force             .000081      .000450     YES
 RMS     Force             .000029      .000300     YES
 Maximum Displacement      .005358      .001800     NO 
 RMS     Displacement      .001526      .001200     NO 
 Predicted change in Energy=-9.792422D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.945374    -.406457    -.188487
    2          7            .983950    -.560415    -.473722
    3          1            .705008   -1.443124    -.064026
    4          7            .249346     .459204     .111032
    5          1            .299010    1.238923    -.539335
    6          6          -1.161037     .168507     .340688
    7          1          -1.728445    -.152592    -.574111
    8          1          -1.628489    1.104606     .743097
    9          1          -1.254209    -.639036    1.113571
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014593    .000000
  3  H    1.621319   1.012341    .000000
  4  N    1.927587   1.386075   1.963956    .000000
  5  H    2.353908   1.926413   2.753929   1.016565    .000000
  6  C    3.203186   2.407397   2.498654   1.458228   2.012950
  7  H    3.702715   2.744719   2.801313   2.180683   2.459288
  8  H    3.990445   3.328330   3.547898   2.083822   2.319035
  9  H    3.462193   2.745002   2.423185   2.114686   2.944710
              6          7          8          9
  6  C     .000000
  7  H    1.123349    .000000
  8  H    1.121037   1.823616    .000000
  9  H    1.121675   1.819285   1.821434    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.947024     .193330    -.395308
    2          7          -1.197600    -.225871     .145093
    3          1          -1.085091   -1.167297    -.209719
    4          7           -.060341     .507241    -.155563
    5          1           -.063165    1.292366     .490174
    6          6           1.206025    -.195653     .013808
    7          1           1.366377    -.632857    1.036087
    8          1           2.022828     .543880    -.192708
    9          1           1.275509   -1.025100    -.738085
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9507565      9.5617390      8.4339979
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0151275307 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.78D-01 DiagD=T ESCF=    137.406624 Diff= 9.40D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     15.203045 Diff=-1.22D+01 RMSDP= 1.50D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      8.184943 Diff=-7.02D-01 RMSDP= 6.85D-03.
 It=  4 PL= 6.90D-03 DiagD=F ESCF=      7.234528 Diff=-9.50D-02 RMSDP= 1.12D-03.
 It=  5 PL= 3.67D-03 DiagD=F ESCF=      7.498014 Diff= 2.63D-02 RMSDP= 5.83D-04.
 It=  6 PL= 2.00D-03 DiagD=F ESCF=      7.491469 Diff=-6.54D-04 RMSDP= 6.73D-04.
 It=  7 PL= 1.61D-04 DiagD=F ESCF=      7.485773 Diff=-5.70D-04 RMSDP= 3.83D-05.
 It=  8 PL= 1.05D-04 DiagD=F ESCF=      7.488629 Diff= 2.86D-04 RMSDP= 2.08D-05.
 It=  9 PL= 6.49D-05 DiagD=F ESCF=      7.488621 Diff=-7.87D-07 RMSDP= 2.67D-05.
 It= 10 PL= 9.37D-06 DiagD=F ESCF=      7.488613 Diff=-8.23D-07 RMSDP= 1.46D-06.
 It= 11 PL= 5.57D-06 DiagD=F ESCF=      7.488617 Diff= 4.38D-07 RMSDP= 8.15D-07.
 Energy=     .027520697734 NIter=  12.
 Dipole moment=   .215806  -.188761  -.107259
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000001928    -.000000498    -.000003725
    2          7           -.000002705     .000001897     .000020351
    3          1            .000003233    -.000017666    -.000004098
    4          7           -.000007246     .000033555    -.000008603
    5          1           -.000003782    -.000006432    -.000005684
    6          6            .000017704    -.000020037     .000002716
    7          1           -.000000234     .000007048    -.000001677
    8          1            .000003278     .000004500     .000006833
    9          1           -.000008321    -.000002367    -.000006112
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000033555 RMS      .000010693
 Internal  Forces:  Max      .000023409 RMS      .000007473

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  20 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 15 16 17
                                                       18 19 20
 Trust test= 1.20D+00 RLast= 8.53D-03 DXMaxT set to 3.81D-01
     Eigenvalues ---     .00059    .00450    .03707    .06133    .06973
     Eigenvalues ---     .07722    .12607    .15916    .16088    .16604
     Eigenvalues ---     .18842    .22569    .27683    .33528    .33618
     Eigenvalues ---     .33985    .35924    .40115    .42034    .54216
     Eigenvalues ---     .698701000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.07255662D-08.
 Quartic linear search produced a step of   .20105.
 Iteration  1 RMS(Cart)=   .00066836 RMS(Int)=   .00000023
 Iteration  2 RMS(Cart)=   .00000034 RMS(Int)=   .00000001
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91730    .00000    .00002   -.00001    .00001   1.91731
    R2        1.91305    .00001   -.00005    .00001   -.00004   1.91301
    R3        2.61930    .00001    .00000   -.00001   -.00001   2.61929
    R4        1.92103    .00000    .00002    .00002    .00004   1.92107
    R5        2.75565   -.00001   -.00001    .00000   -.00001   2.75564
    R6        2.12282    .00000    .00001    .00001    .00002   2.12284
    R7        2.11845    .00000    .00000    .00002    .00001   2.11847
    R8        2.11966    .00000    .00000    .00000    .00000   2.11966
    A1        1.85422    .00000    .00003    .00002    .00004   1.85426
    A2        1.84625    .00000    .00001   -.00001    .00000   1.84625
    A3        1.90144    .00002   -.00002    .00018    .00016   1.90160
    A4        1.84256    .00001   -.00002    .00001    .00000   1.84256
    A5        2.01794   -.00001    .00010    .00001    .00011   2.01806
    A6        1.87644    .00000    .00003   -.00001    .00002   1.87646
    A7        2.00123    .00000   -.00001   -.00002   -.00003   2.00120
    A8        1.86855   -.00001   -.00001   -.00009   -.00009   1.86845
    A9        1.89693    .00000   -.00002   -.00002   -.00004   1.89690
   A10        1.90962    .00002    .00002    .00015    .00017   1.90979
   A11        1.88954    .00000    .00002    .00000    .00002   1.88956
   A12        1.89568    .00000   -.00001   -.00002   -.00003   1.89565
    D1        1.51053    .00000    .00075    .00018    .00093   1.51146
    D2        3.49749    .00001    .00078    .00028    .00105   3.49854
    D3        3.58205   -.00001    .00083    .00019    .00102   3.58307
    D4        -.71417    .00000    .00086    .00029    .00114   -.71303
    D5        -.96508   -.00001   -.00029   -.00122   -.00151   -.96659
    D6        1.08764   -.00001   -.00023   -.00120   -.00143   1.08621
    D7        3.21251    .00000   -.00026   -.00112   -.00137   3.21114
    D8       -1.01796    .00000   -.00020   -.00110   -.00130  -1.01925
    D9        1.16128   -.00001   -.00025   -.00112   -.00138   1.15990
   D10       -3.06919    .00000   -.00019   -.00111   -.00130  -3.07049
         Item               Value     Threshold  Converged?
 Maximum Force             .000023      .000450     YES
 RMS     Force             .000007      .000300     YES
 Maximum Displacement      .001863      .001800     NO 
 RMS     Displacement      .000668      .001200     YES
 Predicted change in Energy=-2.859454D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.945232    -.406653    -.187522
    2          7            .983973    -.560591    -.473335
    3          1            .704733   -1.443272    -.063831
    4          7            .249085     .459195     .110753
    5          1            .298473    1.238497    -.540167
    6          6          -1.161184     .168323     .340848
    7          1          -1.728983    -.152143    -.573942
    8          1          -1.628403    1.104230     .743990
    9          1          -1.254183    -.639661    1.113295
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014596    .000000
  3  H    1.621332   1.012322    .000000
  4  N    1.927584   1.386068   1.964046    .000000
  5  H    2.354293   1.926420   2.753875   1.016587    .000000
  6  C    3.203060   2.407469   2.498529   1.458221   2.012973
  7  H    3.703235   2.745374   2.801820   2.180663   2.458780
  8  H    3.990157   3.328365   3.547656   2.083751   2.319470
  9  H    3.461600   2.744629   2.422554   2.114802   2.944853
              6          7          8          9
  6  C     .000000
  7  H    1.123359    .000000
  8  H    1.121044   1.823604    .000000
  9  H    1.121677   1.819307   1.821423    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.946847     .192982    -.396040
    2          7          -1.197670    -.225785     .145044
    3          1          -1.084965   -1.167483    -.208929
    4          7           -.060334     .507256    -.155459
    5          1           -.063128    1.292321     .490384
    6          6           1.206027    -.195671     .013745
    7          1           1.367040    -.631756    1.036408
    8          1           2.022742     .543600    -.194091
    9          1           1.275026   -1.025931    -.737299
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9515465      9.5614512      8.4337933
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0149124834 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.78D-01 DiagD=T ESCF=    137.407979 Diff= 9.40D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     15.203326 Diff=-1.22D+01 RMSDP= 1.50D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      8.184969 Diff=-7.02D-01 RMSDP= 6.85D-03.
 It=  4 PL= 6.91D-03 DiagD=F ESCF=      7.234341 Diff=-9.51D-02 RMSDP= 1.12D-03.
 It=  5 PL= 3.68D-03 DiagD=F ESCF=      7.497980 Diff= 2.64D-02 RMSDP= 5.82D-04.
 It=  6 PL= 2.01D-03 DiagD=F ESCF=      7.491448 Diff=-6.53D-04 RMSDP= 6.72D-04.
 It=  7 PL= 1.60D-04 DiagD=F ESCF=      7.485770 Diff=-5.68D-04 RMSDP= 3.82D-05.
 It=  8 PL= 1.04D-04 DiagD=F ESCF=      7.488617 Diff= 2.85D-04 RMSDP= 2.08D-05.
 It=  9 PL= 6.45D-05 DiagD=F ESCF=      7.488609 Diff=-7.81D-07 RMSDP= 2.65D-05.
 It= 10 PL= 9.31D-06 DiagD=F ESCF=      7.488601 Diff=-8.16D-07 RMSDP= 1.45D-06.
 It= 11 PL= 5.53D-06 DiagD=F ESCF=      7.488605 Diff= 4.34D-07 RMSDP= 8.09D-07.
 Energy=     .027520653392 NIter=  12.
 Dipole moment=   .216162  -.189343  -.107289
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000007132    -.000001672    -.000001114
    2          7           -.000001564     .000017792    -.000000120
    3          1           -.000001586    -.000019968     .000006525
    4          7           -.000001484     .000030975    -.000004073
    5          1           -.000006008    -.000021056     .000004765
    6          6            .000012845    -.000013426    -.000006708
    7          1            .000005263     .000002146     .000004182
    8          1            .000003193     .000004911     .000005966
    9          1           -.000003527     .000000298    -.000009423
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000030975 RMS      .000010381
 Internal  Forces:  Max      .000020477 RMS      .000008081

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  21 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 15 16 17
                                                       18 19 21
 Trust test= 1.55D+00 RLast= 3.98D-03 DXMaxT set to 3.81D-01
     Eigenvalues ---     .00059    .00307    .03754    .06178    .06978
     Eigenvalues ---     .07719    .12602    .15817    .16106    .16572
     Eigenvalues ---     .18774    .22566    .28216    .33524    .33611
     Eigenvalues ---     .34008    .36244    .41213    .44782    .54873
     Eigenvalues ---     .714621000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.97090789D-08.
 Quartic linear search produced a step of   .88056.
 Iteration  1 RMS(Cart)=   .00076825 RMS(Int)=   .00000034
 Iteration  2 RMS(Cart)=   .00000035 RMS(Int)=   .00000000
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91731   -.00001    .00001   -.00002   -.00002   1.91729
    R2        1.91301    .00002   -.00003    .00006    .00003   1.91304
    R3        2.61929    .00000   -.00001    .00003    .00002   2.61931
    R4        1.92107   -.00002    .00004   -.00007   -.00003   1.92104
    R5        2.75564   -.00002   -.00001    .00000   -.00001   2.75563
    R6        2.12284   -.00001    .00002   -.00003   -.00002   2.12282
    R7        2.11847    .00000    .00001    .00001    .00002   2.11848
    R8        2.11966   -.00001    .00000   -.00003   -.00002   2.11964
    A1        1.85426    .00000    .00004   -.00005   -.00001   1.85425
    A2        1.84625    .00000    .00000   -.00001   -.00001   1.84625
    A3        1.90160    .00001    .00014   -.00021   -.00007   1.90153
    A4        1.84256    .00000    .00000   -.00002   -.00002   1.84254
    A5        2.01806   -.00002    .00010   -.00015   -.00005   2.01801
    A6        1.87646    .00000    .00002   -.00008   -.00006   1.87640
    A7        2.00120    .00000   -.00003   -.00002   -.00005   2.00115
    A8        1.86845   -.00001   -.00008    .00000   -.00009   1.86837
    A9        1.89690    .00001   -.00003    .00006    .00003   1.89692
   A10        1.90979    .00001    .00015   -.00001    .00013   1.90992
   A11        1.88956    .00000    .00002   -.00004   -.00003   1.88953
   A12        1.89565    .00000   -.00002    .00002    .00000   1.89565
    D1        1.51146    .00000    .00082   -.00138   -.00057   1.51089
    D2        3.49854    .00000    .00093   -.00154   -.00061   3.49793
    D3        3.58307    .00000    .00090   -.00158   -.00068   3.58239
    D4        -.71303    .00000    .00101   -.00173   -.00073   -.71376
    D5        -.96659    .00000   -.00133    .00000   -.00132   -.96791
    D6        1.08621   -.00001   -.00126   -.00016   -.00142   1.08479
    D7        3.21114    .00000   -.00121   -.00006   -.00127   3.20987
    D8       -1.01925   -.00001   -.00114   -.00022   -.00137  -1.02062
    D9        1.15990    .00000   -.00121   -.00008   -.00129   1.15861
   D10       -3.07049   -.00001   -.00114   -.00024   -.00139  -3.07187
         Item               Value     Threshold  Converged?
 Maximum Force             .000020      .000450     YES
 RMS     Force             .000008      .000300     YES
 Maximum Displacement      .002180      .001800     NO 
 RMS     Displacement      .000768      .001200     YES
 Predicted change in Energy=-2.550335D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           1.945228    -.406414    -.187844
    2          7            .983880    -.560867    -.473049
    3          1            .705092   -1.443284    -.062633
    4          7            .248977     .459167     .110615
    5          1            .298269    1.238132    -.540690
    6          6          -1.161273     .168316     .340812
    7          1          -1.729305    -.151262    -.574134
    8          1          -1.628177    1.104014     .744826
    9          1          -1.254352    -.640283    1.112587
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  N    1.014587    .000000
  3  H    1.621331   1.012336    .000000
  4  N    1.927583   1.386079   1.964021    .000000
  5  H    2.354040   1.926404   2.753913   1.016570    .000000
  6  C    3.203145   2.407438   2.498668   1.458215   2.012913
  7  H    3.703581   2.745791   2.803078   2.180620   2.458169
  8  H    3.990049   3.328347   3.547515   2.083689   2.319857
  9  H    3.461666   2.744127   2.421854   2.114885   2.944894
              6          7          8          9
  6  C     .000000
  7  H    1.123351    .000000
  8  H    1.121053   1.823623    .000000
  9  H    1.121665   1.819272   1.821419    .000000
 Stoichiometry    CH6N2
 Framework group  C1[X(CH6N2)]
 Deg. of freedom   21
 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          -1.946960     .193247    -.395561
    2          7          -1.197639    -.225831     .145067
    3          1          -1.085109   -1.167370    -.209426
    4          7           -.060330     .507235    -.155528
    5          1           -.063119    1.292299     .490289
    6          6           1.206027    -.195662     .013782
    7          1           1.367566    -.630445    1.036907
    8          1           2.022663     .543309    -.195469
    9          1           1.274583   -1.026896    -.736206
 ----------------------------------------------------------
 Rotational constants (GHZ):     40.9520279      9.5614965      8.4338572
 Isotopes: H-1,N-14,H-1,N-14,H-1,C-12,H-1,H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are    18 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.
    18 basis functions       54 primitive gaussians
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        51.0150219659 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:  10 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 7.78D-01 DiagD=T ESCF=    137.406515 Diff= 9.40D+00 RMSDP= 3.51D-01.
 It=  2 PL= 1.09D-01 DiagD=T ESCF=     15.202964 Diff=-1.22D+01 RMSDP= 1.50D-02.
 It=  3 PL= 2.76D-02 DiagD=T ESCF=      8.184777 Diff=-7.02D-01 RMSDP= 6.85D-03.
 It=  4 PL= 6.92D-03 DiagD=F ESCF=      7.234330 Diff=-9.50D-02 RMSDP= 1.12D-03.
 It=  5 PL= 3.68D-03 DiagD=F ESCF=      7.497952 Diff= 2.64D-02 RMSDP= 5.82D-04.
 It=  6 PL= 2.01D-03 DiagD=F ESCF=      7.491434 Diff=-6.52D-04 RMSDP= 6.71D-04.
 It=  7 PL= 1.59D-04 DiagD=F ESCF=      7.485771 Diff=-5.66D-04 RMSDP= 3.81D-05.
 It=  8 PL= 1.04D-04 DiagD=F ESCF=      7.488610 Diff= 2.84D-04 RMSDP= 2.07D-05.
 It=  9 PL= 6.44D-05 DiagD=F ESCF=      7.488603 Diff=-7.77D-07 RMSDP= 2.64D-05.
 It= 10 PL= 9.28D-06 DiagD=F ESCF=      7.488594 Diff=-8.11D-07 RMSDP= 1.44D-06.
 It= 11 PL= 5.51D-06 DiagD=F ESCF=      7.488599 Diff= 4.31D-07 RMSDP= 8.06D-07.
 Energy=     .027520628967 NIter=  12.
 Dipole moment=   .215917  -.189036  -.107362
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000000311    -.000001497    -.000000554
    2          7           -.000009686     .000011228     .000006649
    3          1            .000002023    -.000013743     .000000844
    4          7            .000006311     .000014706    -.000005137
    5          1           -.000002291    -.000003924     .000000517
    6          6            .000002367    -.000006640    -.000004345
    7          1            .000001316    -.000000205     .000000994
    8          1            .000003030     .000002292     .000002573
    9          1           -.000002760    -.000002217    -.000001541
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000014706 RMS      .000005680
 Internal  Forces:  Max      .000012760 RMS      .000004505

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  22 out of a maximum of  40
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 15 16 17
                                                       18 19 22
 Trust test= 9.58D-01 RLast= 3.54D-03 DXMaxT set to 3.81D-01
     Eigenvalues ---     .00062    .00233    .03773    .06223    .06984
     Eigenvalues ---     .07716    .12588    .15695    .16108    .16538
     Eigenvalues ---     .18991    .22931    .28162    .33532    .33615
     Eigenvalues ---     .34007    .36321    .41485    .44054    .55618
     Eigenvalues ---     .720111000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of   .77476.
 Iteration  1 RMS(Cart)=   .00060065 RMS(Int)=   .00000020
 Iteration  2 RMS(Cart)=   .00000021 RMS(Int)=   .00000000
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91729    .00000   -.00001    .00001    .00000   1.91729
    R2        1.91304    .00001    .00002    .00000    .00002   1.91306
    R3        2.61931    .00000    .00002   -.00002   -.00001   2.61930
    R4        1.92104    .00000   -.00003    .00003    .00000   1.92104
    R5        2.75563    .00000   -.00001    .00002    .00001   2.75564
    R6        2.12282    .00000   -.00001    .00001    .00000   2.12282
    R7        2.11848    .00000    .00001    .00000    .00001   2.11849
    R8        2.11964    .00000   -.00002    .00002    .00000   2.11964
    A1        1.85425    .00000   -.00001    .00000   -.00001   1.85424
    A2        1.84625    .00000    .00000    .00003    .00002   1.84627
    A3        1.90153    .00001   -.00005    .00009    .00004   1.90157
    A4        1.84254    .00000   -.00001    .00003    .00002   1.84255
    A5        2.01801   -.00001   -.00004   -.00002   -.00006   2.01795
    A6        1.87640    .00000   -.00005    .00002   -.00003   1.87638
    A7        2.00115    .00000   -.00004    .00002   -.00002   2.00113
    A8        1.86837   -.00001   -.00007   -.00003   -.00010   1.86827
    A9        1.89692    .00000    .00002    .00001    .00003   1.89695
   A10        1.90992    .00000    .00010    .00002    .00012   1.91004
   A11        1.88953    .00000   -.00002    .00000   -.00002   1.88951
   A12        1.89565    .00000    .00000   -.00001   -.00001   1.89564
    D1        1.51089    .00000   -.00044   -.00003   -.00047   1.51042
    D2        3.49793    .00000   -.00047    .00002   -.00045   3.49748
    D3        3.58239    .00000   -.00053    .00000   -.00052   3.58186
    D4        -.71376    .00000   -.00056    .00006   -.00051   -.71427
    D5        -.96791    .00000   -.00103   -.00007   -.00109   -.96900
    D6        1.08479    .00000   -.00110   -.00003   -.00112   1.08366
    D7        3.20987    .00000   -.00098   -.00006   -.00104   3.20882
    D8       -1.02062    .00000   -.00106   -.00002   -.00108  -1.02170
    D9        1.15861    .00000   -.00100   -.00004   -.00104   1.15757
   D10       -3.07187    .00000   -.00107    .00000   -.00108  -3.07295
         Item               Value     Threshold  Converged?
 Maximum Force             .000013      .000450     YES
 RMS     Force             .000005      .000300     YES
 Maximum Displacement      .001657      .001800     YES
 RMS     Displacement      .000601      .001200     YES
 Predicted change in Energy=-1.278165D-08
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  1.0146         -DE/DX =    0.               !
 ! R2    R(3,2)                  1.0123         -DE/DX =    0.               !
 ! R3    R(4,2)                  1.3861         -DE/DX =    0.               !
 ! R4    R(5,4)                  1.0166         -DE/DX =    0.               !
 ! R5    R(6,4)                  1.4582         -DE/DX =    0.               !
 ! R6    R(7,6)                  1.1234         -DE/DX =    0.               !
 ! R7    R(8,6)                  1.1211         -DE/DX =    0.               !
 ! R8    R(9,6)                  1.1217         -DE/DX =    0.               !
 ! A1    A(1,2,3)              106.2406         -DE/DX =    0.               !
 ! A2    A(1,2,4)              105.7822         -DE/DX =    0.               !
 ! A3    A(3,2,4)              108.9498         -DE/DX =    0.               !
 ! A4    A(2,4,5)              105.5697         -DE/DX =    0.               !
 ! A5    A(2,4,6)              115.6234         -DE/DX =    0.               !
 ! A6    A(5,4,6)              107.51           -DE/DX =    0.               !
 ! A7    A(4,6,7)              114.6575         -DE/DX =    0.               !
 ! A8    A(4,6,8)              107.0497         -DE/DX =    0.               !
 ! A9    A(7,6,8)              108.6858         -DE/DX =    0.               !
 ! A10   A(4,6,9)              109.4303         -DE/DX =    0.               !
 ! A11   A(7,6,9)              108.2623         -DE/DX =    0.               !
 ! A12   A(8,6,9)              108.6127         -DE/DX =    0.               !
 ! D1    D(5,4,2,1)             86.5677         -DE/DX =    0.               !
 ! D2    D(5,4,2,3)            200.4164         -DE/DX =    0.               !
 ! D3    D(6,4,2,1)            205.2557         -DE/DX =    0.               !
 ! D4    D(6,4,2,3)            -40.8956         -DE/DX =    0.               !
 ! D5    D(7,6,4,2)            -55.4572         -DE/DX =    0.               !
 ! D6    D(7,6,4,5)             62.1538         -DE/DX =    0.               !
 ! D7    D(8,6,4,2)            183.9118         -DE/DX =    0.               !
 ! D8    D(8,6,4,5)            -58.4772         -DE/DX =    0.               !
 ! D9    D(9,6,4,2)             66.3837         -DE/DX =    0.               !
 ! D10   D(9,6,4,5)           -176.0053         -DE/DX =    0.               !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.38332  -1.11551   -.90795   -.65174   -.61116
 Alpha  occ. eigenvalues --    -.57057   -.49522   -.47440   -.44987   -.32948
 Alpha virt. eigenvalues --     .11344    .14835    .15392    .16814    .16999
 Alpha virt. eigenvalues --     .19946    .22443    .24315
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .611724    .259444   -.045904   -.023662    .001477    .004039
  2  N     .259444   4.655082    .258030    .229495   -.025858   -.014072
  3  H    -.045904    .258030    .624449   -.015628    .005799   -.008341
  4  N    -.023662    .229495   -.015628   4.661924    .255795    .263411
  5  H     .001477   -.025858    .005799    .255795    .594602   -.037552
  6  C     .004039   -.014072   -.008341    .263411   -.037552   2.988238
  7  H    -.000163   -.000829   -.000076   -.012504   -.005736    .351723
  8  H    -.000196    .001241    .000083   -.015681   -.003048    .360818
  9  H     .000062   -.000845   -.000532   -.016171    .004322    .359690
              7          8          9
  1  H    -.000163   -.000196    .000062
  2  N    -.000829    .001241   -.000845
  3  H    -.000076    .000083   -.000532
  4  N    -.012504   -.015681   -.016171
  5  H    -.005736   -.003048    .004322
  6  C     .351723    .360818    .359690
  7  H     .638053   -.036066   -.038898
  8  H    -.036066    .587868   -.033203
  9  H    -.038898   -.033203    .597132
 Total atomic charges:
              1
  1  H     .193180
  2  N    -.361688
  3  H     .182120
  4  N    -.326979
  5  H     .210198
  6  C    -.267954
  7  H     .104496
  8  H     .138185
  9  H     .128443
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  N     .013611
  3  H     .000000
  4  N    -.116781
  5  H     .000000
  6  C     .103170
  7  H     .000000
  8  H     .000000
  9  H     .000000
 Sum of Mulliken charges=    .00000
 1\1\GINC-RUM\FOpt\RAM1\ZDO\C1H6N2\ \06-Apr-1900\0\\#N AM1 OPT\\benzami
 dina\\0,1\H,-1.839709039,0.1750308341,0.7545203903\N,-0.9271548353,-0.
 2683866545,0.7581140573\H,-1.0504574278,-1.1734916781,0.3217590845\N,-
 0.1233018258,0.516779769,-0.0533967337\H,0.2476353968,1.2443588087,0.5
 519526661\C,1.0109522376,-0.1646183694,-0.6662213375\H,1.6962985487,-0
 .679615773,0.0597225596\H,1.5969634944,0.610381453,-1.2254394987\H,0.6
 367522289,-0.9277052297,-1.3982084415\\Version=IBM-RS6000-G94RevB.3\HF
 =0.0275206\RMSD=0.000e+00\RMSF=5.680e-06\Dipole=-0.2218908,-0.1220384,
 0.1724893\PG=C01 [X(C1H6N2)]\\@


 IF YOU'RE NOT PART OF THE SOLUTION,
 THEN YOU'RE PART OF THE PRECIPITATE.
 Job cpu time:  0 days  0 hours  0 minutes 20.4 seconds.
 File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    2 Scr=    1
 Normal termination of Gaussian 94
 Thu Apr 6 14:55:58 EST 2000
