Entering Gaussian System, Link 0=/sw/g98/g98
 Input=h2o_am1.com
 Output=h2o_am1.log
 Initial command:
 /sw/g98/l1.exe /scr/axel/Gau-484418.inp -scrdir=/scr/axel/
 Entering Link 1 = /sw/g98/l1.exe PID=    496054.
 
 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=h2o.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;
 ---------------------------------------
 H2O optimization and frequency analysis
 ---------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 O                    1    B1
 H                    2    B1       1    A1
       Variables:
  B1                    1.4
  A1                  104.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4            estimate D2E/DX2             !
 ! R2    R(2,3)                  1.4            estimate D2E/DX2             !
 ! A1    A(1,2,3)              104.             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          8             0        0.000000    0.000000    1.400000
    3          1             0        1.358414    0.000000    1.738691
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    1.400000   0.000000
     3  H    2.206430   1.400000   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.103215   -0.689541
    2          8             0        0.000000    0.000000    0.172385
    3          1             0        0.000000   -1.103215   -0.689541
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    380.0209066    206.0068945    133.5891005
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         4.7756391229 Hartrees.
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (B2) (A1)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.25D+00 DiagD=T ESCF=    374.075103 Diff= 3.31D+01 RMSDP= 6.67D-01.
 It=  2 PL= 3.69D-01 DiagD=T ESCF=     51.497479 Diff=-3.23D+01 RMSDP= 1.40D-01.
 It=  3 PL= 7.42D-02 DiagD=T ESCF=     21.311387 Diff=-3.02D+00 RMSDP= 2.95D-02.
 It=  4 PL= 8.59D-03 DiagD=F ESCF=     20.185137 Diff=-1.13D-01 RMSDP= 2.15D-03.
 It=  5 PL= 2.77D-03 DiagD=F ESCF=     20.402198 Diff= 2.17D-02 RMSDP= 7.78D-04.
 It=  6 PL= 1.21D-03 DiagD=F ESCF=     20.400928 Diff=-1.27D-04 RMSDP= 7.65D-04.
 It=  7 PL= 2.68D-04 DiagD=F ESCF=     20.400077 Diff=-8.51D-05 RMSDP= 7.00D-05.
 4-point extrapolation.
 It=  8 PL= 1.02D-04 DiagD=F ESCF=     20.400441 Diff= 3.64D-05 RMSDP= 3.09D-05.
 It=  9 PL= 6.83D-05 DiagD=F ESCF=     20.400451 Diff= 1.01D-06 RMSDP= 5.88D-05.
 It= 10 PL= 4.24D-05 DiagD=F ESCF=     20.400434 Diff=-1.64D-06 RMSDP= 1.29D-05.
 It= 11 PL= 2.49D-05 DiagD=F ESCF=     20.400438 Diff= 3.72D-07 RMSDP= 7.64D-06.
 Energy=    0.074971687383 NIter=  12.
 Dipole moment=  0.000000  0.000000 -0.868505

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
  The electronic state is 1-A1.
 Alpha  occ. eigenvalues --   -1.16498  -0.51233  -0.47184  -0.42597
 Alpha virt. eigenvalues --    0.04523   0.08814
          Condensed to atoms (all electrons):
              1          2          3
  1  H    0.633051   0.147355  -0.004682
  2  O    0.147355   6.153841   0.147355
  3  H   -0.004682   0.147355   0.633051
 Total atomic charges:
              1
  1  H    0.224276
  2  O   -0.448552
  3  H    0.224276
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  O    0.000000
  3  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           0.007650373    0.000000000    0.139331287
    2          8           0.125691387    0.000000000   -0.098200873
    3          1          -0.133341760    0.000000000   -0.041130414
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.139331287 RMS     0.084580802

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.139331288 RMS     0.114362102
 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= 6.72388893D-02.
 Linear search not attempted -- option 19 set.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.411
 Iteration  1 RMS(Cart)=  0.13084988 RMS(Int)=  0.08192451
 Iteration  2 RMS(Cart)=  0.07222308 RMS(Int)=  0.00006050
 Iteration  3 RMS(Cart)=  0.00007551 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
                                 (Linear)    (Quad)   (Total)
    R1        2.64562  -0.13933   0.00000  -0.30000  -0.30000   2.34562
    R2        2.64562  -0.13933   0.00000  -0.30000  -0.30000   2.34562
    A1        1.81514  -0.02024   0.00000   0.02999   0.02999   1.84513
         Item               Value     Threshold  Converged?
 Maximum Force            0.139331     0.000450     NO
 RMS     Force            0.114362     0.000300     NO
 Maximum Displacement     0.213015     0.001800     NO
 RMS     Displacement     0.202106     0.001200     NO
 Predicted change in Energy=-1.300583D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.095356    0.000000   -1.181146
    2          8             0       -0.076746    0.000000    0.059961
    3          1             0        1.122993    0.000000    0.378269
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    1.241247   0.000000
     3  H    1.978927   1.241247   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.989463   -0.562078
    2          8             0        0.000000    0.000000    0.187359
    3          1             0        0.000000   -0.989463   -0.562078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    502.6633331    256.0959173    169.6585937
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         5.3833322429 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 1.00D+00 DiagD=T ESCF=      7.179556 Diff=-3.62D+00 RMSDP= 6.67D-01.
 It=  2 PL= 1.26D-02 DiagD=T ESCF=     -1.497053 Diff=-8.68D-01 RMSDP= 9.50D-03.
 It=  3 PL= 2.80D-03 DiagD=F ESCF=     -1.836105 Diff=-3.39D-02 RMSDP= 2.52D-03.
 It=  4 PL= 1.15D-03 DiagD=F ESCF=     -1.854905 Diff=-1.88D-03 RMSDP= 3.19D-04.
 It=  5 PL= 5.53D-04 DiagD=F ESCF=     -1.851128 Diff= 3.78D-04 RMSDP= 1.59D-04.
 3-point extrapolation.
 It=  6 PL= 2.71D-04 DiagD=F ESCF=     -1.851185 Diff=-5.69D-06 RMSDP= 1.57D-04.
 It=  7 PL= 4.29D-02 DiagD=F ESCF=     -2.349902 Diff=-4.99D-02 RMSDP= 1.26D-02.
 It=  8 PL= 2.12D-02 DiagD=F ESCF=     -1.728823 Diff= 6.21D-02 RMSDP= 6.33D-03.
 It=  9 PL= 1.08D-02 DiagD=F ESCF=     -1.820099 Diff=-9.13D-03 RMSDP= 6.45D-03.
 It= 10 PL= 1.73D-05 DiagD=F ESCF=     -1.883119 Diff=-6.30D-03 RMSDP= 3.76D-05.
 It= 11 PL= 2.95D-05 DiagD=F ESCF=     -1.851203 Diff= 3.19D-03 RMSDP= 9.35D-06.
 It= 12 PL= 1.22D-05 DiagD=F ESCF=     -1.851204 Diff=-2.47D-08 RMSDP= 5.66D-06.
 Energy=   -0.006803180775 NIter=  13.
 Dipole moment=  0.000000  0.000000 -0.804954
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.012308167    0.000000000    0.130663113
    2          8           0.111496078    0.000000000   -0.087110284
    3          1          -0.123804245    0.000000000   -0.043552829
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.130663113 RMS     0.077794785

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.130832963 RMS     0.107739889
 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 -0.2079176E-01  0.2082315E-01  0.9984925
 Update second derivatives using information from points  1  2
 Trust test= 6.29D+00 RLast= 4.25D-01 DXMaxT set to 4.24D-01
 RFO step:  Lambda= 1.09091246D-01.
 DIIS coeff's:     14.68480    -13.68480
 Cosine:  0.994 >  0.866
 Length:  3.228
 GDIIS step was calculated using  2 of the last  2 vectors.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.102
 Iteration  1 RMS(Cart)=  0.13599014 RMS(Int)=  0.18320521
 Iteration  2 RMS(Cart)=  0.14325053 RMS(Int)=  0.01990413
 Iteration  3 RMS(Cart)=  0.01733309 RMS(Int)=  0.00000131
 Iteration  4 RMS(Cart)=  0.00000135 RMS(Int)=  0.00000000
 Iteration  5 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        2.34562  -0.13083  -0.41974  -0.00452  -0.42426   1.92135
    R2        2.34562  -0.13083  -0.41974  -0.00452  -0.42426   1.92135
    A1        1.84513  -0.02427   0.04196  -0.02325   0.01871   1.86384
         Item               Value     Threshold  Converged?
 Maximum Force            0.130833     0.000450     NO
 RMS     Force            0.107740     0.000300     NO
 Maximum Displacement     0.313529     0.001800     NO
 RMS     Displacement     0.296198     0.001200     NO
 Predicted change in Energy=-5.129694D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.097185    0.000000   -0.959845
    2          8             0       -0.072432    0.000000    0.056590
    3          1             0        0.907822    0.000000    0.326506
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    1.016736   0.000000
     3  H    1.632402   1.016736   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.816201   -0.454705
    2          8             0        0.000000    0.000000    0.151568
    3          1             0        0.000000   -0.816201   -0.454705
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    768.0862809    376.3637953    252.5928162
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         6.5697719144 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 1.00D+00 DiagD=T ESCF=     -2.951530 Diff=-4.63D+00 RMSDP= 6.67D-01.
 It=  2 PL= 2.61D-02 DiagD=T ESCF=    -23.338334 Diff=-2.04D+00 RMSDP= 1.43D-02.
 It=  3 PL= 6.38D-03 DiagD=F ESCF=    -24.182643 Diff=-8.44D-02 RMSDP= 4.82D-03.
 It=  4 PL= 2.25D-03 DiagD=F ESCF=    -24.249454 Diff=-6.68D-03 RMSDP= 6.59D-04.
 It=  5 PL= 1.03D-03 DiagD=F ESCF=    -24.231424 Diff= 1.80D-03 RMSDP= 2.80D-04.
 It=  6 PL= 4.73D-04 DiagD=F ESCF=    -24.231628 Diff=-2.03D-05 RMSDP= 2.34D-04.
 It=  7 PL= 1.31D-05 DiagD=F ESCF=    -24.231724 Diff=-9.60D-06 RMSDP= 6.61D-06.
 It=  8 PL= 5.90D-06 DiagD=F ESCF=    -24.231681 Diff= 4.29D-06 RMSDP= 2.22D-06.
 It=  9 PL= 2.94D-06 DiagD=F ESCF=    -24.231681 Diff=-1.56D-09 RMSDP= 1.57D-06.
 Energy=   -0.089051519036 NIter=  10.
 Dipole moment=  0.000000  0.000000 -0.739374
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.009923959    0.000000000    0.044404779
    2          8           0.030760986    0.000000000   -0.024033116
    3          1          -0.040684944    0.000000000   -0.020371663
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.044404779 RMS     0.025087331

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.044633224 RMS     0.037739138
 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  0.6274718E-01  0.6319153E-01  0.9929682
 Update second derivatives using information from points  2  3
 Trust test= 1.60D+01 RLast= 6.00D-01 DXMaxT set to 6.00D-01
 RFO step:  Lambda= 6.60137498D-03.
 Cut down GDIIS permanently because of the redundancy. E 1
 DIIS coeff's:      1.49870     -0.49870
 Cosine:  1.000 >  0.866
 Length:  1.024
 GDIIS step was calculated using  2 of the last  3 vectors.
 Iteration  1 RMS(Cart)=  0.16632063 RMS(Int)=  0.01357988
 Iteration  2 RMS(Cart)=  0.00962438 RMS(Int)=  0.00004327
 Iteration  3 RMS(Cart)=  0.00004540 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        1.92135  -0.04463  -0.21158  -0.00252  -0.21411   1.70725
    R2        1.92135  -0.04463  -0.21158  -0.00252  -0.21411   1.70725
    A1        1.86384  -0.01698   0.00933  -0.07892  -0.06959   1.79425
         Item               Value     Threshold  Converged?
 Maximum Force            0.044633     0.000450     NO
 RMS     Force            0.037739     0.000300     NO
 Maximum Displacement     0.180544     0.001800     NO
 RMS     Displacement     0.174126     0.001200     NO
 Predicted change in Energy=-1.009085D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.087592    0.000000   -0.827580
    2          8             0       -0.097028    0.000000    0.075806
    3          1             0        0.781807    0.000000    0.285200
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    0.903436   0.000000
     3  H    1.412138   0.903436   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.706069   -0.422712
    2          8             0        0.000000    0.000000    0.140904
    3          1             0        0.000000   -0.706069   -0.422712
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    888.7532576    502.9304643    321.1800795
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         7.4035991999 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 1.00D+00 DiagD=T ESCF=      8.661735 Diff=-3.47D+00 RMSDP= 6.67D-01.
 It=  2 PL= 3.35D-02 DiagD=T ESCF=    -22.708086 Diff=-3.14D+00 RMSDP= 1.66D-02.
 It=  3 PL= 7.48D-03 DiagD=F ESCF=    -23.946192 Diff=-1.24D-01 RMSDP= 4.32D-03.
 It=  4 PL= 8.14D-04 DiagD=F ESCF=    -24.014749 Diff=-6.86D-03 RMSDP= 2.71D-04.
 It=  5 PL= 3.95D-04 DiagD=F ESCF=    -23.999778 Diff= 1.50D-03 RMSDP= 1.18D-04.
 It=  6 PL= 1.84D-04 DiagD=F ESCF=    -23.999817 Diff=-3.94D-06 RMSDP= 9.52D-05.
 It=  7 PL= 8.72D-06 DiagD=F ESCF=    -23.999835 Diff=-1.74D-06 RMSDP= 3.05D-06.
 It=  8 PL= 3.27D-06 DiagD=F ESCF=    -23.999827 Diff= 7.66D-07 RMSDP= 1.14D-06.
 Energy=   -0.088199455752 NIter=   9.
 Dipole moment=  0.000000  0.000000 -0.719919
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1          -0.004857485    0.000000000   -0.059091249
    2          8          -0.051303370    0.000000000    0.040082585
    3          1           0.056160855    0.000000000    0.019008664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.059091249 RMS     0.035385796

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.059037293 RMS     0.048504825
 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  0.2604359E-01  0.2619665E-01  0.9941574
 Update second derivatives using information from points  3  4
 Trust test=-8.44D-02 RLast= 3.11D-01 DXMaxT set to 3.00D-01
 RFO step:  Lambda= 4.87628915D-03.
 Cut down GDIIS permanently because of the redundancy. E 1
 DIIS coeff's:      0.44252      0.55748
 Cosine:  1.000 >  0.866
 Length:  1.007
 GDIIS step was calculated using  2 of the last  3 vectors.
 Iteration  1 RMS(Cart)=  0.08886207 RMS(Int)=  0.00020009
 Iteration  2 RMS(Cart)=  0.00019748 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.70725   0.05904   0.11936   0.00516   0.12452   1.83176
    R2        1.70725   0.05904   0.11936   0.00516   0.12452   1.83176
    A1        1.79425   0.00935   0.03879  -0.03370   0.00510   1.79935
         Item               Value     Threshold  Converged?
 Maximum Force            0.059037     0.000450     NO
 RMS     Force            0.048505     0.000300     NO
 Maximum Displacement     0.094167     0.001800     NO
 RMS     Displacement     0.088961     0.001200     NO
 Predicted change in Energy=-7.378550D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.123960    0.000000   -0.866468
    2          8             0       -0.131613    0.000000    0.102828
    3          1             0        0.810742    0.000000    0.329895
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    0.969326   0.000000
     3  H    1.518207   0.969326   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.759104   -0.452092
    2          8             0        0.000000    0.000000    0.150697
    3          1             0        0.000000   -0.759104   -0.452092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    776.9911164    435.1109131    278.9181982
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         6.8996262292 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 1.00D+00 DiagD=T ESCF=      3.233887 Diff=-4.01D+00 RMSDP= 6.67D-01.
 It=  2 PL= 2.71D-02 DiagD=T ESCF=    -24.465413 Diff=-2.77D+00 RMSDP= 1.66D-02.
 It=  3 PL= 7.11D-03 DiagD=F ESCF=    -25.611323 Diff=-1.15D-01 RMSDP= 4.86D-03.
 It=  4 PL= 1.30D-03 DiagD=F ESCF=    -25.684174 Diff=-7.29D-03 RMSDP= 4.73D-04.
 It=  5 PL= 6.33D-04 DiagD=F ESCF=    -25.665730 Diff= 1.84D-03 RMSDP= 1.92D-04.
 It=  6 PL= 3.04D-04 DiagD=F ESCF=    -25.665832 Diff=-1.03D-05 RMSDP= 1.62D-04.
 It=  7 PL= 1.13D-05 DiagD=F ESCF=    -25.665880 Diff=-4.77D-06 RMSDP= 5.46D-06.
 It=  8 PL= 1.99D-06 DiagD=F ESCF=    -25.665858 Diff= 2.25D-06 RMSDP= 1.05D-06.
 It=  9 PL= 7.77D-07 DiagD=F ESCF=    -25.665858 Diff=-4.55D-10 RMSDP= 4.19D-07.
 Energy=   -0.094322124766 NIter=  10.
 Dipole moment=  0.000000  0.000000 -0.734604
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1          -0.000460824    0.000000000    0.006783805
    2          8           0.007154603    0.000000000   -0.005589789
    3          1          -0.006693780    0.000000000   -0.001194015
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007154603 RMS     0.004408310

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.006787232 RMS     0.005558462
 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.
   2   1  0.1679056E-02  0.1691239E-02  0.9927967
 Update second derivatives using information from points  4  5
 Trust test= 8.30D-01 RLast= 1.76D-01 DXMaxT set to 4.24D-01
 RFO step:  Lambda= 6.31636384D-05.
 Cut down GDIIS permanently because of the redundancy. E 1
 DIIS coeff's:      0.89375      0.10625
 Cosine:  1.000 >  0.866
 Length:  1.000
 GDIIS step was calculated using  2 of the last  3 vectors.
 Iteration  1 RMS(Cart)=  0.00828038 RMS(Int)=  0.00004410
 Iteration  2 RMS(Cart)=  0.00004954 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
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.83176  -0.00679  -0.01323  -0.00021  -0.01343   1.81833
    R2        1.83176  -0.00679  -0.01323  -0.00021  -0.01343   1.81833
    A1        1.79935   0.00075  -0.00054   0.01010   0.00956   1.80891
         Item               Value     Threshold  Converged?
 Maximum Force            0.006787     0.000450     NO
 RMS     Force            0.005558     0.000300     NO
 Maximum Displacement     0.007972     0.001800     NO
 RMS     Displacement     0.008290     0.001200     NO
 Predicted change in Energy=-9.475083D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.111534    0.000000   -0.872729
    2          8             0       -0.114533    0.000000    0.089483
    3          1             0        0.819823    0.000000    0.319354
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    0.962217   0.000000
     3  H    1.512775   0.962217   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.756388   -0.446070
    2          8             0        0.000000    0.000000    0.148690
    3          1             0        0.000000   -0.756388   -0.446070
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    798.1128313    438.2413270    282.9011606
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         6.9492810827 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 1.00D+00 DiagD=T ESCF=      1.880668 Diff=-4.15D+00 RMSDP= 6.67D-01.
 It=  2 PL= 2.82D-02 DiagD=T ESCF=    -24.599703 Diff=-2.65D+00 RMSDP= 1.56D-02.
 It=  3 PL= 5.86D-03 DiagD=F ESCF=    -25.650808 Diff=-1.05D-01 RMSDP= 3.98D-03.
 It=  4 PL= 2.41D-04 DiagD=F ESCF=    -25.706438 Diff=-5.56D-03 RMSDP= 1.02D-04.
 It=  5 PL= 1.09D-04 DiagD=F ESCF=    -25.694331 Diff= 1.21D-03 RMSDP= 3.55D-05.
 It=  6 PL= 5.33D-05 DiagD=F ESCF=    -25.694335 Diff=-3.73D-07 RMSDP= 2.88D-05.
 It=  7 PL= 2.87D-06 DiagD=F ESCF=    -25.694336 Diff=-1.53D-07 RMSDP= 1.41D-06.
 Energy=   -0.094426781458 NIter=   8.
 Dipole moment=  0.000000  0.000000 -0.732004
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000278093    0.000000000    0.000886961
    2          8           0.000515244    0.000000000   -0.000402553
    3          1          -0.000793338    0.000000000   -0.000484408
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000886961 RMS     0.000489399

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.000886090 RMS     0.000781263
 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 -0.1892584E-04  0.2879138E-04  0.6573439
 Update second derivatives using information from points  5  6
 Trust test= 1.10D+00 RLast= 2.13D-02 DXMaxT set to 4.24D-01
 RFO step:  Lambda= 1.64343009D-06.
 Cut down GDIIS permanently because of the redundancy. E 1
 DIIS coeff's:      1.05104     -0.05104
 Cosine:  1.000 >  0.866
 Length:  1.000
 GDIIS step was calculated using  2 of the last  3 vectors.
 Iteration  1 RMS(Cart)=  0.00264110 RMS(Int)=  0.00000245
 Iteration  2 RMS(Cart)=  0.00000161 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
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.81833  -0.00089  -0.00069  -0.00124  -0.00192   1.81640
    R2        1.81833  -0.00089  -0.00069  -0.00124  -0.00192   1.81640
    A1        1.80891  -0.00051   0.00049  -0.00347  -0.00299   1.80592
         Item               Value     Threshold  Converged?
 Maximum Force            0.000886     0.000450     NO
 RMS     Force            0.000781     0.000300     NO
 Maximum Displacement     0.002706     0.001800     NO
 RMS     Displacement     0.002641     0.001200     NO
 Predicted change in Energy=-2.465130D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.113001    0.000000   -0.869442
    2          8             0       -0.117431    0.000000    0.091747
    3          1             0        0.816279    0.000000    0.319982
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    0.961200   0.000000
     3  H    1.509401   0.961200   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.754700   -0.446444
    2          8             0        0.000000    0.000000    0.148815
    3          1             0        0.000000   -0.754700   -0.446444
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    796.7756596    440.2029756    283.5481602
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         6.9570447737 Hartrees.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 RHF-AM1 calculation of energy and first derivatives.
 MO and density RWFs will be updated.
 Closed-shell calculation:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (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= 1.00D+00 DiagD=T ESCF=      2.139702 Diff=-4.12D+00 RMSDP= 6.67D-01.
 It=  2 PL= 2.81D-02 DiagD=T ESCF=    -24.584869 Diff=-2.67D+00 RMSDP= 1.58D-02.
 It=  3 PL= 5.76D-03 DiagD=F ESCF=    -25.650325 Diff=-1.07D-01 RMSDP= 4.06D-03.
 It=  4 PL= 4.29D-04 DiagD=F ESCF=    -25.707581 Diff=-5.73D-03 RMSDP= 1.58D-04.
 It=  5 PL= 2.00D-04 DiagD=F ESCF=    -25.694851 Diff= 1.27D-03 RMSDP= 6.07D-05.
 It=  6 PL= 9.58D-05 DiagD=F ESCF=    -25.694861 Diff=-1.04D-06 RMSDP= 5.10D-05.
 It=  7 PL= 3.99D-06 DiagD=F ESCF=    -25.694866 Diff=-4.71D-07 RMSDP= 1.90D-06.
 It=  8 PL= 7.14D-07 DiagD=F ESCF=    -25.694864 Diff= 2.22D-07 RMSDP= 3.54D-07.
 Energy=   -0.094428722139 NIter=   9.
 Dipole moment=  0.000000  0.000000 -0.732049
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1          -0.000124930    0.000000000   -0.000097895
    2          8           0.000060166    0.000000000   -0.000047006
    3          1           0.000064764    0.000000000    0.000144901
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000144901 RMS     0.000079030

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 Internal  Forces:  Max     0.000227740 RMS     0.000153631
 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  0.1054059E-05  0.1074376E-05  0.9810897
 Update second derivatives using information from points  6  7
 Trust test= 7.87D-01 RLast= 4.04D-03 DXMaxT set to 4.24D-01
 RFO step:  Lambda= 8.91864181D-08.
 Cut down GDIIS permanently because of the redundancy. E 1
 DIIS coeff's:      0.77374      0.22626
 Cosine:  1.000 >  0.500
 Length:  1.000
 GDIIS step was calculated using  2 of the last  3 vectors.
 Iteration  1 RMS(Cart)=  0.00065450 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.81640   0.00010   0.00043  -0.00030   0.00014   1.81654
    R2        1.81640   0.00010   0.00043  -0.00030   0.00014   1.81654
    A1        1.80592   0.00023   0.00068   0.00038   0.00106   1.80698
         Item               Value     Threshold  Converged?
 Maximum Force            0.000228     0.000450     YES
 RMS     Force            0.000154     0.000300     YES
 Maximum Displacement     0.000691     0.001800     YES
 RMS     Displacement     0.000654     0.001200     YES
 Predicted change in Energy=-1.337797D-07
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9612         -DE/DX =    0.0001           !
 ! R2    R(2,3)                  0.9612         -DE/DX =    0.0001           !
 ! A1    A(1,2,3)              103.4718         -DE/DX =    0.0002           !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0       -0.112837    0.000000   -0.869570
    2          8             0       -0.117268    0.000000    0.091619
    3          1             0        0.816443    0.000000    0.319854
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    0.961200   0.000000
     3  H    1.509401   0.961200   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.754700   -0.446444
    2          8             0        0.000000    0.000000    0.148815
    3          1             0        0.000000   -0.754700   -0.446444
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    796.7756596    440.2029756    283.5481602
 Isotopes: H-1,O-16,H-1

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
  The electronic state is 1-A1.
 Alpha  occ. eigenvalues --   -1.33868  -0.66876  -0.54964  -0.45808
 Alpha virt. eigenvalues --    0.16247   0.22746
          Condensed to atoms (all electrons):
              1          2          3
  1  H    0.595606   0.222808  -0.041000
  2  O    0.222808   5.999556   0.222808
  3  H   -0.041000   0.222808   0.595606
 Total atomic charges:
              1
  1  H    0.222586
  2  O   -0.445173
  3  H    0.222586
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  O    0.000000
  3  H    0.000000
 Sum of Mulliken charges=   0.00000
 Final structure in terms of initial Z-matrix:
 H
 O,1,B1
 H,2,B1,1,A1
      Variables:
 B1=0.96120006
 A1=103.4718324
 1\1\GINC-TEA\FOpt\RAM1\ZDO\H2O1\AXEL\28-Apr-2000\0\\#AM1 FOPT FREQ\\H2
 O optimization and frequency analysis\\0,1\H,-0.1128372763,0.,-0.86957
 03912\O,-0.1172675584,0.,0.0916194578\H,0.8164426265,0.,0.3198536443\\
 Version=SGI-G98RevA.6\State=1-A1\HF=-0.0944287\RMSD=0.000e+00\RMSF=7.9
 03e-05\Dipole=0.5768625,0.,-0.4506944\PG=C02V [C2(O1),SGV(H2)]\\@
 

 HICKORY, DICKORY, DOCK
 TWO MICE RAN UP THE CLOCK
 THE CLOCK STRUCK ONE...
 THE OTHER ESCAPED WITH MINOR INJURIES.
 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;
 ---------------------------------------
 H2O optimization and frequency analysis
 ---------------------------------------
 Redundant internal coordinates taken from checkpointfile:
 h2o.chk
 Charge =  0 Multiplicity = 1
 H,0,-0.1128372763,0.,-0.8695703912
 O,0,-0.1172675584,0.,0.0916194578
 H,0,0.8164426265,0.,0.3198536443
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9612         calculate D2E/DX2 analyticall!
 ! R2    R(2,3)                  0.9612         calculate D2E/DX2 analyticall!
 ! A1    A(1,2,3)              103.4718         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       -0.112837    0.000000   -0.869570
    2          8             0       -0.117268    0.000000    0.091619
    3          1             0        0.816443    0.000000    0.319854
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  H    0.000000
     2  O    0.961200   0.000000
     3  H    1.509401   0.961200   0.000000
                           Interatomic angles:
       H1-O2-H3=103.4718
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom    2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.754700   -0.446444
    2          8             0        0.000000    0.000000    0.148815
    3          1             0        0.000000   -0.754700   -0.446444
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    796.7756596    440.2029756    283.5481602
 Isotopes: H-1,O-16,H-1
 Standard basis: VSTO-3G (5D, 7F)
 There are     3 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     1 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.238.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     6 basis functions       18 primitive gaussians
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy         6.9570447737 Hartrees.
 Initial guess read from the checkpoint file:
 h2o.chk
 Initial guess orbital symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
 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:       4 occupied levels.
 NNHCO=    0.
 References:
  H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
  O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
 Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
 It=  1 PL= 1.25D+00 DiagD=T ESCF=    475.719502 Diff= 4.32D+01 RMSDP= 6.67D-01.
 It=  2 PL= 1.82D-01 DiagD=T ESCF=    -14.968620 Diff=-4.91D+01 RMSDP= 5.78D-02.
 It=  3 PL= 6.18D-02 DiagD=T ESCF=    -24.503776 Diff=-9.54D-01 RMSDP= 3.00D-02.
 It=  4 PL= 3.14D-03 DiagD=F ESCF=    -26.348782 Diff=-1.85D-01 RMSDP= 1.25D-03.
 It=  5 PL= 1.49D-03 DiagD=F ESCF=    -25.694138 Diff= 6.55D-02 RMSDP= 4.52D-04.
 It=  6 PL= 5.53D-04 DiagD=F ESCF=    -25.694743 Diff=-6.05D-05 RMSDP= 3.06D-04.
 It=  7 PL= 8.98D-05 DiagD=F ESCF=    -25.694936 Diff=-1.93D-05 RMSDP= 2.26D-05.
 It=  8 PL= 3.40D-05 DiagD=F ESCF=    -25.694863 Diff= 7.25D-06 RMSDP= 8.50D-06.
 It=  9 PL= 1.46D-05 DiagD=F ESCF=    -25.694864 Diff=-1.83D-08 RMSDP= 6.23D-06.
 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.
 SE2nd: IAtom=  1 IXYZ=2 IS=2.
 SE2nd: IAtom=  1 IXYZ=3 IS=1.
 SE2nd: IAtom=  1 IXYZ=3 IS=2.
 SE2nd: IAtom=  2 IXYZ=1 IS=1.
 Skip step-back as it is equivalent to step-up.
 SE2nd: IAtom=  2 IXYZ=2 IS=1.
 Skip step-back as it is equivalent to step-up.
 SE2nd: IAtom=  2 IXYZ=3 IS=1.
 SE2nd: IAtom=  2 IXYZ=3 IS=2.
 Maximum difference in off-diagonal FC elements:
 I=  9 J=  8 Difference=    5.3659031592D-05
 Max difference between analytic and numerical forces:
 I=  8 Difference=    2.4944379436D-05
 Energy=   -0.094428722241 NIter=  10.
 Dipole moment=  0.000000  0.000000 -0.732048

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2)
  The electronic state is 1-A1.
 Alpha  occ. eigenvalues --   -1.33868  -0.66876  -0.54964  -0.45808
 Alpha virt. eigenvalues --    0.16247   0.22746
          Condensed to atoms (all electrons):
              1          2          3
  1  H    0.595606   0.222808  -0.041001
  2  O    0.222808   5.999556   0.222808
  3  H   -0.041001   0.222808   0.595606
 Total atomic charges:
              1
  1  H    0.222586
  2  O   -0.445173
  3  H    0.222586
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  O    0.000000
  3  H    0.000000
 Sum of Mulliken charges=   0.00000
 Full mass-weighted force constant matrix:
 Low frequencies ---  -55.2823  -46.8420   -0.8878   -0.0255    0.1082   41.8578
 Low frequencies --- 1884.6578 3505.4098 3584.6734
 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                      2                      3
                    A1                     B2                     A1
 Frequencies --  1884.6578              3505.4098              3584.6734
 Red. masses --     1.0825                 1.0808                 1.0454
 Frc consts  --     2.2653                 7.8250                 7.9144
 IR Inten    --     6.7328                45.2044                 7.6091
 Raman Activ --     0.0000                 0.0000                 0.0000
 Depolar     --     0.0000                 0.0000                 0.0000
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   1     0.00   0.43   0.56     0.00  -0.55   0.44     0.00   0.58  -0.40
   2   8     0.00   0.00  -0.07     0.00   0.07   0.00     0.00   0.00   0.05
   3   1     0.00  -0.43   0.56     0.00  -0.55  -0.44     0.00  -0.58  -0.40

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  8 and mass  15.99491
 Atom  3 has atomic number  1 and mass   1.00783
 Molecular mass:    18.01056 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     2.26506   4.09979   6.36485
           X            0.00000   0.00000   1.00000
           Y            1.00000   0.00000   0.00000
           Z            0.00000   1.00000   0.00000
 THIS MOLECULE IS AN ASYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  2.
 ROTATIONAL TEMPERATURES (KELVIN)     38.23898    21.12629    13.60809
 ROTATIONAL CONSTANTS (GHZ)          796.77566   440.20298   283.54816
 Zero-point vibrational energy      53680.9 (Joules/Mol)
                                   12.83004 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   2711.59  5043.47  5157.52
          (KELVIN)
 
 Zero-point correction=                           0.020446 (Hartree/Particle)
 Thermal correction to Energy=                    0.023280
 Thermal correction to Enthalpy=                  0.024224
 Thermal correction to Gibbs Free Energy=         0.002800
 Sum of electronic and zero-point Energies=             -0.073983
 Sum of electronic and thermal Energies=                -0.071149
 Sum of electronic and thermal Enthalpies=              -0.070205
 Sum of electronic and thermal Free Energies=           -0.091629
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                   14.608              5.980             45.090
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            0.889              2.981             34.609
 ROTATIONAL               0.889              2.981             10.479
 VIBRATIONAL             12.831              0.018              0.002
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.515236D-01         -1.287994         -2.965716
 TOTAL V=0       0.130748D+09          8.116434         18.688780
 VIB (BOT)       0.394113D-09         -9.404379        -21.654384
 VIB (V=0)       0.100011D+01          0.000049          0.000112
 ELECTRONIC      0.100000D+01          0.000000          0.000000
 TRANSLATIONAL   0.300436D+07          6.477751         14.915574
 ROTATIONAL      0.435145D+02          1.638634          3.773094
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1          -0.000125124    0.000000000   -0.000097626
    2          8           0.000060669    0.000000000   -0.000047399
    3          1           0.000064455    0.000000000    0.000145025
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000145025 RMS     0.000079093

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000228091 RMS     0.000153690
 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        R2        A1
           R1           0.45192
           R2           0.01706   0.45192
           A1           0.02842   0.02842   0.21094
     Eigenvalues ---    0.20482   0.43486   0.47510
 Angle between quadratic step and forces=  20.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00064896 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81640   0.00010   0.00000   0.00014   0.00014   1.81655
    R2        1.81640   0.00010   0.00000   0.00014   0.00014   1.81655
    A1        1.80592   0.00023   0.00000   0.00104   0.00104   1.80697
         Item               Value     Threshold  Converged?
 Maximum Force            0.000228     0.000450     YES
 RMS     Force            0.000154     0.000300     YES
 Maximum Displacement     0.000685     0.001800     YES
 RMS     Displacement     0.000649     0.001200     YES
 Predicted change in Energy=-1.328540D-07
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9612         -DE/DX =    0.0001           !
 ! R2    R(2,3)                  0.9612         -DE/DX =    0.0001           !
 ! A1    A(1,2,3)              103.4718         -DE/DX =    0.0002           !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-TEA\Freq\RAM1\ZDO\H2O1\AXEL\28-Apr-2000\0\\#N GEOM=ALLCHECK G
 UESS=TCHECK RAM1/ZDO FREQ\\H2O optimization and frequency analysis\\0,
 1\H,-0.1128372763,0.,-0.8695703912\O,-0.1172675584,0.,0.0916194578\H,0
 .8164426265,0.,0.3198536443\\Version=SGI-G98RevA.6\State=1-A1\HF=-0.09
 44287\RMSD=0.000e+00\RMSF=7.909e-05\Dipole=0.576862,0.,-0.450694\Dipol
 eDeriv=0.165223,0.,0.1258395,0.,0.3253784,0.,0.0353819,0.,0.1458523,-0
 .2743753,0.,-0.1472126,0.,-0.6507122,0.,-0.1472126,0.,-0.3477838,0.109
 1416,0.,0.0213992,0.,0.3253784,0.,0.1118568,0.,0.2019337\PG=C02V [C2(O
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 ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
 TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD
 BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE,
 UPON WHICH ONE COULD HAVE BUILT.  -- A.EINSTEIN
 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.