Entering Gaussian System, Link 0=/sw/g98/g98
 Input=h2_am1.com
 Output=h2_am1.log
 Initial command:
 /sw/g98/l1.exe /scr/axel/Gau-496184.inp -scrdir=/scr/axel/
 Entering Link 1 = /sw/g98/l1.exe PID=    496215.
 
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
 
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 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 contains proprietary and confidential information,
 including trade secrets, belonging to 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
 
 
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
 

 Cite this work as:
 Gaussian 98, Revision A.6,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
 J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,
 A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
 D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
 C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
 M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
 E. S. Replogle, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1998.

 ***************************************
 Gaussian 98:  SGI-G98RevA.6 19-Oct-1998
               28-Apr-2000
 ***************************************
 %chk=h2.chk
 --------------
 #am1 fopt freq
 --------------
 1/14=-1,18=50,19=11,26=3,38=1/1,3;
 2/9=110,14=103,17=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=-1,18=50,19=11/3(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=-1,18=50,19=11/3(-4);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2/1;
 99//99;
 --------------------------------------
 H2 optimization and frequency analysis
 --------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 H                    1    B1
       Variables:
  B1                    1.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  1.             estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          1             0        0.000000    0.000000    1.000000
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.500000
    2          1             0        0.000000    0.000000   -0.500000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1002.9103340   1002.9103340
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.5291772490 Hartrees.
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=    122.146266 Diff= 7.88D+00 RMSDP= 1.00D+00.
 It=  2 PL= 6.66D-16 DiagD=T ESCF=      9.801704 Diff=-1.12D+01 RMSDP= 4.58D-16.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=      9.801704 Diff=-1.48D-14 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=      9.801704 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=    0.036021299493 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
  The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.47725
 Alpha virt. eigenvalues --    0.11177
          Condensed to atoms (all electrons):
              1          2
  1  H    0.657178   0.342822
  2  H    0.342822   0.657178
 Total atomic charges:
              1
  1  H    0.000000
  2  H    0.000000
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  H    0.000000
 Sum of Mulliken charges=   0.00000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.114297180
    2          1           0.000000000    0.000000000   -0.114297180
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.114297180 RMS     0.065989508

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.114297180 RMS     0.114297180
 Search for a local minimum.
 Step number   1 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
 Second derivative matrix not updated -- first step.
 RFO step:  Lambda= 2.77254848D-02.
 Linear search not attempted -- option 19 set.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.505
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.10000000
 Iteration  2 RMS(Cart)=  0.07071068 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.88973  -0.11430   0.00000  -0.30000  -0.30000   1.58973
         Item               Value     Threshold  Converged?
 Maximum Force            0.114297     0.000450     NO
 RMS     Force            0.114297     0.000300     NO
 Maximum Displacement     0.150000     0.001800     NO
 RMS     Displacement     0.212132     0.001200     NO
 Predicted change in Energy=-8.032406D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.420623
    2          1             0        0.000000    0.000000    0.420623
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.420623
    2          1             0        0.000000    0.000000   -0.420623
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1417.1480702   1417.1480702
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.6290392226 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=      1.590453 Diff=-4.18D+00 RMSDP= 1.00D+00.
 It=  2 PL= 5.55D-16 DiagD=T ESCF=      1.590453 Diff= 1.48D-14 RMSDP= 3.64D-16.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=      1.590453 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=      1.590453 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=    0.005844920959 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.081054966
    2          1           0.000000000    0.000000000   -0.081054966
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.081054966 RMS     0.046797106

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.081054966 RMS     0.081054966
 Search for a local minimum.
 Step number   2 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
   2   1 -0.6092148E-02  0.6092148E-02   1.000000
 Update second derivatives using information from points  1  2
 Trust test= 3.76D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
 RFO step:  Lambda= 2.20180035D-02.
 Cut down GDIIS permanently because of the redundancy. E 1
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.638
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.22426407
 Iteration  2 RMS(Cart)=  0.14142136 RMS(Int)=  0.02426407
 Iteration  3 RMS(Cart)=  0.01715729 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.58973  -0.08105   0.00000  -0.42426  -0.42426   1.16546
         Item               Value     Threshold  Converged?
 Maximum Force            0.081055     0.000450     NO
 RMS     Force            0.081055     0.000300     NO
 Maximum Displacement     0.212132     0.001800     NO
 RMS     Displacement     0.300000     0.001200     NO
 Predicted change in Energy=-9.972664D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.308368
    2          1             0        0.000000    0.000000    0.308368
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.308368
    2          1             0        0.000000    0.000000   -0.308368
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2636.7175013   2636.7175013
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.8580288922 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=     -1.573366 Diff=-4.49D+00 RMSDP= 1.00D+00.
 It=  2 PL= 0.00D+00 DiagD=T ESCF=     -1.573366 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=     -1.573366 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=     -1.573366 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=   -0.005782125393 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000   -0.045466871
    2          1           0.000000000    0.000000000    0.045466871
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.045466871 RMS     0.026250310

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.045466871 RMS     0.045466871
 Search for a local minimum.
 Step number   3 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
   2   1  0.3373334E-01  0.3373334E-01   1.000000
 Update second derivatives using information from points  2  3
 Trust test= 1.17D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01
 RFO step:  Lambda= 2.81669038D-03.
 Cut down GDIIS permanently because of the redundancy. E 1
 Iteration  1 RMS(Cart)=  0.10730122 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.16546   0.04547   0.00000   0.15175   0.15175   1.31721
         Item               Value     Threshold  Converged?
 Maximum Force            0.045467     0.000450     NO
 RMS     Force            0.045467     0.000300     NO
 Maximum Displacement     0.075873     0.001800     NO
 RMS     Displacement     0.107301     0.001200     NO
 Predicted change in Energy=-3.433512D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.348518
    2          1             0        0.000000    0.000000    0.348518
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.348518
    2          1             0        0.000000    0.000000   -0.348518
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2064.1942073   2064.1942073
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7591811015 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=     -2.176624 Diff=-4.55D+00 RMSDP= 1.00D+00.
 It=  2 PL= 0.00D+00 DiagD=T ESCF=     -2.176624 Diff= 9.86D-15 RMSDP= 0.00D+00.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=     -2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=     -2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=   -0.007999100713 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.013358095
    2          1           0.000000000    0.000000000   -0.013358095
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013358095 RMS     0.007712300

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.013358095 RMS     0.013358095
 Search for a local minimum.
 Step number   4 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
   2   1  0.2059479E-02  0.2059479E-02   1.000000
 Update second derivatives using information from points  3  4
 Trust test= 6.46D-01 RLast= 1.52D-01 DXMaxT set to 6.00D-01
 RFO step:  Lambda= 1.87873778D-04.
 DIIS coeff's:nan          nan
 Cosine:  1.000 >  0.866
 Length:nan
 GDIIS step was calculated using  2 of the last  2 vectors.
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=nan
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.31721  -0.01336nan       nan          0.00000   1.31721
         Item               Value     Threshold  Converged?
 Maximum Force            0.013358     0.000450     NO
 RMS     Force            0.013358     0.000300     NO
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy= 0.000000D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.348518
    2          1             0        0.000000    0.000000    0.348518
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.348518
    2          1             0        0.000000    0.000000   -0.348518
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2064.1942073   2064.1942073
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7591811015 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=     -2.176624 Diff=-4.55D+00 RMSDP= 1.00D+00.
 It=  2 PL= 0.00D+00 DiagD=T ESCF=     -2.176624 Diff= 9.86D-15 RMSDP= 0.00D+00.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=     -2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=     -2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=   -0.007999100713 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.013358095
    2          1           0.000000000    0.000000000   -0.013358095
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013358095 RMS     0.007712300

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.013358095 RMS     0.013358095
 Search for a local minimum.
 Step number   5 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
 Update second derivatives using information from points  5
 Trust test= 0.00D+00 RLast= 0.00D+00 DXMaxT set to 6.00D-01
 RFO step:  Lambda= 1.87873778D-04.
 DIIS coeff's:      1.00000      0.00000
 Cosine:  1.000 >  0.866
 Length:  1.000
 GDIIS step was calculated using  2 of the last  2 vectors.
 Iteration  1 RMS(Cart)=  0.02436028 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.31721  -0.01336   0.00000  -0.03445  -0.03445   1.28276
         Item               Value     Threshold  Converged?
 Maximum Force            0.013358     0.000450     NO
 RMS     Force            0.013358     0.000300     NO
 Maximum Displacement     0.017225     0.001800     NO
 RMS     Displacement     0.024360     0.001200     NO
 Predicted change in Energy=-2.300417D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.339403
    2          1             0        0.000000    0.000000    0.339403
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.339403
    2          1             0        0.000000    0.000000   -0.339403
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2176.5579247   2176.5579247
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7795701937 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=     -2.246913 Diff=-4.56D+00 RMSDP= 1.00D+00.
 It=  2 PL= 6.66D-16 DiagD=T ESCF=     -2.246913 Diff= 2.46D-14 RMSDP= 3.81D-16.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=     -2.246913 Diff=-9.86D-15 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=     -2.246913 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=   -0.008257413393 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.001499332
    2          1           0.000000000    0.000000000   -0.001499332
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001499332 RMS     0.000865640

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.001499332 RMS     0.001499332
 Search for a local minimum.
 Step number   6 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
   2   1 -0.5154145E-04  0.5154145E-04   1.000000
 Update second derivatives using information from points  5  6
 Trust test= 1.12D+00 RLast= 3.45D-02 DXMaxT set to 6.00D-01
 RFO step:  Lambda= 2.66609839D-06.
 Cut down GDIIS permanently because of the redundancy. E 1
 Iteration  1 RMS(Cart)=  0.00307992 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.28276  -0.00150   0.00000  -0.00436  -0.00436   1.27840
         Item               Value     Threshold  Converged?
 Maximum Force            0.001499     0.000450     NO
 RMS     Force            0.001499     0.000300     NO
 Maximum Displacement     0.002178     0.001800     NO
 RMS     Displacement     0.003080     0.001200     NO
 Predicted change in Energy=-3.265278D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.338251
    2          1             0        0.000000    0.000000    0.338251
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.338251
    2          1             0        0.000000    0.000000   -0.338251
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2191.4147441   2191.4147441
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7822262766 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=     -2.247767 Diff=-4.56D+00 RMSDP= 1.00D+00.
 It=  2 PL= 4.44D-16 DiagD=T ESCF=     -2.247767 Diff= 1.48D-14 RMSDP= 2.72D-16.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=     -2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=     -2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
 Energy=   -0.008260553472 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000   -0.000059763
    2          1           0.000000000    0.000000000    0.000059763
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000059763 RMS     0.000034504

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.000059763 RMS     0.000059763
 Search for a local minimum.
 Step number   7 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
   2   1  0.2603330E-06  0.2603330E-06   1.000000
 Update second derivatives using information from points  6  7
 Trust test= 9.62D-01 RLast= 4.36D-03 DXMaxT set to 6.00D-01
 RFO step:  Lambda= 4.07353849D-09.
 Cut down GDIIS permanently because of the redundancy. E 1
 Iteration  1 RMS(Cart)=  0.00011806 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.27840   0.00006   0.00000   0.00017   0.00017   1.27857
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000060     0.000300     YES
 Maximum Displacement     0.000083     0.001800     YES
 RMS     Displacement     0.000118     0.001200     YES
 Predicted change in Energy=-4.989045D-09
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.6765         -DE/DX =    0.0001           !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.338251
    2          1             0        0.000000    0.000000    0.338251
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.338251
    2          1             0        0.000000    0.000000   -0.338251
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2191.4147441   2191.4147441
 Isotopes: H-1,H-1

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
  The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.54819
 Alpha virt. eigenvalues --    0.18272
          Condensed to atoms (all electrons):
              1          2
  1  H    0.581424   0.418576
  2  H    0.418576   0.581424
 Total atomic charges:
              1
  1  H    0.000000
  2  H    0.000000
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  H    0.000000
 Sum of Mulliken charges=   0.00000
 Final structure in terms of initial Z-matrix:
 H
 H,1,B1
      Variables:
 B1=0.6765015
 1\1\GINC-TEA\FOpt\RAM1\ZDO\H2\AXEL\28-Apr-2000\0\\#AM1 FOPT FREQ\\H2 o
 ptimization and frequency analysis\\0,1\H,0.,0.,-0.3382507497\H,0.,0.,
 0.3382507497\\Version=SGI-G98RevA.6\State=1-SGG\HF=-0.0082606\RMSD=0.0
 00e+00\RMSF=3.450e-05\Dipole=0.,0.,0.\PG=D*H [C*(H1.H1)]\\@
 

 Democracy is the recurrent suspicion that more than half of the people
 are right more than half of the time.
 -- E. B. White
 Job cpu time:  0 days  0 hours  0 minutes  8.6 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------
 #N Geom=AllCheck Guess=TCheck RAM1/ZDO Freq
 -------------------------------------------
 1/10=4,29=7,30=1,38=1/1,3;
 2/14=103/2;
 3/5=2,11=1,12=1,25=1,30=1/1;
 4/5=101,7=1,11=1,20=5,22=2,24=1,35=1/1,2;
 6/7=2,8=2,9=2,10=2/1;
 7/8=1,25=1/16;
 1/10=4,30=1/3;
 99//99;
 --------------------------------------
 H2 optimization and frequency analysis
 --------------------------------------
 Redundant internal coordinates taken from checkpointfile:
 h2.chk
 Charge =  0 Multiplicity = 1
 H,0,0.,0.,-0.3382507497
 H,0,0.,0.,0.3382507497
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.6765         calculate D2E/DX2 analyticall!
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.338251
    2          1             0        0.000000    0.000000    0.338251
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 Deg. of freedom    1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.338251
    2          1             0        0.000000    0.000000   -0.338251
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2191.4147441   2191.4147441
 Isotopes: H-1,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U 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.
     2 basis functions        6 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7822262766 Hartrees.
 Initial guess read from the checkpoint file:
 h2.chk
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 RHF-AM1 calculation of energy, first and second derivatives.
 MO and density RWFs will be updated.
 Numerical evaluation of force-constants.
 Step-Size= 0.018897 bohr.
 Closed-shell calculation:       1 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 5.00D-01 DiagD=T ESCF=    141.641148 Diff= 9.83D+00 RMSDP= 1.00D+00.
 It=  2 PL= 4.44D-16 DiagD=T ESCF=     -2.247767 Diff=-1.44D+01 RMSDP= 2.72D-16.
 It=  3 PL= 0.00D+00 DiagD=F ESCF=     -2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
 It=  4 PL= 0.00D+00 DiagD=F ESCF=     -2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
 SE2nd ... symmetry will be used.
 SE2nd: IAtom=  1 IXYZ=1 IS=1.
 Skip step-back as it is equivalent to step-up.
 SE2nd: IAtom=  1 IXYZ=2 IS=1.
 Skip step-back as it is equivalent to step-up.
 SE2nd: IAtom=  1 IXYZ=3 IS=1.
 SE2nd: IAtom=  1 IXYZ=3 IS=2.
 Maximum difference in off-diagonal FC elements:
 I=  6 J=  1 Difference=    4.4034682906D-17
 Max difference between analytic and numerical forces:
 I=  3 Difference=    4.2828980424D-05
 Energy=   -0.008260553472 NIter=   5.
 Dipole moment=  0.000000  0.000000  0.000000

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
  The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.54819
 Alpha virt. eigenvalues --    0.18272
          Condensed to atoms (all electrons):
              1          2
  1  H    0.581424   0.418576
  2  H    0.418576   0.581424
 Total atomic charges:
              1
  1  H    0.000000
  2  H    0.000000
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  H    0.000000
 Sum of Mulliken charges=   0.00000
 Full mass-weighted force constant matrix:
 Low frequencies ---  -19.8033  -19.8033   -0.0002   -0.0001    0.0000 4342.2437
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1
                    SGG
 Frequencies --  4342.2437
 Red. masses --     1.0078
 Frc consts  --    11.1960
 IR Inten    --     0.0000
 Raman Activ --     0.0000
 Depolar     --     0.0000
 Atom AN      X      Y      Z
   1   1     0.00   0.00   0.71
   2   1     0.00   0.00  -0.71

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  1 and mass   1.00783
 Molecular mass:     2.01565 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000   0.82355   0.82355
           X            0.00000   0.74018   0.67240
           Y            0.00000  -0.67240   0.74018
           Z            1.00000   0.00000   0.00000
 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  2.
 ROTATIONAL TEMPERATURE (KELVIN)    105.17072
 ROTATIONAL CONSTANT (GHZ)         2191.414744
 Zero-point vibrational energy      25972.4 (Joules/Mol)
                                    6.20755 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   6247.48
          (KELVIN)
 
 Zero-point correction=                           0.009892 (Hartree/Particle)
 Thermal correction to Energy=                    0.012253
 Thermal correction to Enthalpy=                  0.013197
 Thermal correction to Gibbs Free Energy=        -0.001418
 Sum of electronic and zero-point Energies=              0.001632
 Sum of electronic and thermal Energies=                 0.003992
 Sum of electronic and thermal Enthalpies=               0.004936
 Sum of electronic and thermal Free Energies=           -0.009679
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                    7.689              4.968             30.761
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            0.889              2.981             28.080
 ROTATIONAL               0.592              1.987              2.680
 VIBRATIONAL              6.208              0.000              0.000
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.449215D+01          0.652454          1.502331
 TOTAL V=0       0.159438D+06          5.202593         11.979413
 VIB (BOT)       0.281748D-04         -4.550139        -10.477082
 VIB (V=0)       0.100000D+01          0.000000          0.000000
 ELECTRONIC      0.100000D+01          0.000000          0.000000
 TRANSLATIONAL   0.112482D+06          5.051083         11.630549
 ROTATIONAL      0.141746D+01          0.151510          0.348865
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000   -0.000059763
    2          1           0.000000000    0.000000000    0.000059763
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000059763 RMS     0.000034504

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000059763 RMS     0.000059763
 Search for a local minimum.
 Step number   1 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1
           R1           0.35956
     Eigenvalues ---    0.35956
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00011753 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.27840   0.00006   0.00000   0.00017   0.00017   1.27857
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000060     0.000300     YES
 Maximum Displacement     0.000083     0.001800     YES
 RMS     Displacement     0.000118     0.001200     YES
 Predicted change in Energy=-4.966621D-09
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.6765         -DE/DX =    0.0001           !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-TEA\Freq\RAM1\ZDO\H2\AXEL\28-Apr-2000\0\\#N GEOM=ALLCHECK GUE
 SS=TCHECK RAM1/ZDO FREQ\\H2 optimization and frequency analysis\\0,1\H
 ,0.,0.,-0.3382507497\H,0.,0.,0.3382507497\\Version=SGI-G98RevA.6\State
 =1-SGG\HF=-0.0082606\RMSD=0.000e+00\RMSF=3.450e-05\Dipole=0.,0.,0.\Dip
 oleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\PG=D*H
 [C*(H1.H1)]\NImag=0\\-0.00000748,0.,-0.00000748,0.,0.,0.35956299,0.000
 00748,0.,0.,-0.00000748,0.,0.00000748,0.,0.,-0.00000748,0.,0.,-0.35956
 299,0.,0.,0.35956299\\0.,0.,0.00005976,0.,0.,-0.00005976\\\@
 

 REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY:
 THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS.
                                   -- G. B. SHAW (1903)
 Job cpu time:  0 days  0 hours  0 minutes  2.2 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.