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/g94-16560.inp -scrdir=/work/gaussian/aline/
 Entering Link 1 = /usr/g94/l1.exe PID=     13420.
  
       Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
                     All Rights Reserved.
  
 This is part of the Gaussian 94(TM) system of programs. It is
 based on the the Gaussian 92(TM) system (copyright 1992
 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
 Carnegie Mellon University), and the Gaussian 82(TM) system
 (copyright 1983 Carnegie Mellon University). Gaussian is a
 federally registered trademark of Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 Cite this work as:
 Gaussian 94, Revision B.3,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
 B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
 G. A. Petersson, J. A. Montgomery, K. Raghavachari,
 M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
 C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
 E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
 J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
 M. Head-Gordon, C. Gonzalez, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1995.
  
 **********************************************
 Gaussian 94:  IBM-RS6000-G94RevB.3 30-May-1995
                   5-Apr-1900
 **********************************************
 %chk=hidr
 ----------
 #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;
 ----------------
 Hidrazina/1 agua
 ----------------
 Symbolic Z-matrix:
    Charge = 0 Multiplicity = 1
 H
 O     1     r2
 H     2     r3        1     a3
 N     3     r4        2     a4        1     d4        0
 N     4     r5        3     a5        2     d5        0
 H     4     r6        3     a6        2     d6        0
 H     4     r7        3     a7        2     d7        0
 H     5     r8        4     a8        3     d8        0
 H     5     r9        4     a9        3     d9        0
       Variables:
  r2                    0.95                     
  r3                    0.95                     
  a3                  109.49                     
  r4                    2.3185                   
  a4                  127.18                     
  d4                  168.89                     
  r5                    1.4564                   
  a5                   93.1                      
  d5                  359.7                      
  r6                    1.0812                   
  a6                  109.65                     
  d6                  112.33                     
  r7                    1.0825                   
  a7                  122.16                     
  d7                  242.63                     
  r8                    1.0812                   
  a8                  110.13                     
  d8                  299.4                      
  r9                    1.0825                   
  a9                  110.84                     
  d9                  177.86                     

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  0.95           estimate D2E/DX2             !
 ! R2    R(3,2)                  0.95           estimate D2E/DX2             !
 ! R3    R(4,3)                  2.3185         estimate D2E/DX2             !
 ! R4    R(5,4)                  1.4564         estimate D2E/DX2             !
 ! R5    R(6,4)                  1.0812         estimate D2E/DX2             !
 ! R6    R(7,4)                  1.0825         estimate D2E/DX2             !
 ! R7    R(8,5)                  1.0812         estimate D2E/DX2             !
 ! R8    R(9,5)                  1.0825         estimate D2E/DX2             !
 ! A1    A(1,2,3)              109.49           estimate D2E/DX2             !
 ! A2    A(2,3,4)              127.18           estimate D2E/DX2             !
 ! A3    A(3,4,5)               93.1            estimate D2E/DX2             !
 ! A4    A(3,4,6)              109.65           estimate D2E/DX2             !
 ! A5    A(5,4,6)              110.0997         estimate D2E/DX2             !
 ! A6    A(3,4,7)              122.16           estimate D2E/DX2             !
 ! A7    A(5,4,7)              110.8489         estimate D2E/DX2             !
 ! A8    A(6,4,7)              109.6741         estimate D2E/DX2             !
 ! A9    A(4,5,8)              110.13           estimate D2E/DX2             !
 ! A10   A(4,5,9)              110.84           estimate D2E/DX2             !
 ! A11   A(8,5,9)              109.6682         estimate D2E/DX2             !
 ! D1    D(4,3,2,1)            168.89           estimate D2E/DX2             !
 ! D2    D(5,4,3,2)             -0.3            estimate D2E/DX2             !
 ! D3    D(6,4,3,2)            112.33           estimate D2E/DX2             !
 ! D4    D(7,4,3,2)           -117.37           estimate D2E/DX2             !
 ! D5    D(8,5,4,3)            -60.6            estimate D2E/DX2             !
 ! D6    D(8,5,4,6)           -172.8362         estimate D2E/DX2             !
 ! D7    D(8,5,4,7)             65.6309         estimate D2E/DX2             !
 ! D8    D(9,5,4,3)            177.86           estimate D2E/DX2             !
 ! D9    D(9,5,4,6)             65.6238         estimate D2E/DX2             !
 ! D10   D(9,5,4,7)            -55.9091         estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  39 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          8            .000000     .000000     .950000
    3          1            .895565     .000000    1.266960
    4          7           1.611630     .355951    3.443193
    5          7            .256456     .544860    3.942109
    6          1           2.030481    -.557507    3.842130
    7          1           2.241700    1.193922    3.712682
    8          1           -.207777    1.387295    3.448363
    9          1            .259139     .706104    5.012530
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .950000    .000000
  3  H    1.551523    .950000    .000000
  4  N    3.818329   2.989994   2.318500    .000000
  5  N    3.987840   3.052107   2.803882   1.456400    .000000
  6  H    4.381282   3.577441   2.868859   1.081200   2.091022
  7  H    4.498297   3.752743   3.036294   1.082500   2.101217
  8  H    3.722763   2.865235   2.810777   2.091396   1.081200
  9  H    5.068648   4.131571   3.864312   2.101108   1.082500
              6          7          8          9
  6  H     .000000
  7  H    1.768862    .000000
  8  H    2.991171   2.471274    .000000
  9  H    2.470668   2.420355   1.768799    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.822911     .135429     .155250
    2          8          -1.924831    -.101987    -.043711
    3          1          -1.369301     .664546     .035758
    4          7            .948512     .720809     .039797
    5          7           1.062618    -.724050    -.103257
    6          1           1.301838    1.211958    -.856265
    7          1           1.514934    1.069321     .893911
    8          1            .595541   -1.219177     .736792
    9          1           2.100633   -1.023499    -.171536
 ----------------------------------------------------------
 Rotational constants (GHZ):     22.2194008      4.6493020      3.9845927
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.0943965233 Hartrees.
 Simple Huckel Guess.
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.05D+00 DiagD=T ESCF=     99.696385 Diff= 5.63D+00 RMSDP= 3.69D-01.
 It=  2 PL= 9.89D-02 DiagD=T ESCF=      3.557389 Diff=-9.61D+00 RMSDP= 2.16D-02.
 It=  3 PL= 5.26D-02 DiagD=F ESCF=     -7.465909 Diff=-1.10D+00 RMSDP= 2.09D-02.
 It=  4 PL= 1.85D-02 DiagD=F ESCF=    -13.387660 Diff=-5.92D-01 RMSDP= 3.16D-03.
 It=  5 PL= 8.99D-03 DiagD=F ESCF=    -10.854379 Diff= 2.53D-01 RMSDP= 1.64D-03.
 It=  6 PL= 5.53D-03 DiagD=F ESCF=    -10.901155 Diff=-4.68D-03 RMSDP= 2.54D-03.
 It=  7 PL= 5.30D-04 DiagD=F ESCF=    -10.969627 Diff=-6.85D-03 RMSDP= 1.27D-04.
 It=  8 PL= 1.53D-04 DiagD=F ESCF=    -10.928914 Diff= 4.07D-03 RMSDP= 3.95D-05.
 It=  9 PL= 8.08D-05 DiagD=F ESCF=    -10.928946 Diff=-3.18D-06 RMSDP= 3.99D-05.
 It= 10 PL= 2.90D-05 DiagD=F ESCF=    -10.928966 Diff=-2.05D-06 RMSDP= 6.72D-06.
 It= 11 PL= 1.70D-05 DiagD=F ESCF=    -10.928958 Diff= 7.79D-07 RMSDP= 3.90D-06.
 Energy=    -.040163964423 NIter=  12.
 Dipole moment=   .779414   .658057   .653565

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.31462  -1.27239   -.98980   -.65650   -.61277
 Alpha  occ. eigenvalues --    -.60330   -.54981   -.50993   -.42962   -.39040
 Alpha  occ. eigenvalues --    -.36622
 Alpha virt. eigenvalues --     .09589    .12983    .18674    .18907    .20693
 Alpha virt. eigenvalues --     .22806    .27137
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .601619    .222983   -.039619    .000068    .000020   -.000002
  2  O     .222983   6.022806    .225984   -.000236   -.000019    .000024
  3  H    -.039619    .225984    .560461    .000249   -.000154   -.000314
  4  N     .000068   -.000236    .000249   4.665078    .224878    .255823
  5  N     .000020   -.000019   -.000154    .224878   4.640438   -.012738
  6  H    -.000002    .000024   -.000314    .255823   -.012738    .588245
  7  H    -.000009    .000031   -.000061    .242427   -.011412   -.036668
  8  H     .000015    .000079   -.000500   -.012587    .256914    .003537
  9  H    -.000003    .000004    .000050   -.011280    .242454   -.004007
              7          8          9
  1  H    -.000009    .000015   -.000003
  2  O     .000031    .000079    .000004
  3  H    -.000061   -.000500    .000050
  4  N     .242427   -.012587   -.011280
  5  N    -.011412    .256914    .242454
  6  H    -.036668    .003537   -.004007
  7  H     .675138   -.003931   -.008531
  8  H    -.003931    .576947   -.037003
  9  H    -.008531   -.037003    .676334
 Total atomic charges:
              1
  1  H     .214927
  2  O    -.471655
  3  H     .253903
  4  N    -.364419
  5  N    -.340382
  6  H     .206100
  7  H     .143017
  8  H     .216528
  9  H     .141982
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  O    -.002825
  3  H     .000000
  4  N    -.015303
  5  N     .018127
  6  H     .000000
  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            .011964370    -.000263701    -.007055213
    2          8           -.025320224     .001361863     .011783972
    3          1            .010707985    -.000856392    -.008191793
    4          7           -.044942792     .022109976     .045942390
    5          7            .066131903     .008144708    -.000893484
    6          1           -.024551932     .047509294    -.010608026
    7          1           -.026449528    -.042633619    -.004356229
    8          1            .030950433    -.037399020     .023647807
    9          1            .001509784     .002026891    -.050269424
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .066131903 RMS      .028004743
 Internal  Forces:  Max      .104696936 RMS      .028135707

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
     Eigenvalues ---     .00230    .00264    .00549    .01690    .03825
     Eigenvalues ---     .07104    .07879    .08920    .12304    .16000
     Eigenvalues ---     .16000    .16000    .16000    .25000    .35694
     Eigenvalues ---     .35694    .35850    .35850    .37419    .57681
     Eigenvalues ---     .576811000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.87974006D-02.
 Linear search not attempted -- first point.
 Maximum step size (    .300) exceeded in Quadratic search.
    -- Step size scaled by    .712
 Iteration  1 RMS(Cart)=   .07933121 RMS(Int)=   .00200624
 Iteration  2 RMS(Cart)=   .00191201 RMS(Int)=   .00061510
 Iteration  3 RMS(Cart)=   .00010361 RMS(Int)=   .00060917
 Iteration  4 RMS(Cart)=   .00000861 RMS(Int)=   .00060918
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.79524    .00706    .00000    .00790    .00790   1.80314
    R2        1.79524    .01101    .00000    .01233    .01233   1.80757
    R3        4.38133    .00403    .00000    .04671    .04671   4.42804
    R4        2.75220   -.10470    .00000   -.17212   -.17212   2.58007
    R5        2.04317   -.05356    .00000   -.09137   -.09137   1.95180
    R6        2.04563   -.04948    .00000   -.08472   -.08472   1.96090
    R7        2.04317   -.05323    .00000   -.09080   -.09080   1.95237
    R8        2.04563   -.04940    .00000   -.08459   -.08459   1.96104
    A1        1.91096   -.02148    .00000   -.06988   -.06988   1.84108
    A2        2.21971    .00502    .00000    .01158    .01158   2.23129
    A3        1.62490    .00359    .00000    .01649    .01650   1.64140
    A4        1.91375    .00533    .00000    .02599    .02618   1.93994
    A5        1.92160   -.01129    .00000   -.05041   -.05074   1.87087
    A6        2.13209    .00297    .00000    .02035    .02014   2.15223
    A7        1.93468    .00070    .00000    .00032   -.00023   1.93444
    A8        1.91417   -.00257    .00000   -.01780   -.01869   1.89548
    A9        1.92213   -.01520    .00000   -.06021   -.06134   1.86079
   A10        1.93452   -.00119    .00000   -.01452   -.01564   1.91889
   A11        1.91407    .00101    .00000   -.01692   -.01903   1.89504
    D1        2.94769    .00045    .00000    .00420    .00420   2.95188
    D2        -.00524    .00560    .00000    .03071    .03084    .02560
    D3        1.96053   -.00404    .00000   -.01169   -.01180   1.94873
    D4       -2.04849    .00097    .00000    .01043    .01042  -2.03808
    D5       -1.05767   -.00351    .00000   -.02120   -.02081  -1.07848
    D6       -3.01656   -.00845    .00000   -.04579   -.04480  -3.06136
    D7        1.14547    .00191    .00000    .01024    .01054   1.15601
    D8        3.10424    .00622    .00000    .05018    .04945   3.15369
    D9        1.14535    .00129    .00000    .02559    .02546   1.17081
   D10        -.97580    .01164    .00000    .08162    .08080   -.89500
         Item               Value     Threshold  Converged?
 Maximum Force             .104697      .000450     NO 
 RMS     Force             .028136      .000300     NO 
 Maximum Displacement      .187040      .001800     NO 
 RMS     Displacement      .078812      .001200     NO 
 Predicted change in Energy=-1.227478D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.610443    -.329022   -2.760885
    2          8           -.692744    -.320360   -1.810300
    3          1            .203591    -.317115   -1.476359
    4          7            .916180     .052096     .725134
    5          7           -.350724     .193902    1.213943
    6          1           1.308568    -.808933    1.139183
    7          1           1.511531     .854787    1.004409
    8          1           -.762218    1.011822     .735318
    9          1           -.317312     .389180    2.232595
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .954181    .000000
  3  H    1.520790    .956527    .000000
  4  N    3.824677   3.025852   2.343218    .000000
  5  N    4.017482   3.086663   2.793945   1.365316    .000000
  6  H    4.373037   3.597694   2.881652   1.032849   1.940236
  7  H    4.481252   3.763294   3.039452   1.037666   1.987125
  8  H    3.747577   2.873971   2.755064   1.933442   1.033152
  9  H    5.053373   4.121819   3.811368   1.976757   1.037738
              6          7          8          9
  6  H     .000000
  7  H    1.681465    .000000
  8  H    2.786827   2.294995    .000000
  9  H    2.296630   2.251644   1.681505    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.830758     .217764     .155519
    2          8          -1.956560    -.110924    -.039938
    3          1          -1.378324     .648483     .022408
    4          7            .964716     .674053     .035793
    5          7           1.076612    -.679393    -.104744
    6          1           1.337663    1.102435    -.826864
    7          1           1.526411    1.009162     .841368
    8          1            .630488   -1.100608     .726492
    9          1           2.077706    -.952461    -.116759
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.2599928      4.5328181      3.9717087
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.4155281386 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.79D-01 DiagD=T ESCF=     88.538025 Diff= 4.52D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.55D-02 DiagD=T ESCF=    -12.560410 Diff=-1.01D+01 RMSDP= 1.20D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -17.382563 Diff=-4.82D-01 RMSDP= 5.51D-03.
 It=  4 PL= 7.84D-03 DiagD=F ESCF=    -17.989757 Diff=-6.07D-02 RMSDP= 1.25D-03.
 It=  5 PL= 4.62D-03 DiagD=F ESCF=    -17.836373 Diff= 1.53D-02 RMSDP= 7.33D-04.
 3-point extrapolation.
 It=  6 PL= 2.76D-03 DiagD=F ESCF=    -17.846049 Diff=-9.68D-04 RMSDP= 1.12D-03.
 It=  7 PL= 1.21D-02 DiagD=F ESCF=    -17.865874 Diff=-1.98D-03 RMSDP= 1.28D-03.
 It=  8 PL= 4.80D-03 DiagD=F ESCF=    -17.834679 Diff= 3.12D-03 RMSDP= 7.72D-04.
 It=  9 PL= 2.89D-03 DiagD=F ESCF=    -17.845313 Diff=-1.06D-03 RMSDP= 1.20D-03.
 It= 10 PL= 4.74D-05 DiagD=F ESCF=    -17.861259 Diff=-1.59D-03 RMSDP= 2.11D-05.
 It= 11 PL= 3.09D-05 DiagD=F ESCF=    -17.851697 Diff= 9.56D-04 RMSDP= 1.31D-05.
 It= 12 PL= 1.79D-05 DiagD=F ESCF=    -17.851701 Diff=-3.21D-07 RMSDP= 1.46D-05.
 It= 13 PL= 5.50D-06 DiagD=F ESCF=    -17.851703 Diff=-2.62D-07 RMSDP= 1.24D-06.
 It= 14 PL= 3.32D-06 DiagD=F ESCF=    -17.851702 Diff= 1.27D-07 RMSDP= 7.23D-07.
 Energy=    -.065605072954 NIter=  15.
 Dipole moment=   .798521   .696953   .639359
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .004676542    -.000281624    -.004657904
    2          8           -.011180398     .001404046     .004270766
    3          1            .004307806    -.000954460    -.002639804
    4          7            .006669850     .001680926     .014676690
    5          7            .007269107     .012460166     .006372145
    6          1           -.002627764     .014886009    -.008025834
    7          1           -.003346389    -.016846001    -.003346193
    8          1            .001535804    -.014162788     .009020758
    9          1           -.007304558     .001813725    -.015670624
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .016846001 RMS      .008415900
 Internal  Forces:  Max      .016625339 RMS      .007203667

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2
 Trust test= 2.07D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
     Eigenvalues ---     .00230    .00264    .00547    .01690    .04608
     Eigenvalues ---     .06907    .08284    .08952    .12405    .15430
     Eigenvalues ---     .16000    .16000    .16789    .24951    .33243
     Eigenvalues ---     .35694    .35771    .35850    .53271    .57649
     Eigenvalues ---     .577651000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.79582794D-03.
 Quartic linear search produced a step of   .13396.
 Maximum step size (    .424) exceeded in Quadratic search.
    -- Step size scaled by    .928
 Iteration  1 RMS(Cart)=   .08513479 RMS(Int)=   .00558470
 Iteration  2 RMS(Cart)=   .00494823 RMS(Int)=   .00141797
 Iteration  3 RMS(Cart)=   .00057640 RMS(Int)=   .00125239
 Iteration  4 RMS(Cart)=   .00009478 RMS(Int)=   .00124943
 Iteration  5 RMS(Cart)=   .00001146 RMS(Int)=   .00124999
 Iteration  6 RMS(Cart)=   .00000194 RMS(Int)=   .00124994
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80314    .00505    .00106    .00860    .00966   1.81280
    R2        1.80757    .00623    .00165    .01047    .01212   1.81969
    R3        4.42804    .00349    .00626    .24209    .24835   4.67639
    R4        2.58007   -.00148   -.02306    .00931   -.01375   2.56632
    R5        1.95180   -.01663   -.01224   -.04022   -.05246   1.89934
    R6        1.96090   -.01585   -.01135   -.03871   -.05006   1.91084
    R7        1.95237   -.01600   -.01216   -.03848   -.05065   1.90173
    R8        1.96104   -.01528   -.01133   -.03707   -.04840   1.91264
    A1        1.84108   -.00768   -.00936   -.03691   -.04628   1.79481
    A2        2.23129    .00377    .00155    .01408    .01563   2.24693
    A3        1.64140   -.00410    .00221   -.01812   -.01580   1.62560
    A4        1.93994    .00092    .00351   -.00922   -.00581   1.93413
    A5        1.87087    .00251   -.00680    .03346    .02636   1.89723
    A6        2.15223   -.00011    .00270   -.01140   -.00899   2.14324
    A7        1.93444    .00634   -.00003    .05497    .05467   1.98911
    A8        1.89548   -.00428   -.00250   -.03301   -.03667   1.85881
    A9        1.86079    .00689   -.00822    .06565    .05517   1.91596
   A10        1.91889    .01080   -.00209    .08183    .07762   1.99651
   A11        1.89504   -.00654   -.00255   -.01004   -.01735   1.87769
    D1        2.95188    .00042    .00056    .01357    .01413   2.96601
    D2         .02560    .00201    .00413    .06673    .07082    .09642
    D3        1.94873    .00316   -.00158    .09338    .09152   2.04025
    D4       -2.03808   -.00279    .00140    .01591    .01762  -2.02045
    D5       -1.07848    .00268   -.00279    .14395    .14239   -.93610
    D6       -3.06136    .00267   -.00600    .15338    .14912  -2.91224
    D7        1.15601    .00280    .00141    .14252    .14498   1.30099
    D8        3.15369    .00088    .00662    .07580    .08097   3.23466
    D9        1.17081    .00087    .00341    .08523    .08770   1.25852
   D10        -.89500    .00099    .01082    .07437    .08357   -.81143
         Item               Value     Threshold  Converged?
 Maximum Force             .016625      .000450     NO 
 RMS     Force             .007204      .000300     NO 
 Maximum Displacement      .200895      .001800     NO 
 RMS     Displacement      .083896      .001200     NO 
 Predicted change in Energy=-2.909045D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.594538    -.333136   -2.823635
    2          8           -.729903    -.278254   -1.875527
    3          1            .166725    -.329429   -1.528115
    4          7            .955708     .058647     .785052
    5          7           -.304341     .205663    1.269749
    6          1           1.354109    -.779130    1.171847
    7          1           1.581151     .814183    1.030942
    8          1           -.793608     .906947     .739129
    9          1           -.348504     .473779    2.244718
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .959293    .000000
  3  H    1.502633    .962941    .000000
  4  N    3.947072   3.167565   2.474639    .000000
  5  N    4.138878   3.210614   2.887260   1.358039    .000000
  6  H    4.467662   3.725651   2.983606   1.005089   1.931284
  7  H    4.572497   3.870653   3.139622   1.011175   1.995597
  8  H    3.777660   2.871443   2.755224   1.944693   1.006350
  9  H    5.138077   4.205643   3.891641   2.000982   1.012127
              6          7          8          9
  6  H     .000000
  7  H    1.615564    .000000
  8  H    2.764560   2.394419    .000000
  9  H    2.370596   2.304928   1.628665    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.897612     .287591     .120786
    2          8          -2.038455    -.112380    -.027931
    3          1          -1.444399     .645348    -.013714
    4          7           1.029642     .672801     .033225
    5          7           1.121553    -.675469    -.100895
    6          1           1.397863    1.105034    -.796106
    7          1           1.558636    1.045298     .810328
    8          1            .570921   -1.126725     .610381
    9          1           2.063870   -1.038837    -.034547
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.3322059      4.1995000      3.6986804
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.0258232974 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.89D-01 DiagD=T ESCF=     97.723387 Diff= 5.44D+00 RMSDP= 3.69D-01.
 It=  2 PL= 7.44D-02 DiagD=T ESCF=    -12.339237 Diff=-1.10D+01 RMSDP= 1.37D-02.
 It=  3 PL= 2.70D-02 DiagD=F ESCF=    -18.207038 Diff=-5.87D-01 RMSDP= 8.01D-03.
 It=  4 PL= 9.36D-03 DiagD=F ESCF=    -19.334879 Diff=-1.13D-01 RMSDP= 1.58D-03.
 It=  5 PL= 5.36D-03 DiagD=F ESCF=    -18.986049 Diff= 3.49D-02 RMSDP= 8.88D-04.
 It=  6 PL= 3.10D-03 DiagD=F ESCF=    -19.000440 Diff=-1.44D-03 RMSDP= 1.30D-03.
 It=  7 PL= 1.73D-04 DiagD=F ESCF=    -19.019688 Diff=-1.92D-03 RMSDP= 4.99D-05.
 It=  8 PL= 7.87D-05 DiagD=F ESCF=    -19.008509 Diff= 1.12D-03 RMSDP= 2.65D-05.
 It=  9 PL= 4.04D-05 DiagD=F ESCF=    -19.008522 Diff=-1.36D-06 RMSDP= 3.26D-05.
 It= 10 PL= 1.40D-05 DiagD=F ESCF=    -19.008535 Diff=-1.30D-06 RMSDP= 2.66D-06.
 It= 11 PL= 8.33D-06 DiagD=F ESCF=    -19.008529 Diff= 6.49D-07 RMSDP= 1.50D-06.
 Energy=    -.069856416463 NIter=  12.
 Dipole moment=   .729588   .679221   .599944
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000633855    -.000256679    -.001764805
    2          8            .000814603     .001370249    -.000288535
    3          1           -.001654346    -.000573546     .001436226
    4          7           -.002761786     .005211230    -.000807547
    5          7            .000770816    -.005844055     .002651448
    6          1            .000173478    -.005237631     .000798053
    7          1            .000925385     .002850481     .002167169
    8          1            .000097359     .000131635    -.004566277
    9          1            .002268345     .002348316     .000374269
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .005844055 RMS      .002449525
 Internal  Forces:  Max      .004741663 RMS      .002032320

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3
 Trust test= 1.46D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01
     Eigenvalues ---     .00229    .00289    .00523    .01688    .03932
     Eigenvalues ---     .06861    .08072    .09357    .12427    .15506
     Eigenvalues ---     .16000    .16441    .18436    .24771    .35130
     Eigenvalues ---     .35727    .35822    .38480    .49884    .57628
     Eigenvalues ---     .577881000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.58161239D-03.
 Quartic linear search produced a step of   .01501.
 Iteration  1 RMS(Cart)=   .09888883 RMS(Int)=   .00825914
 Iteration  2 RMS(Cart)=   .00789055 RMS(Int)=   .00148979
 Iteration  3 RMS(Cart)=   .00133959 RMS(Int)=   .00029057
 Iteration  4 RMS(Cart)=   .00026123 RMS(Int)=   .00013328
 Iteration  5 RMS(Cart)=   .00004327 RMS(Int)=   .00012477
 Iteration  6 RMS(Cart)=   .00000874 RMS(Int)=   .00012447
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81280    .00167    .00014    .00305    .00319   1.81599
    R2        1.81969    .00063    .00018    .00136    .00154   1.82123
    R3        4.67639    .00096    .00373    .20324    .20696   4.88335
    R4        2.56632   -.00382   -.00021   -.00711   -.00731   2.55901
    R5        1.89934    .00474   -.00079    .01193    .01114   1.91048
    R6        1.91084    .00323   -.00075    .00793    .00718   1.91802
    R7        1.90173    .00245   -.00076    .00592    .00516   1.90689
    R8        1.91264    .00088   -.00073    .00175    .00102   1.91367
    A1        1.79481    .00157   -.00069    .00830    .00761   1.80242
    A2        2.24693    .00149    .00023    .00615    .00639   2.25331
    A3        1.62560   -.00217   -.00024   -.02033   -.02063   1.60497
    A4        1.93413    .00073   -.00009    .00622    .00600   1.94013
    A5        1.89723   -.00068    .00040   -.00528   -.00488   1.89235
    A6        2.14324    .00073   -.00013    .00357    .00330   2.14654
    A7        1.98911   -.00005    .00082   -.00232   -.00152   1.98759
    A8        1.85881    .00095   -.00055    .01318    .01256   1.87137
    A9        1.91596   -.00353    .00083   -.02251   -.02194   1.89402
   A10        1.99651   -.00290    .00116   -.01812   -.01719   1.97931
   A11        1.87769    .00277   -.00026    .00641    .00571   1.88340
    D1        2.96601    .00039    .00021    .02001    .02023   2.98624
    D2         .09642    .00074    .00106    .14511    .14618    .24261
    D3        2.04025   -.00078    .00137    .13190    .13321   2.17346
    D4       -2.02045    .00218    .00026    .16244    .16276  -1.85770
    D5        -.93610    .00103    .00214    .17448    .17673   -.75937
    D6       -2.91224    .00123    .00224    .17684    .17916  -2.73308
    D7        1.30099    .00054    .00218    .16532    .16765   1.46864
    D8        3.23466    .00208    .00122    .19549    .19660   3.43126
    D9        1.25852    .00228    .00132    .19786    .19903   1.45754
   D10        -.81143    .00159    .00125    .18633    .18752   -.62392
         Item               Value     Threshold  Converged?
 Maximum Force             .004742      .000450     NO 
 RMS     Force             .002032      .000300     NO 
 Maximum Displacement      .299072      .001800     NO 
 RMS     Displacement      .099106      .001200     NO 
 Predicted change in Energy=-8.854383D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.628101    -.341933   -2.882029
    2          8           -.756479    -.213549   -1.938353
    3          1            .123434    -.359908   -1.573446
    4          7            .976728     .037394     .833194
    5          7           -.284748     .161915    1.309580
    6          1           1.382750    -.803813    1.219982
    7          1           1.588072     .808273    1.082549
    8          1           -.813900     .735208     .669599
    9          1           -.328497     .594392    2.224210
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960983    .000000
  3  H    1.509145    .963755    .000000
  4  N    4.064757   3.278483   2.584159    .000000
  5  N    4.235722   3.303418   2.958167   1.354168    .000000
  6  H    4.591661   3.860025   3.096155   1.010984   1.929044
  7  H    4.685326   3.958142   3.250249   1.014975   1.994186
  8  H    3.716022   2.775761   2.666294   1.928745   1.009080
  9  H    5.200014   4.261791   3.941716   1.987155   1.012669
              6          7          8          9
  6  H     .000000
  7  H    1.630910    .000000
  8  H    2.738025   2.438306    .000000
  9  H    2.427307   2.241065   1.634705    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.962390    -.317000     .050407
    2          8           2.099571     .102570    -.004302
    3          1           1.494487    -.644234    -.074878
    4          7          -1.087315    -.666063     .033274
    5          7          -1.151333     .678076    -.118268
    6          1          -1.483412   -1.099606    -.789669
    7          1          -1.603922   -1.014287     .834542
    8          1           -.447117    1.100620     .468059
    9          1          -2.048458    1.069853     .140915
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.6318618      3.9573731      3.5114095
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.5859801579 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.32D+00 DiagD=T ESCF=   1018.369387 Diff= 9.75D+01 RMSDP= 3.69D-01.
 It=  2 PL= 3.89D-01 DiagD=T ESCF=    314.316949 Diff=-7.04D+01 RMSDP= 1.28D-01.
 It=  3 PL= 2.61D-01 DiagD=T ESCF=     44.542571 Diff=-2.70D+01 RMSDP= 9.69D-02.
 It=  4 PL= 5.14D-02 DiagD=T ESCF=    -87.386533 Diff=-1.32D+01 RMSDP= 1.84D-02.
 It=  5 PL= 2.35D-02 DiagD=F ESCF=    -19.217565 Diff= 6.82D+00 RMSDP= 3.65D-03.
 It=  6 PL= 8.14D-03 DiagD=F ESCF=    -19.472802 Diff=-2.55D-02 RMSDP= 2.68D-03.
 It=  7 PL= 3.23D-03 DiagD=F ESCF=    -19.586091 Diff=-1.13D-02 RMSDP= 4.76D-04.
 It=  8 PL= 2.11D-03 DiagD=F ESCF=    -19.552369 Diff= 3.37D-03 RMSDP= 3.12D-04.
 It=  9 PL= 1.30D-03 DiagD=F ESCF=    -19.554217 Diff=-1.85D-04 RMSDP= 4.90D-04.
 It= 10 PL= 7.47D-05 DiagD=F ESCF=    -19.556991 Diff=-2.77D-04 RMSDP= 1.43D-05.
 It= 11 PL= 3.91D-05 DiagD=F ESCF=    -19.555323 Diff= 1.67D-04 RMSDP= 7.51D-06.
 It= 12 PL= 2.26D-05 DiagD=F ESCF=    -19.555324 Diff=-1.14D-07 RMSDP= 9.81D-06.
 It= 13 PL= 2.79D-06 DiagD=F ESCF=    -19.555325 Diff=-1.19D-07 RMSDP= 6.81D-07.
 Energy=    -.071865891556 NIter=  14.
 Dipole moment=  -.595484  -.664907   .548157
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000142993    -.000184831     .000086229
    2          8            .001190568     .001164160    -.000000793
    3          1           -.001951559    -.000195703     .000771174
    4          7            .006364745     .001138651    -.002852922
    5          7           -.002566207    -.001963011     .003768172
    6          1           -.000303517    -.000282712    -.000015495
    7          1           -.000839884    -.000996973     .001094554
    8          1           -.001362223    -.000366162    -.002523115
    9          1           -.000388931     .001686582    -.000327804
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .006364745 RMS      .001889433
 Internal  Forces:  Max      .004285464 RMS      .001368017

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   4 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4
 Trust test= 2.27D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---     .00136    .00289    .00501    .01684    .04158
     Eigenvalues ---     .06835    .08132    .09097    .12276    .15212
     Eigenvalues ---     .16000    .16411    .18567    .24934    .35086
     Eigenvalues ---     .35747    .35816    .39694    .56480    .57690
     Eigenvalues ---     .577721000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.40755580D-03.
 Quartic linear search produced a step of  1.19661.
 Iteration  1 RMS(Cart)=   .21446854 RMS(Int)=   .03884833
 Iteration  2 RMS(Cart)=   .03553510 RMS(Int)=   .01401458
 Iteration  3 RMS(Cart)=   .01274769 RMS(Int)=   .00537608
 Iteration  4 RMS(Cart)=   .00519760 RMS(Int)=   .00214865
 Iteration  5 RMS(Cart)=   .00187956 RMS(Int)=   .00092325
 Iteration  6 RMS(Cart)=   .00075456 RMS(Int)=   .00056846
 Iteration  7 RMS(Cart)=   .00026981 RMS(Int)=   .00050230
 Iteration  8 RMS(Cart)=   .00010456 RMS(Int)=   .00049049
 Iteration  9 RMS(Cart)=   .00004010 RMS(Int)=   .00048916
 Iteration 10 RMS(Cart)=   .00001429 RMS(Int)=   .00048895
 Iteration 11 RMS(Cart)=   .00000592 RMS(Int)=   .00048892
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81599   -.00008    .00382    .00027    .00409   1.82008
    R2        1.82123   -.00084    .00184   -.00125    .00059   1.82183
    R3        4.88335   -.00062    .24765   -.32553   -.07787   4.80548
    R4        2.55901    .00429   -.00875    .01055    .00180   2.56080
    R5        1.91048    .00011    .01333   -.01201    .00132   1.91180
    R6        1.91802   -.00099    .00859   -.01599   -.00740   1.91062
    R7        1.90689    .00211    .00618   -.00043    .00575   1.91264
    R8        1.91367    .00044    .00123   -.00719   -.00596   1.90771
    A1        1.80242    .00016    .00910   -.00855    .00056   1.80297
    A2        2.25331   -.00026    .00764   -.00135    .00630   2.25961
    A3        1.60497   -.00356   -.02469   -.04338   -.06839   1.53658
    A4        1.94013    .00157    .00718    .02598    .03194   1.97206
    A5        1.89235    .00012   -.00584   -.00445   -.00983   1.88252
    A6        2.14654    .00101    .00395    .01045    .01321   2.15975
    A7        1.98759    .00083   -.00182    .00499    .00309   1.99068
    A8        1.87137   -.00029    .01503    .00053    .01481   1.88618
    A9        1.89402   -.00057   -.02625   -.00133   -.02798   1.86604
   A10        1.97931    .00054   -.02057    .01490   -.00605   1.97327
   A11        1.88340    .00013    .00683   -.00278    .00332   1.88672
    D1        2.98624    .00039    .02420    .03097    .05518   3.04142
    D2         .24261    .00054    .17492    .14309    .31842    .56102
    D3        2.17346   -.00056    .15940    .12448    .28286   2.45632
    D4       -1.85770    .00182    .19476    .16589    .36126  -1.49643
    D5        -.75937    .00146    .21148    .18054    .39224   -.36713
    D6       -2.73308    .00110    .21438    .16990    .38411  -2.34897
    D7        1.46864    .00086    .20061    .16918    .37032   1.83896
    D8        3.43126    .00134    .23525    .17550    .41059   3.84185
    D9        1.45754    .00098    .23816    .16485    .40246   1.86000
   D10        -.62392    .00075    .22438    .16414    .38867   -.23525
         Item               Value     Threshold  Converged?
 Maximum Force             .004285      .000450     NO 
 RMS     Force             .001368      .000300     NO 
 Maximum Displacement      .731100      .001800     NO 
 RMS     Displacement      .214863      .001200     NO 
 Predicted change in Energy=-1.055951D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.682543    -.317433   -2.788583
    2          8           -.735990    -.015842   -1.875435
    3          1            .067946    -.369265   -1.477680
    4          7           1.015496     .000128     .853047
    5          7           -.258193     .105184    1.303634
    6          1           1.418110    -.837292    1.253214
    7          1           1.606448     .781922    1.101666
    8          1           -.834975     .336934     .504879
    9          1           -.374259     .831110    1.995504
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .963147    .000000
  3  H    1.511419    .964070    .000000
  4  N    4.030590   3.242310   2.542949    .000000
  5  N    4.135809   3.217051   2.840277   1.355120    .000000
  6  H    4.584661   3.886305   3.082169   1.011683   1.923745
  7  H    4.645654   3.871250   3.216402   1.011058   1.993904
  8  H    3.361298   2.408349   2.290092   1.912826   1.012124
  9  H    4.929673   3.978988   3.701276   1.981706   1.009516
              6          7          8          9
  6  H     .000000
  7  H    1.637160    .000000
  8  H    2.648623   2.552394    .000000
  9  H    2.558739   2.173607   1.636591    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.898842    -.341027    -.122547
    2          8           2.044318     .067882     .051338
    3          1           1.414912    -.615764    -.205388
    4          7          -1.116610    -.653747     .032393
    5          7          -1.106211     .690588    -.137916
    6          1          -1.582416   -1.064117    -.766434
    7          1          -1.597766    -.959722     .867322
    8          1           -.172312    1.008821     .087813
    9          1          -1.756054    1.170867     .467195
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.7492092      4.1399156      3.6644806
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.1518720372 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.81D-01 DiagD=T ESCF=    119.526152 Diff= 7.62D+00 RMSDP= 3.69D-01.
 It=  2 PL= 7.14D-02 DiagD=T ESCF=     -7.476986 Diff=-1.27D+01 RMSDP= 1.98D-02.
 It=  3 PL= 2.22D-02 DiagD=F ESCF=    -17.829260 Diff=-1.04D+00 RMSDP= 1.37D-02.
 It=  4 PL= 7.84D-03 DiagD=F ESCF=    -21.015395 Diff=-3.19D-01 RMSDP= 2.51D-03.
 It=  5 PL= 4.04D-03 DiagD=F ESCF=    -20.137614 Diff= 8.78D-02 RMSDP= 1.31D-03.
 3-point extrapolation.
 It=  6 PL= 2.30D-03 DiagD=F ESCF=    -20.172137 Diff=-3.45D-03 RMSDP= 1.66D-03.
 It=  7 PL= 1.45D-02 DiagD=F ESCF=    -20.376081 Diff=-2.04D-02 RMSDP= 3.36D-03.
 It=  8 PL= 6.11D-03 DiagD=F ESCF=    -20.083379 Diff= 2.93D-02 RMSDP= 1.89D-03.
 It=  9 PL= 3.55D-03 DiagD=F ESCF=    -20.155115 Diff=-7.17D-03 RMSDP= 2.47D-03.
 It= 10 PL= 1.25D-04 DiagD=F ESCF=    -20.232596 Diff=-7.75D-03 RMSDP= 8.33D-05.
 It= 11 PL= 1.15D-04 DiagD=F ESCF=    -20.186996 Diff= 4.56D-03 RMSDP= 4.84D-05.
 It= 12 PL= 6.04D-05 DiagD=F ESCF=    -20.187044 Diff=-4.72D-06 RMSDP= 5.58D-05.
 It= 13 PL= 1.04D-05 DiagD=F ESCF=    -20.187084 Diff=-4.00D-06 RMSDP= 1.98D-06.
 It= 14 PL= 5.32D-06 DiagD=F ESCF=    -20.187061 Diff= 2.22D-06 RMSDP= 1.19D-06.
 It= 15 PL= 3.03D-06 DiagD=F ESCF=    -20.187061 Diff=-2.83D-09 RMSDP= 1.46D-06.
 Energy=    -.074187527990 NIter=  16.
 Dipole moment=  -.331111  -.584672   .333147
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000515375     .000661445     .001907399
    2          8            .001435843    -.000643988    -.000839571
    3          1           -.001231756     .000273138    -.001070885
    4          7            .010726835    -.002371107    -.005302076
    5          7           -.006567841    -.000816850     .002600642
    6          1            .000977855     .001254097     .001464059
    7          1           -.001005006    -.000913836     .001751225
    8          1           -.003203956     .001058662    -.000336414
    9          1           -.000616600     .001498438    -.000174379
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .010726835 RMS      .002939936
 Internal  Forces:  Max      .010593948 RMS      .002347824

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   5 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  5
 Trust test= 2.20D+00 RLast= 1.12D+00 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00136    .00289    .00501    .01684    .04340
     Eigenvalues ---     .07095    .07800    .09183    .11837    .15225
     Eigenvalues ---     .16000    .16413    .18507    .24935    .35087
     Eigenvalues ---     .35747    .35816    .39680    .56473    .57690
     Eigenvalues ---     .577721000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.25921775D-04.
 Quartic linear search produced a step of   .16257.
 Iteration  1 RMS(Cart)=   .03773562 RMS(Int)=   .00060545
 Iteration  2 RMS(Cart)=   .00055541 RMS(Int)=   .00019874
 Iteration  3 RMS(Cart)=   .00002191 RMS(Int)=   .00019714
 Iteration  4 RMS(Cart)=   .00000118 RMS(Int)=   .00019713
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82008   -.00204    .00066   -.00523   -.00456   1.81552
    R2        1.82183   -.00120    .00010   -.00322   -.00312   1.81870
    R3        4.80548    .00008   -.01266    .13042    .11776   4.92323
    R4        2.56080    .01059    .00029    .02756    .02785   2.58865
    R5        1.91180   -.00007    .00021    .00232    .00254   1.91434
    R6        1.91062   -.00086   -.00120    .00080   -.00040   1.91022
    R7        1.91264    .00233    .00094    .00883    .00976   1.92240
    R8        1.90771    .00103   -.00097    .00613    .00516   1.91287
    A1        1.80297    .00067    .00009    .00612    .00621   1.80918
    A2        2.25961   -.00198    .00102   -.01073   -.00971   2.24990
    A3        1.53658   -.00135   -.01112    .00139   -.00971   1.52687
    A4        1.97206    .00166    .00519    .02109    .02590   1.99796
    A5        1.88252    .00068   -.00160   -.00351   -.00505   1.87747
    A6        2.15975    .00102    .00215    .01173    .01336   2.17311
    A7        1.99068   -.00106    .00050   -.02364   -.02314   1.96754
    A8        1.88618   -.00104    .00241   -.00968   -.00789   1.87829
    A9        1.86604    .00365   -.00455    .01853    .01398   1.88001
   A10        1.97327   -.00037   -.00098   -.01301   -.01400   1.95927
   A11        1.88672   -.00181    .00054   -.01644   -.01592   1.87081
    D1        3.04142    .00030    .00897    .01189    .02086   3.06227
    D2         .56102   -.00068    .05176   -.03562    .01617    .57720
    D3        2.45632   -.00035    .04599   -.03660    .00897   2.46529
    D4       -1.49643    .00130    .05873   -.01095    .04816  -1.44827
    D5        -.36713    .00059    .06377   -.02757    .03613   -.33100
    D6       -2.34897   -.00078    .06244   -.04994    .01255  -2.33642
    D7        1.83896    .00072    .06020   -.02033    .03990   1.87886
    D8        3.84185    .00065    .06675   -.01185    .05482   3.89666
    D9        1.86000   -.00072    .06543   -.03422    .03124   1.89124
   D10        -.23525    .00078    .06319   -.00462    .05859   -.17666
         Item               Value     Threshold  Converged?
 Maximum Force             .010594      .000450     NO 
 RMS     Force             .002348      .000300     NO 
 Maximum Displacement      .072717      .001800     NO 
 RMS     Displacement      .037676      .001200     NO 
 Predicted change in Energy=-3.911379D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.736689    -.351716   -2.838412
    2          8           -.761300    -.039058   -1.930312
    3          1            .036624    -.410043   -1.540527
    4          7           1.014896    -.043448     .846099
    5          7           -.275595     .063511    1.292978
    6          1           1.416535    -.872759    1.266990
    7          1           1.588050     .744481    1.115298
    8          1           -.865663     .266119     .489455
    9          1           -.392153     .825224    1.949371
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960733    .000000
  3  H    1.511926    .962416    .000000
  4  N    4.091296   3.295960   2.605263    .000000
  5  N    4.177728   3.261292   2.889721   1.369857    .000000
  6  H    4.664996   3.957368   3.162343   1.013025   1.934058
  7  H    4.715706   3.925445   3.285309   1.010844   1.992099
  8  H    3.387190   2.441167   2.322099   1.938951   1.017291
  9  H    4.942343   3.991890   3.726811   1.987860   1.012246
              6          7          8          9
  6  H     .000000
  7  H    1.633369    .000000
  8  H    2.666465   2.577056    .000000
  9  H    2.572964   2.150209   1.633452    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.932545    -.326357    -.137542
    2          8           2.074606     .060218     .056128
    3          1           1.451776    -.622057    -.213739
    4          7          -1.141588    -.660109     .032052
    5          7          -1.117516     .698535    -.141195
    6          1          -1.632259   -1.060574    -.758574
    7          1          -1.633392    -.938346     .870214
    8          1           -.170733    1.018186     .049346
    9          1          -1.731060    1.178415     .505274
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.3670461      4.0187188      3.5642049
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.7410159974 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.48D-01 DiagD=T ESCF=     93.498298 Diff= 5.01D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.87D-02 DiagD=T ESCF=    -14.467059 Diff=-1.08D+01 RMSDP= 1.26D-02.
 It=  3 PL= 2.05D-02 DiagD=F ESCF=    -19.796955 Diff=-5.33D-01 RMSDP= 5.42D-03.
 It=  4 PL= 5.97D-03 DiagD=F ESCF=    -20.412128 Diff=-6.15D-02 RMSDP= 1.08D-03.
 It=  5 PL= 3.34D-03 DiagD=F ESCF=    -20.256591 Diff= 1.56D-02 RMSDP= 5.95D-04.
 3-point extrapolation.
 It=  6 PL= 1.90D-03 DiagD=F ESCF=    -20.263288 Diff=-6.70D-04 RMSDP= 7.96D-04.
 It=  7 PL= 1.01D-02 DiagD=F ESCF=    -20.290751 Diff=-2.75D-03 RMSDP= 1.32D-03.
 It=  8 PL= 4.28D-03 DiagD=F ESCF=    -20.250264 Diff= 4.05D-03 RMSDP= 7.59D-04.
 It=  9 PL= 2.46D-03 DiagD=F ESCF=    -20.261105 Diff=-1.08D-03 RMSDP= 1.04D-03.
 It= 10 PL= 7.60D-05 DiagD=F ESCF=    -20.273990 Diff=-1.29D-03 RMSDP= 2.06D-05.
 It= 11 PL= 3.45D-05 DiagD=F ESCF=    -20.266532 Diff= 7.46D-04 RMSDP= 1.00D-05.
 It= 12 PL= 1.69D-05 DiagD=F ESCF=    -20.266534 Diff=-2.01D-07 RMSDP= 9.28D-06.
 It= 13 PL= 2.73D-06 DiagD=F ESCF=    -20.266535 Diff=-1.17D-07 RMSDP= 6.14D-07.
 Energy=    -.074479593335 NIter=  14.
 Dipole moment=  -.298025  -.561001   .312514
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000117632    -.000215337     .000164596
    2          8           -.000333359     .000830302     .001183193
    3          1            .000043632    -.000223211    -.000493213
    4          7           -.005285046     .000053099    -.000567688
    5          7            .003896496     .000009976    -.001865302
    6          1           -.000587040     .001743280     .000763483
    7          1           -.000043905    -.000950913     .000869766
    8          1            .002385875    -.000775723     .001219042
    9          1           -.000194286    -.000471472    -.001273876
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .005285046 RMS      .001549120
 Internal  Forces:  Max      .006458321 RMS      .001638324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   6 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  5  6
 Trust test= 7.47D-01 RLast= 1.75D-01 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00119    .00278    .00591    .01660    .04231
     Eigenvalues ---     .05723    .07420    .09111    .11815    .15294
     Eigenvalues ---     .16310    .17308    .18839    .24069    .35203
     Eigenvalues ---     .35755    .36091    .40133    .57292    .57679
     Eigenvalues ---     .757131000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.44630357D-04.
 Quartic linear search produced a step of  -.14098.
 Iteration  1 RMS(Cart)=   .10857742 RMS(Int)=   .00706118
 Iteration  2 RMS(Cart)=   .00653459 RMS(Int)=   .00116779
 Iteration  3 RMS(Cart)=   .00108488 RMS(Int)=   .00034510
 Iteration  4 RMS(Cart)=   .00017440 RMS(Int)=   .00029439
 Iteration  5 RMS(Cart)=   .00002876 RMS(Int)=   .00029275
 Iteration  6 RMS(Cart)=   .00000489 RMS(Int)=   .00029271
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81552   -.00008    .00064   -.00136   -.00072   1.81480
    R2        1.81870   -.00013    .00044   -.00089   -.00045   1.81825
    R3        4.92323   -.00077   -.01660   -.09191   -.10851   4.81472
    R4        2.58865   -.00646   -.00393    .00717    .00324   2.59190
    R5        1.91434   -.00134   -.00036   -.00078   -.00113   1.91321
    R6        1.91022   -.00053    .00006   -.00358   -.00352   1.90670
    R7        1.92240   -.00250   -.00138    .00064   -.00073   1.92167
    R8        1.91287   -.00116   -.00073   -.00265   -.00338   1.90949
    A1        1.80918   -.00043   -.00088    .00288    .00201   1.81119
    A2        2.24990   -.00228    .00137   -.01109   -.00972   2.24018
    A3        1.52687   -.00267    .00137   -.04105   -.03960   1.48727
    A4        1.99796    .00162   -.00365    .03879    .03453   2.03249
    A5        1.87747   -.00017    .00071   -.00811   -.00702   1.87045
    A6        2.17311    .00084   -.00188    .01739    .01471   2.18782
    A7        1.96754    .00081    .00326   -.01458   -.01120   1.95634
    A8        1.87829   -.00082    .00111   -.00673   -.00625   1.87204
    A9        1.88001   -.00210   -.00197   -.00356   -.00559   1.87443
   A10        1.95927    .00055    .00197   -.00907   -.00715   1.95212
   A11        1.87081    .00042    .00224   -.01231   -.01017   1.86064
    D1        3.06227    .00028   -.00294    .04380    .04086   3.10314
    D2         .57720    .00018   -.00228    .08262    .08053    .65773
    D3        2.46529   -.00108   -.00127    .05860    .05663   2.52193
    D4       -1.44827    .00093   -.00679    .12635    .12008  -1.32820
    D5        -.33100    .00037   -.00509    .17101    .16585   -.16515
    D6       -2.33642   -.00044   -.00177    .14444    .14263  -2.19379
    D7        1.87886    .00020   -.00563    .16656    .16114   2.04000
    D8        3.89666    .00086   -.00773    .19357    .18571   4.08238
    D9        1.89124    .00005   -.00440    .16699    .16250   2.05374
   D10        -.17666    .00069   -.00826    .18912    .18100    .00434
         Item               Value     Threshold  Converged?
 Maximum Force             .006458      .000450     NO 
 RMS     Force             .001638      .000300     NO 
 Maximum Displacement      .322234      .001800     NO 
 RMS     Displacement      .108668      .001200     NO 
 Predicted change in Energy=-2.610294D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.781575    -.321963   -2.750273
    2          8           -.741434     .036897   -1.860393
    3          1            .026838    -.394528   -1.473851
    4          7           1.029052    -.058611     .844386
    5          7           -.271756     .051890    1.264980
    6          1           1.418691    -.879645    1.290579
    7          1           1.588482     .731109    1.129734
    8          1           -.856682     .100750     .434578
    9          1           -.429151     .906997    1.779808
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960353    .000000
  3  H    1.512630    .962177    .000000
  4  N    4.033522   3.234126   2.547841    .000000
  5  N    4.064719   3.160503   2.790993   1.371572    .000000
  6  H    4.634724   3.928717   3.132837   1.012425   1.930291
  7  H    4.666967   3.853738   3.237969   1.008981   1.984972
  8  H    3.213659   2.298751   2.160558   1.936319   1.016903
  9  H    4.707035   3.755750   3.533863   1.983373   1.010460
              6          7          8          9
  6  H     .000000
  7  H    1.627645    .000000
  8  H    2.621304   2.619049    .000000
  9  H    2.616477   2.127058   1.625564    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.868205    -.315938    -.194598
    2          8           2.015356     .034612     .073807
    3          1           1.387387    -.620073    -.246857
    4          7          -1.145129    -.650245     .030532
    5          7          -1.065034     .708144    -.141441
    6          1          -1.679562   -1.018842    -.746335
    7          1          -1.636900    -.897308     .876206
    8          1           -.080179     .960209    -.116602
    9          1          -1.510659    1.209759     .614091
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.4285887      4.2308115      3.7417463
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.2826840987 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.22D-01 DiagD=T ESCF=     97.906766 Diff= 5.45D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.88D-02 DiagD=T ESCF=    -13.422240 Diff=-1.11D+01 RMSDP= 1.41D-02.
 It=  3 PL= 2.06D-02 DiagD=F ESCF=    -19.586913 Diff=-6.16D-01 RMSDP= 7.27D-03.
 It=  4 PL= 5.48D-03 DiagD=F ESCF=    -20.590781 Diff=-1.00D-01 RMSDP= 1.42D-03.
 It=  5 PL= 3.03D-03 DiagD=F ESCF=    -20.336356 Diff= 2.54D-02 RMSDP= 7.52D-04.
 3-point extrapolation.
 It=  6 PL= 1.70D-03 DiagD=F ESCF=    -20.347596 Diff=-1.12D-03 RMSDP= 9.39D-04.
 It=  7 PL= 1.10D-02 DiagD=F ESCF=    -20.425428 Diff=-7.78D-03 RMSDP= 2.08D-03.
 It=  8 PL= 4.76D-03 DiagD=F ESCF=    -20.315002 Diff= 1.10D-02 RMSDP= 1.14D-03.
 It=  9 PL= 2.71D-03 DiagD=F ESCF=    -20.340889 Diff=-2.59D-03 RMSDP= 1.46D-03.
 It= 10 PL= 1.72D-04 DiagD=F ESCF=    -20.367814 Diff=-2.69D-03 RMSDP= 4.05D-05.
 It= 11 PL= 8.56D-05 DiagD=F ESCF=    -20.352448 Diff= 1.54D-03 RMSDP= 2.03D-05.
 It= 12 PL= 4.45D-05 DiagD=F ESCF=    -20.352457 Diff=-8.22D-07 RMSDP= 2.28D-05.
 It= 13 PL= 5.94D-06 DiagD=F ESCF=    -20.352463 Diff=-6.62D-07 RMSDP= 9.97D-07.
 It= 14 PL= 3.20D-06 DiagD=F ESCF=    -20.352460 Diff= 3.52D-07 RMSDP= 5.25D-07.
 Energy=    -.074795367227 NIter=  15.
 Dipole moment=  -.192511  -.515151   .210653
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000129398    -.000345221    -.000088227
    2          8           -.000817984     .000849632     .000995759
    3          1            .000899767    -.000574528    -.002261006
    4          7           -.004239796    -.000363767    -.000522682
    5          7            .001988577    -.000302098    -.001174899
    6          1           -.000003424     .000593508     .000850495
    7          1            .000880957     .000217678     .000790479
    8          1            .001152786    -.000337136     .001459917
    9          1            .000009720     .000261932    -.000049836
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .004239796 RMS      .001198063
 Internal  Forces:  Max      .002946764 RMS      .000880407

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   7 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  5  6  7
 Trust test= 1.21D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00124    .00239    .00789    .01622    .04235
     Eigenvalues ---     .05002    .07908    .09237    .11575    .15635
     Eigenvalues ---     .16456    .17704    .19034    .23426    .35220
     Eigenvalues ---     .35755    .36375    .40106    .57372    .57702
     Eigenvalues ---     .811051000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.93057961D-04.
 Quartic linear search produced a step of  -.07132.
 Iteration  1 RMS(Cart)=   .05905289 RMS(Int)=   .00208268
 Iteration  2 RMS(Cart)=   .00200312 RMS(Int)=   .00022050
 Iteration  3 RMS(Cart)=   .00018398 RMS(Int)=   .00011778
 Iteration  4 RMS(Cart)=   .00001607 RMS(Int)=   .00011657
 Iteration  5 RMS(Cart)=   .00000151 RMS(Int)=   .00011655
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81480    .00021    .00005   -.00177   -.00172   1.81309
    R2        1.81825    .00041    .00003   -.00115   -.00112   1.81713
    R3        4.81472    .00116    .00774    .14167    .14941   4.96413
    R4        2.59190   -.00295   -.00023    .00565    .00542   2.59732
    R5        1.91321   -.00011    .00008    .00002    .00010   1.91330
    R6        1.90670    .00088    .00025    .00075    .00100   1.90769
    R7        1.92167   -.00187    .00005   -.00113   -.00108   1.92059
    R8        1.90949    .00019    .00024    .00179    .00203   1.91152
    A1        1.81119   -.00051   -.00014    .00060    .00046   1.81164
    A2        2.24018   -.00152    .00069   -.01565   -.01496   2.22522
    A3        1.48727    .00152    .00282   -.01717   -.01426   1.47301
    A4        2.03249    .00042   -.00246    .03228    .02962   2.06211
    A5        1.87045   -.00076    .00050   -.01014   -.00958   1.86087
    A6        2.18782   -.00028   -.00105    .01071    .00941   2.19724
    A7        1.95634   -.00035    .00080   -.01305   -.01224   1.94410
    A8        1.87204   -.00039    .00045   -.01325   -.01321   1.85883
    A9        1.87443   -.00017    .00040    .00128    .00168   1.87610
   A10        1.95212   -.00010    .00051   -.00378   -.00327   1.94885
   A11        1.86064    .00012    .00073   -.00723   -.00650   1.85413
    D1        3.10314    .00027   -.00291    .04304    .04013   3.14326
    D2         .65773    .00010   -.00574   -.01408   -.01977    .63796
    D3        2.52193    .00003   -.00404   -.03189   -.03618   2.48575
    D4       -1.32820   -.00052   -.00856    .01248    .00411  -1.32408
    D5        -.16515    .00030   -.01183    .10969    .09783   -.06733
    D6       -2.19379   -.00055   -.01017    .08165    .07154  -2.12225
    D7        2.04000    .00059   -.01149    .11130    .09978   2.13978
    D8        4.08238    .00032   -.01325    .11975    .10647   4.18885
    D9        2.05374   -.00054   -.01159    .09171    .08018   2.13392
   D10         .00434    .00061   -.01291    .12136    .10842    .11277
         Item               Value     Threshold  Converged?
 Maximum Force             .002947      .000450     NO 
 RMS     Force             .000880      .000300     NO 
 Maximum Displacement      .155773      .001800     NO 
 RMS     Displacement      .058992      .001200     NO 
 Predicted change in Energy=-1.367950D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.841615    -.322986   -2.779472
    2          8           -.769283     .041761   -1.895017
    3          1            .004858    -.395776   -1.529080
    4          7           1.039825    -.077104     .864228
    5          7           -.268952     .039899    1.267340
    6          1           1.415943    -.891172    1.334268
    7          1           1.591234     .711120    1.170427
    8          1           -.849630     .004359     .433985
    9          1           -.447981     .937165    1.698694
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .959444    .000000
  3  H    1.511719    .961583    .000000
  4  N    4.108141   3.301581   2.626906    .000000
  5  N    4.103208   3.201693   2.843370   1.374441    .000000
  6  H    4.726760   4.009221   3.230378   1.012476   1.926200
  7  H    4.752876   3.926452   3.321016   1.009508   1.979955
  8  H    3.230096   2.330687   2.178045   1.939533   1.016332
  9  H    4.668715   3.717491   3.521409   1.984602   1.011535
              6          7          8          9
  6  H     .000000
  7  H    1.620158    .000000
  8  H    2.597173   2.645690    .000000
  9  H    2.636254   2.118622   1.622017    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.903257    -.306208    -.207024
    2          8           2.048470     .024108     .077165
    3          1           1.428895    -.638354    -.242073
    4          7          -1.183901    -.646686     .029708
    5          7          -1.070839     .712713    -.138638
    6          1          -1.743320    -.988503    -.741862
    7          1          -1.690470    -.872324     .873261
    8          1           -.080276     .931537    -.200534
    9          1          -1.422662    1.218802     .663421
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.4625841      4.0894111      3.6354582
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.9816606543 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.11D-01 DiagD=T ESCF=     93.925340 Diff= 5.06D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.86D-02 DiagD=T ESCF=    -14.398517 Diff=-1.08D+01 RMSDP= 1.29D-02.
 It=  3 PL= 2.06D-02 DiagD=F ESCF=    -19.889437 Diff=-5.49D-01 RMSDP= 5.77D-03.
 It=  4 PL= 5.13D-03 DiagD=F ESCF=    -20.570882 Diff=-6.81D-02 RMSDP= 1.11D-03.
 It=  5 PL= 2.81D-03 DiagD=F ESCF=    -20.398939 Diff= 1.72D-02 RMSDP= 5.90D-04.
 3-point extrapolation.
 It=  6 PL= 1.57D-03 DiagD=F ESCF=    -20.405705 Diff=-6.77D-04 RMSDP= 7.37D-04.
 It=  7 PL= 9.94D-03 DiagD=F ESCF=    -20.451966 Diff=-4.63D-03 RMSDP= 1.61D-03.
 It=  8 PL= 4.34D-03 DiagD=F ESCF=    -20.386254 Diff= 6.57D-03 RMSDP= 8.94D-04.
 It=  9 PL= 2.45D-03 DiagD=F ESCF=    -20.401683 Diff=-1.54D-03 RMSDP= 1.14D-03.
 It= 10 PL= 1.22D-04 DiagD=F ESCF=    -20.417778 Diff=-1.61D-03 RMSDP= 2.68D-05.
 It= 11 PL= 5.46D-05 DiagD=F ESCF=    -20.408663 Diff= 9.12D-04 RMSDP= 1.30D-05.
 It= 12 PL= 2.97D-05 DiagD=F ESCF=    -20.408666 Diff=-3.39D-07 RMSDP= 1.37D-05.
 It= 13 PL= 2.96D-06 DiagD=F ESCF=    -20.408668 Diff=-2.44D-07 RMSDP= 6.43D-07.
 It= 14 PL= 1.50D-06 DiagD=F ESCF=    -20.408667 Diff= 1.24D-07 RMSDP= 2.87D-07.
 Energy=    -.075001929747 NIter=  15.
 Dipole moment=  -.132865  -.501498   .176947
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000093505    -.000651987    -.000878383
    2          8           -.001044105     .001216763     .002098495
    3          1            .001360618    -.000546724    -.001415808
    4          7           -.005797736     .000486020     .000867661
    5          7            .001861121     .000453429    -.001156784
    6          1            .000396677    -.000678512     .000192787
    7          1            .000971542     .000706433     .000072852
    8          1            .001540919    -.000581089     .000626671
    9          1            .000617459    -.000404333    -.000407492
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .005797736 RMS      .001463931
 Internal  Forces:  Max      .004147748 RMS      .001044007

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   8 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  7  8
 Trust test= 1.51D+00 RLast= 2.86D-01 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00071    .00195    .00976    .01613    .04284
     Eigenvalues ---     .05180    .08094    .09134    .11515    .16010
     Eigenvalues ---     .16368    .18683    .19291    .23866    .35439
     Eigenvalues ---     .35753    .36092    .40690    .57596    .57876
     Eigenvalues ---     .780661000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.45173026D-04.
 Quartic linear search produced a step of   .71722.
 Iteration  1 RMS(Cart)=   .11400539 RMS(Int)=   .00969161
 Iteration  2 RMS(Cart)=   .00944645 RMS(Int)=   .00182362
 Iteration  3 RMS(Cart)=   .00185468 RMS(Int)=   .00053111
 Iteration  4 RMS(Cart)=   .00032995 RMS(Int)=   .00040361
 Iteration  5 RMS(Cart)=   .00006657 RMS(Int)=   .00039823
 Iteration  6 RMS(Cart)=   .00001254 RMS(Int)=   .00039801
 Iteration  7 RMS(Cart)=   .00000242 RMS(Int)=   .00039801
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81309    .00105   -.00123    .00082   -.00041   1.81267
    R2        1.81713    .00056   -.00080    .00016   -.00065   1.81648
    R3        4.96413    .00001    .10716    .06854    .17570   5.13983
    R4        2.59732   -.00415    .00389    .00128    .00516   2.60248
    R5        1.91330    .00078    .00007    .00345    .00352   1.91683
    R6        1.90769    .00110    .00071    .00297    .00368   1.91138
    R7        1.92059   -.00137   -.00077   -.00230   -.00308   1.91751
    R8        1.91152   -.00064    .00146   -.00120    .00026   1.91178
    A1        1.81164   -.00054    .00033   -.00286   -.00254   1.80911
    A2        2.22522   -.00208   -.01073   -.02191   -.03264   2.19258
    A3        1.47301   -.00025   -.01023   -.01959   -.02956   1.44345
    A4        2.06211    .00015    .02124    .02594    .04645   2.10856
    A5        1.86087    .00031   -.00687    .00124   -.00518   1.85569
    A6        2.19724   -.00027    .00675    .00328    .00896   2.20619
    A7        1.94410    .00031   -.00878   -.00790   -.01662   1.92748
    A8        1.85883   -.00009   -.00947   -.01029   -.02088   1.83795
    A9        1.87610   -.00143    .00120   -.00444   -.00330   1.87280
   A10        1.94885   -.00065   -.00234   -.01037   -.01276   1.93609
   A11        1.85413    .00085   -.00467   -.00303   -.00781   1.84632
    D1        3.14326    .00021    .02878    .04975    .07853   3.22179
    D2         .63796   -.00027   -.01418   -.11397   -.12783    .51013
    D3        2.48575   -.00004   -.02595   -.12162   -.14847   2.33727
    D4       -1.32408   -.00042    .00295   -.09019   -.08665  -1.41073
    D5        -.06733    .00024    .07016    .14117    .21120    .14387
    D6       -2.12225    .00014    .05131    .11961    .17104  -1.95121
    D7        2.13978   -.00010    .07156    .13529    .20697   2.34674
    D8        4.18885    .00042    .07636    .15314    .22930   4.41815
    D9        2.13392    .00032    .05751    .13158    .18915   2.32307
   D10         .11277    .00008    .07776    .14726    .22507    .33784
         Item               Value     Threshold  Converged?
 Maximum Force             .004148      .000450     NO 
 RMS     Force             .001044      .000300     NO 
 Maximum Displacement      .361668      .001800     NO 
 RMS     Displacement      .112660      .001200     NO 
 Predicted change in Energy=-1.684457D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           -.920906    -.294337   -2.773768
    2          8           -.811350     .056772   -1.887859
    3          1            .007333    -.345093   -1.584143
    4          7           1.068287    -.090324     .907286
    5          7           -.254338     .047385    1.265488
    6          1           1.416670    -.900171    1.408948
    7          1           1.610654     .690831    1.251786
    8          1           -.812754    -.162649     .444708
    9          1           -.466051    1.007448    1.504105
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .959226    .000000
  3  H    1.509773    .961240    .000000
  4  N    4.189113   3.371574   2.719880    .000000
  5  N    4.108124   3.202179   2.888409   1.377174    .000000
  6  H    4.829742   4.092523   3.354539   1.014341   1.926320
  7  H    4.856381   4.015657   3.418518   1.011457   1.972918
  8  H    3.222984   2.342864   2.195920   1.938433   1.014704
  9  H    4.494634   3.539553   3.404517   1.978759   1.011672
              6          7          8          9
  6  H     .000000
  7  H    1.610471    .000000
  8  H    2.538509   2.693086    .000000
  9  H    2.681921   2.115801   1.616061    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.926542    -.314138    -.205468
    2          8           2.066476     .005706     .074000
    3          1           1.466448    -.697874    -.188533
    4          7          -1.243980    -.631699     .028144
    5          7          -1.047901     .722449    -.128196
    6          1          -1.834156    -.925186    -.742858
    7          1          -1.784125    -.816258     .863146
    8          1           -.070525     .860735    -.363224
    9          1          -1.192831    1.211819     .745299
 ----------------------------------------------------------
 Rotational constants (GHZ):     25.7645759      3.9935192      3.5718353
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.8011796762 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.24D-01 DiagD=T ESCF=     97.432746 Diff= 5.41D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.80D-02 DiagD=T ESCF=    -13.552104 Diff=-1.11D+01 RMSDP= 1.41D-02.
 It=  3 PL= 2.01D-02 DiagD=F ESCF=    -19.760715 Diff=-6.21D-01 RMSDP= 7.20D-03.
 It=  4 PL= 5.09D-03 DiagD=F ESCF=    -20.749816 Diff=-9.89D-02 RMSDP= 1.35D-03.
 It=  5 PL= 2.66D-03 DiagD=F ESCF=    -20.499798 Diff= 2.50D-02 RMSDP= 7.00D-04.
 3-point extrapolation.
 It=  6 PL= 1.38D-03 DiagD=F ESCF=    -20.509612 Diff=-9.81D-04 RMSDP= 8.09D-04.
 It=  7 PL= 1.14D-02 DiagD=F ESCF=    -20.665057 Diff=-1.55D-02 RMSDP= 2.73D-03.
 It=  8 PL= 5.37D-03 DiagD=F ESCF=    -20.453494 Diff= 2.12D-02 RMSDP= 1.46D-03.
 It=  9 PL= 2.82D-03 DiagD=F ESCF=    -20.496107 Diff=-4.26D-03 RMSDP= 1.72D-03.
 It= 10 PL= 1.08D-04 DiagD=F ESCF=    -20.534301 Diff=-3.82D-03 RMSDP= 3.37D-05.
 It= 11 PL= 6.75D-05 DiagD=F ESCF=    -20.513509 Diff= 2.08D-03 RMSDP= 1.71D-05.
 It= 12 PL= 3.97D-05 DiagD=F ESCF=    -20.513515 Diff=-5.99D-07 RMSDP= 1.96D-05.
 It= 13 PL= 3.38D-06 DiagD=F ESCF=    -20.513520 Diff=-4.92D-07 RMSDP= 9.96D-07.
 It= 14 PL= 1.30D-06 DiagD=F ESCF=    -20.513517 Diff= 2.72D-07 RMSDP= 4.37D-07.
 Energy=    -.075387253543 NIter=  15.
 Dipole moment=  -.014670  -.525573   .139859
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000262008    -.000545357    -.001262590
    2          8           -.000779266     .000867697     .002478600
    3          1            .001724926    -.000273952    -.000587905
    4          7           -.003712071     .000875348     .002257233
    5          7            .001732096     .000967312    -.000308677
    6          1           -.000425479    -.001365789    -.001029155
    7          1            .000108360     .000883153    -.000779899
    8          1            .000757121    -.001219112    -.000487882
    9          1            .000856321    -.000189299    -.000279727
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .003712071 RMS      .001279209
 Internal  Forces:  Max      .003537040 RMS      .001065245

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   9 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  8  9
 Trust test= 2.29D+00 RLast= 5.86D-01 DXMaxT set to 1.00D+00
 Maximum step size (   1.000) exceeded in linear search.
    -- Step size scaled by    .044
    -- Skip Quadratic or steepest descent search.
 Quartic linear search produced a step of  1.70533.
 Steepest descent instead of Quadratic search.
 Iteration  1 RMS(Cart)=   .19552712 RMS(Int)=   .02922564
 Iteration  2 RMS(Cart)=   .02857381 RMS(Int)=   .00880842
 Iteration  3 RMS(Cart)=   .00940830 RMS(Int)=   .00348910
 Iteration  4 RMS(Cart)=   .00296302 RMS(Int)=   .00179135
 Iteration  5 RMS(Cart)=   .00102383 RMS(Int)=   .00151075
 Iteration  6 RMS(Cart)=   .00034217 RMS(Int)=   .00147261
 Iteration  7 RMS(Cart)=   .00011104 RMS(Int)=   .00146839
 Iteration  8 RMS(Cart)=   .00003910 RMS(Int)=   .00146785
 Iteration  9 RMS(Cart)=   .00001251 RMS(Int)=   .00146778
 Iteration 10 RMS(Cart)=   .00000437 RMS(Int)=   .00146778
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81267    .00140   -.00070    .00734    .00664   1.81931
    R2        1.81648    .00064   -.00111    .00185    .00074   1.81722
    R3        5.13983   -.00085    .29962   -.01694    .28269   5.42251
    R4        2.60248   -.00354    .00881    .00998    .01879   2.62127
    R5        1.91683    .00044    .00601   -.00646   -.00045   1.91637
    R6        1.91138    .00047    .00628   -.01188   -.00560   1.90578
    R7        1.91751    .00023   -.00525    .03098    .02574   1.94325
    R8        1.91178   -.00042    .00044    .00396    .00441   1.91619
    A1        1.80911    .00012   -.00433    .01273    .00840   1.81751
    A2        2.19258   -.00260   -.05566   -.01126   -.06692   2.12566
    A3        1.44345   -.00084   -.05042   -.01168   -.06138   1.38207
    A4        2.10856   -.00041    .07921   -.01107    .06523   2.17379
    A5        1.85569    .00051   -.00884    .00403   -.00287   1.85281
    A6        2.20619   -.00045    .01528   -.00386    .00693   2.21312
    A7        1.92748    .00028   -.02834   -.00043   -.02856   1.89892
    A8        1.83795    .00085   -.03561    .01844   -.02073   1.81723
    A9        1.87280   -.00154   -.00563   -.00295   -.00870   1.86410
   A10        1.93609   -.00105   -.02176   -.00818   -.03006   1.90603
   A11        1.84632    .00116   -.01332    .00652   -.00706   1.83926
    D1        3.22179    .00016    .13391   -.00082    .13309   3.35488
    D2         .51013   -.00043   -.21799   -.00333   -.21995    .29018
    D3        2.33727   -.00033   -.25319   -.00587   -.26218   2.07509
    D4       -1.41073   -.00010   -.14777    .00602   -.14001  -1.55074
    D5         .14387    .00034    .36016    .00220    .36166    .50553
    D6       -1.95121    .00098    .29169    .01679    .30864  -1.64257
    D7        2.34674   -.00042    .35295   -.00632    .34738   2.69412
    D8        4.41815    .00038    .39104   -.00045    .38974   4.80790
    D9        2.32307    .00102    .32257    .01415    .33672   2.65980
   D10         .33784   -.00038    .38383   -.00897    .37546    .71330
         Item               Value     Threshold  Converged?
 Maximum Force             .003537      .000450     NO 
 RMS     Force             .001065      .000300     NO 
 Maximum Displacement      .696955      .001800     NO 
 RMS     Displacement      .190824      .001200     NO 
 Predicted change in Energy=-1.059115D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.044170    -.255157   -2.757302
    2          8           -.864189     .083480   -1.874241
    3          1            .020524    -.236823   -1.675691
    4          7           1.117251    -.104485     .972618
    5          7           -.231405     .079184    1.239986
    6          1           1.405620    -.910296    1.516596
    7          1           1.635508     .661752    1.374304
    8          1           -.750660    -.414938     .502649
    9          1           -.464364    1.059049    1.122500
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .962738    .000000
  3  H    1.517825    .961630    .000000
  4  N    4.313554   3.473621   2.869471    .000000
  5  N    4.092760   3.177868   2.943552   1.387117    .000000
  6  H    4.969597   4.199691   3.544398   1.014101   1.932728
  7  H    5.009148   4.139557   3.566242   1.008495   1.960304
  8  H    3.277036   2.431238   2.317674   1.950985   1.028323
  9  H    4.137170   3.176800   3.121582   1.969208   1.014006
              6          7          8          9
  6  H     .000000
  7  H    1.595127    .000000
  8  H    2.433723   2.759138    .000000
  9  H    2.744171   2.151909   1.624444    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.956064    -.313330    -.223284
    2          8           2.083998    -.023698     .063909
    3          1           1.520570    -.787817    -.089076
    4          7          -1.340765    -.602748     .022171
    5          7           -.997658     .736326    -.092942
    6          1          -1.960677    -.803063    -.754994
    7          1          -1.922528    -.720258     .837526
    8          1           -.111215     .772472    -.612902
    9          1           -.785241    1.106536     .826858
 ----------------------------------------------------------
 Rotational constants (GHZ):     26.6090736      3.8719959      3.4999055
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.4968942687 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.46D-01 DiagD=T ESCF=    105.276289 Diff= 6.19D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.53D-02 DiagD=T ESCF=    -11.323856 Diff=-1.17D+01 RMSDP= 1.68D-02.
 It=  3 PL= 1.89D-02 DiagD=F ESCF=    -19.308935 Diff=-7.99D-01 RMSDP= 1.01D-02.
 It=  4 PL= 4.21D-03 DiagD=F ESCF=    -21.111584 Diff=-1.80D-01 RMSDP= 1.83D-03.
 It=  5 PL= 2.37D-03 DiagD=F ESCF=    -20.639497 Diff= 4.72D-02 RMSDP= 9.21D-04.
 3-point extrapolation.
 It=  6 PL= 1.24D-03 DiagD=F ESCF=    -20.656594 Diff=-1.71D-03 RMSDP= 1.02D-03.
 It=  7 PL= 1.43D-02 DiagD=F ESCF=    -21.223467 Diff=-5.67D-02 RMSDP= 4.93D-03.
 It=  8 PL= 6.79D-03 DiagD=F ESCF=    -20.470332 Diff= 7.53D-02 RMSDP= 2.63D-03.
 It=  9 PL= 3.54D-03 DiagD=F ESCF=    -20.609195 Diff=-1.39D-02 RMSDP= 2.95D-03.
 It= 10 PL= 1.31D-04 DiagD=F ESCF=    -20.723204 Diff=-1.14D-02 RMSDP= 5.35D-05.
 It= 11 PL= 8.41D-05 DiagD=F ESCF=    -20.663054 Diff= 6.02D-03 RMSDP= 2.98D-05.
 It= 12 PL= 4.79D-05 DiagD=F ESCF=    -20.663072 Diff=-1.85D-06 RMSDP= 3.45D-05.
 It= 13 PL= 3.36D-06 DiagD=F ESCF=    -20.663088 Diff=-1.59D-06 RMSDP= 1.64D-06.
 It= 14 PL= 1.66D-06 DiagD=F ESCF=    -20.663079 Diff= 8.79D-07 RMSDP= 7.86D-07.
 Energy=    -.075936895397 NIter=  15.
 Dipole moment=   .151030  -.585565   .024776
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .001184239     .000204714     .001600463
    2          8           -.001278973     .000008606     .001593884
    3          1            .000942384    -.000225704    -.000980067
    4          7           -.011679487    -.000028514     .003333070
    5          7            .003830799    -.003544234    -.009289135
    6          1           -.001019209    -.003201467    -.001809394
    7          1            .001251929     .004543361    -.000314002
    8          1            .005756679     .003917279     .006559814
    9          1            .001011639    -.001674041    -.000694633
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .011679487 RMS      .003867342
 Internal  Forces:  Max      .011137393 RMS      .003208636

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  10 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10
     Eigenvalues ---     .00001    .00189    .01579    .01743    .04429
     Eigenvalues ---     .04942    .09190    .10682    .13025    .15986
     Eigenvalues ---     .17011    .19213    .20754    .26438    .35667
     Eigenvalues ---     .35749    .40335    .55270    .57573    .63719
     Eigenvalues ---     .896211000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.19497427D-03.
 Quartic linear search produced a step of   .13948.
 Iteration  1 RMS(Cart)=   .07579768 RMS(Int)=   .00480519
 Iteration  2 RMS(Cart)=   .00553281 RMS(Int)=   .00068316
 Iteration  3 RMS(Cart)=   .00065154 RMS(Int)=   .00026394
 Iteration  4 RMS(Cart)=   .00010296 RMS(Int)=   .00024611
 Iteration  5 RMS(Cart)=   .00001435 RMS(Int)=   .00024585
 Iteration  6 RMS(Cart)=   .00000226 RMS(Int)=   .00024584
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81931   -.00176    .00093   -.00513   -.00421   1.81510
    R2        1.81722   -.00050    .00010   -.00099   -.00089   1.81633
    R3        5.42251   -.00237    .03943   -.00333    .03610   5.45861
    R4        2.62127   -.01114    .00262   -.01549   -.01287   2.60840
    R5        1.91637    .00128   -.00006    .00673    .00667   1.92304
    R6        1.90578    .00397   -.00078    .01673    .01595   1.92173
    R7        1.94325   -.00949    .00359   -.03565   -.03206   1.91119
    R8        1.91619   -.00177    .00062   -.00336   -.00274   1.91345
    A1        1.81751   -.00173    .00117   -.01786   -.01669   1.80082
    A2        2.12566   -.00399   -.00933   -.02694   -.03627   2.08939
    A3        1.38207   -.00315   -.00856   -.01804   -.02655   1.35552
    A4        2.17379   -.00096    .00910    .01224    .02089   2.19468
    A5        1.85281    .00121   -.00040    .00669    .00667   1.85948
    A6        2.21312   -.00046    .00097   -.00323   -.00312   2.21000
    A7        1.89892    .00061   -.00398   -.00750   -.01152   1.88740
    A8        1.81723    .00197   -.00289    .00016   -.00316   1.81407
    A9        1.86410   -.00183   -.00121    .00796    .00672   1.87082
   A10        1.90603   -.00122   -.00419   -.00727   -.01149   1.89454
   A11        1.83926    .00076   -.00099   -.00925   -.01030   1.82896
    D1        3.35488    .00001    .01856    .03787    .05644   3.41132
    D2         .29018   -.00067   -.03068   -.11931   -.14966    .14053
    D3        2.07509   -.00123   -.03657   -.12370   -.16071   1.91439
    D4       -1.55074    .00085   -.01953   -.09687   -.11629  -1.66704
    D5         .50553   -.00010    .05045    .08584    .13610    .64163
    D6       -1.64257    .00165    .04305    .07734    .12038  -1.52218
    D7        2.69412   -.00147    .04845    .07728    .12598   2.82010
    D8        4.80790    .00053    .05436    .09602    .15017   4.95806
    D9        2.65980    .00228    .04697    .08752    .13445   2.79425
   D10         .71330   -.00084    .05237    .08747    .14004    .85334
         Item               Value     Threshold  Converged?
 Maximum Force             .011137      .000450     NO 
 RMS     Force             .003209      .000300     NO 
 Maximum Displacement      .294669      .001800     NO 
 RMS     Displacement      .074096      .001200     NO 
 Predicted change in Energy=-5.220814D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.065079    -.266510   -2.738830
    2          8           -.891195     .061944   -1.853131
    3          1            .029752    -.172574   -1.709312
    4          7           1.119041    -.122532     .965534
    5          7           -.227472     .079973    1.191681
    6          1           1.385670    -.937067    1.514182
    7          1           1.631222     .642315    1.397785
    8          1           -.731468    -.486012     .521985
    9          1           -.455242    1.035485     .945948
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960511    .000000
  3  H    1.505785    .961159    .000000
  4  N    4.302723   3.466981   2.888573    .000000
  5  N    4.033678   3.116366   2.923303   1.380307    .000000
  6  H    4.954183   4.185802   3.579647   1.017631   1.934064
  7  H    5.020716   4.155464   3.589262   1.016937   1.952806
  8  H    3.285178   2.442733   2.378315   1.937327   1.011358
  9  H    3.955336   2.995444   2.957200   1.954419   1.012554
              6          7          8          9
  6  H     .000000
  7  H    1.602589    .000000
  8  H    2.381214   2.760879    .000000
  9  H    2.757319   2.170730   1.603433    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.928465    -.338730    -.222923
    2          8           2.061575    -.029439     .051708
    3          1           1.518324    -.820243    -.006046
    4          7          -1.360517    -.584469     .017235
    5          7           -.957557     .732486    -.074977
    6          1          -1.977362    -.754779    -.774010
    7          1          -1.969952    -.673173     .826483
    8          1           -.137843     .753497    -.666984
    9          1           -.627715    1.032820     .834017
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5028935      3.9306651      3.5647882
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.7795485239 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.63D-01 DiagD=T ESCF=     92.144185 Diff= 4.88D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.72D-02 DiagD=T ESCF=    -14.582909 Diff=-1.07D+01 RMSDP= 1.33D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.258432 Diff=-5.68D-01 RMSDP= 6.27D-03.
 It=  4 PL= 3.66D-03 DiagD=F ESCF=    -21.047441 Diff=-7.89D-02 RMSDP= 1.20D-03.
 It=  5 PL= 2.02D-03 DiagD=F ESCF=    -20.853647 Diff= 1.94D-02 RMSDP= 6.25D-04.
 3-point extrapolation.
 It=  6 PL= 1.11D-03 DiagD=F ESCF=    -20.861674 Diff=-8.03D-04 RMSDP= 7.39D-04.
 It=  7 PL= 8.58D-03 DiagD=F ESCF=    -20.957152 Diff=-9.55D-03 RMSDP= 2.17D-03.
 It=  8 PL= 3.84D-03 DiagD=F ESCF=    -20.825641 Diff= 1.32D-02 RMSDP= 1.17D-03.
 It=  9 PL= 2.12D-03 DiagD=F ESCF=    -20.853375 Diff=-2.77D-03 RMSDP= 1.40D-03.
 It= 10 PL= 7.86D-05 DiagD=F ESCF=    -20.878973 Diff=-2.56D-03 RMSDP= 3.16D-05.
 It= 11 PL= 4.05D-05 DiagD=F ESCF=    -20.864921 Diff= 1.41D-03 RMSDP= 1.58D-05.
 It= 12 PL= 2.29D-05 DiagD=F ESCF=    -20.864926 Diff=-5.10D-07 RMSDP= 1.70D-05.
 It= 13 PL= 2.13D-06 DiagD=F ESCF=    -20.864930 Diff=-3.85D-07 RMSDP= 9.09D-07.
 It= 14 PL= 1.44D-06 DiagD=F ESCF=    -20.864928 Diff= 1.96D-07 RMSDP= 4.91D-07.
 Energy=    -.076678688538 NIter=  15.
 Dipole moment=   .188188  -.627143   .013635
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.001165814     .000134384    -.000510257
    2          8            .000456917    -.000470219     .001900732
    3          1            .001623548     .000354382     .001063195
    4          7            .000634342     .001093361     .005491158
    5          7            .001949325     .002461117    -.000745316
    6          1           -.001669913    -.001031523    -.002985356
    7          1           -.001202924     .000003169    -.002572278
    8          1           -.000941327    -.003724978    -.001786121
    9          1            .000315846     .001180308     .000144245
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .005491158 RMS      .001846210
 Internal  Forces:  Max      .004469643 RMS      .001766766

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  11 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 10 11
 Trust test= 1.42D+00 RLast= 4.24D-01 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00002    .00190    .01475    .01700    .04391
     Eigenvalues ---     .04988    .08958    .10480    .11046    .14844
     Eigenvalues ---     .16842    .18922    .19378    .21697    .35684
     Eigenvalues ---     .35806    .40291    .54296    .57500    .59445
     Eigenvalues ---    1.178491000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.44555433D-04.
 Quartic linear search produced a step of   .37245.
 Iteration  1 RMS(Cart)=   .08707496 RMS(Int)=   .00567096
 Iteration  2 RMS(Cart)=   .00671099 RMS(Int)=   .00083766
 Iteration  3 RMS(Cart)=   .00084930 RMS(Int)=   .00033457
 Iteration  4 RMS(Cart)=   .00012248 RMS(Int)=   .00031451
 Iteration  5 RMS(Cart)=   .00001773 RMS(Int)=   .00031416
 Iteration  6 RMS(Cart)=   .00000240 RMS(Int)=   .00031415
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81510    .00064   -.00157   -.00062   -.00219   1.81292
    R2        1.81633    .00039   -.00033    .00044    .00011   1.81644
    R3        5.45861   -.00262    .01344    .05498    .06842   5.52703
    R4        2.60840   -.00169   -.00479   -.00147   -.00626   2.60214
    R5        1.92304   -.00122    .00248   -.00056    .00192   1.92497
    R6        1.92173   -.00170    .00594   -.00016    .00578   1.92752
    R7        1.91119    .00374   -.01194    .00171   -.01023   1.90096
    R8        1.91345    .00101   -.00102    .00350    .00248   1.91593
    A1        1.80082    .00202   -.00622    .00503   -.00119   1.79963
    A2        2.08939   -.00447   -.01351   -.03397   -.04748   2.04191
    A3        1.35552   -.00363   -.00989   -.02942   -.03910   1.31643
    A4        2.19468   -.00081    .00778    .02840    .03548   2.23016
    A5        1.85948    .00106    .00248   -.00311    .00001   1.85949
    A6        2.21000   -.00041   -.00116    .00199   -.00005   2.20995
    A7        1.88740    .00128   -.00429   -.00209   -.00640   1.88100
    A8        1.81407    .00175   -.00118   -.01419   -.01591   1.79816
    A9        1.87082   -.00150    .00250   -.00215    .00035   1.87117
   A10        1.89454   -.00034   -.00428   -.00131   -.00559   1.88896
   A11        1.82896    .00130   -.00384    .00299   -.00085   1.82811
    D1        3.41132    .00003    .02102    .05233    .07334   3.48466
    D2         .14053   -.00014   -.05574   -.07024   -.12545    .01508
    D3        1.91439   -.00129   -.05986   -.09651   -.15702   1.75737
    D4       -1.66704    .00083   -.04331   -.04659   -.08977  -1.75680
    D5         .64163    .00055    .05069    .11239    .16297    .80461
    D6       -1.52218    .00223    .04484    .08870    .13347  -1.38871
    D7        2.82010   -.00083    .04692    .10730    .15440   2.97450
    D8        4.95806   -.00005    .05593    .11061    .16643   5.12450
    D9        2.79425    .00163    .05008    .08693    .13693   2.93118
   D10         .85334   -.00143    .05216    .10552    .15786   1.01120
         Item               Value     Threshold  Converged?
 Maximum Force             .004470      .000450     NO 
 RMS     Force             .001767      .000300     NO 
 Maximum Displacement      .334194      .001800     NO 
 RMS     Displacement      .085109      .001200     NO 
 Predicted change in Energy=-1.978507D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.098051    -.265703   -2.702053
    2          8           -.902121     .069431   -1.824753
    3          1            .041714    -.089618   -1.736345
    4          7           1.133436    -.125715     .976804
    5          7           -.214384     .097866    1.148587
    6          1           1.367268    -.938465    1.544612
    7          1           1.636159     .631028    1.440490
    8          1           -.701972    -.556335     .560195
    9          1           -.436695    1.008263     .761700
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .959354    .000000
  3  H    1.504215    .961217    .000000
  4  N    4.305011   3.468472   2.924780    .000000
  5  N    3.967428   3.051974   2.902339   1.376996    .000000
  6  H    4.956266   4.185522   3.638998   1.018649   1.931952
  7  H    5.043877   4.173735   3.626825   1.019997   1.947813
  8  H    3.299032   2.473786   2.458656   1.930730   1.005945
  9  H    3.749396   2.790657   2.770279   1.948715   1.013867
              6          7          8          9
  6  H     .000000
  7  H    1.595760    .000000
  8  H    2.323112   2.766153    .000000
  9  H    2.767125   2.213546   1.599669    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.904010    -.340427    -.248414
    2          8           2.040889    -.039446     .042775
    3          1           1.522950    -.848942     .062630
    4          7          -1.387461    -.564398     .008950
    5          7           -.911974     .726638    -.048114
    6          1          -2.011103    -.679264    -.788246
    7          1          -2.019870    -.628307     .806677
    8          1           -.174534     .742256    -.732121
    9          1           -.452519     .934571     .831427
 ----------------------------------------------------------
 Rotational constants (GHZ):     28.6365849      3.9753757      3.6225947
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        51.9991473892 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.65D-01 DiagD=T ESCF=     93.016197 Diff= 4.97D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.76D-02 DiagD=T ESCF=    -14.557353 Diff=-1.08D+01 RMSDP= 1.35D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.337492 Diff=-5.78D-01 RMSDP= 6.34D-03.
 It=  4 PL= 2.97D-03 DiagD=F ESCF=    -21.144322 Diff=-8.07D-02 RMSDP= 1.19D-03.
 It=  5 PL= 1.71D-03 DiagD=F ESCF=    -20.948165 Diff= 1.96D-02 RMSDP= 6.15D-04.
 3-point extrapolation.
 It=  6 PL= 9.57D-04 DiagD=F ESCF=    -20.955952 Diff=-7.79D-04 RMSDP= 7.14D-04.
 It=  7 PL= 8.35D-03 DiagD=F ESCF=    -21.070606 Diff=-1.15D-02 RMSDP= 2.36D-03.
 It=  8 PL= 3.69D-03 DiagD=F ESCF=    -20.914344 Diff= 1.56D-02 RMSDP= 1.25D-03.
 It=  9 PL= 2.07D-03 DiagD=F ESCF=    -20.946188 Diff=-3.18D-03 RMSDP= 1.47D-03.
 It= 10 PL= 1.39D-04 DiagD=F ESCF=    -20.974440 Diff=-2.83D-03 RMSDP= 3.75D-05.
 It= 11 PL= 7.31D-05 DiagD=F ESCF=    -20.958987 Diff= 1.55D-03 RMSDP= 1.94D-05.
 It= 12 PL= 4.14D-05 DiagD=F ESCF=    -20.958995 Diff=-7.55D-07 RMSDP= 2.19D-05.
 It= 13 PL= 6.19D-06 DiagD=F ESCF=    -20.959001 Diff=-6.09D-07 RMSDP= 1.45D-06.
 It= 14 PL= 3.85D-06 DiagD=F ESCF=    -20.958997 Diff= 3.18D-07 RMSDP= 8.41D-07.
 Energy=    -.077024395871 NIter=  15.
 Dipole moment=   .228036  -.645653  -.040428
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.001636118    -.000248216    -.001378355
    2          8            .001038083    -.000154983     .002755231
    3          1            .001574110     .000426673     .001262111
    4          7            .006298586     .000915810     .008153397
    5          7           -.000436469     .005848396     .000963782
    6          1           -.001448328    -.001678508    -.003916106
    7          1           -.002239344     .000131777    -.004265374
    8          1           -.003705263    -.006311114    -.003712573
    9          1            .000554743     .001070165     .000137887
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .008153397 RMS      .003175057
 Internal  Forces:  Max      .008071841 RMS      .002488618

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  12 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 12
 Trust test= 1.75D+00 RLast= 4.51D-01 DXMaxT set to 1.00D+00
     Eigenvalues ---     .00020    .00158    .00529    .01704    .03478
     Eigenvalues ---     .04380    .05542    .09486    .10615    .13932
     Eigenvalues ---     .16690    .17592    .19360    .21769    .35733
     Eigenvalues ---     .36082    .40328    .50439    .57350    .58225
     Eigenvalues ---    1.295501000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.54799770D-03.
 Quartic linear search produced a step of   .55613.
 Iteration  1 RMS(Cart)=   .28314198 RMS(Int)=   .01513888
 Iteration  2 RMS(Cart)=   .01834152 RMS(Int)=   .00246691
 Iteration  3 RMS(Cart)=   .00499203 RMS(Int)=   .00165046
 Iteration  4 RMS(Cart)=   .00085111 RMS(Int)=   .00151672
 Iteration  5 RMS(Cart)=   .00022170 RMS(Int)=   .00151573
 Iteration  6 RMS(Cart)=   .00004423 RMS(Int)=   .00151567
 Iteration  7 RMS(Cart)=   .00001031 RMS(Int)=   .00151554
 Iteration  8 RMS(Cart)=   .00000232 RMS(Int)=   .00151553
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81292    .00168   -.00122   -.01660   -.01781   1.79510
    R2        1.81644    .00039    .00006    .00206    .00212   1.81856
    R3        5.52703   -.00281    .03805   -.49390   -.45585   5.07118
    R4        2.60214    .00328   -.00348   -.08112   -.08460   2.51754
    R5        1.92497   -.00118    .00107    .00133    .00240   1.92737
    R6        1.92752   -.00294    .00322    .03153    .03474   1.96226
    R7        1.90096    .00807   -.00569   -.06997   -.07566   1.82531
    R8        1.91593    .00079    .00138    .01104    .01242   1.92835
    A1        1.79963    .00244   -.00066   -.00820   -.00886   1.79077
    A2        2.04191   -.00482   -.02641   -.18076   -.20717   1.83474
    A3        1.31643   -.00409   -.02174   -.14358   -.16659   1.14984
    A4        2.23016   -.00117    .01973    .00762    .02644   2.25659
    A5        1.85949    .00177    .00000    .05601    .05628   1.91577
    A6        2.20995   -.00103   -.00003   -.04608   -.04616   2.16379
    A7        1.88100    .00097   -.00356    .05196    .04374   1.92473
    A8        1.79816    .00262   -.00885    .05270    .04054   1.83870
    A9        1.87117   -.00008    .00019    .02878    .02861   1.89977
   A10        1.88896   -.00080   -.00311    .01966    .01619   1.90515
   A11        1.82811    .00099   -.00047    .02512    .02377   1.85188
    D1        3.48466    .00000    .04079    .07488    .11567   3.60033
    D2         .01508   -.00038   -.06977   -.04617   -.11202   -.09694
    D3        1.75737   -.00100   -.08732   -.08239   -.17089   1.58648
    D4       -1.75680    .00118   -.04992   -.01512   -.06778  -1.82459
    D5         .80461    .00056    .09063   -.05985    .03123    .83584
    D6       -1.38871    .00271    .07423   -.03616    .03941  -1.34930
    D7        2.97450   -.00148    .08587   -.14367   -.05884   2.91566
    D8        5.12450   -.00016    .09256   -.11204   -.01954   5.10495
    D9        2.93118    .00199    .07615   -.08835   -.01136   2.91982
   D10        1.01120   -.00220    .08779   -.19586   -.10961    .90159
         Item               Value     Threshold  Converged?
 Maximum Force             .008072      .000450     NO 
 RMS     Force             .002489      .000300     NO 
 Maximum Displacement      .786248      .001800     NO 
 RMS     Displacement      .282919      .001200     NO 
 Predicted change in Energy=-8.839342D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.138787    -.296344   -2.291286
    2          8           -.824573     .064943   -1.470857
    3          1            .131082     .007483   -1.568429
    4          7           1.082603    -.145679     .936088
    5          7           -.231878     .058947     .864688
    6          1           1.272881    -.970210    1.505451
    7          1           1.543156     .642424    1.431087
    8          1           -.611366    -.567024     .234504
    9          1           -.405743     .988102     .480317
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .949928    .000000
  3  H    1.492448    .962339    .000000
  4  N    3.920870   3.078160   2.683553    .000000
  5  N    3.302861   2.409584   2.460578   1.332227    .000000
  6  H    4.548126   3.785402   3.421743   1.019918   1.932367
  7  H    4.682966   3.789578   3.375530   1.038382   1.952434
  8  H    2.594428   1.831146   2.032696   1.881298    .965910
  9  H    3.141487   2.198800   2.333914   1.925710   1.020440
              6          7          8          9
  6  H     .000000
  7  H    1.636816    .000000
  8  H    2.308301   2.745276    .000000
  9  H    2.775548   2.195829   1.587804    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.558406    -.333107    -.297002
    2          8           1.707730    -.080304     .041823
    3          1           1.282381    -.929604     .196303
    4          7          -1.349216    -.439381     .006994
    5          7           -.586008     .650282    -.063564
    6          1          -1.958077    -.487501    -.809833
    7          1          -1.988401    -.378858     .823092
    8          1            .129822     .489750    -.691895
    9          1           -.139405     .805441     .840742
 ----------------------------------------------------------
 Rotational constants (GHZ):     36.8350595      5.2739843      4.8555676
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        55.9538971261 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.52D-01 DiagD=T ESCF=    121.644039 Diff= 7.83D+00 RMSDP= 3.69D-01.
 It=  2 PL= 7.61D-02 DiagD=T ESCF=     -5.278176 Diff=-1.27D+01 RMSDP= 1.72D-02.
 It=  3 PL= 2.84D-02 DiagD=F ESCF=    -13.748126 Diff=-8.47D-01 RMSDP= 1.07D-02.
 It=  4 PL= 5.63D-03 DiagD=F ESCF=    -15.759864 Diff=-2.01D-01 RMSDP= 1.44D-03.
 It=  5 PL= 2.86D-03 DiagD=F ESCF=    -15.087715 Diff= 6.72D-02 RMSDP= 6.63D-04.
 It=  6 PL= 1.50D-03 DiagD=F ESCF=    -15.097426 Diff=-9.71D-04 RMSDP= 6.85D-04.
 It=  7 PL= 1.58D-04 DiagD=F ESCF=    -15.104193 Diff=-6.77D-04 RMSDP= 3.61D-05.
 It=  8 PL= 6.63D-05 DiagD=F ESCF=    -15.100869 Diff= 3.32D-04 RMSDP= 1.83D-05.
 It=  9 PL= 3.70D-05 DiagD=F ESCF=    -15.100876 Diff=-6.69D-07 RMSDP= 2.30D-05.
 It= 10 PL= 8.75D-06 DiagD=F ESCF=    -15.100882 Diff=-6.52D-07 RMSDP= 1.68D-06.
 It= 11 PL= 5.44D-06 DiagD=F ESCF=    -15.100879 Diff= 3.41D-07 RMSDP= 9.89D-07.
 Energy=    -.055495787495 NIter=  12.
 Dipole moment=   .312551  -.649349   .032988
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.007519592    -.003180471    -.008047662
    2          8           -.001994083     .007210145    -.036300192
    3          1            .004040162     .002100986    -.005808775
    4          7            .073534482     .001098237     .007454152
    5          7           -.034642734     .040769131     .055574415
    6          1           -.004362455     .003211592    -.000723356
    7          1           -.010293535    -.012597021    -.006346875
    8          1           -.018864725    -.037881406    -.009114743
    9          1            .000102480    -.000731192     .003313036
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .073534482 RMS      .023722695
 Internal  Forces:  Max      .093819631 RMS      .030160915

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  13 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 12
 Trust test=-2.44D+01 RLast= 6.19D-01 DXMaxT set to 5.00D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.85782.
 Iteration  1 RMS(Cart)=   .24189984 RMS(Int)=   .01102188
 Iteration  2 RMS(Cart)=   .01567325 RMS(Int)=   .00141692
 Iteration  3 RMS(Cart)=   .00305821 RMS(Int)=   .00046891
 Iteration  4 RMS(Cart)=   .00063964 RMS(Int)=   .00019032
 Iteration  5 RMS(Cart)=   .00012317 RMS(Int)=   .00018133
 Iteration  6 RMS(Cart)=   .00002521 RMS(Int)=   .00018035
 Iteration  7 RMS(Cart)=   .00000475 RMS(Int)=   .00018034
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.79510    .01065    .01528    .00000    .01528   1.81038
    R2        1.81856    .00519   -.00182    .00000   -.00182   1.81674
    R3        5.07118    .04910    .39104    .00000    .39104   5.46222
    R4        2.51754    .05036    .07257    .00000    .07257   2.59011
    R5        1.92737   -.00381   -.00206    .00000   -.00206   1.92531
    R6        1.96226   -.01715   -.02980    .00000   -.02980   1.93245
    R7        1.82531    .03791    .06490    .00000    .06490   1.89020
    R8        1.92835   -.00193   -.01066    .00000   -.01066   1.91770
    A1        1.79077    .00761    .00760    .00000    .00760   1.79837
    A2        1.83474    .07543    .17771    .00000    .17771   2.01245
    A3        1.14984    .09382    .14290    .00000    .14304   1.29287
    A4        2.25659   -.00262   -.02268    .00000   -.02259   2.23401
    A5        1.91577   -.03706   -.04828    .00000   -.04825   1.86751
    A6        2.16379   -.01585    .03960    .00000    .03952   2.20331
    A7        1.92473   -.02656   -.03752    .00000   -.03693   1.88781
    A8        1.83870    .00859   -.03478    .00000   -.03440   1.80431
    A9        1.89977    .00452   -.02454    .00000   -.02449   1.87528
   A10        1.90515    .00300   -.01389    .00000   -.01384   1.89131
   A11        1.85188    .00549   -.02039    .00000   -.02029   1.83159
    D1        3.60033   -.00048   -.09922    .00000   -.09922   3.50111
    D2        -.09694    .00404    .09609    .00000    .09565   -.00129
    D3        1.58648    .02780    .14659    .00000    .14670   1.73317
    D4       -1.82459   -.02550    .05815    .00000    .05848  -1.76611
    D5         .83584    .01476   -.02679    .00000   -.02683    .80901
    D6       -1.34930   -.00489   -.03381    .00000   -.03397  -1.38327
    D7        2.91566    .02157    .05047    .00000    .05058   2.96624
    D8        5.10495    .00413    .01676    .00000    .01678   5.12174
    D9        2.91982   -.01552    .00975    .00000    .00964   2.92946
   D10         .90159    .01094    .09402    .00000    .09419    .99579
         Item               Value     Threshold  Converged?
 Maximum Force             .093820      .000450     NO 
 RMS     Force             .030161      .000300     NO 
 Maximum Displacement      .676155      .001800     NO 
 RMS     Displacement      .242704      .001200     NO 
 Predicted change in Energy=-2.088057D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.112349    -.262035   -2.671599
    2          8           -.897324     .075084   -1.801023
    3          1            .050728    -.072075   -1.739514
    4          7           1.121521    -.123070     .944827
    5          7           -.224388     .097421    1.080982
    6          1           1.349139    -.936868    1.513980
    7          1           1.618256     .638920    1.412116
    8          1           -.696595    -.553718     .486387
    9          1           -.439738    1.009995     .692837
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .958013    .000000
  3  H    1.502537    .961375    .000000
  4  N    4.253002   3.413897   2.890481    .000000
  5  N    3.872926   2.959611   2.838946   1.370630    .000000
  6  H    4.902387   4.130361   3.608179   1.018829   1.932156
  7  H    4.994463   4.119504   3.591020   1.022611   1.948899
  8  H    3.198564   2.380741   2.396895   1.923843   1.000253
  9  H    3.659221   2.702366   2.706984   1.945473   1.014802
              6          7          8          9
  6  H     .000000
  7  H    1.601845    .000000
  8  H    2.321159   2.763675    .000000
  9  H    2.768507   2.211425   1.598060    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.856076    -.338322    -.254579
    2          8           1.993171    -.047064     .042663
    3          1           1.488603    -.864622     .078055
    4          7          -1.383620    -.547851     .008288
    5          7           -.864044     .719158    -.049646
    6          1          -2.006819    -.651091    -.791072
    7          1          -2.016823    -.596383     .809807
    8          1           -.128316     .710868    -.727246
    9          1           -.404437     .916912     .833234
 ----------------------------------------------------------
 Rotational constants (GHZ):     29.5001419      4.1339192      3.7689216
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.4808591458 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.69D-01 DiagD=T ESCF=    100.538763 Diff= 5.72D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.56D-02 DiagD=T ESCF=    -12.461928 Diff=-1.13D+01 RMSDP= 1.60D-02.
 It=  3 PL= 1.94D-02 DiagD=F ESCF=    -19.965206 Diff=-7.50D-01 RMSDP= 8.90D-03.
 It=  4 PL= 6.20D-03 DiagD=F ESCF=    -21.439181 Diff=-1.47D-01 RMSDP= 1.35D-03.
 It=  5 PL= 3.31D-03 DiagD=F ESCF=    -21.001922 Diff= 4.37D-02 RMSDP= 6.96D-04.
 3-point extrapolation.
 It=  6 PL= 1.75D-03 DiagD=F ESCF=    -21.011592 Diff=-9.67D-04 RMSDP= 8.01D-04.
 It=  7 PL= 1.46D-02 DiagD=F ESCF=    -21.167467 Diff=-1.56D-02 RMSDP= 2.71D-03.
 It=  8 PL= 6.81D-03 DiagD=F ESCF=    -20.955569 Diff= 2.12D-02 RMSDP= 1.46D-03.
 It=  9 PL= 3.63D-03 DiagD=F ESCF=    -20.997595 Diff=-4.20D-03 RMSDP= 1.74D-03.
 It= 10 PL= 2.28D-04 DiagD=F ESCF=    -21.036545 Diff=-3.89D-03 RMSDP= 4.58D-05.
 It= 11 PL= 1.27D-04 DiagD=F ESCF=    -21.015534 Diff= 2.10D-03 RMSDP= 2.55D-05.
 It= 12 PL= 7.13D-05 DiagD=F ESCF=    -21.015547 Diff=-1.29D-06 RMSDP= 3.17D-05.
 It= 13 PL= 1.13D-05 DiagD=F ESCF=    -21.015559 Diff=-1.24D-06 RMSDP= 2.13D-06.
 It= 14 PL= 6.43D-06 DiagD=F ESCF=    -21.015552 Diff= 6.66D-07 RMSDP= 1.25D-06.
 Energy=    -.077232235545 NIter=  15.
 Dipole moment=   .239792  -.646268  -.031342
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.002216856    -.000636167    -.002359663
    2          8            .001459341     .000201517     .002676179
    3          1            .001692295     .000543231     .000979072
    4          7            .014735720     .000980276     .006558296
    5          7           -.004798166     .010409876     .006297936
    6          1           -.001813124    -.000915817    -.003407422
    7          1           -.003552290    -.001749379    -.004484388
    8          1           -.006003061    -.009366559    -.006374522
    9          1            .000496141     .000533022     .000114512
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .014735720 RMS      .004992494
 Internal  Forces:  Max      .012720606 RMS      .003474747

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  14 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 11 13 12 14
     Eigenvalues ---     .00006    .00200    .01447    .01752    .04213
     Eigenvalues ---     .04852    .07929    .10656    .11702    .14210
     Eigenvalues ---     .16601    .17725    .20110    .21794    .35756
     Eigenvalues ---     .36448    .40469    .50225    .57324    .58256
     Eigenvalues ---    1.511481000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.69946628D-04.
 Quartic linear search produced a step of  -.01419.
 Maximum step size (    .500) exceeded in Quadratic search.
    -- Step size scaled by    .773
 Iteration  1 RMS(Cart)=   .10407643 RMS(Int)=   .00787045
 Iteration  2 RMS(Cart)=   .00886071 RMS(Int)=   .00140135
 Iteration  3 RMS(Cart)=   .00141585 RMS(Int)=   .00052273
 Iteration  4 RMS(Cart)=   .00024195 RMS(Int)=   .00046611
 Iteration  5 RMS(Cart)=   .00004338 RMS(Int)=   .00046434
 Iteration  6 RMS(Cart)=   .00000751 RMS(Int)=   .00046428
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81038    .00287    .00004   -.00050   -.00046   1.80992
    R2        1.81674    .00066    .00000    .00035    .00035   1.81709
    R3        5.46222   -.00155    .00092    .10037    .10129   5.56351
    R4        2.59011    .01038    .00017    .00036    .00053   2.59065
    R5        1.92531   -.00158    .00000    .00142    .00142   1.92673
    R6        1.93245   -.00508   -.00007    .00141    .00134   1.93380
    R7        1.89020    .01272    .00015    .00073    .00089   1.89109
    R8        1.91770    .00033   -.00003    .00052    .00050   1.91820
    A1        1.79837    .00296    .00002    .00168    .00170   1.80007
    A2        2.01245   -.00338    .00042   -.06454   -.06412   1.94834
    A3        1.29287   -.00090    .00033   -.05139   -.05075   1.24212
    A4        2.23401   -.00105   -.00005    .04324    .04201   2.27601
    A5        1.86751    .00013   -.00011   -.00117   -.00029   1.86723
    A6        2.20331   -.00125    .00009   -.00713   -.00819   2.19511
    A7        1.88781   -.00037   -.00010   -.00806   -.00832   1.87949
    A8        1.80431    .00249   -.00009   -.01367   -.01452   1.78978
    A9        1.87528    .00023   -.00006   -.00402   -.00410   1.87118
   A10        1.89131   -.00066   -.00003   -.00836   -.00841   1.88289
   A11        1.83159    .00082   -.00005   -.00035   -.00043   1.83116
    D1        3.50111    .00004   -.00023    .08862    .08839   3.58949
    D2        -.00129   -.00018    .00023   -.08892   -.08778   -.08907
    D3        1.73317   -.00052    .00034   -.13562   -.13620   1.59698
    D4       -1.76611    .00073    .00013   -.04439   -.04425  -1.81036
    D5         .80901    .00079   -.00006    .19427    .19416   1.00317
    D6       -1.38327    .00207   -.00008    .15737    .15716  -1.22612
    D7        2.96624   -.00067    .00012    .17722    .17756   3.14380
    D8        5.12174    .00005    .00004    .20068    .20065   5.32239
    D9        2.92946    .00133    .00002    .16378    .16364   3.09310
   D10         .99579   -.00141    .00022    .18363    .18405   1.17983
         Item               Value     Threshold  Converged?
 Maximum Force             .012721      .000450     NO 
 RMS     Force             .003475      .000300     NO 
 Maximum Displacement      .393218      .001800     NO 
 RMS     Displacement      .101944      .001200     NO 
 Predicted change in Energy=-1.018004D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.152356    -.270367   -2.593734
    2          8           -.898078     .098764   -1.747325
    3          1            .059274     .008915   -1.748459
    4          7           1.139192    -.133669     .986695
    5          7           -.208560     .107751    1.055092
    6          1           1.327897    -.939960    1.581531
    7          1           1.616328     .624294    1.481689
    8          1           -.667904    -.638053     .571123
    9          1           -.405009     .937117     .503802
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .957770    .000000
  3  H    1.503508    .961560    .000000
  4  N    4.253158   3.417508   2.944082    .000000
  5  N    3.787830   2.886011   2.818049   1.370911    .000000
  6  H    4.902331   4.137052   3.687628   1.019580   1.932753
  7  H    5.007504   4.126130   3.638264   1.023321   1.943969
  8  H    3.222764   2.443580   2.515515   1.921640   1.000723
  9  H    3.407531   2.452249   2.479878   1.940187   1.015067
              6          7          8          9
  6  H     .000000
  7  H    1.593754    .000000
  8  H    2.257276   2.764122    .000000
  9  H    2.772703   2.267140   1.598376    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.822195    -.315337     .316321
    2          8          -1.970584    -.057299    -.037935
    3          1          -1.503611    -.894239    -.115821
    4          7           1.414556    -.524372     .007133
    5          7            .812000     .707018     .007974
    6          1           2.050405    -.545350     .803876
    7          1           2.055663    -.556241    -.789832
    8          1            .188798     .731183     .790587
    9          1            .209718     .759854    -.807395
 ----------------------------------------------------------
 Rotational constants (GHZ):     31.1425922      4.1783803      3.8350930
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.7154841011 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.28D+00 DiagD=T ESCF=   1122.904325 Diff= 1.08D+02 RMSDP= 3.69D-01.
 It=  2 PL= 3.16D-01 DiagD=T ESCF=    414.809374 Diff=-7.08D+01 RMSDP= 1.43D-01.
 It=  3 PL= 2.00D-01 DiagD=T ESCF=     76.843174 Diff=-3.38D+01 RMSDP= 1.01D-01.
 It=  4 PL= 9.85D-02 DiagD=T ESCF=    -75.542810 Diff=-1.52D+01 RMSDP= 1.72D-02.
 It=  5 PL= 6.84D-02 DiagD=F ESCF=    -15.942358 Diff= 5.96D+00 RMSDP= 7.10D-03.
 It=  6 PL= 3.76D-02 DiagD=F ESCF=    -19.072998 Diff=-3.13D-01 RMSDP= 1.35D-02.
 It=  7 PL= 3.18D-02 DiagD=F ESCF=    -25.189351 Diff=-6.12D-01 RMSDP= 2.79D-03.
 It=  8 PL= 4.78D-03 DiagD=F ESCF=    -21.039392 Diff= 4.15D-01 RMSDP= 6.64D-04.
 It=  9 PL= 2.42D-03 DiagD=F ESCF=    -21.049432 Diff=-1.00D-03 RMSDP= 6.73D-04.
 It= 10 PL= 8.76D-05 DiagD=F ESCF=    -21.055837 Diff=-6.41D-04 RMSDP= 4.68D-05.
 It= 11 PL= 1.28D-04 DiagD=F ESCF=    -21.052902 Diff= 2.94D-04 RMSDP= 3.24D-05.
 It= 12 PL= 7.64D-05 DiagD=F ESCF=    -21.052922 Diff=-2.01D-06 RMSDP= 4.48D-05.
 It= 13 PL= 8.26D-06 DiagD=F ESCF=    -21.052945 Diff=-2.29D-06 RMSDP= 3.50D-06.
 It= 14 PL= 1.83D-06 DiagD=F ESCF=    -21.052931 Diff= 1.40D-06 RMSDP= 7.54D-07.
 It= 15 PL= 7.30D-07 DiagD=F ESCF=    -21.052931 Diff=-1.19D-09 RMSDP= 5.21D-07.
 Energy=    -.077369601371 NIter=  16.
 Dipole moment=  -.274465  -.647175   .149792
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.002294156    -.000842520    -.002395938
    2          8            .001576835     .000218591     .001921947
    3          1            .001506540     .000449783     .000636539
    4          7            .015002061     .000312277     .010223028
    5          7           -.004504346     .009522608     .004189595
    6          1           -.001274077    -.001522954    -.004317164
    7          1           -.003356288    -.000441258    -.005803992
    8          1           -.006849510    -.009127934    -.004843296
    9          1            .000192942     .001431408     .000389280
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .015002061 RMS      .005101440
 Internal  Forces:  Max      .012289050 RMS      .003561385

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  15 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 15
 Trust test= 1.35D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01
     Eigenvalues ---     .00078    .00213    .01092    .01846    .02845
     Eigenvalues ---     .04583    .05251    .09537    .10963    .14203
     Eigenvalues ---     .16580    .18011    .20603    .21787    .35756
     Eigenvalues ---     .36429    .40355    .47831    .57257    .58043
     Eigenvalues ---    1.425271000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.52433113D-04.
 Quartic linear search produced a step of  -.28714.
 Iteration  1 RMS(Cart)=   .12607398 RMS(Int)=   .00622958
 Iteration  2 RMS(Cart)=   .00647637 RMS(Int)=   .00117282
 Iteration  3 RMS(Cart)=   .00112646 RMS(Int)=   .00037827
 Iteration  4 RMS(Cart)=   .00018383 RMS(Int)=   .00033370
 Iteration  5 RMS(Cart)=   .00003364 RMS(Int)=   .00033196
 Iteration  6 RMS(Cart)=   .00000544 RMS(Int)=   .00033192
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80992    .00305    .00013   -.00060   -.00047   1.80945
    R2        1.81709    .00066   -.00010    .00194    .00184   1.81893
    R3        5.56351   -.00045   -.02908   -.19458   -.22366   5.33985
    R4        2.59065    .01128   -.00015   -.01136   -.01151   2.57914
    R5        1.92673   -.00155   -.00041   -.00518   -.00559   1.92114
    R6        1.93380   -.00470   -.00039   -.00601   -.00640   1.92740
    R7        1.89109    .01229   -.00026    .01336    .01310   1.90420
    R8        1.91820    .00092   -.00014    .00040    .00025   1.91845
    A1        1.80007    .00280   -.00049    .01246    .01197   1.81204
    A2        1.94834   -.00168    .01841   -.09998   -.08157   1.86677
    A3        1.24212    .00101    .01457   -.04748   -.03324   1.20888
    A4        2.27601   -.00178   -.01206   -.00248   -.01411   2.26190
    A5        1.86723    .00013    .00008    .01721    .01656   1.88378
    A6        2.19511   -.00193    .00235   -.04316   -.04012   2.15499
    A7        1.87949   -.00143    .00239    .02074    .02246   1.90195
    A8        1.78978    .00349    .00417    .04652    .05015   1.83993
    A9        1.87118    .00253    .00118    .00012    .00123   1.87241
   A10        1.88289   -.00035    .00242    .01135    .01370   1.89659
   A11        1.83116    .00014    .00012    .02227    .02224   1.85339
    D1        3.58949   -.00009   -.02538    .02929    .00391   3.59340
    D2        -.08907   -.00072    .02520    .01869    .04382   -.04525
    D3        1.59698    .00072    .03911    .00348    .04293   1.63990
    D4       -1.81036   -.00007    .01271    .01464    .02708  -1.78328
    D5        1.00317    .00049   -.05575   -.08323   -.13881    .86437
    D6       -1.22612    .00228   -.04513   -.07143   -.11611  -1.34222
    D7        3.14380   -.00112   -.05098   -.14112   -.19259   2.95121
    D8        5.32239   -.00072   -.05762   -.11423   -.17177   5.15062
    D9        3.09310    .00107   -.04699   -.10243   -.14907   2.94403
   D10        1.17983   -.00234   -.05285   -.17212   -.22555    .95428
         Item               Value     Threshold  Converged?
 Maximum Force             .012289      .000450     NO 
 RMS     Force             .003561      .000300     NO 
 Maximum Displacement      .407493      .001800     NO 
 RMS     Displacement      .125553      .001200     NO 
 Predicted change in Energy=-3.563783D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.171499    -.293558   -2.433858
    2          8           -.840280     .077243   -1.615537
    3          1            .113154    -.037922   -1.680177
    4          7           1.110474    -.152199     .961227
    5          7           -.236394     .068434     .962356
    6          1           1.295775    -.960357    1.549499
    7          1           1.575111     .630484    1.421433
    8          1           -.652445    -.616553     .351564
    9          1           -.417836     .972945     .538595
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .957522    .000000
  3  H    1.511197    .962536    .000000
  4  N    4.093163   3.240031   2.825725    .000000
  5  N    3.541148   2.647695   2.667673   1.364820    .000000
  6  H    4.732779   3.956867   3.560939   1.016622   1.936669
  7  H    4.822964   3.919614   3.493432   1.019936   1.951461
  8  H    2.851722   2.094307   2.246981   1.922290   1.007658
  9  H    3.317758   2.370871   2.495347   1.944299   1.015202
              6          7          8          9
  6  H     .000000
  7  H    1.620248    .000000
  8  H    2.312750   2.767982    .000000
  9  H    2.774175   2.206472   1.617568    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.694432    -.278789    -.317326
    2          8           1.832256    -.076794     .046954
    3          1           1.406391    -.936864     .120400
    4          7          -1.381042    -.489383    -.000857
    5          7           -.699683     .692507    -.041096
    6          1          -2.007539    -.516920    -.801021
    7          1          -1.987797    -.494622     .818953
    8          1            .015916     .601682    -.744689
    9          1           -.214378     .818003     .841721
 ----------------------------------------------------------
 Rotational constants (GHZ):     32.7515488      4.7043999      4.3068649
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        54.0497639168 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.24D+00 DiagD=T ESCF=   1145.218714 Diff= 1.10D+02 RMSDP= 3.69D-01.
 It=  2 PL= 3.19D-01 DiagD=T ESCF=    400.827017 Diff=-7.44D+01 RMSDP= 1.41D-01.
 It=  3 PL= 1.97D-01 DiagD=T ESCF=     68.992764 Diff=-3.32D+01 RMSDP= 9.53D-02.
 It=  4 PL= 8.88D-02 DiagD=T ESCF=    -69.851045 Diff=-1.39D+01 RMSDP= 1.60D-02.
 It=  5 PL= 5.79D-02 DiagD=F ESCF=    -16.672785 Diff= 5.32D+00 RMSDP= 6.85D-03.
 It=  6 PL= 2.62D-02 DiagD=F ESCF=    -19.670574 Diff=-3.00D-01 RMSDP= 7.15D-03.
 It=  7 PL= 2.98D-03 DiagD=F ESCF=    -20.953168 Diff=-1.28D-01 RMSDP= 7.52D-04.
 It=  8 PL= 2.06D-03 DiagD=F ESCF=    -20.401081 Diff= 5.52D-02 RMSDP= 4.86D-04.
 It=  9 PL= 1.18D-03 DiagD=F ESCF=    -20.405518 Diff=-4.44D-04 RMSDP= 6.66D-04.
 It= 10 PL= 1.01D-04 DiagD=F ESCF=    -20.410676 Diff=-5.16D-04 RMSDP= 2.55D-05.
 It= 11 PL= 4.19D-05 DiagD=F ESCF=    -20.407685 Diff= 2.99D-04 RMSDP= 5.98D-06.
 It= 12 PL= 2.36D-05 DiagD=F ESCF=    -20.407685 Diff=-7.19D-08 RMSDP= 7.93D-06.
 Energy=    -.074998324342 NIter=  13.
 Dipole moment=   .315876  -.634692  -.051555
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.001558634    -.000983866    -.002340587
    2          8           -.000422839     .001765867    -.009118233
    3          1            .001033300     .000343564    -.002577907
    4          7            .020393193     .000347905     .000074740
    5          7           -.009940321     .007127444     .017702126
    6          1           -.001953645     .001033096    -.000767912
    7          1           -.003569755    -.003135146    -.001575515
    8          1           -.004046362    -.005371512    -.000718112
    9          1            .000065063    -.001127352    -.000678602
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .020393193 RMS      .006266125
 Internal  Forces:  Max      .028896352 RMS      .008563541

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  16 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15
 Trust test=-6.65D+00 RLast= 4.91D-01 DXMaxT set to 3.54D-01
 Energy Rises -- skip Quadratic search.
 Quartic linear search produced a step of  -.79695.
 Iteration  1 RMS(Cart)=   .09973155 RMS(Int)=   .00386988
 Iteration  2 RMS(Cart)=   .00410759 RMS(Int)=   .00054220
 Iteration  3 RMS(Cart)=   .00054285 RMS(Int)=   .00008426
 Iteration  4 RMS(Cart)=   .00006996 RMS(Int)=   .00004749
 Iteration  5 RMS(Cart)=   .00000987 RMS(Int)=   .00004645
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80945    .00292    .00037    .00000    .00037   1.80983
    R2        1.81893    .00129   -.00147    .00000   -.00147   1.81746
    R3        5.33985    .01350    .17825    .00000    .17825   5.51809
    R4        2.57914    .01385    .00917    .00000    .00917   2.58831
    R5        1.92114   -.00162    .00446    .00000    .00446   1.92559
    R6        1.92740   -.00474    .00510    .00000    .00510   1.93250
    R7        1.90420    .00576   -.01044    .00000   -.01044   1.89376
    R8        1.91845   -.00073   -.00020    .00000   -.00020   1.91825
    A1        1.81204    .00106   -.00954    .00000   -.00954   1.80250
    A2        1.86677    .02009    .06501    .00000    .06501   1.93177
    A3        1.20888    .02890    .02649    .00000    .02652   1.23540
    A4        2.26190   -.00132    .01125    .00000    .01123   2.27313
    A5        1.88378   -.01180   -.01319    .00000   -.01312   1.87067
    A6        2.15499   -.00455    .03197    .00000    .03192   2.18691
    A7        1.90195   -.00905   -.01790    .00000   -.01778   1.88417
    A8        1.83993    .00291   -.03997    .00000   -.03984   1.80009
    A9        1.87241    .00279   -.00098    .00000   -.00097   1.87144
   A10        1.89659   -.00005   -.01092    .00000   -.01091   1.88568
   A11        1.85339   -.00006   -.01772    .00000   -.01769   1.83570
    D1        3.59340   -.00004   -.00312    .00000   -.00312   3.59029
    D2        -.04525    .00052   -.03493    .00000   -.03496   -.08020
    D3        1.63990    .00802   -.03421    .00000   -.03423   1.60568
    D4       -1.78328   -.00712   -.02158    .00000   -.02153  -1.80481
    D5         .86437    .00278    .11062    .00000    .11059    .97496
    D6       -1.34222   -.00209    .09253    .00000    .09247  -1.24976
    D7        2.95121    .00523    .15348    .00000    .15355   3.10476
    D8        5.15062    .00145    .13689    .00000    .13688   5.28750
    D9        2.94403   -.00342    .11880    .00000    .11875   3.06278
   D10         .95428    .00390    .17975    .00000    .17983   1.13411
         Item               Value     Threshold  Converged?
 Maximum Force             .028896      .000450     NO 
 RMS     Force             .008564      .000300     NO 
 Maximum Displacement      .323477      .001800     NO 
 RMS     Displacement      .099998      .001200     NO 
 Predicted change in Energy=-2.408150D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.164582    -.275037   -2.574914
    2          8           -.894600     .094678   -1.733696
    3          1            .062400     .000185   -1.747863
    4          7           1.125516    -.137029     .968319
    5          7           -.222414     .099783    1.023208
    6          1           1.313784    -.943849    1.561544
    7          1           1.599814     .626167    1.456532
    8          1           -.673828    -.634813     .512461
    9          1           -.414576     .946300     .496991
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .957719    .000000
  3  H    1.505073    .961759    .000000
  4  N    4.221148   3.381633   2.920049    .000000
  5  N    3.738269   2.837672   2.787450   1.369674    .000000
  6  H    4.868254   4.100501   3.661877   1.018980   1.933618
  7  H    4.970574   4.084377   3.608829   1.022633   1.945601
  8  H    3.146770   2.371944   2.460552   1.921778   1.002132
  9  H    3.389805   2.435498   2.482340   1.941040   1.015097
              6          7          8          9
  6  H     .000000
  7  H    1.599310    .000000
  8  H    2.268630   2.766005    .000000
  9  H    2.773656   2.254100   1.602301    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.796566    -.307789    -.316852
    2          8           1.942525    -.061353     .039672
    3          1           1.483961    -.903260     .116424
    4          7          -1.407898    -.517450    -.006011
    5          7           -.789297     .704544    -.014490
    6          1          -2.041755    -.539490    -.803545
    7          1          -2.042115    -.544178     .795758
    8          1           -.145754     .706073    -.782682
    9          1           -.210736     .769811     .817031
 ----------------------------------------------------------
 Rotational constants (GHZ):     31.4431348      4.2781965      3.9246989
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.9688862525 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.49D-01 DiagD=T ESCF=     91.039748 Diff= 4.77D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.71D-02 DiagD=T ESCF=    -14.841435 Diff=-1.06D+01 RMSDP= 1.33D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.512283 Diff=-5.67D-01 RMSDP= 6.00D-03.
 It=  4 PL= 3.93D-03 DiagD=F ESCF=    -21.249831 Diff=-7.38D-02 RMSDP= 1.10D-03.
 It=  5 PL= 2.21D-03 DiagD=F ESCF=    -21.069360 Diff= 1.80D-02 RMSDP= 5.76D-04.
 3-point extrapolation.
 It=  6 PL= 1.22D-03 DiagD=F ESCF=    -21.075811 Diff=-6.45D-04 RMSDP= 7.00D-04.
 It=  7 PL= 8.45D-03 DiagD=F ESCF=    -21.132192 Diff=-5.64D-03 RMSDP= 1.78D-03.
 It=  8 PL= 3.76D-03 DiagD=F ESCF=    -21.053473 Diff= 7.87D-03 RMSDP= 9.56D-04.
 It=  9 PL= 2.08D-03 DiagD=F ESCF=    -21.071058 Diff=-1.76D-03 RMSDP= 1.17D-03.
 It= 10 PL= 4.75D-05 DiagD=F ESCF=    -21.087823 Diff=-1.68D-03 RMSDP= 2.55D-05.
 It= 11 PL= 2.47D-05 DiagD=F ESCF=    -21.078447 Diff= 9.38D-04 RMSDP= 1.19D-05.
 It= 12 PL= 1.21D-05 DiagD=F ESCF=    -21.078450 Diff=-2.96D-07 RMSDP= 1.24D-05.
 It= 13 PL= 2.89D-06 DiagD=F ESCF=    -21.078452 Diff=-2.06D-07 RMSDP= 7.80D-07.
 It= 14 PL= 1.67D-06 DiagD=F ESCF=    -21.078451 Diff= 1.06D-07 RMSDP= 3.96D-07.
 Energy=    -.077463388174 NIter=  15.
 Dipole moment=   .283074  -.645511  -.129671
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.002117396    -.000870357    -.002367881
    2          8            .001332125     .000362561     .000858768
    3          1            .001369283     .000391619     .000110693
    4          7            .016070093     .000289538     .007987690
    5          7           -.005754457     .009037863     .006419204
    6          1           -.001426540    -.000976785    -.003577239
    7          1           -.003452971    -.001021063    -.004919281
    8          1           -.006182838    -.008071426    -.004698471
    9          1            .000162701     .000858049     .000186517
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .016070093 RMS      .004992101
 Internal  Forces:  Max      .011979540 RMS      .003548288

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  17 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17

     Eigenvalues ---     .00129    .00307    .01595    .01867    .04139
     Eigenvalues ---     .04925    .06999    .10611    .11735    .14949
     Eigenvalues ---     .16567    .17625    .21783    .25516    .35775
     Eigenvalues ---     .36441    .40956    .45691    .57204    .57966
     Eigenvalues ---    1.075691000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.07520450D-04.
 Quartic linear search produced a step of  -.04133.
 Iteration  1 RMS(Cart)=   .02808719 RMS(Int)=   .00036304
 Iteration  2 RMS(Cart)=   .00041821 RMS(Int)=   .00010392
 Iteration  3 RMS(Cart)=   .00001245 RMS(Int)=   .00010314
 Iteration  4 RMS(Cart)=   .00000044 RMS(Int)=   .00010314
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80983    .00301    .00000    .00315    .00315   1.81298
    R2        1.81746    .00071   -.00002    .00059    .00058   1.81804
    R3        5.51809    .00108    .00188    .03394    .03582   5.55391
    R4        2.58831    .01198    .00010    .00308    .00318   2.59149
    R5        1.92559   -.00157    .00005   -.00338   -.00334   1.92226
    R6        1.93250   -.00471    .00005   -.00795   -.00790   1.92460
    R7        1.89376    .01110   -.00011    .01611    .01600   1.90976
    R8        1.91825    .00059    .00000   -.00060   -.00060   1.91765
    A1        1.80250    .00241   -.00010    .00733    .00723   1.80974
    A2        1.93177    .00059    .00068   -.00215   -.00147   1.93031
    A3        1.23540    .00428    .00028    .01574    .01618   1.25159
    A4        2.27313   -.00166    .00012   -.01524   -.01537   2.25776
    A5        1.87067   -.00143   -.00014    .00421    .00421   1.87487
    A6        2.18691   -.00195    .00034   -.01632   -.01623   2.17068
    A7        1.88417   -.00252   -.00019    .00486    .00479   1.88896
    A8        1.80009    .00316   -.00043    .02356    .02287   1.82296
    A9        1.87144    .00239   -.00001   -.00099   -.00100   1.87044
   A10        1.88568   -.00039   -.00012    .00289    .00277   1.88845
   A11        1.83570   -.00004   -.00019    .01040    .01020   1.84591
    D1        3.59029   -.00007   -.00003   -.01180   -.01183   3.57846
    D2        -.08020   -.00063   -.00037   -.00364   -.00401   -.08421
    D3        1.60568    .00136   -.00036    .01861    .01809   1.62377
    D4       -1.80481   -.00079   -.00023   -.02410   -.02418  -1.82899
    D5         .97496    .00049    .00117   -.02997   -.02880    .94616
    D6       -1.24976    .00144    .00098   -.01480   -.01380  -1.26356
    D7        3.10476   -.00037    .00161   -.04589   -.04429   3.06047
    D8        5.28750   -.00043    .00144   -.04286   -.04142   5.24608
    D9        3.06278    .00052    .00125   -.02769   -.02643   3.03636
   D10        1.13411   -.00130    .00189   -.05878   -.05692   1.07720
         Item               Value     Threshold  Converged?
 Maximum Force             .011980      .000450     NO 
 RMS     Force             .003548      .000300     NO 
 Maximum Displacement      .108580      .001800     NO 
 RMS     Displacement      .028258      .001200     NO 
 Predicted change in Energy=-3.005247D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.159090    -.287536   -2.591756
    2          8           -.887359     .074221   -1.745753
    3          1            .070374    -.016337   -1.756437
    4          7           1.127476    -.144547     .982877
    5          7           -.221436     .092449    1.052788
    6          1           1.324151    -.958037    1.561045
    7          1           1.610130     .621417    1.449348
    8          1           -.679905    -.633720     .520059
    9          1           -.416804     .959156     .562454
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .959389    .000000
  3  H    1.510923    .962064    .000000
  4  N    4.245801   3.398947   2.939004    .000000
  5  N    3.782365   2.876738   2.826435   1.371356    .000000
  6  H    4.884855   4.109896   3.669392   1.017214   1.936668
  7  H    4.982498   4.092132   3.613120   1.018455   1.947228
  8  H    3.167468   2.382882   2.475180   1.928760   1.010601
  9  H    3.471926   2.516417   2.562457   1.944150   1.014779
              6          7          8          9
  6  H     .000000
  7  H    1.609016    .000000
  8  H    2.281462   2.771859    .000000
  9  H    2.775560   2.238104   1.615015    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.821881    -.300185    -.305107
    2          8           1.959351    -.059205     .038980
    3          1           1.504511    -.902648     .124383
    4          7          -1.407275    -.524842    -.004117
    5          7           -.811881     .710407    -.020932
    6          1          -2.029352    -.574061    -.807436
    7          1          -2.028771    -.568018     .801569
    8          1           -.143004     .708875    -.778505
    9          1           -.265976     .810725     .828598
 ----------------------------------------------------------
 Rotational constants (GHZ):     30.7283706      4.2181471      3.8644749
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.7316072314 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.52D-01 DiagD=T ESCF=     88.959897 Diff= 4.56D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.80D-02 DiagD=T ESCF=    -15.356925 Diff=-1.04D+01 RMSDP= 1.27D-02.
 It=  3 PL= 2.08D-02 DiagD=F ESCF=    -20.692120 Diff=-5.34D-01 RMSDP= 5.62D-03.
 It=  4 PL= 4.03D-03 DiagD=F ESCF=    -21.347613 Diff=-6.55D-02 RMSDP= 1.03D-03.
 It=  5 PL= 2.26D-03 DiagD=F ESCF=    -21.175011 Diff= 1.73D-02 RMSDP= 5.49D-04.
 3-point extrapolation.
 It=  6 PL= 1.28D-03 DiagD=F ESCF=    -21.180790 Diff=-5.78D-04 RMSDP= 6.88D-04.
 It=  7 PL= 7.99D-03 DiagD=F ESCF=    -21.218926 Diff=-3.81D-03 RMSDP= 1.49D-03.
 It=  8 PL= 3.47D-03 DiagD=F ESCF=    -21.164686 Diff= 5.42D-03 RMSDP= 8.22D-04.
 It=  9 PL= 1.97D-03 DiagD=F ESCF=    -21.177541 Diff=-1.29D-03 RMSDP= 1.04D-03.
 It= 10 PL= 7.53D-05 DiagD=F ESCF=    -21.190676 Diff=-1.31D-03 RMSDP= 1.58D-05.
 It= 11 PL= 3.90D-05 DiagD=F ESCF=    -21.183305 Diff= 7.37D-04 RMSDP= 8.04D-06.
 It= 12 PL= 2.31D-05 DiagD=F ESCF=    -21.183306 Diff=-1.28D-07 RMSDP= 1.03D-05.
 It= 13 PL= 3.97D-06 DiagD=F ESCF=    -21.183307 Diff=-1.25D-07 RMSDP= 8.72D-07.
 Energy=    -.077848732048 NIter=  14.
 Dipole moment=   .288157  -.648287  -.095831
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000716192    -.000427489    -.001120370
    2          8            .000722098     .000329970     .001483501
    3          1            .000685033     .000071153    -.000264013
    4          7            .011909332    -.000280658     .002565990
    5          7           -.006100126     .003787274     .004592523
    6          1           -.001424547    -.000056592    -.001933580
    7          1           -.002536171    -.000673624    -.002284137
    8          1           -.002703331    -.002214627    -.002255423
    9          1            .000163904    -.000535407    -.000784492
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .011909332 RMS      .003118466
 Internal  Forces:  Max      .008756571 RMS      .002059907

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  18 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18
 Trust test= 1.28D+00 RLast= 1.13D-01 DXMaxT set to 3.54D-01
     Eigenvalues ---     .00126    .00325    .01625    .02016    .04268
     Eigenvalues ---     .05249    .06743    .10616    .12002    .15135
     Eigenvalues ---     .16949    .17677    .21762    .25867    .35481
     Eigenvalues ---     .35885    .39875    .49187    .57676    .58373
     Eigenvalues ---     .706701000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.43262170D-04.
 Quartic linear search produced a step of   .43185.
 Iteration  1 RMS(Cart)=   .02261274 RMS(Int)=   .00046778
 Iteration  2 RMS(Cart)=   .00054371 RMS(Int)=   .00004670
 Iteration  3 RMS(Cart)=   .00002065 RMS(Int)=   .00004531
 Iteration  4 RMS(Cart)=   .00000074 RMS(Int)=   .00004531
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81298    .00135    .00136    .00205    .00341   1.81639
    R2        1.81804   -.00001    .00025   -.00028   -.00003   1.81801
    R3        5.55391   -.00034    .01547    .01338    .02885   5.58276
    R4        2.59149    .00876    .00137    .01508    .01645   2.60794
    R5        1.92226   -.00133   -.00144   -.00419   -.00563   1.91662
    R6        1.92460   -.00275   -.00341   -.00721   -.01062   1.91398
    R7        1.90976    .00401    .00691    .00662    .01353   1.92329
    R8        1.91765   -.00011   -.00026   -.00136   -.00162   1.91604
    A1        1.80974    .00063    .00312    .00194    .00507   1.81480
    A2        1.93031   -.00123   -.00063   -.03747   -.03811   1.89220
    A3        1.25159    .00196    .00699   -.00186    .00519   1.25678
    A4        2.25776   -.00077   -.00664    .01044    .00370   2.26146
    A5        1.87487   -.00104    .00182   -.00637   -.00450   1.87038
    A6        2.17068   -.00097   -.00701   -.01848   -.02561   2.14506
    A7        1.88896   -.00162    .00207   -.01115   -.00903   1.87994
    A8        1.82296    .00173    .00988    .01249    .02227   1.84523
    A9        1.87044    .00165   -.00043   -.00010   -.00056   1.86989
   A10        1.88845   -.00082    .00120   -.01213   -.01096   1.87750
   A11        1.84591   -.00072    .00441   -.01297   -.00862   1.83728
    D1        3.57846   -.00003   -.00511    .03008    .02497   3.60343
    D2        -.08421   -.00026   -.00173   -.01487   -.01660   -.10080
    D3        1.62377    .00007    .00781   -.02698   -.01923   1.60454
    D4       -1.82899    .00028   -.01044   -.00395   -.01433  -1.84331
    D5         .94616   -.00005   -.01244    .04212    .02969    .97585
    D6       -1.26356    .00029   -.00596    .03015    .02422  -1.23934
    D7        3.06047   -.00043   -.01913    .02410    .00499   3.06546
    D8        5.24608    .00036   -.01789    .06301    .04509   5.29117
    D9        3.03636    .00071   -.01141    .05104    .03962   3.07598
   D10        1.07720   -.00002   -.02458    .04498    .02039   1.09759
         Item               Value     Threshold  Converged?
 Maximum Force             .008757      .000450     NO 
 RMS     Force             .002060      .000300     NO 
 Maximum Displacement      .055855      .001800     NO 
 RMS     Displacement      .022689      .001200     NO 
 Predicted change in Energy=-2.108575D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.169608    -.287841   -2.568288
    2          8           -.870639     .084965   -1.734308
    3          1            .087407     .007422   -1.775212
    4          7           1.130173    -.143616     .984778
    5          7           -.226702     .098498    1.054388
    6          1           1.319016    -.956959    1.560521
    7          1           1.604581     .628726    1.436726
    8          1           -.690775    -.643618     .535025
    9          1           -.413432     .947123     .531885
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .961192    .000000
  3  H    1.515334    .962049    .000000
  4  N    4.234864   3.383626   2.954271    .000000
  5  N    3.763258   2.862108   2.848437   1.380063    .000000
  6  H    4.867036   4.090977   3.684292   1.014233   1.938918
  7  H    4.957455   4.059291   3.606159   1.012834   1.944459
  8  H    3.160129   2.390200   2.523216   1.941168   1.017761
  9  H    3.421697   2.467384   2.540979   1.943590   1.013924
              6          7          8          9
  6  H     .000000
  7  H    1.615942    .000000
  8  H    2.277957   2.774993    .000000
  9  H    2.772183   2.234388   1.614741    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.810252    -.271130    -.327542
    2          8           1.946312    -.063193     .038872
    3          1           1.519649    -.920710     .129213
    4          7          -1.404966    -.527306    -.010711
    5          7           -.807115     .716537    -.009297
    6          1          -2.023766    -.561069    -.813590
    7          1          -2.006827    -.580836     .802142
    8          1           -.150257     .734430    -.786507
    9          1           -.234983     .780237     .825358
 ----------------------------------------------------------
 Rotational constants (GHZ):     30.3563172      4.2582393      3.8939018
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.7352138168 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.47D-01 DiagD=T ESCF=     88.352460 Diff= 4.50D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.540597 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.04D-02 DiagD=F ESCF=    -20.786605 Diff=-5.25D-01 RMSDP= 5.33D-03.
 It=  4 PL= 3.54D-03 DiagD=F ESCF=    -21.392064 Diff=-6.05D-02 RMSDP= 9.59D-04.
 It=  5 PL= 2.00D-03 DiagD=F ESCF=    -21.234850 Diff= 1.57D-02 RMSDP= 5.08D-04.
 3-point extrapolation.
 It=  6 PL= 1.14D-03 DiagD=F ESCF=    -21.239874 Diff=-5.02D-04 RMSDP= 6.30D-04.
 It=  7 PL= 7.45D-03 DiagD=F ESCF=    -21.276044 Diff=-3.62D-03 RMSDP= 1.43D-03.
 It=  8 PL= 3.22D-03 DiagD=F ESCF=    -21.224898 Diff= 5.11D-03 RMSDP= 7.85D-04.
 It=  9 PL= 1.84D-03 DiagD=F ESCF=    -21.236764 Diff=-1.19D-03 RMSDP= 9.86D-04.
 It= 10 PL= 1.18D-04 DiagD=F ESCF=    -21.248705 Diff=-1.19D-03 RMSDP= 2.22D-05.
 It= 11 PL= 6.41D-05 DiagD=F ESCF=    -21.242019 Diff= 6.69D-04 RMSDP= 1.20D-05.
 It= 12 PL= 3.80D-05 DiagD=F ESCF=    -21.242022 Diff=-2.73D-07 RMSDP= 1.66D-05.
 It= 13 PL= 5.64D-06 DiagD=F ESCF=    -21.242025 Diff=-3.15D-07 RMSDP= 1.19D-06.
 It= 14 PL= 3.27D-06 DiagD=F ESCF=    -21.242023 Diff= 1.83D-07 RMSDP= 6.15D-07.
 Energy=    -.078064515915 NIter=  15.
 Dipole moment=   .312237  -.645526  -.122858
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000370923     .000106907     .000203271
    2          8           -.000199585     .000003835     .000401313
    3          1            .000389738    -.000211578    -.000623443
    4          7           -.001374937    -.000478251    -.000743105
    5          7            .000859636    -.001682331     .000480707
    6          1           -.000027016    -.000091280    -.000257392
    7          1            .000088051     .000607747     .000325066
    8          1            .000427141     .001317121     .000795069
    9          1           -.000533952     .000427830    -.000581486
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001682331 RMS      .000648702
 Internal  Forces:  Max      .001642796 RMS      .000574663

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  19 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19
 Trust test= 1.02D+00 RLast= 1.07D-01 DXMaxT set to 3.54D-01
     Eigenvalues ---     .00129    .00347    .01630    .02143    .03744
     Eigenvalues ---     .05171    .07193    .10428    .11719    .14987
     Eigenvalues ---     .16898    .17657    .21894    .27491    .35740
     Eigenvalues ---     .36769    .40079    .49671    .57663    .58486
     Eigenvalues ---     .767121000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.64399216D-05.
 Quartic linear search produced a step of   .00505.
 Iteration  1 RMS(Cart)=   .01335105 RMS(Int)=   .00006098
 Iteration  2 RMS(Cart)=   .00006690 RMS(Int)=   .00002012
 Iteration  3 RMS(Cart)=   .00000080 RMS(Int)=   .00002012
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81639   -.00033    .00002    .00006    .00008   1.81647
    R2        1.81801   -.00014    .00000   -.00007   -.00008   1.81793
    R3        5.58276   -.00019    .00015   -.02846   -.02831   5.55445
    R4        2.60794   -.00069    .00008   -.00046   -.00038   2.60756
    R5        1.91662   -.00008   -.00003   -.00042   -.00045   1.91617
    R6        1.91398    .00065   -.00005    .00062    .00057   1.91455
    R7        1.92329   -.00156    .00007   -.00106   -.00099   1.92230
    R8        1.91604    .00076   -.00001    .00206    .00206   1.91809
    A1        1.81480   -.00051    .00003   -.00180   -.00178   1.81302
    A2        1.89220   -.00064   -.00019   -.00655   -.00674   1.88546
    A3        1.25678    .00164    .00003    .01503    .01507   1.27185
    A4        2.26146   -.00024    .00002   -.00254   -.00260   2.25887
    A5        1.87038   -.00048   -.00002    .00055    .00055   1.87093
    A6        2.14506   -.00021   -.00013   -.00422   -.00440   2.14067
    A7        1.87994   -.00072   -.00005   -.00239   -.00241   1.87752
    A8        1.84523    .00026    .00011    .00246    .00254   1.84776
    A9        1.86989    .00046    .00000    .00224    .00224   1.87213
   A10        1.87750    .00052   -.00006    .00280    .00274   1.88024
   A11        1.83728   -.00041   -.00004   -.00158   -.00163   1.83566
    D1        3.60343   -.00005    .00013   -.00204   -.00191   3.60152
    D2        -.10080   -.00018   -.00008    .00467    .00459   -.09622
    D3        1.60454    .00053   -.00010    .01783    .01771   1.62225
    D4       -1.84331   -.00034   -.00007   -.00238   -.00243  -1.84574
    D5         .97585    .00002    .00015    .00416    .00432    .98017
    D6       -1.23934   -.00005    .00012    .00481    .00492  -1.23442
    D7        3.06546    .00023    .00003    .00285    .00288   3.06834
    D8        5.29117    .00003    .00023    .00361    .00385   5.29501
    D9        3.07598   -.00003    .00020    .00426    .00444   3.08042
   D10        1.09759    .00024    .00010    .00230    .00240   1.09999
         Item               Value     Threshold  Converged?
 Maximum Force             .001643      .000450     NO 
 RMS     Force             .000575      .000300     NO 
 Maximum Displacement      .028403      .001800     NO 
 RMS     Displacement      .013342      .001200     NO 
 Predicted change in Energy=-2.822135D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.165210    -.288230   -2.567841
    2          8           -.863100     .083801   -1.734600
    3          1            .094349     .001294   -1.778708
    4          7           1.122362    -.146105     .970997
    5          7           -.233153     .097412    1.056418
    6          1           1.317263    -.960494    1.542807
    7          1           1.600827     .627089    1.417860
    8          1           -.705949    -.644521     .545757
    9          1           -.428346     .945572     .534140
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .961232    .000000
  3  H    1.514280    .962009    .000000
  4  N    4.216226   3.363803   2.939289    .000000
  5  N    3.762008   2.861259   2.855598   1.379861    .000000
  6  H    4.848922   4.072583   3.667836   1.013994   1.938950
  7  H    4.937062   4.037834   3.588752   1.013135   1.942853
  8  H    3.167390   2.398996   2.541790   1.942156   1.017239
  9  H    3.418702   2.465531   2.552281   1.946098   1.015012
              6          7          8          9
  6  H     .000000
  7  H    1.617542    .000000
  8  H    2.277572   2.774666    .000000
  9  H    2.774463   2.236053   1.614185    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.803899    -.264236    -.327918
    2          8           1.938656    -.062895     .039213
    3          1           1.518086    -.923899     .124383
    4          7          -1.391851    -.532325    -.011092
    5          7           -.812936     .720220    -.008453
    6          1          -2.010663    -.574884    -.813241
    7          1          -1.990283    -.594454     .804054
    8          1           -.160270     .752800    -.788030
    9          1           -.236511     .792567     .823863
 ----------------------------------------------------------
 Rotational constants (GHZ):     29.9404880      4.2948759      3.9175857
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.7711828387 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.47D-01 DiagD=T ESCF=     88.013468 Diff= 4.47D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.570510 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.04D-02 DiagD=F ESCF=    -20.801315 Diff=-5.23D-01 RMSDP= 5.34D-03.
 It=  4 PL= 3.75D-03 DiagD=F ESCF=    -21.406700 Diff=-6.05D-02 RMSDP= 9.61D-04.
 It=  5 PL= 2.11D-03 DiagD=F ESCF=    -21.248102 Diff= 1.59D-02 RMSDP= 5.10D-04.
 3-point extrapolation.
 It=  6 PL= 1.19D-03 DiagD=F ESCF=    -21.253121 Diff=-5.02D-04 RMSDP= 6.36D-04.
 It=  7 PL= 7.60D-03 DiagD=F ESCF=    -21.288169 Diff=-3.50D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.31D-03 DiagD=F ESCF=    -21.238489 Diff= 4.97D-03 RMSDP= 7.81D-04.
 It=  9 PL= 1.88D-03 DiagD=F ESCF=    -21.250109 Diff=-1.16D-03 RMSDP= 9.83D-04.
 It= 10 PL= 6.14D-05 DiagD=F ESCF=    -21.261871 Diff=-1.18D-03 RMSDP= 1.44D-05.
 It= 11 PL= 3.01D-05 DiagD=F ESCF=    -21.255288 Diff= 6.58D-04 RMSDP= 6.91D-06.
 It= 12 PL= 1.74D-05 DiagD=F ESCF=    -21.255289 Diff=-9.78D-08 RMSDP= 7.74D-06.
 Energy=    -.078113272634 NIter=  13.
 Dipole moment=   .316564  -.641817  -.128169
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000194201     .000137319     .000240908
    2          8           -.000161284    -.000099884     .000188346
    3          1            .000462522    -.000136587    -.000341799
    4          7           -.001533978     .000163631    -.001160592
    5          7            .000078265    -.000981600     .000452399
    6          1            .000010380    -.000031833    -.000043837
    7          1            .000247750     .000212429     .000336040
    8          1            .000587076     .000971123     .000553874
    9          1            .000115067    -.000234599    -.000225339
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001533978 RMS      .000522554
 Internal  Forces:  Max      .001259261 RMS      .000430562

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  20 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20
 Trust test= 1.73D+00 RLast= 3.97D-02 DXMaxT set to 3.54D-01
     Eigenvalues ---     .00120    .00334    .00561    .01638    .03542
     Eigenvalues ---     .05362    .07215    .10340    .11646    .15343
     Eigenvalues ---     .16854    .17911    .24425    .26697    .35721
     Eigenvalues ---     .39785    .41409    .47515    .57830    .58035
     Eigenvalues ---     .763421000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.05281927D-04.
 Quartic linear search produced a step of  2.63167.
 Iteration  1 RMS(Cart)=   .06387466 RMS(Int)=   .00129378
 Iteration  2 RMS(Cart)=   .00145072 RMS(Int)=   .00059777
 Iteration  3 RMS(Cart)=   .00007245 RMS(Int)=   .00059609
 Iteration  4 RMS(Cart)=   .00000381 RMS(Int)=   .00059608
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81647   -.00032    .00020   -.00034   -.00014   1.81633
    R2        1.81793   -.00001   -.00020    .00045    .00025   1.81818
    R3        5.55445   -.00026   -.07451   -.07773   -.15225   5.40220
    R4        2.60756   -.00076   -.00100    .00107    .00007   2.60763
    R5        1.91617    .00000   -.00119   -.00031   -.00149   1.91468
    R6        1.91455    .00043    .00150    .00025    .00175   1.91630
    R7        1.92230   -.00126   -.00260   -.00147   -.00407   1.91824
    R8        1.91809   -.00010    .00541   -.00206    .00335   1.92144
    A1        1.81302   -.00017   -.00468    .00164   -.00304   1.80998
    A2        1.88546   -.00062   -.01773   -.01416   -.03189   1.85357
    A3        1.27185    .00123    .03967    .03628    .07620   1.34805
    A4        2.25887   -.00016   -.00684   -.00407   -.01297   2.24590
    A5        1.87093   -.00044    .00146   -.00029    .00171   1.87264
    A6        2.14067   -.00006   -.01158   -.00695   -.02018   2.12048
    A7        1.87752   -.00031   -.00635    .00387   -.00187   1.87565
    A8        1.84776    .00003    .00667   -.00164    .00395   1.85172
    A9        1.87213   -.00002    .00589   -.00231    .00358   1.87570
   A10        1.88024   -.00030    .00722   -.00988   -.00267   1.87757
   A11        1.83566   -.00005   -.00428   -.00356   -.00786   1.82780
    D1        3.60152   -.00006   -.00503   -.00688   -.01191   3.58960
    D2        -.09622   -.00001    .01207    .01760    .02955   -.06667
    D3        1.62225    .00040    .04661    .04648    .09255   1.71480
    D4       -1.84574   -.00038   -.00638   -.01003   -.01575  -1.86149
    D5         .98017   -.00009    .01138    .00114    .01273    .99290
    D6       -1.23442   -.00018    .01295   -.00025    .01225  -1.22218
    D7        3.06834    .00014    .00758   -.00006    .00777   3.07610
    D8        5.29501    .00012    .01012    .01100    .02133   5.31634
    D9        3.08042    .00003    .01169    .00962    .02084   3.10126
   D10        1.09999    .00035    .00632    .00980    .01636   1.11635
         Item               Value     Threshold  Converged?
 Maximum Force             .001259      .000450     NO 
 RMS     Force             .000431      .000300     NO 
 Maximum Displacement      .139043      .001800     NO 
 RMS     Displacement      .063589      .001200     NO 
 Predicted change in Energy=-1.041739D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.130924    -.276774   -2.541668
    2          8           -.809685     .088954   -1.712888
    3          1            .144415    -.021470   -1.769621
    4          7           1.094598    -.145409     .923722
    5          7           -.253366     .100440    1.087031
    6          1           1.321097    -.962535    1.478323
    7          1           1.598155     .627994    1.343955
    8          1           -.758126    -.641151     .611995
    9          1           -.477600     .942470     .563051
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .961160    .000000
  3  H    1.512523    .962142    .000000
  4  N    4.120574   3.260817   2.858724    .000000
  5  N    3.752314   2.854675   2.886789   1.379897    .000000
  6  H    4.758467   3.978654   3.580408   1.013203   1.939577
  7  H    4.833689   3.928428   3.497073   1.014060   1.942280
  8  H    3.196458   2.437374   2.621198   1.943070   1.015087
  9  H    3.398922   2.453297   2.599508   1.945602   1.016784
              6          7          8          9
  6  H     .000000
  7  H    1.620061    .000000
  8  H    2.275298   2.774627    .000000
  9  H    2.775262   2.239970   1.609020    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.771194    -.221360    -.328296
    2          8           1.898734    -.059856     .041243
    3          1           1.507342    -.937237     .093518
    4          7          -1.323742    -.555409    -.013581
    5          7           -.841932     .737600    -.003360
    6          1          -1.944335    -.639309    -.810076
    7          1          -1.905266    -.670051     .809223
    8          1           -.210266     .833670    -.792138
    9          1           -.248822     .837797     .816414
 ----------------------------------------------------------
 Rotational constants (GHZ):     28.1451916      4.4920503      4.0453496
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        52.9922789932 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.46D-01 DiagD=T ESCF=     88.929253 Diff= 4.56D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.185504 Diff=-1.04D+01 RMSDP= 1.31D-02.
 It=  3 PL= 2.06D-02 DiagD=F ESCF=    -20.743620 Diff=-5.56D-01 RMSDP= 6.05D-03.
 It=  4 PL= 5.53D-03 DiagD=F ESCF=    -21.484546 Diff=-7.41D-02 RMSDP= 1.05D-03.
 It=  5 PL= 3.04D-03 DiagD=F ESCF=    -21.281523 Diff= 2.03D-02 RMSDP= 5.57D-04.
 3-point extrapolation.
 It=  6 PL= 1.69D-03 DiagD=F ESCF=    -21.287402 Diff=-5.88D-04 RMSDP= 6.90D-04.
 It=  7 PL= 1.08D-02 DiagD=F ESCF=    -21.330741 Diff=-4.33D-03 RMSDP= 1.58D-03.
 It=  8 PL= 4.76D-03 DiagD=F ESCF=    -21.269498 Diff= 6.12D-03 RMSDP= 8.67D-04.
 It=  9 PL= 2.67D-03 DiagD=F ESCF=    -21.283602 Diff=-1.41D-03 RMSDP= 1.09D-03.
 It= 10 PL= 5.92D-05 DiagD=F ESCF=    -21.297946 Diff=-1.43D-03 RMSDP= 1.84D-05.
 It= 11 PL= 3.74D-05 DiagD=F ESCF=    -21.289959 Diff= 7.99D-04 RMSDP= 9.98D-06.
 It= 12 PL= 2.27D-05 DiagD=F ESCF=    -21.289961 Diff=-1.87D-07 RMSDP= 1.50D-05.
 It= 13 PL= 3.17D-06 DiagD=F ESCF=    -21.289963 Diff=-2.46D-07 RMSDP= 1.03D-06.
 It= 14 PL= 1.59D-06 DiagD=F ESCF=    -21.289962 Diff= 1.49D-07 RMSDP= 4.44D-07.
 Energy=    -.078240690471 NIter=  15.
 Dipole moment=   .336025  -.627716  -.156579
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000073102     .000153767     .000200574
    2          8           -.000164513    -.000239927    -.000215225
    3          1            .000369581     .000014750     .000322450
    4          7           -.001449912     .000825900    -.001351341
    5          7           -.000034834     .001338865    -.000033301
    6          1            .000163792    -.000112555     .000453458
    7          1           -.000012007    -.000599392     .000240213
    8          1            .000516925    -.000759238    -.000150672
    9          1            .000684071    -.000622170     .000533845
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .001449912 RMS      .000593637
 Internal  Forces:  Max      .001264961 RMS      .000438815

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  21 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21
 Trust test= 1.22D+00 RLast= 2.05D-01 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00112    .00334    .00422    .01643    .03829
     Eigenvalues ---     .05385    .07554    .10335    .11650    .15343
     Eigenvalues ---     .16914    .18423    .24690    .25621    .35736
     Eigenvalues ---     .39867    .42491    .48849    .57949    .58179
     Eigenvalues ---     .768961000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.40412955D-05.
 Quartic linear search produced a step of   .19722.
 Iteration  1 RMS(Cart)=   .01960507 RMS(Int)=   .00018644
 Iteration  2 RMS(Cart)=   .00015796 RMS(Int)=   .00015499
 Iteration  3 RMS(Cart)=   .00000240 RMS(Int)=   .00015499
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81633   -.00021   -.00003   -.00046   -.00049   1.81584
    R2        1.81818    .00023    .00005    .00036    .00041   1.81859
    R3        5.40220   -.00034   -.03003   -.02702   -.05705   5.34516
    R4        2.60763   -.00111    .00001   -.00074   -.00073   2.60690
    R5        1.91468    .00038   -.00029    .00108    .00078   1.91546
    R6        1.91630   -.00036    .00034   -.00072   -.00038   1.91592
    R7        1.91824    .00037   -.00080    .00074   -.00006   1.91818
    R8        1.92144   -.00094    .00066   -.00138   -.00072   1.92073
    A1        1.80998    .00028   -.00060    .00044   -.00016   1.80982
    A2        1.85357   -.00020   -.00629   -.00249   -.00878   1.84480
    A3        1.34805    .00002    .01503    .00930    .02436   1.37240
    A4        2.24590    .00008   -.00256    .00000   -.00310   2.24279
    A5        1.87264   -.00006    .00034    .00002    .00047   1.87311
    A6        2.12048    .00024   -.00398    .00042   -.00400   2.11648
    A7        1.87565    .00011   -.00037   -.00077   -.00101   1.87464
    A8        1.85172   -.00031    .00078   -.00378   -.00328   1.84844
    A9        1.87570   -.00126    .00071   -.00447   -.00376   1.87194
   A10        1.87757   -.00059   -.00053   -.00040   -.00092   1.87665
   A11        1.82780    .00068   -.00155    .00296    .00141   1.82921
    D1        3.58960   -.00008   -.00235   -.00564   -.00799   3.58161
    D2        -.06667    .00003    .00583   -.00459    .00122   -.06546
    D3        1.71480   -.00004    .01825    .00260    .02069   1.73550
    D4       -1.86149   -.00008   -.00311   -.00901   -.01194  -1.87343
    D5         .99290   -.00008    .00251   -.00020    .00237    .99527
    D6       -1.22218   -.00017    .00242   -.00223    .00005  -1.22212
    D7        3.07610    .00017    .00153    .00248    .00409   3.08019
    D8        5.31634    .00001    .00421   -.00131    .00295   5.31929
    D9        3.10126   -.00008    .00411   -.00334    .00064   3.10190
   D10        1.11635    .00026    .00323    .00137    .00467   1.12102
         Item               Value     Threshold  Converged?
 Maximum Force             .001265      .000450     NO 
 RMS     Force             .000439      .000300     NO 
 Maximum Displacement      .043110      .001800     NO 
 RMS     Displacement      .019538      .001200     NO 
 Predicted change in Energy=-1.530649D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.122066    -.275671   -2.536046
    2          8           -.798111     .083752   -1.705864
    3          1            .155746    -.029087   -1.765504
    4          7           1.080910    -.147215     .904840
    5          7           -.263011     .100516    1.093413
    6          1           1.317174    -.964944    1.455221
    7          1           1.592540     .623865    1.319064
    8          1           -.774378    -.641968     .626979
    9          1           -.495007     .942254     .573091
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960902    .000000
  3  H    1.512396    .962358    .000000
  4  N    4.087700   3.224878   2.828536    .000000
  5  N    3.748661   2.850011   2.892328   1.379512    .000000
  6  H    4.728128   3.945459   3.549339   1.013617   1.939870
  7  H    4.800013   3.893215   3.464864   1.013860   1.941104
  8  H    3.203090   2.443233   2.639077   1.940124   1.015056
  9  H    3.397539   2.454085   2.614576   1.944354   1.016405
              6          7          8          9
  6  H     .000000
  7  H    1.618233    .000000
  8  H    2.272639   2.771934    .000000
  9  H    2.774807   2.239576   1.609568    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.760695    -.210782    -.322909
    2          8           1.884546    -.057445     .040662
    3          1           1.501351    -.938779     .091114
    4          7          -1.300083    -.562452    -.013554
    5          7           -.850759     .741790    -.002805
    6          1          -1.920778    -.661260    -.808787
    7          1          -1.879298    -.690526     .808650
    8          1           -.224355     .850964    -.794031
    9          1           -.258087     .854573     .815179
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6844031      4.5643387      4.0935041
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.0891502205 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.47D-01 DiagD=T ESCF=     87.882160 Diff= 4.45D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.600401 Diff=-1.03D+01 RMSDP= 1.26D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.840604 Diff=-5.24D-01 RMSDP= 5.36D-03.
 It=  4 PL= 4.69D-03 DiagD=F ESCF=    -21.449697 Diff=-6.09D-02 RMSDP= 9.53D-04.
 It=  5 PL= 2.59D-03 DiagD=F ESCF=    -21.288421 Diff= 1.61D-02 RMSDP= 5.05D-04.
 3-point extrapolation.
 It=  6 PL= 1.45D-03 DiagD=F ESCF=    -21.293327 Diff=-4.91D-04 RMSDP= 6.26D-04.
 It=  7 PL= 9.32D-03 DiagD=F ESCF=    -21.329133 Diff=-3.58D-03 RMSDP= 1.43D-03.
 It=  8 PL= 4.09D-03 DiagD=F ESCF=    -21.278501 Diff= 5.06D-03 RMSDP= 7.85D-04.
 It=  9 PL= 2.30D-03 DiagD=F ESCF=    -21.290218 Diff=-1.17D-03 RMSDP= 9.88D-04.
 It= 10 PL= 4.64D-05 DiagD=F ESCF=    -21.302072 Diff=-1.19D-03 RMSDP= 1.39D-05.
 It= 11 PL= 2.63D-05 DiagD=F ESCF=    -21.295448 Diff= 6.62D-04 RMSDP= 6.84D-06.
 It= 12 PL= 1.49D-05 DiagD=F ESCF=    -21.295449 Diff=-9.33D-08 RMSDP= 8.71D-06.
 Energy=    -.078260859279 NIter=  13.
 Dipole moment=   .341704  -.624689  -.155189
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000134922     .000071283     .000019770
    2          8           -.000053120    -.000156982    -.000207463
    3          1            .000172897     .000035589     .000399487
    4          7           -.000488995     .000711470    -.000562761
    5          7           -.000217871     .000746185    -.000082124
    6          1           -.000026150    -.000141938     .000192316
    7          1            .000247773    -.000249607     .000106051
    8          1            .000012866    -.000597299    -.000180448
    9          1            .000487523    -.000418701     .000315171
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000746185 RMS      .000336238
 Internal  Forces:  Max      .000619382 RMS      .000250908

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  22 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22
 Trust test= 1.32D+00 RLast= 6.83D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00112    .00334    .00409    .01645    .03793
     Eigenvalues ---     .05404    .07570    .10793    .12065    .15284
     Eigenvalues ---     .16921    .17890    .24122    .25521    .35919
     Eigenvalues ---     .39956    .40632    .47640    .57724    .58130
     Eigenvalues ---     .744431000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.62416036D-06.
 Quartic linear search produced a step of   .30449.
 Iteration  1 RMS(Cart)=   .00607134 RMS(Int)=   .00002517
 Iteration  2 RMS(Cart)=   .00002274 RMS(Int)=   .00001816
 Iteration  3 RMS(Cart)=   .00000013 RMS(Int)=   .00001816
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81584    .00000   -.00015   -.00008   -.00023   1.81561
    R2        1.81859    .00016    .00012    .00018    .00030   1.81889
    R3        5.34516   -.00020   -.01737   -.00355   -.02092   5.32423
    R4        2.60690   -.00032   -.00022   -.00024   -.00046   2.60644
    R5        1.91546    .00021    .00024    .00054    .00078   1.91624
    R6        1.91592   -.00002   -.00012    .00049    .00038   1.91630
    R7        1.91818    .00051   -.00002    .00056    .00054   1.91872
    R8        1.92073   -.00062   -.00022   -.00111   -.00133   1.91940
    A1        1.80982    .00027   -.00005    .00047    .00042   1.81025
    A2        1.84480    .00013   -.00267    .00346    .00078   1.84558
    A3        1.37240   -.00022    .00742   -.00089    .00651   1.37892
    A4        2.24279    .00000   -.00094   -.00026   -.00126   2.24153
    A5        1.87311   -.00009    .00014   -.00154   -.00138   1.87172
    A6        2.11648    .00016   -.00122    .00219    .00091   2.11740
    A7        1.87464    .00035   -.00031    .00279    .00248   1.87712
    A8        1.84844   -.00015   -.00100   -.00179   -.00282   1.84562
    A9        1.87194   -.00045   -.00115   -.00037   -.00151   1.87043
   A10        1.87665   -.00050   -.00028   -.00089   -.00117   1.87547
   A11        1.82921    .00036    .00043    .00122    .00165   1.83086
    D1        3.58161   -.00008   -.00243   -.00597   -.00840   3.57321
    D2        -.06546    .00016    .00037   -.00327   -.00289   -.06835
    D3        1.73550   -.00012    .00630   -.00591    .00037   1.73587
    D4       -1.87343   -.00012   -.00364   -.00589   -.00951  -1.88294
    D5         .99527   -.00005    .00072   -.00422   -.00350    .99177
    D6       -1.22212    .00000    .00002   -.00376   -.00376  -1.22588
    D7        3.08019    .00005    .00124   -.00230   -.00104   3.07915
    D8        5.31929   -.00002    .00090   -.00504   -.00414   5.31515
    D9        3.10190    .00003    .00019   -.00458   -.00440   3.09749
   D10        1.12102    .00008    .00142   -.00312   -.00168   1.11935
         Item               Value     Threshold  Converged?
 Maximum Force             .000619      .000450     NO 
 RMS     Force             .000251      .000300     YES
 Maximum Displacement      .013902      .001800     NO 
 RMS     Displacement      .006064      .001200     NO 
 Predicted change in Energy=-4.419636D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.117477    -.273902   -2.537462
    2          8           -.796434     .079154   -1.703567
    3          1            .158050    -.030550   -1.761574
    4          7           1.077393    -.146060     .899172
    5          7           -.265333     .100929    1.095309
    6          1           1.315897    -.964258    1.448650
    7          1           1.593334     .622927    1.312428
    8          1           -.777854    -.640529     .627886
    9          1           -.498412     .944574     .579960
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960780    .000000
  3  H    1.512677    .962517    .000000
  4  N    4.079737   3.214996   2.817464    .000000
  5  N    3.750157   2.848903   2.891076   1.379270    .000000
  6  H    4.720910   3.935368   3.538073   1.014031   1.939010
  7  H    4.793168   3.886246   3.454933   1.014060   1.942747
  8  H    3.204557   2.440074   2.637709   1.939081   1.015343
  9  H    3.403857   2.460135   2.620037   1.942818   1.015701
              6          7          8          9
  6  H     .000000
  7  H    1.616999    .000000
  8  H    2.272058   2.772626    .000000
  9  H    2.773082   2.239502   1.610260    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.759882    -.211489    -.315835
    2          8           1.880871    -.056289     .039623
    3          1           1.497330    -.937478     .092938
    4          7          -1.293292    -.564313    -.013271
    5          7           -.853314     .742861    -.003263
    6          1          -1.913040    -.666761    -.809309
    7          1          -1.874501    -.697632     .806936
    8          1           -.224641     .853530    -.792848
    9          1           -.265751     .860314     .816873
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5749157      4.5839673      4.1064399
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1165798851 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.49D-01 DiagD=T ESCF=     87.933298 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.649773 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.853145 Diff=-5.20D-01 RMSDP= 5.27D-03.
 It=  4 PL= 4.43D-03 DiagD=F ESCF=    -21.445452 Diff=-5.92D-02 RMSDP= 9.40D-04.
 It=  5 PL= 2.45D-03 DiagD=F ESCF=    -21.290123 Diff= 1.55D-02 RMSDP= 4.97D-04.
 3-point extrapolation.
 It=  6 PL= 1.37D-03 DiagD=F ESCF=    -21.294919 Diff=-4.80D-04 RMSDP= 6.15D-04.
 It=  7 PL= 8.98D-03 DiagD=F ESCF=    -21.330837 Diff=-3.59D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.93D-03 DiagD=F ESCF=    -21.280136 Diff= 5.07D-03 RMSDP= 7.80D-04.
 It=  9 PL= 2.22D-03 DiagD=F ESCF=    -21.291807 Diff=-1.17D-03 RMSDP= 9.79D-04.
 It= 10 PL= 5.46D-05 DiagD=F ESCF=    -21.303528 Diff=-1.17D-03 RMSDP= 1.57D-05.
 It= 11 PL= 2.80D-05 DiagD=F ESCF=    -21.296972 Diff= 6.56D-04 RMSDP= 7.51D-06.
 It= 12 PL= 1.58D-05 DiagD=F ESCF=    -21.296974 Diff=-1.16D-07 RMSDP= 8.44D-06.
 Energy=    -.078266462779 NIter=  13.
 Dipole moment=   .342385  -.625782  -.146843
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000112477     .000024009    -.000065062
    2          8            .000039171    -.000086579    -.000122928
    3          1            .000021657     .000023198     .000350744
    4          7            .000249891     .000180729     .000006201
    5          7           -.000114730     .000516458     .000053742
    6          1           -.000011879    -.000133368    -.000085228
    7          1           -.000113707    -.000102929    -.000037527
    8          1           -.000066731    -.000348151    -.000137523
    9          1            .000108805    -.000073367     .000037581
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000516458 RMS      .000167430
 Internal  Forces:  Max      .000351228 RMS      .000122571

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  23 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23
 Trust test= 1.27D+00 RLast= 2.73D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00114    .00309    .00415    .01571    .03611
     Eigenvalues ---     .05476    .07455    .10928    .11708    .16299
     Eigenvalues ---     .16884    .18427    .22445    .25818    .35648
     Eigenvalues ---     .38420    .40133    .45607    .57371    .58080
     Eigenvalues ---     .811931000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.22841236D-06.
 Quartic linear search produced a step of   .30784.
 Iteration  1 RMS(Cart)=   .00297357 RMS(Int)=   .00001770
 Iteration  2 RMS(Cart)=   .00001627 RMS(Int)=   .00000157
 Iteration  3 RMS(Cart)=   .00000017 RMS(Int)=   .00000157
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81561    .00009   -.00007    .00002   -.00005   1.81556
    R2        1.81889    .00005    .00009    .00005    .00014   1.81903
    R3        5.32423   -.00014   -.00644    .00272   -.00372   5.32052
    R4        2.60644    .00008   -.00014    .00010   -.00004   2.60640
    R5        1.91624    .00006    .00024    .00026    .00050   1.91674
    R6        1.91630   -.00015    .00012   -.00030   -.00018   1.91612
    R7        1.91872    .00035    .00017    .00028    .00045   1.91917
    R8        1.91940   -.00010   -.00041   -.00028   -.00069   1.91871
    A1        1.81025    .00017    .00013    .00047    .00060   1.81085
    A2        1.84558    .00020    .00024    .00240    .00264   1.84822
    A3        1.37892   -.00021    .00200   -.00271   -.00071   1.37821
    A4        2.24153   -.00006   -.00039    .00029   -.00010   2.24143
    A5        1.87172    .00012   -.00043    .00059    .00016   1.87189
    A6        2.11740    .00007    .00028    .00170    .00198   2.11937
    A7        1.87712    .00000    .00076   -.00071    .00005   1.87718
    A8        1.84562    .00003   -.00087   -.00062   -.00149   1.84413
    A9        1.87043   -.00020   -.00047   -.00102   -.00149   1.86894
   A10        1.87547   -.00012   -.00036    .00010   -.00026   1.87521
   A11        1.83086    .00012    .00051    .00024    .00074   1.83160
    D1        3.57321   -.00007   -.00259   -.00421   -.00679   3.56642
    D2        -.06835   -.00006   -.00089   -.00629   -.00718   -.07553
    D3        1.73587   -.00007    .00011   -.00763   -.00751   1.72835
    D4       -1.88294    .00006   -.00293   -.00380   -.00673  -1.88967
    D5         .99177   -.00004   -.00108   -.00078   -.00186    .98991
    D6       -1.22588    .00008   -.00116   -.00043   -.00158  -1.22747
    D7        3.07915   -.00001   -.00032    .00035    .00003   3.07918
    D8        5.31515   -.00002   -.00128   -.00063   -.00190   5.31325
    D9        3.09749    .00010   -.00136   -.00027   -.00162   3.09587
   D10        1.11935    .00000   -.00052    .00050   -.00001   1.11933
         Item               Value     Threshold  Converged?
 Maximum Force             .000351      .000450     YES
 RMS     Force             .000123      .000300     YES
 Maximum Displacement      .009345      .001800     NO 
 RMS     Displacement      .002968      .001200     NO 
 Predicted change in Energy=-1.440751D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.115529    -.272185   -2.540758
    2          8           -.798423     .075081   -1.702965
    3          1            .156939    -.028341   -1.759259
    4          7           1.077891    -.144843     .898803
    5          7           -.264705     .102521    1.095197
    6          1           1.316393    -.963566    1.447985
    7          1           1.594197     .622923    1.313639
    8          1           -.776387    -.638510     .625671
    9          1           -.496869     .947056     .581613
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960753    .000000
  3  H    1.513068    .962591    .000000
  4  N    4.081407   3.215294   2.815496    .000000
  5  N    3.752929   2.848741   2.888396   1.379247    .000000
  6  H    4.722533   3.934427   3.536296   1.014293   1.939297
  7  H    4.795853   3.889044   3.454354   1.013965   1.942692
  8  H    3.205540   2.435621   2.632735   1.938209   1.015579
  9  H    3.408590   2.463853   2.618882   1.942349   1.015336
              6          7          8          9
  6  H     .000000
  7  H    1.616221    .000000
  8  H    2.271912   2.772035    .000000
  9  H    2.772904   2.239081   1.610618    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.762317    -.216110    -.309140
    2          8           1.881021    -.055795     .038225
    3          1           1.495263    -.935641     .098565
    4          7          -1.293406    -.564247    -.012836
    5          7           -.853164     .742822    -.003815
    6          1          -1.911787    -.667874    -.810117
    7          1          -1.877469    -.695881     .805496
    8          1           -.221791     .850405    -.791974
    9          1           -.268710     .861431     .817923
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5959819      4.5832191      4.1059548
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1181820330 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.51D-01 DiagD=T ESCF=     87.991613 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.662726 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.856965 Diff=-5.19D-01 RMSDP= 5.23D-03.
 It=  4 PL= 4.29D-03 DiagD=F ESCF=    -21.444013 Diff=-5.87D-02 RMSDP= 9.35D-04.
 It=  5 PL= 2.38D-03 DiagD=F ESCF=    -21.290725 Diff= 1.53D-02 RMSDP= 4.94D-04.
 3-point extrapolation.
 It=  6 PL= 1.33D-03 DiagD=F ESCF=    -21.295475 Diff=-4.75D-04 RMSDP= 6.09D-04.
 It=  7 PL= 8.81D-03 DiagD=F ESCF=    -21.331719 Diff=-3.62D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.85D-03 DiagD=F ESCF=    -21.280622 Diff= 5.11D-03 RMSDP= 7.80D-04.
 It=  9 PL= 2.18D-03 DiagD=F ESCF=    -21.292337 Diff=-1.17D-03 RMSDP= 9.77D-04.
 It= 10 PL= 5.97D-05 DiagD=F ESCF=    -21.304051 Diff=-1.17D-03 RMSDP= 1.68D-05.
 It= 11 PL= 2.95D-05 DiagD=F ESCF=    -21.297499 Diff= 6.55D-04 RMSDP= 8.03D-06.
 It= 12 PL= 1.69D-05 DiagD=F ESCF=    -21.297500 Diff=-1.33D-07 RMSDP= 8.75D-06.
 Energy=    -.078268397967 NIter=  13.
 Dipole moment=   .342251  -.628254  -.137546
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000053387     .000004390    -.000082503
    2          8            .000068544    -.000032143    -.000051374
    3          1           -.000058634    -.000009743     .000270617
    4          7            .000495127     .000077263     .000293276
    5          7           -.000030572     .000057259     .000035597
    6          1           -.000135188    -.000091585    -.000241719
    7          1           -.000062395     .000054330    -.000081257
    8          1           -.000191277    -.000165806    -.000044226
    9          1           -.000032217     .000106035    -.000098411
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000495127 RMS      .000152019
 Internal  Forces:  Max      .000237806 RMS      .000108509

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  24 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 12 14 16 15
                                                       17 18 19 20 21

                                                       22 23 24
 Trust test= 1.34D+00 RLast= 1.56D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00113    .00272    .00390    .01196    .03392
     Eigenvalues ---     .05502    .07268    .10778    .11734    .16085
     Eigenvalues ---     .17049    .20684    .22211    .25721    .36794
     Eigenvalues ---     .39014    .40668    .45869    .57286    .58299
     Eigenvalues ---     .855871000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.73241037D-06.
 Quartic linear search produced a step of   .51899.
 Iteration  1 RMS(Cart)=   .00315006 RMS(Int)=   .00001951
 Iteration  2 RMS(Cart)=   .00001980 RMS(Int)=   .00000022
 Iteration  3 RMS(Cart)=   .00000018 RMS(Int)=   .00000017
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81556    .00009   -.00003    .00006    .00003   1.81559
    R2        1.81903   -.00003    .00007    .00001    .00008   1.81912
    R3        5.32052   -.00012   -.00193   -.00514   -.00707   5.31344
    R4        2.60640    .00023   -.00002   -.00005   -.00007   2.60633
    R5        1.91674   -.00009    .00026   -.00008    .00018   1.91692
    R6        1.91612   -.00002   -.00009    .00005   -.00005   1.91607
    R7        1.91917    .00024    .00023    .00021    .00044   1.91960
    R8        1.91871    .00015   -.00036   -.00010   -.00046   1.91825
    A1        1.81085    .00005    .00031   -.00011    .00020   1.81105
    A2        1.84822    .00020    .00137    .00231    .00368   1.85190
    A3        1.37821   -.00015   -.00037    .00013   -.00024   1.37797
    A4        2.24143   -.00012   -.00005   -.00119   -.00124   2.24019
    A5        1.87189    .00004    .00008   -.00052   -.00044   1.87145
    A6        2.11937    .00002    .00103    .00094    .00196   2.12134
    A7        1.87718    .00002    .00003    .00076    .00078   1.87796
    A8        1.84413    .00013   -.00077    .00009   -.00068   1.84345
    A9        1.86894    .00015   -.00077    .00036   -.00041   1.86854
   A10        1.87521   -.00003   -.00014   -.00006   -.00019   1.87502
   A11        1.83160   -.00003    .00039    .00024    .00063   1.83223
    D1        3.56642   -.00006   -.00353   -.00687   -.01040   3.55602
    D2        -.07553   -.00001   -.00373    .00069   -.00303   -.07856
    D3        1.72835   -.00008   -.00390    .00014   -.00376   1.72460
    D4       -1.88967    .00006   -.00349   -.00022   -.00372  -1.89339
    D5         .98991   -.00001   -.00097   -.00106   -.00203    .98788
    D6       -1.22747    .00015   -.00082    .00014   -.00068  -1.22815
    D7        3.07918   -.00003    .00001   -.00008   -.00006   3.07912
    D8        5.31325   -.00004   -.00099   -.00148   -.00247   5.31077
    D9        3.09587    .00012   -.00084   -.00028   -.00112   3.09475
   D10        1.11933   -.00006   -.00001   -.00050   -.00050   1.11883
         Item               Value     Threshold  Converged?
 Maximum Force             .000238      .000450     YES
 RMS     Force             .000109      .000300     YES
 Maximum Displacement      .008622      .001800     NO 
 RMS     Displacement      .003146      .001200     NO 
 Predicted change in Energy=-1.122651D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.112817    -.267895   -2.544629
    2          8           -.799729     .071526   -1.702104
    3          1            .156160    -.028822   -1.755690
    4          7           1.078457    -.143122     .898036
    5          7           -.264058     .103844    1.095217
    6          1           1.316985    -.962251    1.446776
    7          1           1.595501     .623827    1.313400
    8          1           -.775589    -.636969     .624685
    9          1           -.496152     .949070     .583216
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960770    .000000
  3  H    1.513236    .962635    .000000
  4  N    4.082792   3.214714   2.811753    .000000
  5  N    3.755937   2.848332   2.884763   1.379210    .000000
  6  H    4.724127   3.932508   3.531939   1.014388   1.939033
  7  H    4.797347   3.890428   3.452096   1.013940   1.943179
  8  H    3.208502   2.432384   2.627581   1.938065   1.015810
  9  H    3.412432   2.466765   2.617683   1.942007   1.015095
              6          7          8          9
  6  H     .000000
  7  H    1.615861    .000000
  8  H    2.271675   2.772364    .000000
  9  H    2.772426   2.239188   1.611000    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.765050    -.220474    -.300508
    2          8           1.880761    -.055337     .036895
    3          1           1.492080    -.933724     .100375
    4          7          -1.293021    -.564327    -.012380
    5          7           -.853144     .742831    -.004231
    6          1          -1.910002    -.668691    -.810769
    7          1          -1.879034    -.695687     .804569
    8          1           -.219859     .849054    -.791337
    9          1           -.271170     .862688     .818788
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6061630      4.5845316      4.1068120
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1222486135 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.54D-01 DiagD=T ESCF=     87.987172 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.660181 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.856398 Diff=-5.20D-01 RMSDP= 5.24D-03.
 It=  4 PL= 4.31D-03 DiagD=F ESCF=    -21.444977 Diff=-5.89D-02 RMSDP= 9.37D-04.
 It=  5 PL= 2.39D-03 DiagD=F ESCF=    -21.291177 Diff= 1.54D-02 RMSDP= 4.95D-04.
 3-point extrapolation.
 It=  6 PL= 1.34D-03 DiagD=F ESCF=    -21.295948 Diff=-4.77D-04 RMSDP= 6.11D-04.
 It=  7 PL= 8.84D-03 DiagD=F ESCF=    -21.332297 Diff=-3.63D-03 RMSDP= 1.43D-03.
 It=  8 PL= 3.87D-03 DiagD=F ESCF=    -21.281046 Diff= 5.13D-03 RMSDP= 7.82D-04.
 It=  9 PL= 2.18D-03 DiagD=F ESCF=    -21.292800 Diff=-1.18D-03 RMSDP= 9.79D-04.
 It= 10 PL= 5.98D-05 DiagD=F ESCF=    -21.304558 Diff=-1.18D-03 RMSDP= 1.68D-05.
 It= 11 PL= 2.95D-05 DiagD=F ESCF=    -21.297981 Diff= 6.58D-04 RMSDP= 8.02D-06.
 It= 12 PL= 1.70D-05 DiagD=F ESCF=    -21.297983 Diff=-1.33D-07 RMSDP= 8.79D-06.
 Energy=    -.078270171608 NIter=  13.
 Dipole moment=   .342039  -.630284  -.129440
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000027553     .000005034    -.000066027
    2          8            .000086136    -.000017906    -.000058474
    3          1           -.000098185    -.000022249     .000220489
    4          7            .000615871    -.000094583     .000400266
    5          7           -.000011954    -.000107190     .000081440
    6          1           -.000121664    -.000096029    -.000312480
    7          1           -.000141768     .000136465    -.000090049
    8          1           -.000162574    -.000009047     .000017518
    9          1           -.000138310     .000205505    -.000192683
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000615871 RMS      .000186148
 Internal  Forces:  Max      .000307083 RMS      .000128948

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  25 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 12 14 16 15
                                                       17 18 19 20 21

                                                       22 23 24 25
 Trust test= 1.58D+00 RLast= 1.51D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00113    .00226    .00385    .00718    .03290
     Eigenvalues ---     .05531    .06964    .09911    .11768    .15935
     Eigenvalues ---     .16860    .19969    .23253    .24718    .36886
     Eigenvalues ---     .39353    .41798    .52315    .57264    .59616
     Eigenvalues ---     .832701000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.58163502D-06.
 Quartic linear search produced a step of  1.36492.
 Iteration  1 RMS(Cart)=   .00666557 RMS(Int)=   .00009220
 Iteration  2 RMS(Cart)=   .00009277 RMS(Int)=   .00000159
 Iteration  3 RMS(Cart)=   .00000183 RMS(Int)=   .00000087
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81559    .00007    .00004    .00008    .00013   1.81572
    R2        1.81912   -.00007    .00011   -.00002    .00010   1.81921
    R3        5.31344   -.00008   -.00965   -.00300   -.01265   5.30079
    R4        2.60633    .00031   -.00010    .00028    .00019   2.60651
    R5        1.91692   -.00012    .00024   -.00007    .00018   1.91709
    R6        1.91607   -.00001   -.00007   -.00016   -.00023   1.91584
    R7        1.91960    .00008    .00060    .00014    .00073   1.92034
    R8        1.91825    .00030   -.00062    .00010   -.00053   1.91773
    A1        1.81105    .00002    .00028    .00026    .00053   1.81158
    A2        1.85190    .00021    .00502    .00300    .00802   1.85992
    A3        1.37797   -.00008   -.00033   -.00061   -.00094   1.37703
    A4        2.24019   -.00014   -.00169   -.00148   -.00317   2.23702
    A5        1.87145    .00008   -.00060    .00046   -.00014   1.87131
    A6        2.12134   -.00002    .00268    .00127    .00395   2.12529
    A7        1.87796   -.00011    .00107   -.00064    .00043   1.87839
    A8        1.84345    .00019   -.00093    .00050   -.00043   1.84303
    A9        1.86854    .00023   -.00056   -.00010   -.00065   1.86789
   A10        1.87502    .00007   -.00026   -.00009   -.00035   1.87466
   A11        1.83223   -.00010    .00086   -.00025    .00061   1.83284
    D1        3.55602   -.00005   -.01419   -.00933   -.02352   3.53250
    D2        -.07856   -.00007   -.00414   -.00121   -.00535   -.08390
    D3        1.72460   -.00003   -.00513   -.00107   -.00619   1.71840
    D4       -1.89339    .00010   -.00507   -.00004   -.00512  -1.89851
    D5         .98788   -.00001   -.00277    .00094   -.00183    .98605
    D6       -1.22815    .00016   -.00093    .00264    .00171  -1.22643
    D7        3.07912   -.00004   -.00008    .00215    .00207   3.08119
    D8        5.31077   -.00003   -.00337    .00132   -.00206   5.30872
    D9        3.09475    .00014   -.00153    .00302    .00148   3.09623
   D10        1.11883   -.00006   -.00069    .00253    .00184   1.12067
         Item               Value     Threshold  Converged?
 Maximum Force             .000307      .000450     YES
 RMS     Force             .000129      .000300     YES
 Maximum Displacement      .017346      .001800     NO 
 RMS     Displacement      .006645      .001200     NO 
 Predicted change in Energy=-2.162883D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.108316    -.258278   -2.553214
    2          8           -.803282     .063268   -1.700707
    3          1            .153500    -.031888   -1.748423
    4          7           1.079308    -.140823     .897208
    5          7           -.263186     .105865    1.095562
    6          1           1.318038    -.960875    1.444654
    7          1           1.596927     .625040    1.313564
    8          1           -.774582    -.635693     .625217
    9          1           -.495487     .950879     .583857
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960836    .000000
  3  H    1.513645    .962686    .000000
  4  N    4.087164   3.214804   2.805059    .000000
  5  N    3.763033   2.848270   2.877648   1.379308    .000000
  6  H    4.729037   3.929652   3.523480   1.014482   1.939090
  7  H    4.801101   3.893896   3.448305   1.013819   1.943473
  8  H    3.218112   2.428845   2.619176   1.937984   1.016198
  9  H    3.417431   2.470187   2.612766   1.941644   1.014817
              6          7          8          9
  6  H     .000000
  7  H    1.615577    .000000
  8  H    2.270744   2.772602    .000000
  9  H    2.772119   2.239830   1.611463    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.771509    -.229161    -.281355
    2          8           1.880845    -.054492     .033946
    3          1           1.485906    -.929736     .102756
    4          7          -1.292925    -.564480    -.011443
    5          7           -.853268     .742864    -.004632
    6          1          -1.906870    -.670668    -.812049
    7          1          -1.882303    -.694368     .803168
    8          1           -.218127     .847219    -.790994
    9          1           -.273519     .863961     .819430
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6294659      4.5841549      4.1061411
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1240054429 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.60D-01 DiagD=T ESCF=     88.006054 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.651890 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.854374 Diff=-5.20D-01 RMSDP= 5.26D-03.
 It=  4 PL= 4.32D-03 DiagD=F ESCF=    -21.446330 Diff=-5.92D-02 RMSDP= 9.43D-04.
 It=  5 PL= 2.39D-03 DiagD=F ESCF=    -21.291949 Diff= 1.54D-02 RMSDP= 4.99D-04.
 3-point extrapolation.
 It=  6 PL= 1.34D-03 DiagD=F ESCF=    -21.296802 Diff=-4.85D-04 RMSDP= 6.15D-04.
 It=  7 PL= 8.85D-03 DiagD=F ESCF=    -21.333815 Diff=-3.70D-03 RMSDP= 1.44D-03.
 It=  8 PL= 3.87D-03 DiagD=F ESCF=    -21.281628 Diff= 5.22D-03 RMSDP= 7.88D-04.
 It=  9 PL= 2.19D-03 DiagD=F ESCF=    -21.293596 Diff=-1.20D-03 RMSDP= 9.86D-04.
 It= 10 PL= 5.99D-05 DiagD=F ESCF=    -21.305568 Diff=-1.20D-03 RMSDP= 1.68D-05.
 It= 11 PL= 2.95D-05 DiagD=F ESCF=    -21.298873 Diff= 6.70D-04 RMSDP= 8.05D-06.
 It= 12 PL= 1.71D-05 DiagD=F ESCF=    -21.298874 Diff=-1.34D-07 RMSDP= 8.84D-06.
 Energy=    -.078273447281 NIter=  13.
 Dipole moment=   .341762  -.634387  -.114433
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000046227     .000014309    -.000009440
    2          8            .000078386     .000006442    -.000059238
    3          1           -.000149905    -.000054522     .000102407
    4          7            .000572144    -.000236141     .000499313
    5          7            .000103656    -.000476444     .000049507
    6          1           -.000132960    -.000070039    -.000376205
    7          1           -.000153803     .000247619    -.000065873
    8          1           -.000114882     .000237715     .000149542
    9          1           -.000248862     .000331061    -.000290013
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000572144 RMS      .000237410
 Internal  Forces:  Max      .000478844 RMS      .000170150

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  26 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 12 14 16 15
                                                       17 18 19 20 21

                                                       22 23 24 25 26
 Trust test= 1.51D+00 RLast= 3.03D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00114    .00165    .00374    .00567    .03291
     Eigenvalues ---     .05448    .06706    .09475    .11766    .15459
     Eigenvalues ---     .16827    .19824    .21974    .24326    .36949
     Eigenvalues ---     .39501    .41700    .55256    .57506    .66924
     Eigenvalues ---     .766421000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.83323618D-06.
 Quartic linear search produced a step of   .94538.
 Iteration  1 RMS(Cart)=   .01001891 RMS(Int)=   .00018123
 Iteration  2 RMS(Cart)=   .00017875 RMS(Int)=   .00000358
 Iteration  3 RMS(Cart)=   .00000469 RMS(Int)=   .00000109
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81572   -.00001    .00012    .00013    .00024   1.81596
    R2        1.81921   -.00013    .00009   -.00005    .00004   1.81925
    R3        5.30079   -.00002   -.01196   -.00685   -.01881   5.28198
    R4        2.60651    .00026    .00018    .00032    .00050   2.60701
    R5        1.91709   -.00018    .00017   -.00033   -.00016   1.91693
    R6        1.91584    .00008   -.00022   -.00014   -.00036   1.91548
    R7        1.92034   -.00018    .00069    .00012    .00081   1.92115
    R8        1.91773    .00048   -.00050    .00032   -.00018   1.91754
    A1        1.81158   -.00008    .00050   -.00010    .00041   1.81199
    A2        1.85992    .00019    .00758    .00350    .01108   1.87101
    A3        1.37703    .00004   -.00088    .00128    .00039   1.37743
    A4        2.23702   -.00017   -.00300   -.00273   -.00573   2.23129
    A5        1.87131    .00006   -.00013    .00012   -.00002   1.87129
    A6        2.12529   -.00005    .00374    .00105    .00479   2.13008
    A7        1.87839   -.00020    .00041   -.00050   -.00009   1.87830
    A8        1.84303    .00023   -.00040    .00112    .00071   1.84374
    A9        1.86789    .00039   -.00062    .00077    .00016   1.86804
   A10        1.87466    .00016   -.00033   -.00017   -.00051   1.87415
   A11        1.83284   -.00019    .00057   -.00039    .00018   1.83302
    D1        3.53250   -.00004   -.02223   -.01296   -.03519   3.49731
    D2        -.08390   -.00010   -.00505    .00249   -.00257   -.08647
    D3        1.71840    .00001   -.00586    .00366   -.00219   1.71622
    D4       -1.89851    .00011   -.00484    .00238   -.00247  -1.90097
    D5         .98605    .00001   -.00173    .00231    .00058    .98663
    D6       -1.22643    .00017    .00162    .00486    .00648  -1.21995
    D7        3.08119   -.00003    .00195    .00375    .00571   3.08689
    D8        5.30872   -.00003   -.00195    .00247    .00053   5.30924
    D9        3.09623    .00013    .00140    .00502    .00643   3.10266
   D10        1.12067   -.00007    .00174    .00392    .00566   1.12632
         Item               Value     Threshold  Converged?
 Maximum Force             .000479      .000450     NO 
 RMS     Force             .000170      .000300     YES
 Maximum Displacement      .028575      .001800     NO 
 RMS     Displacement      .009986      .001200     NO 
 Predicted change in Energy=-2.901644D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.101215    -.241393   -2.565268
    2          8           -.806499     .053773   -1.699547
    3          1            .150966    -.038542   -1.738772
    4          7           1.080478    -.137029     .895410
    5          7           -.261861     .109374    1.096985
    6          1           1.320167    -.958272    1.440489
    7          1           1.598774     .628111    1.311791
    8          1           -.774438    -.634758     .631084
    9          1           -.495954     .952102     .582526
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960966    .000000
  3  H    1.514003    .962705    .000000
  4  N    4.092307   3.214170   2.795104    .000000
  5  N    3.773547   2.849617   2.869464   1.379573    .000000
  6  H    4.735303   3.925146   3.510075   1.014398   1.939246
  7  H    4.803912   3.896583   3.441875   1.013629   1.943500
  8  H    3.237003   2.430420   2.613056   1.938637   1.016628
  9  H    3.420436   2.472102   2.605438   1.941453   1.014720
              6          7          8          9
  6  H     .000000
  7  H    1.615796    .000000
  8  H    2.268737   2.773145    .000000
  9  H    2.771989   2.241580   1.611842    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.780191    -.238901    -.253879
    2          8           1.881068    -.053276     .029979
    3          1           1.477883    -.924585     .101138
    4          7          -1.291796    -.565333    -.010290
    5          7           -.854769     .743175    -.004376
    6          1          -1.901707    -.674563    -.813459
    7          1          -1.884004    -.694684     .802114
    8          1           -.220699     .848894    -.791975
    9          1           -.274249     .865153     .818895
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6204058      4.5840300      4.1046829
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1215092324 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.67D-01 DiagD=T ESCF=     87.998987 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.67D-02 DiagD=T ESCF=    -15.638572 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.02D-02 DiagD=F ESCF=    -20.850964 Diff=-5.21D-01 RMSDP= 5.29D-03.
 It=  4 PL= 4.38D-03 DiagD=F ESCF=    -21.448886 Diff=-5.98D-02 RMSDP= 9.53D-04.
 It=  5 PL= 2.43D-03 DiagD=F ESCF=    -21.292997 Diff= 1.56D-02 RMSDP= 5.04D-04.
 3-point extrapolation.
 It=  6 PL= 1.36D-03 DiagD=F ESCF=    -21.297965 Diff=-4.97D-04 RMSDP= 6.22D-04.
 It=  7 PL= 8.95D-03 DiagD=F ESCF=    -21.335699 Diff=-3.77D-03 RMSDP= 1.45D-03.
 It=  8 PL= 3.92D-03 DiagD=F ESCF=    -21.282477 Diff= 5.32D-03 RMSDP= 7.95D-04.
 It=  9 PL= 2.21D-03 DiagD=F ESCF=    -21.294694 Diff=-1.22D-03 RMSDP= 9.96D-04.
 It= 10 PL= 5.96D-05 DiagD=F ESCF=    -21.306933 Diff=-1.22D-03 RMSDP= 1.67D-05.
 It= 11 PL= 2.96D-05 DiagD=F ESCF=    -21.300090 Diff= 6.84D-04 RMSDP= 8.04D-06.
 It= 12 PL= 1.72D-05 DiagD=F ESCF=    -21.300091 Diff=-1.33D-07 RMSDP= 9.05D-06.
 It= 13 PL= 2.68D-06 DiagD=F ESCF=    -21.300092 Diff=-1.03D-07 RMSDP= 7.38D-07.
 Energy=    -.078277917858 NIter=  14.
 Dipole moment=   .341402  -.638888  -.098331
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000121875     .000039052     .000097307
    2          8            .000038254     .000007418    -.000079387
    3          1           -.000169705    -.000081120    -.000022900
    4          7            .000170446    -.000312825     .000431537
    5          7            .000252162    -.000779714    -.000087000
    6          1           -.000074367    -.000054400    -.000335420
    7          1           -.000107813     .000316510     .000021346
    8          1            .000059196     .000491948     .000288344
    9          1           -.000290048     .000373131    -.000313828
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000779714 RMS      .000268437
 Internal  Forces:  Max      .000535908 RMS      .000195678

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  27 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 13 12 14 16 15
                                                       17 18 19 20 21

                                                       22 23 24 25 26

                                                       27
 Trust test= 1.54D+00 RLast= 4.40D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00105    .00123    .00359    .00543    .03300
     Eigenvalues ---     .05447    .06436    .09409    .11755    .14461
     Eigenvalues ---     .16806    .19257    .21341    .24908    .36936
     Eigenvalues ---     .39655    .41579    .53684    .57661    .63012
     Eigenvalues ---     .818481000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.99456024D-06.
 Quartic linear search produced a step of  1.00847.
 Iteration  1 RMS(Cart)=   .01355431 RMS(Int)=   .00026763
 Iteration  2 RMS(Cart)=   .00026311 RMS(Int)=   .00000648
 Iteration  3 RMS(Cart)=   .00000802 RMS(Int)=   .00000298
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81596   -.00014    .00025   -.00007    .00018   1.81614
    R2        1.81925   -.00015    .00004   -.00009   -.00005   1.81920
    R3        5.28198    .00001   -.01897   -.00655   -.02552   5.25646
    R4        2.60701   -.00002    .00050   -.00011    .00039   2.60741
    R5        1.91693   -.00015   -.00016   -.00024   -.00040   1.91653
    R6        1.91548    .00019   -.00036    .00022   -.00014   1.91534
    R7        1.92115   -.00052    .00082   -.00073    .00008   1.92123
    R8        1.91754    .00054   -.00018    .00059    .00041   1.91795
    A1        1.81199   -.00015    .00041   -.00032    .00009   1.81208
    A2        1.87101    .00010    .01118    .00189    .01307   1.88408
    A3        1.37743    .00008    .00040    .00189    .00229   1.37972
    A4        2.23129   -.00015   -.00577   -.00249   -.00826   2.22303
    A5        1.87129    .00008   -.00002    .00067    .00066   1.87196
    A6        2.13008   -.00004    .00483    .00054    .00537   2.13545
    A7        1.87830   -.00023   -.00009   -.00078   -.00088   1.87742
    A8        1.84374    .00020    .00072    .00098    .00170   1.84544
    A9        1.86804    .00037    .00016    .00086    .00102   1.86907
   A10        1.87415    .00021   -.00051    .00001   -.00050   1.87366
   A11        1.83302   -.00020    .00019   -.00052   -.00034   1.83269
    D1        3.49731   -.00002   -.03549   -.00932   -.04481   3.45250
    D2        -.08647   -.00011   -.00259    .00584    .00326   -.08321
    D3        1.71622    .00005   -.00221    .00816    .00595   1.72216
    D4       -1.90097    .00011   -.00249    .00566    .00316  -1.89781
    D5         .98663    .00000    .00058    .00349    .00408    .99071
    D6       -1.21995    .00014    .00653    .00565    .01218  -1.20777
    D7        3.08689   -.00001    .00576    .00457    .01033   3.09722
    D8        5.30924   -.00003    .00053    .00368    .00421   5.31346
    D9        3.10266    .00011    .00648    .00584    .01232   3.11498
   D10        1.12632   -.00005    .00571    .00476    .01046   1.13679
         Item               Value     Threshold  Converged?
 Maximum Force             .000536      .000450     NO 
 RMS     Force             .000196      .000300     YES
 Maximum Displacement      .040687      .001800     NO 
 RMS     Displacement      .013524      .001200     NO 
 Predicted change in Energy=-3.465057D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.091858    -.217857   -2.578570
    2          8           -.808707     .044334   -1.698390
    3          1            .148887    -.050213   -1.727117
    4          7           1.081125    -.132515     .892321
    5          7           -.260635     .113711    1.099315
    6          1           1.323112    -.955046    1.434036
    7          1           1.600196     .632613    1.307576
    8          1           -.775598    -.635062     .643492
    9          1           -.498592     .951449     .578100
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .961059    .000000
  3  H    1.514108    .962679    .000000
  4  N    4.095878   3.211623   2.781599    .000000
  5  N    3.785196   2.851728   2.860646   1.379780    .000000
  6  H    4.740943   3.918611   3.491478   1.014185   1.939726
  7  H    4.803393   3.896758   3.432479   1.013555   1.943020
  8  H    3.264318   2.438666   2.610844   1.939558   1.016672
  9  H    3.418159   2.470109   2.595493   1.941448   1.014935
              6          7          8          9
  6  H     .000000
  7  H    1.616611    .000000
  8  H    2.265377   2.773519    .000000
  9  H    2.772356   2.244706   1.611840    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.788969    -.248125    -.220333
    2          8           1.880854    -.051808     .025473
    3          1           1.468306    -.918963     .093275
    4          7          -1.289018    -.566829    -.008991
    5          7           -.857511     .743729    -.003284
    6          1          -1.894669    -.680633    -.814477
    7          1          -1.882859    -.696928     .802008
    8          1           -.229181     .854845    -.794786
    9          1           -.271696     .865970     .816455
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5741589      4.5871704      4.1049013
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1222655129 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.75D-01 DiagD=T ESCF=     88.006773 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.622732 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.847182 Diff=-5.22D-01 RMSDP= 5.33D-03.
 It=  4 PL= 4.48D-03 DiagD=F ESCF=    -21.451784 Diff=-6.05D-02 RMSDP= 9.63D-04.
 It=  5 PL= 2.48D-03 DiagD=F ESCF=    -21.294160 Diff= 1.58D-02 RMSDP= 5.10D-04.
 3-point extrapolation.
 It=  6 PL= 1.39D-03 DiagD=F ESCF=    -21.299246 Diff=-5.09D-04 RMSDP= 6.30D-04.
 It=  7 PL= 9.11D-03 DiagD=F ESCF=    -21.337723 Diff=-3.85D-03 RMSDP= 1.46D-03.
 It=  8 PL= 3.99D-03 DiagD=F ESCF=    -21.283436 Diff= 5.43D-03 RMSDP= 8.03D-04.
 It=  9 PL= 2.25D-03 DiagD=F ESCF=    -21.295909 Diff=-1.25D-03 RMSDP= 1.01D-03.
 It= 10 PL= 5.87D-05 DiagD=F ESCF=    -21.308420 Diff=-1.25D-03 RMSDP= 1.66D-05.
 It= 11 PL= 2.96D-05 DiagD=F ESCF=    -21.301425 Diff= 7.00D-04 RMSDP= 8.05D-06.
 It= 12 PL= 1.73D-05 DiagD=F ESCF=    -21.301426 Diff=-1.32D-07 RMSDP= 9.33D-06.
 It= 13 PL= 2.75D-06 DiagD=F ESCF=    -21.301427 Diff=-1.08D-07 RMSDP= 7.72D-07.
 Energy=    -.078282823628 NIter=  14.
 Dipole moment=   .340492  -.643101  -.084895
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000148134     .000053994     .000179511
    2          8           -.000011307    -.000002232    -.000087130
    3          1           -.000137656    -.000090985    -.000130457
    4          7           -.000231461    -.000223112     .000225959
    5          7            .000310370    -.000771112    -.000179498
    6          1           -.000007795    -.000017818    -.000194651
    7          1           -.000038533     .000242780     .000108640
    8          1            .000180657     .000522086     .000298315
    9          1           -.000212408     .000286400    -.000220688
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000771112 RMS      .000248490
 Internal  Forces:  Max      .000609755 RMS      .000179805

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  28 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28
 Trust test= 1.42D+00 RLast= 5.95D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00091    .00127    .00342    .00549    .03271
     Eigenvalues ---     .05518    .06217    .09634    .11746    .13629
     Eigenvalues ---     .16805    .19145    .21377    .25627    .36878
     Eigenvalues ---     .39566    .41253    .47089    .57654    .58967
     Eigenvalues ---     .813051000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.33054270D-06.
 Quartic linear search produced a step of   .61203.
 Iteration  1 RMS(Cart)=   .00847319 RMS(Int)=   .00008288
 Iteration  2 RMS(Cart)=   .00009717 RMS(Int)=   .00000287
 Iteration  3 RMS(Cart)=   .00000159 RMS(Int)=   .00000267
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81614   -.00022    .00011   -.00022   -.00011   1.81603
    R2        1.81920   -.00013   -.00003   -.00012   -.00015   1.81905
    R3        5.25646    .00003   -.01562    .00270   -.01292   5.24354
    R4        2.60741   -.00028    .00024   -.00036   -.00012   2.60728
    R5        1.91653   -.00009   -.00025   -.00015   -.00040   1.91613
    R6        1.91534    .00021   -.00009    .00032    .00024   1.91558
    R7        1.92123   -.00061    .00005   -.00092   -.00087   1.92036
    R8        1.91795    .00040    .00025    .00055    .00079   1.91874
    A1        1.81208   -.00016    .00005   -.00043   -.00038   1.81170
    A2        1.88408   -.00003    .00800   -.00047    .00752   1.89160
    A3        1.37972    .00006    .00140   -.00012    .00128   1.38100
    A4        2.22303   -.00010   -.00506   -.00047   -.00553   2.21750
    A5        1.87196    .00007    .00040    .00042    .00083   1.87279
    A6        2.13545    .00001    .00328    .00013    .00342   2.13886
    A7        1.87742   -.00018   -.00054   -.00058   -.00113   1.87629
    A8        1.84544    .00009    .00104    .00042    .00146   1.84690
    A9        1.86907    .00023    .00063    .00079    .00142   1.87048
   A10        1.87366    .00016   -.00031    .00031    .00000   1.87366
   A11        1.83269   -.00013   -.00021   -.00034   -.00054   1.83214
    D1        3.45250   -.00001   -.02743    .00187   -.02556   3.42694
    D2        -.08321   -.00008    .00200    .00749    .00949   -.07372
    D3        1.72216    .00006    .00364    .00793    .01157   1.73373
    D4       -1.89781    .00009    .00194    .00826    .01019  -1.88762
    D5         .99071   -.00002    .00250    .00023    .00272    .99343
    D6       -1.20777    .00007    .00746    .00076    .00822  -1.19955
    D7        3.09722    .00002    .00632    .00035    .00667   3.10389
    D8        5.31346   -.00004    .00258    .00011    .00269   5.31615
    D9        3.11498    .00005    .00754    .00064    .00818   3.12317
   D10        1.13679   -.00001    .00640    .00023    .00664   1.14343
         Item               Value     Threshold  Converged?
 Maximum Force             .000610      .000450     NO 
 RMS     Force             .000180      .000300     YES
 Maximum Displacement      .026143      .001800     NO 
 RMS     Displacement      .008465      .001200     NO 
 Predicted change in Energy=-1.977386D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.086664    -.202199   -2.585661
    2          8           -.809057     .042579   -1.698789
    3          1            .147833    -.059675   -1.721238
    4          7           1.081855    -.129302     .890670
    5          7           -.259506     .116442    1.100372
    6          1           1.325709    -.952195    1.430601
    7          1           1.600566     .636756    1.304965
    8          1           -.775897    -.635210     .651989
    9          1           -.500453     .950632     .574048
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .961001    .000000
  3  H    1.513777    .962600    .000000
  4  N    4.097885   3.210980   2.774763    .000000
  5  N    3.791115   2.853553   2.856296   1.379715    .000000
  6  H    4.744723   3.916617   3.481103   1.013974   1.940088
  7  H    4.802292   3.896392   3.428316   1.013680   1.942280
  8  H    3.281227   2.446764   2.610886   1.940143   1.016212
  9  H    3.414150   2.466898   2.590238   1.941702   1.015355
              6          7          8          9
  6  H     .000000
  7  H    1.617436    .000000
  8  H    2.263507   2.773419    .000000
  9  H    2.772959   2.246561   1.611471    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.793293    -.251956    -.202890
    2          8           1.881237    -.051122     .023698
    3          1           1.463477    -.916314     .083014
    4          7          -1.287775    -.567591    -.008156
    5          7           -.859213     .743865    -.002650
    6          1          -1.892024    -.684024    -.814053
    7          1          -1.881194    -.697826     .803287
    8          1           -.236295     .859266    -.797221
    9          1           -.268227     .865908     .813920
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5518824      4.5869875      4.1036311
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1210925099 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.79D-01 DiagD=T ESCF=     87.974134 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.648786 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.855938 Diff=-5.21D-01 RMSDP= 5.28D-03.
 It=  4 PL= 4.45D-03 DiagD=F ESCF=    -21.450546 Diff=-5.95D-02 RMSDP= 9.47D-04.
 It=  5 PL= 2.46D-03 DiagD=F ESCF=    -21.295168 Diff= 1.55D-02 RMSDP= 5.01D-04.
 3-point extrapolation.
 It=  6 PL= 1.38D-03 DiagD=F ESCF=    -21.300050 Diff=-4.88D-04 RMSDP= 6.18D-04.
 It=  7 PL= 9.08D-03 DiagD=F ESCF=    -21.336996 Diff=-3.69D-03 RMSDP= 1.44D-03.
 It=  8 PL= 3.97D-03 DiagD=F ESCF=    -21.284878 Diff= 5.21D-03 RMSDP= 7.89D-04.
 It=  9 PL= 2.24D-03 DiagD=F ESCF=    -21.296850 Diff=-1.20D-03 RMSDP= 9.88D-04.
 It= 10 PL= 5.89D-05 DiagD=F ESCF=    -21.308849 Diff=-1.20D-03 RMSDP= 1.67D-05.
 It= 11 PL= 2.98D-05 DiagD=F ESCF=    -21.302136 Diff= 6.71D-04 RMSDP= 8.06D-06.
 It= 12 PL= 1.71D-05 DiagD=F ESCF=    -21.302138 Diff=-1.33D-07 RMSDP= 9.15D-06.
 It= 13 PL= 2.68D-06 DiagD=F ESCF=    -21.302139 Diff=-1.04D-07 RMSDP= 7.52D-07.
 Energy=    -.078285438524 NIter=  14.
 Dipole moment=   .339308  -.644548  -.083129
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000081746     .000045290     .000137102
    2          8           -.000027674    -.000012985    -.000034190
    3          1           -.000047330    -.000074452    -.000139378
    4          7           -.000304237    -.000009886     .000007795
    5          7            .000167410    -.000347292    -.000131268
    6          1            .000026770    -.000008267    -.000047012
    7          1            .000012583     .000061806     .000121371
    8          1            .000149230     .000249132     .000149598
    9          1           -.000058499     .000096654    -.000064019
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000347292 RMS      .000130627
 Internal  Forces:  Max      .000326106 RMS      .000096943

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  29 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28 29
 Trust test= 1.32D+00 RLast= 3.87D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00087    .00125    .00309    .00557    .03234
     Eigenvalues ---     .05582    .06108    .10048    .11399    .13956
     Eigenvalues ---     .16805    .19486    .21676    .25854    .36710
     Eigenvalues ---     .38555    .40365    .42121    .57366    .58035
     Eigenvalues ---     .768861000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.18854916D-07.
 Quartic linear search produced a step of   .43662.
 Iteration  1 RMS(Cart)=   .00301028 RMS(Int)=   .00000983
 Iteration  2 RMS(Cart)=   .00001557 RMS(Int)=   .00000044
 Iteration  3 RMS(Cart)=   .00000012 RMS(Int)=   .00000043
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81603   -.00016   -.00005   -.00017   -.00022   1.81581
    R2        1.81905   -.00005   -.00006   -.00003   -.00009   1.81896
    R3        5.24354    .00003   -.00564    .00476   -.00088   5.24266
    R4        2.60728   -.00026   -.00005   -.00028   -.00033   2.60695
    R5        1.91613   -.00001   -.00017    .00005   -.00012   1.91601
    R6        1.91558    .00010    .00010    .00018    .00028   1.91586
    R7        1.92036   -.00033   -.00038   -.00039   -.00077   1.91959
    R8        1.91874    .00013    .00035    .00012    .00047   1.91921
    A1        1.81170   -.00006   -.00016   -.00009   -.00025   1.81144
    A2        1.89160   -.00013    .00329   -.00229    .00100   1.89260
    A3        1.38100    .00001    .00056   -.00069   -.00013   1.38087
    A4        2.21750   -.00005   -.00242    .00061   -.00181   2.21569
    A5        1.87279    .00004    .00036    .00016    .00052   1.87331
    A6        2.13886    .00006    .00149   -.00004    .00145   2.14031
    A7        1.87629   -.00006   -.00049   -.00008   -.00058   1.87571
    A8        1.84690   -.00001    .00064   -.00025    .00039   1.84730
    A9        1.87048    .00003    .00062    .00001    .00063   1.87111
   A10        1.87366    .00004    .00000    .00009    .00010   1.87375
   A11        1.83214   -.00002   -.00024    .00008   -.00016   1.83199
    D1        3.42694   -.00002   -.01116    .00493   -.00623   3.42071
    D2        -.07372   -.00002    .00414    .00320    .00734   -.06638
    D3        1.73373    .00003    .00505    .00287    .00792   1.74165
    D4       -1.88762    .00004    .00445    .00372    .00816  -1.87945
    D5         .99343   -.00003    .00119    .00036    .00155    .99498
    D6       -1.19955    .00002    .00359   -.00010    .00348  -1.19607
    D7        3.10389    .00004    .00291    .00015    .00306   3.10695
    D8        5.31615   -.00004    .00117    .00022    .00140   5.31754
    D9        3.12317    .00001    .00357   -.00024    .00333   3.12649
   D10        1.14343    .00003    .00290    .00001    .00290   1.14633
         Item               Value     Threshold  Converged?
 Maximum Force             .000326      .000450     YES
 RMS     Force             .000097      .000300     YES
 Maximum Displacement      .009383      .001800     NO 
 RMS     Displacement      .003009      .001200     NO 
 Predicted change in Energy=-6.236395D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.086468    -.197236   -2.586662
    2          8           -.808623     .044196   -1.699076
    3          1            .147560    -.064238   -1.720548
    4          7           1.082201    -.128490     .890779
    5          7           -.259088     .116899    1.100197
    6          1           1.326634    -.951234    1.430557
    7          1           1.600203     .638263    1.305042
    8          1           -.775430    -.636100     .654957
    9          1           -.501022     .949394     .571171
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960883    .000000
  3  H    1.513495    .962551    .000000
  4  N    4.098835   3.211290   2.774295    .000000
  5  N    3.791592   2.853630   2.855657   1.379539    .000000
  6  H    4.746538   3.917245   3.479431   1.013911   1.940247
  7  H    4.802252   3.896163   3.428976   1.013829   1.941841
  8  H    3.285946   2.450587   2.611889   1.940122   1.015803
  9  H    3.410193   2.463336   2.588452   1.941798   1.015602
              6          7          8          9
  6  H     .000000
  7  H    1.617744    .000000
  8  H    2.262640   2.773129    .000000
  9  H    2.773311   2.247335   1.611245    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.794133    -.251513    -.199893
    2          8           1.881370    -.051215     .023806
    3          1           1.462964    -.916456     .076706
    4          7          -1.287993    -.567468    -.007883
    5          7           -.859177     .743720    -.002387
    6          1          -1.892671    -.684145    -.813344
    7          1          -1.880750    -.697246     .804303
    8          1           -.239393     .860521    -.798679
    9          1           -.265054     .864796     .812356
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5625976      4.5862871      4.1031770
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1225443136 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.80D-01 DiagD=T ESCF=     87.999295 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.661831 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.860473 Diff=-5.20D-01 RMSDP= 5.25D-03.
 It=  4 PL= 4.39D-03 DiagD=F ESCF=    -21.449471 Diff=-5.89D-02 RMSDP= 9.38D-04.
 It=  5 PL= 2.43D-03 DiagD=F ESCF=    -21.295540 Diff= 1.54D-02 RMSDP= 4.96D-04.
 3-point extrapolation.
 It=  6 PL= 1.36D-03 DiagD=F ESCF=    -21.300322 Diff=-4.78D-04 RMSDP= 6.12D-04.
 It=  7 PL= 8.98D-03 DiagD=F ESCF=    -21.336571 Diff=-3.62D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.93D-03 DiagD=F ESCF=    -21.285445 Diff= 5.11D-03 RMSDP= 7.81D-04.
 It=  9 PL= 2.22D-03 DiagD=F ESCF=    -21.297183 Diff=-1.17D-03 RMSDP= 9.79D-04.
 It= 10 PL= 5.92D-05 DiagD=F ESCF=    -21.308940 Diff=-1.18D-03 RMSDP= 1.69D-05.
 It= 11 PL= 2.99D-05 DiagD=F ESCF=    -21.302362 Diff= 6.58D-04 RMSDP= 8.11D-06.
 It= 12 PL= 1.69D-05 DiagD=F ESCF=    -21.302363 Diff=-1.36D-07 RMSDP= 8.97D-06.
 It= 13 PL= 2.56D-06 DiagD=F ESCF=    -21.302364 Diff=-1.02D-07 RMSDP= 7.20D-07.
 Energy=    -.078286266707 NIter=  14.
 Dipole moment=   .339325  -.644134  -.087171
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000017276     .000027224     .000043410
    2          8           -.000018556    -.000013307     .000031982
    3          1            .000009841    -.000058669    -.000115459
    4          7           -.000124031     .000113950    -.000067270
    5          7            .000019376    -.000021200    -.000027292
    6          1            .000019413    -.000004753     .000007823
    7          1            .000015710    -.000053036     .000086138
    8          1            .000040489     .000024330     .000018189
    9          1            .000020483    -.000014538     .000022479
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000124031 RMS      .000051077
 Internal  Forces:  Max      .000134167 RMS      .000041132

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  30 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28 29 30
 Trust test= 1.33D+00 RLast= 1.66D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00078    .00125    .00283    .00548    .03163
     Eigenvalues ---     .05598    .05907    .08687    .10635    .14842
     Eigenvalues ---     .16806    .19820    .22620    .24852    .37053
     Eigenvalues ---     .40096    .41555    .45999    .57280    .58106
     Eigenvalues ---     .745581000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.70964794D-07.
 Quartic linear search produced a step of   .46876.
 Iteration  1 RMS(Cart)=   .00192147 RMS(Int)=   .00000459
 Iteration  2 RMS(Cart)=   .00000746 RMS(Int)=   .00000006
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81581   -.00005   -.00010   -.00005   -.00016   1.81565
    R2        1.81896    .00000   -.00004    .00000   -.00004   1.81892
    R3        5.24266    .00003   -.00041    .00104    .00062   5.24328
    R4        2.60695   -.00008   -.00016   -.00005   -.00020   2.60675
    R5        1.91601    .00001   -.00006    .00002   -.00004   1.91597
    R6        1.91586    .00000    .00013   -.00001    .00012   1.91598
    R7        1.91959   -.00005   -.00036    .00000   -.00036   1.91923
    R8        1.91921   -.00003    .00022   -.00003    .00018   1.91939
    A1        1.81144    .00000   -.00012    .00004   -.00008   1.81137
    A2        1.89260   -.00013    .00047   -.00054   -.00007   1.89252
    A3        1.38087    .00002   -.00006    .00006    .00000   1.38087
    A4        2.21569   -.00004   -.00085   -.00068   -.00153   2.21416
    A5        1.87331    .00000    .00024    .00001    .00026   1.87356
    A6        2.14031    .00007    .00068    .00081    .00149   2.14180
    A7        1.87571    .00000   -.00027    .00000   -.00027   1.87544
    A8        1.84730   -.00004    .00018   -.00015    .00004   1.84733
    A9        1.87111   -.00003    .00029   -.00005    .00024   1.87135
   A10        1.87375   -.00001    .00004   -.00001    .00003   1.87379
   A11        1.83199    .00002   -.00007    .00013    .00005   1.83204
    D1        3.42071   -.00003   -.00292   -.00189   -.00481   3.41590
    D2        -.06638    .00001    .00344    .00176    .00520   -.06117
    D3        1.74165    .00001    .00371    .00183    .00554   1.74720
    D4       -1.87945    .00000    .00383    .00176    .00558  -1.87387
    D5         .99498   -.00004    .00073   -.00086   -.00013    .99485
    D6       -1.19607   -.00001    .00163   -.00016    .00148  -1.19459
    D7        3.10695    .00004    .00143    .00001    .00144   3.10839
    D8        5.31754   -.00004    .00065   -.00097   -.00032   5.31722
    D9        3.12649   -.00001    .00156   -.00027    .00129   3.12778
   D10        1.14633    .00004    .00136   -.00011    .00125   1.14759
         Item               Value     Threshold  Converged?
 Maximum Force             .000134      .000450     YES
 RMS     Force             .000041      .000300     YES
 Maximum Displacement      .007121      .001800     NO 
 RMS     Displacement      .001921      .001200     NO 
 Predicted change in Energy=-2.789037D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.087064    -.194514   -2.587217
    2          8           -.808494     .044235   -1.699221
    3          1            .147182    -.068409   -1.720604
    4          7           1.082182    -.128466     .891045
    5          7           -.259125     .116444    1.100208
    6          1           1.327004    -.951182    1.430652
    7          1           1.599651     .638569    1.305610
    8          1           -.775195    -.637160     .656116
    9          1           -.501552     .948310     .570233
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960801    .000000
  3  H    1.513368    .962529    .000000
  4  N    4.099792   3.211536   2.774625    .000000
  5  N    3.792002   2.853739   2.855913   1.379433    .000000
  6  H    4.748004   3.917565   3.478747   1.013890   1.940315
  7  H    4.802766   3.896332   3.430373   1.013894   1.941611
  8  H    3.288222   2.452147   2.612099   1.940054   1.015611
  9  H    3.408571   2.462110   2.588921   1.941799   1.015700
              6          7          8          9
  6  H     .000000
  7  H    1.617801    .000000
  8  H    2.262245   2.772944    .000000
  9  H    2.773447   2.247616   1.611202    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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           2.794953    -.250616    -.197405
    2          8           1.881470    -.051313     .023874
    3          1           1.463192    -.916844     .072475
    4          7          -1.288174    -.567386    -.007596
    5          7           -.859186     .743635    -.002432
    6          1          -1.892961    -.684396    -.812900
    7          1          -1.880856    -.696644     .804809
    8          1           -.240651     .860739    -.799405
    9          1           -.263917     .864521     .811625
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5698244      4.5855404      4.1026347
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1225083346 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.80D-01 DiagD=T ESCF=     88.010192 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.662670 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.861008 Diff=-5.20D-01 RMSDP= 5.24D-03.
 It=  4 PL= 4.38D-03 DiagD=F ESCF=    -21.449479 Diff=-5.88D-02 RMSDP= 9.37D-04.
 It=  5 PL= 2.43D-03 DiagD=F ESCF=    -21.295677 Diff= 1.54D-02 RMSDP= 4.95D-04.
 3-point extrapolation.
 It=  6 PL= 1.36D-03 DiagD=F ESCF=    -21.300449 Diff=-4.77D-04 RMSDP= 6.11D-04.
 It=  7 PL= 8.97D-03 DiagD=F ESCF=    -21.336593 Diff=-3.61D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.92D-03 DiagD=F ESCF=    -21.285613 Diff= 5.10D-03 RMSDP= 7.80D-04.
 It=  9 PL= 2.22D-03 DiagD=F ESCF=    -21.297320 Diff=-1.17D-03 RMSDP= 9.78D-04.
 It= 10 PL= 5.89D-05 DiagD=F ESCF=    -21.309046 Diff=-1.17D-03 RMSDP= 1.69D-05.
 It= 11 PL= 2.97D-05 DiagD=F ESCF=    -21.302485 Diff= 6.56D-04 RMSDP= 8.07D-06.
 It= 12 PL= 1.68D-05 DiagD=F ESCF=    -21.302486 Diff=-1.34D-07 RMSDP= 8.90D-06.
 It= 13 PL= 2.54D-06 DiagD=F ESCF=    -21.302487 Diff=-1.00D-07 RMSDP= 7.14D-07.
 Energy=    -.078286718693 NIter=  14.
 Dipole moment=   .339852  -.643621  -.089109
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000014969     .000013272    -.000022341
    2          8           -.000009877    -.000008545     .000090878
    3          1            .000034225    -.000048859    -.000102409
    4          7           -.000001466     .000161069    -.000089486
    5          7           -.000063618     .000122256     .000030630
    6          1            .000008749    -.000010569     .000026562
    7          1            .000021667    -.000091952     .000063155
    8          1           -.000020581    -.000071896    -.000047121
    9          1            .000045871    -.000064777     .000050130
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000161069 RMS      .000063156
 Internal  Forces:  Max      .000140899 RMS      .000046465

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  31 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28 29 30 31
 Trust test= 1.62D+00 RLast= 1.12D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00067    .00127    .00245    .00533    .02595
     Eigenvalues ---     .04693    .05611    .06612    .10512    .14580
     Eigenvalues ---     .16814    .19642    .22056    .24101    .37017
     Eigenvalues ---     .39984    .41468    .51229    .57867    .60625
     Eigenvalues ---     .931381000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.25739592D-07.
 Quartic linear search produced a step of  1.55312.
 Iteration  1 RMS(Cart)=   .00416087 RMS(Int)=   .00001989
 Iteration  2 RMS(Cart)=   .00002916 RMS(Int)=   .00000036
 Iteration  3 RMS(Cart)=   .00000029 RMS(Int)=   .00000029
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81565    .00002   -.00024   -.00001   -.00025   1.81540
    R2        1.81892    .00003   -.00006    .00001   -.00005   1.81886
    R3        5.24328    .00003    .00097    .00178    .00275   5.24603
    R4        2.60675    .00004   -.00031    .00002   -.00030   2.60645
    R5        1.91597    .00002   -.00006    .00004   -.00002   1.91595
    R6        1.91598   -.00003    .00019    .00000    .00019   1.91618
    R7        1.91923    .00008   -.00056    .00007   -.00049   1.91874
    R8        1.91939   -.00009    .00029   -.00004    .00024   1.91964
    A1        1.81137    .00002   -.00012    .00005   -.00007   1.81130
    A2        1.89252   -.00014   -.00012   -.00112   -.00124   1.89129
    A3        1.38087    .00000    .00000   -.00017   -.00017   1.38069
    A4        2.21416   -.00003   -.00238   -.00129   -.00367   2.21049
    A5        1.87356   -.00002    .00040    .00002    .00041   1.87397
    A6        2.14180    .00008    .00232    .00151    .00383   2.14564
    A7        1.87544    .00003   -.00042   -.00001   -.00043   1.87502
    A8        1.84733   -.00005    .00005   -.00013   -.00008   1.84725
    A9        1.87135   -.00004    .00037   -.00007    .00031   1.87166
   A10        1.87379   -.00003    .00005   -.00013   -.00008   1.87370
   A11        1.83204    .00002    .00008    .00007    .00015   1.83219
    D1        3.41590   -.00003   -.00747   -.00483   -.01229   3.40361
    D2        -.06117    .00002    .00808    .00105    .00913   -.05204
    D3        1.74720    .00000    .00861    .00097    .00958   1.75678
    D4       -1.87387   -.00002    .00867    .00123    .00990  -1.86397
    D5         .99485   -.00005   -.00021   -.00016   -.00037    .99448
    D6       -1.19459   -.00001    .00229    .00123    .00352  -1.19107
    D7        3.10839    .00003    .00224    .00139    .00362   3.11202
    D8        5.31722   -.00004   -.00049   -.00015   -.00064   5.31658
    D9        3.12778   -.00001    .00200    .00125    .00325   3.13103
   D10        1.14759    .00004    .00195    .00140    .00335   1.15093
         Item               Value     Threshold  Converged?
 Maximum Force             .000141      .000450     YES
 RMS     Force             .000046      .000300     YES
 Maximum Displacement      .014545      .001800     NO 
 RMS     Displacement      .004160      .001200     NO 
 Predicted change in Energy=-5.742612D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.088488    -.187438   -2.588561
    2          8           -.808173     .043539   -1.699206
    3          1            .146583    -.076296   -1.721366
    4          7           1.082459    -.127494     .891706
    5          7           -.259006     .116364    1.100047
    6          1           1.327800    -.950440    1.430702
    7          1           1.598814     .639759    1.307507
    8          1           -.774275    -.638692     .658091
    9          1           -.502240     .946808     .567967
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960666    .000000
  3  H    1.513202    .962502    .000000
  4  N    4.102300   3.211942   2.776082    .000000
  5  N    3.792910   2.853543   2.856920   1.379276    .000000
  6  H    4.751326   3.917487   3.477777   1.013878   1.940453
  7  H    4.804706   3.897357   3.434499   1.013997   1.941257
  8  H    3.292888   2.454270   2.612677   1.939938   1.015351
  9  H    3.404977   2.459586   2.590127   1.941701   1.015829
              6          7          8          9
  6  H     .000000
  7  H    1.617825    .000000
  8  H    2.261158   2.772676    .000000
  9  H    2.773610   2.248472   1.611191    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.797112    -.248505     .190119
    2          8          -1.881456    -.051570    -.023586
    3          1          -1.464204    -.917949    -.064797
    4          7           1.288690    -.567144     .006922
    5          7            .858970     .743475     .002474
    6          1           1.893031    -.684816     .812449
    7          1           1.882095    -.694990    -.805307
    8          1            .242591     .860742     .800763
    9          1            .261627     .863755    -.810313
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.5892027      4.5843644      4.1018509
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1225308948 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.28D+00 DiagD=T ESCF=   1081.429461 Diff= 1.04D+02 RMSDP= 3.69D-01.
 It=  2 PL= 3.43D-01 DiagD=T ESCF=    406.346596 Diff=-6.75D+01 RMSDP= 1.39D-01.
 It=  3 PL= 1.81D-01 DiagD=T ESCF=     76.808831 Diff=-3.30D+01 RMSDP= 1.02D-01.
 It=  4 PL= 1.18D-01 DiagD=T ESCF=    -77.148627 Diff=-1.54D+01 RMSDP= 1.79D-02.
 It=  5 PL= 9.44D-02 DiagD=T ESCF=    -14.689357 Diff= 6.25D+00 RMSDP= 7.60D-03.
 It=  6 PL= 6.27D-02 DiagD=F ESCF=    -17.493803 Diff=-2.80D-01 RMSDP= 2.32D-02.
 It=  7 PL= 4.50D-02 DiagD=F ESCF=    -17.097406 Diff= 3.96D-02 RMSDP= 8.28D-03.
 It=  8 PL= 1.29D-02 DiagD=F ESCF=    -21.073083 Diff=-3.98D-01 RMSDP= 3.09D-03.
 It=  9 PL= 7.28D-03 DiagD=F ESCF=    -21.241995 Diff=-1.69D-02 RMSDP= 3.15D-03.
 It= 10 PL= 1.07D-03 DiagD=F ESCF=    -21.359906 Diff=-1.18D-02 RMSDP= 2.00D-04.
 It= 11 PL= 5.45D-04 DiagD=F ESCF=    -21.302489 Diff= 5.74D-03 RMSDP= 9.13D-05.
 It= 12 PL= 2.75D-04 DiagD=F ESCF=    -21.302664 Diff=-1.74D-05 RMSDP= 8.94D-05.
 It= 13 PL= 2.83D-05 DiagD=F ESCF=    -21.302774 Diff=-1.10D-05 RMSDP= 8.45D-06.
 It= 14 PL= 1.60D-05 DiagD=F ESCF=    -21.302724 Diff= 4.92D-06 RMSDP= 4.49D-06.
 It= 15 PL= 9.77D-06 DiagD=F ESCF=    -21.302725 Diff=-3.69D-08 RMSDP= 5.80D-06.
 Energy=    -.078287596580 NIter=  16.
 Dipole moment=  -.341904  -.642576   .091114
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000061738    -.000008944    -.000130453
    2          8            .000005903    -.000000741     .000183629
    3          1            .000064983    -.000032977    -.000079912
    4          7            .000197728     .000212571    -.000093810
    5          7           -.000173258     .000304257     .000111151
    6          1           -.000010495    -.000014748     .000043266
    7          1            .000024011    -.000140135     .000018644
    8          1           -.000115537    -.000190637    -.000137551
    9          1            .000068403    -.000128646     .000085036
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000304257 RMS      .000123861
 Internal  Forces:  Max      .000260276 RMS      .000088000

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  32 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28 29 30 31 32
 Trust test= 1.53D+00 RLast= 2.26D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00053    .00132    .00228    .00556    .01818
     Eigenvalues ---     .04310    .05695    .06469    .10428    .14020
     Eigenvalues ---     .16827    .19514    .21438    .23961    .36964
     Eigenvalues ---     .39856    .41540    .46907    .57728    .60195
     Eigenvalues ---    1.078831000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.13457577D-06.
 Quartic linear search produced a step of  1.00781.
 Iteration  1 RMS(Cart)=   .00652448 RMS(Int)=   .00005506
 Iteration  2 RMS(Cart)=   .00006443 RMS(Int)=   .00000127
 Iteration  3 RMS(Cart)=   .00000098 RMS(Int)=   .00000106
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81540    .00014   -.00026   -.00001   -.00026   1.81513
    R2        1.81886    .00006   -.00005    .00004   -.00001   1.81885
    R3        5.24603    .00002    .00277    .00123    .00400   5.25004
    R4        2.60645    .00022   -.00030    .00000   -.00030   2.60616
    R5        1.91595    .00003   -.00002    .00004    .00002   1.91597
    R6        1.91618   -.00009    .00020   -.00010    .00009   1.91627
    R7        1.91874    .00026   -.00049    .00025   -.00025   1.91849
    R8        1.91964   -.00017    .00025   -.00016    .00008   1.91972
    A1        1.81130    .00004   -.00007    .00018    .00012   1.81142
    A2        1.89129   -.00013   -.00125   -.00153   -.00277   1.88852
    A3        1.38069   -.00001   -.00018    .00020    .00002   1.38071
    A4        2.21049   -.00003   -.00370   -.00272   -.00641   2.20408
    A5        1.87397   -.00004    .00041    .00004    .00045   1.87443
    A6        2.14564    .00007    .00386    .00273    .00660   2.15223
    A7        1.87502    .00007   -.00043    .00008   -.00035   1.87467
    A8        1.84725   -.00005   -.00008   -.00015   -.00023   1.84702
    A9        1.87166   -.00003    .00031   -.00020    .00011   1.87176
   A10        1.87370   -.00005   -.00008   -.00020   -.00028   1.87342
   A11        1.83219    .00002    .00015    .00030    .00045   1.83264
    D1        3.40361   -.00004   -.01239   -.01026   -.02265   3.38095
    D2        -.05204    .00004    .00920    .00178    .01098   -.04106
    D3        1.75678   -.00002    .00965    .00202    .01168   1.76846
    D4       -1.86397   -.00004    .00997    .00167    .01164  -1.85233
    D5         .99448   -.00005   -.00037   -.00139   -.00176    .99272
    D6       -1.19107   -.00002    .00355    .00141    .00496  -1.18611
    D7        3.11202    .00002    .00365    .00152    .00517   3.11719
    D8        5.31658   -.00003   -.00065   -.00155   -.00220   5.31438
    D9        3.13103    .00000    .00328    .00125    .00452   3.13556
   D10        1.15093    .00004    .00337    .00136    .00474   1.15567
         Item               Value     Threshold  Converged?
 Maximum Force             .000260      .000450     YES
 RMS     Force             .000088      .000300     YES
 Maximum Displacement      .022860      .001800     NO 
 RMS     Displacement      .006526      .001200     NO 
 Predicted change in Energy=-8.565403D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.090434    -.175488   -2.591034
    2          8           -.807928     .039965   -1.698631
    3          1            .145706    -.088094   -1.722723
    4          7           1.082733    -.125489     .892421
    5          7           -.259031     .116620    1.099830
    6          1           1.328762    -.949228    1.429912
    7          1           1.597636     .641535    1.310559
    8          1           -.772953    -.640445     .660047
    9          1           -.503260     .945414     .565555
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960527    .000000
  3  H    1.513157    .962495    .000000
  4  N    4.106046   3.211779   2.778200    .000000
  5  N    3.794605   2.852814   2.858763   1.379118    .000000
  6  H    4.755964   3.915575   3.475670   1.013890   1.940637
  7  H    4.807876   3.899211   3.441113   1.014046   1.940917
  8  H    3.299470   2.455105   2.612779   1.939781   1.015220
  9  H    3.400771   2.457478   2.593359   1.941404   1.015873
              6          7          8          9
  6  H     .000000
  7  H    1.617734    .000000
  8  H    2.259479   2.772423    .000000
  9  H    2.773641   2.249698   1.611400    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.800812    -.245415     .175222
    2          8          -1.880978    -.051885    -.022420
    3          1          -1.465915    -.919668    -.055158
    4          7           1.289121    -.566870     .005728
    5          7            .858645     .743340     .002693
    6          1           1.891624    -.686130     .812412
    7          1           1.884744    -.692429    -.805295
    8          1            .244060     .860052     .802277
    9          1            .259752     .863375    -.809043
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6129694      4.5842829      4.1018323
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1240188428 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.84D-01 DiagD=T ESCF=     88.073373 Diff= 4.47D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.655552 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.859775 Diff=-5.20D-01 RMSDP= 5.25D-03.
 It=  4 PL= 4.36D-03 DiagD=F ESCF=    -21.450200 Diff=-5.90D-02 RMSDP= 9.40D-04.
 It=  5 PL= 2.41D-03 DiagD=F ESCF=    -21.296222 Diff= 1.54D-02 RMSDP= 4.97D-04.
 3-point extrapolation.
 It=  6 PL= 1.35D-03 DiagD=F ESCF=    -21.301040 Diff=-4.82D-04 RMSDP= 6.13D-04.
 It=  7 PL= 8.93D-03 DiagD=F ESCF=    -21.337547 Diff=-3.65D-03 RMSDP= 1.43D-03.
 It=  8 PL= 3.90D-03 DiagD=F ESCF=    -21.286056 Diff= 5.15D-03 RMSDP= 7.84D-04.
 It=  9 PL= 2.21D-03 DiagD=F ESCF=    -21.297881 Diff=-1.18D-03 RMSDP= 9.82D-04.
 It= 10 PL= 5.90D-05 DiagD=F ESCF=    -21.309721 Diff=-1.18D-03 RMSDP= 1.70D-05.
 It= 11 PL= 2.97D-05 DiagD=F ESCF=    -21.303095 Diff= 6.63D-04 RMSDP= 8.11D-06.
 It= 12 PL= 1.68D-05 DiagD=F ESCF=    -21.303096 Diff=-1.36D-07 RMSDP= 8.88D-06.
 It= 13 PL= 2.50D-06 DiagD=F ESCF=    -21.303097 Diff=-1.00D-07 RMSDP= 7.05D-07.
 Energy=    -.078288961367 NIter=  14.
 Dipole moment=  -.345980  -.641306   .089622
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000089078    -.000031239    -.000242684
    2          8            .000022594     .000010283     .000284919
    3          1            .000070849    -.000016825    -.000066549
    4          7            .000414748     .000203128    -.000085247
    5          7           -.000269733     .000364093     .000190716
    6          1           -.000035717    -.000013991     .000049299
    7          1            .000034135    -.000140503    -.000015051
    8          1           -.000194878    -.000212591    -.000195913
    9          1            .000047080    -.000162356     .000080509
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000414748 RMS      .000172478
 Internal  Forces:  Max      .000415650 RMS      .000124662

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  33 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28 29 30 31 32

                                                       33
 Trust test= 1.59D+00 RLast= 3.34D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00038    .00131    .00215    .00538    .01393
     Eigenvalues ---     .04315    .05907    .06477    .10457    .13451
     Eigenvalues ---     .16838    .19990    .21807    .23976    .36854
     Eigenvalues ---     .39495    .41582    .42461    .57617    .59873
     Eigenvalues ---    1.131701000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.67851509D-06.
 Quartic linear search produced a step of  1.32431.
 Iteration  1 RMS(Cart)=   .01248438 RMS(Int)=   .00023578
 Iteration  2 RMS(Cart)=   .00023687 RMS(Int)=   .00000709
 Iteration  3 RMS(Cart)=   .00000713 RMS(Int)=   .00000484
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81513    .00026   -.00035    .00010   -.00025   1.81489
    R2        1.81885    .00006   -.00002    .00004    .00003   1.81888
    R3        5.25004    .00002    .00530    .00103    .00633   5.25637
    R4        2.60616    .00042   -.00039    .00022   -.00017   2.60598
    R5        1.91597    .00003    .00003    .00005    .00008   1.91605
    R6        1.91627   -.00010    .00012   -.00014   -.00002   1.91625
    R7        1.91849    .00034   -.00033    .00044    .00011   1.91860
    R8        1.91972   -.00019    .00011   -.00024   -.00013   1.91959
    A1        1.81142    .00003    .00016    .00020    .00036   1.81178
    A2        1.88852   -.00010   -.00367   -.00030   -.00397   1.88455
    A3        1.38071    .00000    .00002   -.00022   -.00020   1.38051
    A4        2.20408   -.00002   -.00849   -.00408   -.01256   2.19152
    A5        1.87443   -.00006    .00060   -.00010    .00049   1.87491
    A6        2.15223    .00005    .00874    .00432    .01307   2.16530
    A7        1.87467    .00009   -.00046    .00009   -.00038   1.87428
    A8        1.84702   -.00004   -.00030   -.00012   -.00042   1.84661
    A9        1.87176    .00003    .00014   -.00017   -.00003   1.87174
   A10        1.87342   -.00003   -.00037   -.00031   -.00068   1.87274
   A11        1.83264   -.00003    .00060    .00017    .00076   1.83340
    D1        3.38095   -.00004   -.03000   -.01780   -.04780   3.33315
    D2        -.04106    .00005    .01455   -.00023    .01432   -.02674
    D3        1.76846   -.00004    .01547   -.00043    .01505   1.78350
    D4       -1.85233   -.00006    .01542   -.00004    .01537  -1.83697
    D5         .99272   -.00006   -.00233   -.00218   -.00451    .98821
    D6       -1.18611   -.00003    .00657    .00215    .00872  -1.17739
    D7        3.11719    .00000    .00685    .00230    .00915   3.12634
    D8        5.31438   -.00002   -.00291   -.00214   -.00505   5.30933
    D9        3.13556    .00000    .00599    .00219    .00818   3.14373
   D10        1.15567    .00003    .00627    .00233    .00861   1.16428
         Item               Value     Threshold  Converged?
 Maximum Force             .000416      .000450     YES
 RMS     Force             .000125      .000300     YES
 Maximum Displacement      .044912      .001800     NO 
 RMS     Displacement      .012484      .001200     NO 
 Predicted change in Energy=-1.491384D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.092217    -.151412   -2.596971
    2          8           -.808809     .029562   -1.697366
    3          1            .143388    -.108327   -1.724370
    4          7           1.083581    -.120819     .893436
    5          7           -.258863     .118058    1.099573
    6          1           1.330527    -.946615    1.427414
    7          1           1.596130     .645073    1.316491
    8          1           -.770415    -.642291     .662563
    9          1           -.504646     .944348     .562267
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960396    .000000
  3  H    1.513277    .962508    .000000
  4  N    4.113147   3.211855   2.781552    .000000
  5  N    3.798885   2.851866   2.861417   1.379026    .000000
  6  H    4.764212   3.910746   3.470702   1.013930   1.940921
  7  H    4.814227   3.904603   3.453246   1.014037   1.940567
  8  H    3.311961   2.454002   2.611054   1.939726   1.015280
  9  H    3.395101   2.456682   2.599381   1.940803   1.015805
              6          7          8          9
  6  H     .000000
  7  H    1.617504    .000000
  8  H    2.256451   2.772267    .000000
  9  H    2.773460   2.252039   1.611867    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.808042    -.242067     .141464
    2          8          -1.880368    -.052189    -.018933
    3          1          -1.468445    -.921808    -.041406
    4          7           1.289961    -.566522     .003319
    5          7            .858250     .743187     .003229
    6          1           1.887306    -.689259     .813362
    7          1           1.891349    -.687431    -.804136
    8          1            .244834     .857923     .804073
    9          1            .258468     .863494    -.807727
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6516662      4.5831739      4.1008852
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1228887115 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.89D-01 DiagD=T ESCF=     88.160869 Diff= 4.48D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.631324 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.852944 Diff=-5.22D-01 RMSDP= 5.29D-03.
 It=  4 PL= 4.34D-03 DiagD=F ESCF=    -21.451793 Diff=-5.99D-02 RMSDP= 9.56D-04.
 It=  5 PL= 2.40D-03 DiagD=F ESCF=    -21.296516 Diff= 1.55D-02 RMSDP= 5.06D-04.
 3-point extrapolation.
 It=  6 PL= 1.35D-03 DiagD=F ESCF=    -21.301537 Diff=-5.02D-04 RMSDP= 6.25D-04.
 It=  7 PL= 8.89D-03 DiagD=F ESCF=    -21.339560 Diff=-3.80D-03 RMSDP= 1.45D-03.
 It=  8 PL= 3.89D-03 DiagD=F ESCF=    -21.285925 Diff= 5.36D-03 RMSDP= 7.97D-04.
 It=  9 PL= 2.20D-03 DiagD=F ESCF=    -21.298248 Diff=-1.23D-03 RMSDP= 9.99D-04.
 It= 10 PL= 5.92D-05 DiagD=F ESCF=    -21.310586 Diff=-1.23D-03 RMSDP= 1.72D-05.
 It= 11 PL= 2.98D-05 DiagD=F ESCF=    -21.303680 Diff= 6.91D-04 RMSDP= 8.23D-06.
 It= 12 PL= 1.68D-05 DiagD=F ESCF=    -21.303682 Diff=-1.40D-07 RMSDP= 9.00D-06.
 It= 13 PL= 2.51D-06 DiagD=F ESCF=    -21.303683 Diff=-1.04D-07 RMSDP= 7.03D-07.
 Energy=    -.078291113927 NIter=  14.
 Dipole moment=  -.353017  -.640221   .079030
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000087887    -.000046933    -.000349553
    2          8            .000037743     .000018631     .000401539
    3          1            .000050406     .000002057    -.000069352
    4          7            .000573938     .000115874    -.000029390
    5          7           -.000295110     .000246632     .000229158
    6          1           -.000057735    -.000003160     .000035439
    7          1            .000051754    -.000083007    -.000044242
    8          1           -.000238955    -.000098852    -.000201779
    9          1           -.000034155    -.000151242     .000028180
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000573938 RMS      .000191982
 Internal  Forces:  Max      .000560855 RMS      .000146733

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  34 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 12 14 16 15 17
                                                       18 19 20 21 22

                                                       23 24 25 26 27

                                                       28 29 30 31 32

                                                       33 34
 Trust test= 1.44D+00 RLast= 6.07D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00031    .00130    .00201    .00458    .01308
     Eigenvalues ---     .04383    .06061    .06485    .10545    .13145
     Eigenvalues ---     .16843    .20365    .23465    .24106    .36619
     Eigenvalues ---     .38142    .40428    .42476    .57507    .59934
     Eigenvalues ---    1.051221000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.62629359D-06.
 Quartic linear search produced a step of   .75581.
 Iteration  1 RMS(Cart)=   .01134692 RMS(Int)=   .00023079
 Iteration  2 RMS(Cart)=   .00022649 RMS(Int)=   .00000834
 Iteration  3 RMS(Cart)=   .00000661 RMS(Int)=   .00000673
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81489    .00036   -.00019    .00026    .00007   1.81496
    R2        1.81888    .00005    .00002    .00004    .00006   1.81893
    R3        5.25637    .00002    .00479    .00307    .00786   5.26423
    R4        2.60598    .00056   -.00013    .00034    .00020   2.60619
    R5        1.91605    .00001    .00006    .00001    .00007   1.91612
    R6        1.91625   -.00005   -.00001   -.00017   -.00019   1.91607
    R7        1.91860    .00028    .00009    .00049    .00057   1.91918
    R8        1.91959   -.00013   -.00010   -.00023   -.00033   1.91926
    A1        1.81178   -.00003    .00027    .00008    .00035   1.81213
    A2        1.88455   -.00006   -.00300   -.00039   -.00339   1.88115
    A3        1.38051   -.00001   -.00015   -.00069   -.00086   1.37964
    A4        2.19152   -.00002   -.00950   -.00208   -.01157   2.17995
    A5        1.87491   -.00007    .00037   -.00027    .00008   1.87499
    A6        2.16530    .00002    .00988    .00241    .01230   2.17759
    A7        1.87428    .00009   -.00029    .00027   -.00003   1.87426
    A8        1.84661   -.00001   -.00031   -.00001   -.00031   1.84630
    A9        1.87174    .00015   -.00002   -.00004   -.00006   1.87168
   A10        1.87274    .00005   -.00052   -.00009   -.00061   1.87213
   A11        1.83340   -.00013    .00058   -.00021    .00037   1.83377
    D1        3.33315   -.00004   -.03613   -.00979   -.04592   3.28723
    D2        -.02674    .00004    .01082   -.00430    .00651   -.02023
    D3        1.78350   -.00005    .01137   -.00506    .00633   1.78983
    D4       -1.83697   -.00006    .01162   -.00410    .00751  -1.82946
    D5         .98821   -.00006   -.00341   -.00250   -.00590    .98231
    D6       -1.17739   -.00004    .00659   -.00015    .00644  -1.17095
    D7        3.12634   -.00004    .00692   -.00015    .00677   3.13311
    D8        5.30933    .00000   -.00382   -.00220   -.00602   5.30332
    D9        3.14373    .00001    .00618    .00015    .00633   3.15006
   D10        1.16428    .00002    .00650    .00015    .00666   1.17093
         Item               Value     Threshold  Converged?
 Maximum Force             .000561      .000450     NO 
 RMS     Force             .000147      .000300     YES
 Maximum Displacement      .040266      .001800     NO 
 RMS     Displacement      .011340      .001200     NO 
 Predicted change in Energy=-1.293996D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.093231    -.128602   -2.602936
    2          8           -.810918     .017682   -1.696662
    3          1            .140760    -.123364   -1.726562
    4          7           1.084780    -.115174     .894306
    5          7           -.258536     .120716    1.098921
    6          1           1.331920    -.943373    1.424530
    7          1           1.595283     .649045    1.322590
    8          1           -.767942    -.641608     .662139
    9          1           -.505149     .945772     .560432
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960434    .000000
  3  H    1.513537    .962538    .000000
  4  N    4.120026   3.213166   2.785712    .000000
  5  N    3.802976   2.851496   2.863978   1.379134    .000000
  6  H    4.771341   3.906050   3.467082   1.013967   1.941097
  7  H    4.821059   3.912072   3.465485   1.013939   1.940568
  8  H    3.321100   2.449582   2.607721   1.940004   1.015584
  9  H    3.392200   2.459536   2.605877   1.940349   1.015631
              6          7          8          9
  6  H     .000000
  7  H    1.617265    .000000
  8  H    2.254267   2.772510    .000000
  9  H    2.773149   2.254052   1.612197    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.814367    -.240293     .107098
    2          8          -1.880407    -.052402    -.014749
    3          1          -1.471111    -.923375    -.033813
    4          7           1.291382    -.566156     .001036
    5          7            .857828     .743054     .003965
    6          1           1.882447    -.692175     .815217
    7          1           1.899554    -.682129    -.801927
    8          1            .242583     .854579     .804245
    9          1            .259676     .864323    -.807832
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6892304      4.5795106      4.0980388
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1153088752 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.94D-01 DiagD=T ESCF=     88.144907 Diff= 4.48D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.632904 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.853521 Diff=-5.22D-01 RMSDP= 5.29D-03.
 It=  4 PL= 4.32D-03 DiagD=F ESCF=    -21.452019 Diff=-5.98D-02 RMSDP= 9.57D-04.
 It=  5 PL= 2.39D-03 DiagD=F ESCF=    -21.297002 Diff= 1.55D-02 RMSDP= 5.07D-04.
 3-point extrapolation.
 It=  6 PL= 1.34D-03 DiagD=F ESCF=    -21.302038 Diff=-5.04D-04 RMSDP= 6.26D-04.
 It=  7 PL= 8.84D-03 DiagD=F ESCF=    -21.340055 Diff=-3.80D-03 RMSDP= 1.45D-03.
 It=  8 PL= 3.87D-03 DiagD=F ESCF=    -21.286416 Diff= 5.36D-03 RMSDP= 7.98D-04.
 It=  9 PL= 2.19D-03 DiagD=F ESCF=    -21.298748 Diff=-1.23D-03 RMSDP= 9.99D-04.
 It= 10 PL= 6.02D-05 DiagD=F ESCF=    -21.311104 Diff=-1.24D-03 RMSDP= 1.73D-05.
 It= 11 PL= 3.00D-05 DiagD=F ESCF=    -21.304190 Diff= 6.91D-04 RMSDP= 8.28D-06.
 It= 12 PL= 1.72D-05 DiagD=F ESCF=    -21.304191 Diff=-1.42D-07 RMSDP= 9.11D-06.
 It= 13 PL= 2.58D-06 DiagD=F ESCF=    -21.304192 Diff=-1.06D-07 RMSDP= 7.14D-07.
 Energy=    -.078292985237 NIter=  14.
 Dipole moment=  -.358854  -.639941   .062295
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           -.000040145    -.000038549    -.000321716
    2          8            .000033622     .000013796     .000402591
    3          1            .000010222     .000012616    -.000077469
    4          7            .000459421    -.000017178     .000015427
    5          7           -.000184763    -.000017751     .000165042
    6          1           -.000054836     .000008713     .000009794
    7          1            .000056903     .000015265    -.000032807
    8          1           -.000165929     .000102458    -.000115037
    9          1           -.000114495    -.000079370    -.000045826
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000459421 RMS      .000152759
 Internal  Forces:  Max      .000454647 RMS      .000122884

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  35 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 14 16 15 17 18
                                                       19 20 21 22 23

                                                       24 25 26 27 28

                                                       29 30 31 32 33

                                                       34 35
 Trust test= 1.45D+00 RLast= 5.34D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00028    .00123    .00205    .00371    .01287
     Eigenvalues ---     .04428    .06019    .06387    .10509    .13149
     Eigenvalues ---     .16847    .20359    .24001    .24895    .37197
     Eigenvalues ---     .38812    .40253    .45913    .57372    .60633
     Eigenvalues ---     .897731000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-9.45779666D-07.
 Quartic linear search produced a step of   .71946.
 Iteration  1 RMS(Cart)=   .00786773 RMS(Int)=   .00013471
 Iteration  2 RMS(Cart)=   .00013890 RMS(Int)=   .00000543
 Iteration  3 RMS(Cart)=   .00000320 RMS(Int)=   .00000487
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81496    .00032    .00005    .00026    .00031   1.81526
    R2        1.81893    .00001    .00004    .00000    .00004   1.81897
    R3        5.26423    .00000    .00566   -.00012    .00554   5.26977
    R4        2.60619    .00045    .00015    .00024    .00039   2.60657
    R5        1.91612   -.00002    .00005   -.00004    .00001   1.91613
    R6        1.91607    .00003   -.00013   -.00001   -.00015   1.91592
    R7        1.91918    .00006    .00041    .00008    .00049   1.91967
    R8        1.91926   -.00001   -.00024    .00001   -.00023   1.91904
    A1        1.81213   -.00010    .00025   -.00022    .00004   1.81216
    A2        1.88115   -.00005   -.00244    .00003   -.00241   1.87874
    A3        1.37964   -.00002   -.00062    .00010   -.00053   1.37912
    A4        2.17995   -.00001   -.00832    .00035   -.00797   2.17198
    A5        1.87499   -.00004    .00006   -.00023   -.00019   1.87481
    A6        2.17759    .00000    .00885   -.00051    .00834   2.18593
    A7        1.87426    .00006   -.00002    .00011    .00008   1.87434
    A8        1.84630    .00001   -.00022    .00015   -.00007   1.84623
    A9        1.87168    .00022   -.00004    .00023    .00018   1.87187
   A10        1.87213    .00012   -.00044    .00015   -.00029   1.87184
   A11        1.83377   -.00018    .00027   -.00061   -.00035   1.83342
    D1        3.28723   -.00004   -.03304    .00000   -.03304   3.25418
    D2        -.02023    .00002    .00468   -.00556   -.00088   -.02111
    D3        1.78983   -.00005    .00455   -.00578   -.00122   1.78861
    D4       -1.82946   -.00004    .00540   -.00577   -.00038  -1.82984
    D5         .98231   -.00004   -.00425   -.00092   -.00517    .97714
    D6       -1.17095   -.00003    .00463   -.00132    .00331  -1.16764
    D7        3.13311   -.00005    .00487   -.00144    .00344   3.13655
    D8        5.30332    .00001   -.00433   -.00039   -.00472   5.29859
    D9        3.15006    .00002    .00455   -.00079    .00376   3.15382
   D10        1.17093    .00000    .00479   -.00091    .00389   1.17482
         Item               Value     Threshold  Converged?
 Maximum Force             .000455      .000450     NO 
 RMS     Force             .000123      .000300     YES
 Maximum Displacement      .026881      .001800     NO 
 RMS     Displacement      .007864      .001200     NO 
 Predicted change in Energy=-8.605515D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.093213    -.112167   -2.606972
    2          8           -.812686     .007916   -1.696131
    3          1            .139308    -.130595   -1.728422
    4          7           1.085889    -.110097     .894571
    5          7           -.258105     .123809    1.098391
    6          1           1.332846    -.940340    1.421680
    7          1           1.595190     .652583    1.326831
    8          1           -.766428    -.638876     .660378
    9          1           -.505192     .948750     .560168
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960597    .000000
  3  H    1.513703    .962559    .000000
  4  N    4.124232   3.214071   2.788643    .000000
  5  N    3.805628   2.851376   2.865926   1.379338    .000000
  6  H    4.775109   3.901697   3.464587   1.013970   1.941148
  7  H    4.825676   3.918132   3.473835   1.013862   1.940744
  8  H    3.325625   2.444098   2.604817   1.940498   1.015843
  9  H    3.391473   2.463860   2.611132   1.940237   1.015511
              6          7          8          9
  6  H     .000000
  7  H    1.617166    .000000
  8  H    2.253312   2.772953    .000000
  9  H    2.772949   2.255458   1.612092    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.818175    -.239478     .081007
    2          8          -1.880463    -.052500    -.011095
    3          1          -1.473041    -.924317    -.032612
    4          7           1.292302    -.566021    -.000522
    5          7            .857644     .743032     .004590
    6          1           1.877829    -.694624     .817252
    7          1           1.906131    -.678399    -.799585
    8          1            .239145     .851961     .803045
    9          1            .262198     .865781    -.808823
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.7068770      4.5770325      4.0959799
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1081541732 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.96D-01 DiagD=T ESCF=     88.066186 Diff= 4.47D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.646907 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.857747 Diff=-5.21D-01 RMSDP= 5.27D-03.
 It=  4 PL= 4.32D-03 DiagD=F ESCF=    -21.451816 Diff=-5.94D-02 RMSDP= 9.49D-04.
 It=  5 PL= 2.40D-03 DiagD=F ESCF=    -21.297477 Diff= 1.54D-02 RMSDP= 5.02D-04.
 3-point extrapolation.
 It=  6 PL= 1.34D-03 DiagD=F ESCF=    -21.302408 Diff=-4.93D-04 RMSDP= 6.20D-04.
 It=  7 PL= 8.85D-03 DiagD=F ESCF=    -21.339579 Diff=-3.72D-03 RMSDP= 1.44D-03.
 It=  8 PL= 3.87D-03 DiagD=F ESCF=    -21.287131 Diff= 5.24D-03 RMSDP= 7.90D-04.
 It=  9 PL= 2.19D-03 DiagD=F ESCF=    -21.299191 Diff=-1.21D-03 RMSDP= 9.90D-04.
 It= 10 PL= 6.07D-05 DiagD=F ESCF=    -21.311280 Diff=-1.21D-03 RMSDP= 1.71D-05.
 It= 11 PL= 3.02D-05 DiagD=F ESCF=    -21.304516 Diff= 6.76D-04 RMSDP= 8.24D-06.
 It= 12 PL= 1.74D-05 DiagD=F ESCF=    -21.304517 Diff=-1.40D-07 RMSDP= 9.15D-06.
 It= 13 PL= 2.66D-06 DiagD=F ESCF=    -21.304518 Diff=-1.06D-07 RMSDP= 7.30D-07.
 Energy=    -.078294183565 NIter=  14.
 Dipole moment=  -.362595  -.639920   .045453
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000007020    -.000019358    -.000190513
    2          8            .000017167     .000004218     .000273430
    3          1           -.000017652     .000015367    -.000062873
    4          7            .000194877    -.000096859     .000032676
    5          7           -.000037106    -.000190117     .000054455
    6          1           -.000031925     .000012828    -.000005435
    7          1            .000043125     .000074967    -.000010423
    8          1           -.000049664     .000206221    -.000015390
    9          1           -.000125842    -.000007266    -.000075929
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000273430 RMS      .000101998
 Internal  Forces:  Max      .000203229 RMS      .000080979

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  36 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 14 15 17 18 19
                                                       20 21 22 23 24

                                                       25 26 27 28 29

                                                       30 31 32 33 34

                                                       35 36
 Trust test= 1.39D+00 RLast= 3.70D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00028    .00117    .00218    .00310    .01287
     Eigenvalues ---     .04444    .05836    .06318    .10050    .13314
     Eigenvalues ---     .16870    .20104    .20529    .23968    .37175
     Eigenvalues ---     .40123    .40643    .53106    .56953    .61672
     Eigenvalues ---     .745821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.57447074D-07.
 Quartic linear search produced a step of   .55892.
 Iteration  1 RMS(Cart)=   .00309269 RMS(Int)=   .00002823
 Iteration  2 RMS(Cart)=   .00003007 RMS(Int)=   .00000134
 Iteration  3 RMS(Cart)=   .00000037 RMS(Int)=   .00000131
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81526    .00018    .00017    .00015    .00032   1.81558
    R2        1.81897   -.00002    .00002   -.00001    .00001   1.81898
    R3        5.26977   -.00002    .00310   -.00198    .00112   5.27089
    R4        2.60657    .00020    .00022    .00006    .00028   2.60685
    R5        1.91613   -.00002    .00000   -.00005   -.00005   1.91608
    R6        1.91592    .00007   -.00008    .00006   -.00002   1.91590
    R7        1.91967   -.00012    .00027   -.00015    .00013   1.91979
    R8        1.91904    .00006   -.00013    .00011   -.00001   1.91903
    A1        1.81216   -.00011    .00002   -.00024   -.00022   1.81194
    A2        1.87874   -.00004   -.00135    .00037   -.00098   1.87777
    A3        1.37912   -.00003   -.00030    .00035    .00005   1.37916
    A4        2.17198    .00001   -.00445    .00182   -.00263   2.16935
    A5        1.87481   -.00001   -.00010   -.00011   -.00022   1.87458
    A6        2.18593   -.00002    .00466   -.00216    .00250   2.18843
    A7        1.87434    .00002    .00004    .00002    .00007   1.87440
    A8        1.84623    .00002   -.00004    .00020    .00017   1.84640
    A9        1.87187    .00017    .00010    .00022    .00032   1.87218
   A10        1.87184    .00012   -.00016    .00023    .00006   1.87190
   A11        1.83342   -.00015   -.00020   -.00050   -.00070   1.83272
    D1        3.25418   -.00003   -.01847    .00587   -.01260   3.24159
    D2        -.02111    .00000   -.00049   -.00444   -.00494   -.02605
    D3        1.78861   -.00003   -.00068   -.00441   -.00509   1.78353
    D4       -1.82984   -.00001   -.00021   -.00476   -.00498  -1.83482
    D5         .97714   -.00002   -.00289    .00039   -.00250    .97464
    D6       -1.16764   -.00002    .00185   -.00161    .00024  -1.16739
    D7        3.13655   -.00005    .00192   -.00179    .00013   3.13668
    D8        5.29859    .00002   -.00264    .00076   -.00188   5.29672
    D9        3.15382    .00002    .00210   -.00123    .00087   3.15468
   D10        1.17482   -.00001    .00217   -.00142    .00075   1.17557
         Item               Value     Threshold  Converged?
 Maximum Force             .000203      .000450     YES
 RMS     Force             .000081      .000300     YES
 Maximum Displacement      .012163      .001800     NO 
 RMS     Displacement      .003092      .001200     NO 
 Predicted change in Energy=-4.014823D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.092636    -.105439   -2.608553
    2          8           -.813387     .003670   -1.695763
    3          1            .139272    -.129921   -1.729286
    4          7           1.086392    -.106980     .894121
    5          7           -.257836     .126370    1.098036
    6          1           1.333093    -.938213    1.419741
    7          1           1.595514     .654949    1.327891
    8          1           -.766234    -.635570     .658659
    9          1           -.505127     .951829     .560713
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960765    .000000
  3  H    1.513706    .962564    .000000
  4  N    4.125153   3.213861   2.789234    .000000
  5  N    3.806498   2.851141   2.866553   1.379486    .000000
  6  H    4.775440   3.898832   3.463368   1.013945   1.941104
  7  H    4.827000   3.920389   3.476060   1.013853   1.940910
  8  H    3.325996   2.440114   2.603440   1.940895   1.015910
  9  H    3.392230   2.466924   2.613337   1.940405   1.015505
              6          7          8          9
  6  H     .000000
  7  H    1.617240    .000000
  8  H    2.253445   2.773295    .000000
  9  H    2.772947   2.255968   1.611708    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.819260    -.239521     .070029
    2          8          -1.880211    -.052483    -.009174
    3          1          -1.473560    -.924529    -.035632
    4          7           1.292332    -.566105    -.000996
    5          7            .857648     .743092     .004854
    6          1           1.875014    -.695896     .818590
    7          1           1.908798    -.677239    -.798189
    8          1            .236528     .851064     .801488
    9          1            .264308     .867076    -.809901
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.7050994      4.5774313      4.0960799
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1064863964 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.97D-01 DiagD=T ESCF=     87.986948 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.662330 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.862402 Diff=-5.20D-01 RMSDP= 5.25D-03.
 It=  4 PL= 4.34D-03 DiagD=F ESCF=    -21.451589 Diff=-5.89D-02 RMSDP= 9.39D-04.
 It=  5 PL= 2.41D-03 DiagD=F ESCF=    -21.297816 Diff= 1.54D-02 RMSDP= 4.96D-04.
 3-point extrapolation.
 It=  6 PL= 1.35D-03 DiagD=F ESCF=    -21.302614 Diff=-4.80D-04 RMSDP= 6.13D-04.
 It=  7 PL= 8.89D-03 DiagD=F ESCF=    -21.338834 Diff=-3.62D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.89D-03 DiagD=F ESCF=    -21.287736 Diff= 5.11D-03 RMSDP= 7.81D-04.
 It=  9 PL= 2.20D-03 DiagD=F ESCF=    -21.299479 Diff=-1.17D-03 RMSDP= 9.79D-04.
 It= 10 PL= 6.06D-05 DiagD=F ESCF=    -21.311247 Diff=-1.18D-03 RMSDP= 1.69D-05.
 It= 11 PL= 3.02D-05 DiagD=F ESCF=    -21.304662 Diff= 6.58D-04 RMSDP= 8.16D-06.
 It= 12 PL= 1.75D-05 DiagD=F ESCF=    -21.304663 Diff=-1.37D-07 RMSDP= 9.14D-06.
 It= 13 PL= 2.71D-06 DiagD=F ESCF=    -21.304664 Diff=-1.05D-07 RMSDP= 7.41D-07.
 Energy=    -.078294721019 NIter=  14.
 Dipole moment=  -.363993  -.640017   .035182
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000025926    -.000002741    -.000053276
    2          8            .000001327    -.000001575     .000105376
    3          1           -.000022248     .000010320    -.000034453
    4          7           -.000015837    -.000092573     .000018239
    5          7            .000044961    -.000186822    -.000018498
    6          1           -.000006864     .000011848    -.000002260
    7          1            .000021298     .000068904     .000004678
    8          1            .000027801     .000169211     .000035024
    9          1           -.000076364     .000023427    -.000054830
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000186822 RMS      .000063324
 Internal  Forces:  Max      .000155960 RMS      .000045925

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  37 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 15 17 18 19 20
                                                       21 22 23 24 25

                                                       26 27 28 29 30

                                                       31 32 33 34 35

                                                       36 37
 Trust test= 1.34D+00 RLast= 1.62D-02 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00028    .00113    .00210    .00294    .01299
     Eigenvalues ---     .04321    .05797    .06253    .09739    .13437
     Eigenvalues ---     .16837    .19175    .20053    .22492    .37107
     Eigenvalues ---     .40006    .41169    .48446    .56967    .57993
     Eigenvalues ---     .812821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.47955483D-07.
 Quartic linear search produced a step of   .45855.
 Iteration  1 RMS(Cart)=   .00110237 RMS(Int)=   .00000334
 Iteration  2 RMS(Cart)=   .00000274 RMS(Int)=   .00000009
 TrRot=   .000000   .000000   .000000   .000000   .000000   .000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81558    .00004    .00015    .00000    .00015   1.81573
    R2        1.81898   -.00003    .00000   -.00002   -.00001   1.81897
    R3        5.27089   -.00002    .00051   -.00269   -.00218   5.26871
    R4        2.60685    .00000    .00013   -.00007    .00006   2.60691
    R5        1.91608   -.00001   -.00002   -.00002   -.00004   1.91603
    R6        1.91590    .00006   -.00001    .00009    .00008   1.91598
    R7        1.91979   -.00016    .00006   -.00022   -.00016   1.91963
    R8        1.91903    .00007   -.00001    .00012    .00011   1.91914
    A1        1.81194   -.00007   -.00010   -.00015   -.00025   1.81169
    A2        1.87777   -.00002   -.00045    .00066    .00021   1.87798
    A3        1.37916   -.00002    .00002    .00044    .00046   1.37963
    A4        2.16935    .00001   -.00121    .00116   -.00005   2.16930
    A5        1.87458    .00001   -.00010    .00002   -.00008   1.87450
    A6        2.18843   -.00002    .00114   -.00143   -.00029   2.18814
    A7        1.87440   -.00001    .00003   -.00008   -.00005   1.87435
    A8        1.84640    .00001    .00008    .00009    .00016   1.84656
    A9        1.87218    .00008    .00015    .00011    .00026   1.87244
   A10        1.87190    .00007    .00003    .00012    .00015   1.87205
   A11        1.83272   -.00008   -.00032   -.00020   -.00052   1.83220
    D1        3.24159   -.00002   -.00578    .00313   -.00265   3.23894
    D2        -.02605   -.00001   -.00226   -.00111   -.00337   -.02942
    D3        1.78353   -.00001   -.00233   -.00084   -.00317   1.78036
    D4       -1.83482    .00001   -.00228   -.00135   -.00364  -1.83846
    D5         .97464    .00000   -.00115    .00088   -.00027    .97437
    D6       -1.16739   -.00001    .00011   -.00044   -.00033  -1.16772
    D7        3.13668   -.00003    .00006   -.00051   -.00045   3.13622
    D8        5.29672    .00002   -.00086    .00101    .00015   5.29686
    D9        3.15468    .00001    .00040   -.00032    .00008   3.15477
   D10        1.17557   -.00001    .00034   -.00039   -.00004   1.17553
         Item               Value     Threshold  Converged?
 Maximum Force             .000156      .000450     YES
 RMS     Force             .000046      .000300     YES
 Maximum Displacement      .004075      .001800     NO 
 RMS     Displacement      .001102      .001200     YES
 Predicted change in Energy=-1.319440D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1          -1.091635    -.103478   -2.608968
    2          8           -.813411     .002845   -1.695455
    3          1            .139653    -.127773   -1.728985
    4          7           1.086377    -.105672     .893349
    5          7           -.257756     .127807    1.097958
    6          1           1.333124    -.937077    1.418630
    7          1           1.595777     .656177    1.327031
    8          1           -.766654    -.633599     .658437
    9          1           -.505358     .953446     .560942
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  O     .960843    .000000
  3  H    1.513615    .962557    .000000
  4  N    4.124314   3.212923   2.788083    .000000
  5  N    3.806593   2.850882   2.866158   1.379518    .000000
  6  H    4.774504   3.897254   3.462199   1.013922   1.941058
  7  H    4.826112   3.920007   3.474782   1.013895   1.940936
  8  H    3.326045   2.438863   2.603274   1.941035   1.015823
  9  H    3.392512   2.467765   2.613204   1.940579   1.015565
              6          7          8          9
  6  H     .000000
  7  H    1.617354    .000000
  8  H    2.253677   2.773378    .000000
  9  H    2.773034   2.256109   1.611364    .000000
 Stoichiometry    H6N2O
 Framework group  C1[X(H6N2O)]
 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          -2.819069    -.240071     .067244
    2          8          -1.879787    -.052366    -.008483
    3          1          -1.473008    -.924250    -.037870
    4          7           1.291756    -.566304    -.000958
    5          7            .857815     .743174     .004805
    6          1           1.873730    -.696495     .819039
    7          1           1.908672    -.677641    -.797828
    8          1            .235937     .851522     .800684
    9          1            .265030     .867776    -.810335
 ----------------------------------------------------------
 Rotational constants (GHZ):     27.6944749      4.5795512      4.0974910
 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,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
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1092229941 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:  11 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 9.97D-01 DiagD=T ESCF=     87.964510 Diff= 4.46D+00 RMSDP= 3.69D-01.
 It=  2 PL= 6.68D-02 DiagD=T ESCF=    -15.665515 Diff=-1.04D+01 RMSDP= 1.25D-02.
 It=  3 PL= 2.03D-02 DiagD=F ESCF=    -20.863383 Diff=-5.20D-01 RMSDP= 5.24D-03.
 It=  4 PL= 4.36D-03 DiagD=F ESCF=    -21.451718 Diff=-5.88D-02 RMSDP= 9.36D-04.
 It=  5 PL= 2.42D-03 DiagD=F ESCF=    -21.297910 Diff= 1.54D-02 RMSDP= 4.95D-04.
 3-point extrapolation.
 It=  6 PL= 1.35D-03 DiagD=F ESCF=    -21.302674 Diff=-4.76D-04 RMSDP= 6.11D-04.
 It=  7 PL= 8.93D-03 DiagD=F ESCF=    -21.338679 Diff=-3.60D-03 RMSDP= 1.42D-03.
 It=  8 PL= 3.90D-03 DiagD=F ESCF=    -21.287889 Diff= 5.08D-03 RMSDP= 7.79D-04.
 It=  9 PL= 2.21D-03 DiagD=F ESCF=    -21.299558 Diff=-1.17D-03 RMSDP= 9.77D-04.
 It= 10 PL= 6.01D-05 DiagD=F ESCF=    -21.311249 Diff=-1.17D-03 RMSDP= 1.68D-05.
 It= 11 PL= 3.01D-05 DiagD=F ESCF=    -21.304707 Diff= 6.54D-04 RMSDP= 8.11D-06.
 It= 12 PL= 1.74D-05 DiagD=F ESCF=    -21.304709 Diff=-1.35D-07 RMSDP= 9.08D-06.
 It= 13 PL= 2.70D-06 DiagD=F ESCF=    -21.304710 Diff=-1.03D-07 RMSDP= 7.40D-07.
 Energy=    -.078294887850 NIter=  14.
 Dipole moment=  -.364014  -.640222   .031247
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1            .000017696     .000006189     .000011396
    2          8           -.000005051    -.000004760     .000005681
    3          1           -.000011623     .000005261    -.000012608
    4          7           -.000071830    -.000047824     .000008156
    5          7            .000045442    -.000085665    -.000033376
    6          1            .000006940     .000009650     .000006869
    7          1            .000006175     .000031008     .000001390
    8          1            .000033637     .000068593     .000028850
    9          1           -.000021387     .000017548    -.000016358
 -------------------------------------------------------------------
 Cartesian Forces:  Max      .000085665 RMS      .000032091
 Internal  Forces:  Max      .000080742 RMS      .000022367

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  38 out of a maximum of  39
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 15 17 18 19 20
                                                       21 22 23 24 25

                                                       26 27 28 29 30

                                                       31 32 33 34 35

                                                       36 37 38
 Trust test= 1.26D+00 RLast= 6.91D-03 DXMaxT set to 5.00D-01
     Eigenvalues ---     .00028    .00116    .00201    .00288    .01314
     Eigenvalues ---     .03948    .06010    .06122    .09822    .13501
     Eigenvalues ---     .16790    .18841    .19970    .21693    .36969
     Eigenvalues ---     .39212    .40877    .41443    .57374    .57638
     Eigenvalues ---     .821871000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.37943566D-08.
 Quartic linear search produced a step of   .33564.
 Iteration  1 RMS(Cart)=   .00041378 RMS(Int)=   .00000030
 Iteration  2 RMS(Cart)=   .00000030 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        1.81573   -.00002    .00005   -.00004    .00001   1.81574
    R2        1.81897   -.00001    .00000   -.00001   -.00001   1.81895
    R3        5.26871    .00000   -.00073   -.00040   -.00113   5.26758
    R4        2.60691   -.00006    .00002   -.00008   -.00006   2.60685
    R5        1.91603    .00000   -.00001    .00000   -.00001   1.91602
    R6        1.91598    .00003    .00003    .00004    .00007   1.91605
    R7        1.91963   -.00008   -.00006   -.00011   -.00016   1.91946
    R8        1.91914    .00003    .00004    .00004    .00008   1.91922
    A1        1.81169   -.00002   -.00008   -.00002   -.00011   1.81158
    A2        1.87798   -.00001    .00007    .00033    .00040   1.87838
    A3        1.37963   -.00001    .00016   -.00009    .00006   1.37969
    A4        2.16930    .00002   -.00002    .00029    .00027   2.16957
    A5        1.87450    .00001   -.00003    .00005    .00002   1.87452
    A6        2.18814   -.00001   -.00010   -.00026   -.00035   2.18778
    A7        1.87435   -.00001   -.00002   -.00003   -.00005   1.87430
    A8        1.84656    .00000    .00005    .00000    .00006   1.84662
    A9        1.87244    .00001    .00009    .00003    .00011   1.87255
   A10        1.87205    .00002    .00005    .00003    .00008   1.87213
   A11        1.83220   -.00001   -.00018    .00003   -.00015   1.83205
    D1        3.23894   -.00001   -.00089   -.00016   -.00105   3.23789
    D2        -.02942   -.00001   -.00113    .00049   -.00064   -.03006
    D3        1.78036    .00000   -.00106    .00049   -.00058   1.77978
    D4       -1.83846    .00001   -.00122    .00059   -.00064  -1.83909
    D5         .97437    .00001   -.00009    .00031    .00023    .97460
    D6       -1.16772   -.00001   -.00011    .00004   -.00007  -1.16780
    D7        3.13622   -.00001   -.00015    .00002   -.00013   3.13610
    D8        5.29686    .00001    .00005    .00025    .00030   5.29717
    D9        3.15477    .00000    .00003   -.00002    .00001   3.15477
   D10        1.17553   -.00001   -.00001   -.00004   -.00005   1.17548
         Item               Value     Threshold  Converged?
 Maximum Force             .000081      .000450     YES
 RMS     Force             .000022      .000300     YES
 Maximum Displacement      .000943      .001800     YES
 RMS     Displacement      .000414      .001200     YES
 Predicted change in Energy=-2.810258D-08
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  0.9608         -DE/DX =    0.               !
 ! R2    R(3,2)                  0.9626         -DE/DX =    0.               !
 ! R3    R(4,3)                  2.7881         -DE/DX =    0.               !
 ! R4    R(5,4)                  1.3795         -DE/DX =   -0.0001           !
 ! R5    R(6,4)                  1.0139         -DE/DX =    0.               !
 ! R6    R(7,4)                  1.0139         -DE/DX =    0.               !
 ! R7    R(8,5)                  1.0158         -DE/DX =   -0.0001           !
 ! R8    R(9,5)                  1.0156         -DE/DX =    0.               !
 ! A1    A(1,2,3)              103.8023         -DE/DX =    0.               !
 ! A2    A(2,3,4)              107.6002         -DE/DX =    0.               !
 ! A3    A(3,4,5)               79.0468         -DE/DX =    0.               !
 ! A4    A(3,4,6)              124.2916         -DE/DX =    0.               !
 ! A5    A(5,4,6)              107.401          -DE/DX =    0.               !
 ! A6    A(3,4,7)              125.371          -DE/DX =    0.               !
 ! A7    A(5,4,7)              107.3925         -DE/DX =    0.               !
 ! A8    A(6,4,7)              105.8            -DE/DX =    0.               !
 ! A9    A(4,5,8)              107.2829         -DE/DX =    0.               !
 ! A10   A(4,5,9)              107.2607         -DE/DX =    0.               !
 ! A11   A(8,5,9)              104.9773         -DE/DX =    0.               !
 ! D1    D(4,3,2,1)            185.5775         -DE/DX =    0.               !
 ! D2    D(5,4,3,2)             -1.6858         -DE/DX =    0.               !
 ! D3    D(6,4,3,2)            102.0069         -DE/DX =    0.               !
 ! D4    D(7,4,3,2)           -105.3358         -DE/DX =    0.               !
 ! D5    D(8,5,4,3)             55.8275         -DE/DX =    0.               !
 ! D6    D(8,5,4,6)            -66.9057         -DE/DX =    0.               !
 ! D7    D(8,5,4,7)            179.6924         -DE/DX =    0.               !
 ! D8    D(9,5,4,3)            303.4879         -DE/DX =    0.               !
 ! D9    D(9,5,4,6)            180.7547         -DE/DX =    0.               !
 ! D10   D(9,5,4,7)             67.3528         -DE/DX =    0.               !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues --   -1.35571  -1.33463  -1.00613   -.67107   -.65991
 Alpha  occ. eigenvalues --    -.59648   -.55231   -.49903   -.49350   -.46056
 Alpha  occ. eigenvalues --    -.32920
 Alpha virt. eigenvalues --     .13391    .16012    .18937    .19657    .22772
 Alpha virt. eigenvalues --     .23292    .24490
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  H     .590221    .223034   -.040327   -.000003    .000123    .000004
  2  O     .223034   6.018540    .223737   -.000018   -.000247    .000001
  3  H    -.040327    .223737    .579258    .000058   -.000114   -.000030
  4  N    -.000003   -.000018    .000058   4.674390    .231329    .258938
  5  N     .000123   -.000247   -.000114    .231329   4.669002   -.020449
  6  H     .000004    .000001   -.000030    .258938   -.020449    .622754
  7  H     .000003    .000000   -.000026    .258962   -.020531   -.046394
  8  H     .000072    .000418   -.000711   -.019746    .258843   -.005135
  9  H     .000073    .000362   -.000698   -.019854    .258794    .006709
              7          8          9
  1  H     .000003    .000072    .000073
  2  O     .000000    .000418    .000362
  3  H    -.000026   -.000711   -.000698
  4  N     .258962   -.019746   -.019854
  5  N    -.020531    .258843    .258794
  6  H    -.046394   -.005135    .006709
  7  H     .622416    .006700   -.004994
  8  H     .006700    .607417   -.044908
  9  H    -.004994   -.044908    .608049
 Total atomic charges:
              1
  1  H     .226800
  2  O    -.465829
  3  H     .238852
  4  N    -.384055
  5  N    -.376749
  6  H     .183601
  7  H     .183864
  8  H     .197051
  9  H     .196466
 Sum of Mulliken charges=    .00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H     .000000
  2  O    -.000177
  3  H     .000000
  4  N    -.016590
  5  N     .016767
  6  H     .000000
  7  H     .000000
  8  H     .000000
  9  H     .000000
 Sum of Mulliken charges=    .00000
 1\1\GINC-RUM\FOpt\RAM1\ZDO\H6N2O1\ \05-Apr-1900\0\\#N AM1 OPT\\Hidrazi
 na/1 agua\\0,1\H,0.014929836,2.5494819834,-1.2285057472\O,-0.099312680
 3,1.6698584574,-0.8591404763\H,0.4565845435,1.6767745802,-0.0733630746
 \N,0.4438660565,-0.9001101211,0.9910199529\N,-0.4087952906,-1.05560522
 74,-0.0822275751\H,1.1980221993,-1.5684005089,0.8784404971\H,-0.059428
 9144,-1.1892710361,1.8223220502\H,0.0952920744,-0.7606237573,-0.913358
 1698\H,-1.1563936573,-0.3768214811,0.0260416101\\Version=IBM-RS6000-G9
 4RevB.3\HF=-0.0782949\RMSD=0.000e+00\RMSF=3.209e-05\Dipole=0.3878723,-
 0.1462546,-0.6095333\PG=C01 [X(H6N2O1)]\\@


 IF YOU'RE NOT PART OF THE SOLUTION,
 THEN YOU'RE PART OF THE PRECIPITATE.
 Job cpu time:  0 days  0 hours  0 minutes 34.4 seconds.
 File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    2 Scr=    1
 Normal termination of Gaussian 94
 Wed Apr 5 16:18:42 EST 2000
