co_am1

Entering Gaussian System, Link 0=/sw/g98/g98
Input=co_am1.com
Output=co_am1.log
Initial command:
/sw/g98/l1.exe /scr/axel/Gau-496113.inp -scrdir=/scr/axel/
Entering Link 1 = /sw/g98/l1.exe PID=    496138.

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
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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=co.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;
--------------------------------------
CO optimization and frequency analysis
--------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O                    1    B1
       Variables:
B1                    1.2

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees) !
------------------------                            -------------------------
! Name Definition              Value          Derivative Info.             !
-----------------------------------------------------------------------------
! R1    R(1,2)                  1.2            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          6             0        0.000000    0.000000    0.000000
    2          8             0        0.000000    0.000000    1.200000
---------------------------------------------------------------------
Stoichiometry    CO
Framework group C*V[C*(CO)]
Deg. of freedom    1
Full point group                 C*V     NOp   4
Largest Abelian subgroup         C2V     NOp   4
Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.685714
    2          8             0        0.000000    0.000000    0.514286
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0000000     51.1883035     51.1883035
Isotopes: C-12,O-16
Standard basis: VSTO-3G (5D, 7F)
There are     4 symmetry adapted basis functions of A1 symmetry.
There are     0 symmetry adapted basis functions of A2 symmetry.
There are     2 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=1.000.
Integral buffers will be    262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
     8 basis functions       24 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        10.5835449800 Hartrees.
Simple Huckel Guess.
Initial guess orbital symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:       5 occupied levels.
NNHCO=    0.
References:
C: (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= 1.36D+00 DiagD=T ESCF=    638.358494 Diff= 5.95D+01 RMSDP= 5.59D-01.
It= 2 PL= 1.86D-01 DiagD=T ESCF=      9.488568 Diff=-6.29D+01 RMSDP= 6.52D-02.
It= 3 PL= 1.01D-02 DiagD=T ESCF=     -1.884922 Diff=-1.14D+00 RMSDP= 3.79D-03.
It= 4 PL= 5.29D-03 DiagD=F ESCF=     -1.952966 Diff=-6.80D-03 RMSDP= 1.03D-03.
It= 5 PL= 2.18D-03 DiagD=F ESCF=     -1.956143 Diff=-3.18D-04 RMSDP= 4.79D-04.
It= 6 PL= 1.06D-03 DiagD=F ESCF=     -1.957297 Diff=-1.15D-04 RMSDP= 4.46D-04.
It= 7 PL= 4.12D-05 DiagD=F ESCF=     -1.957939 Diff=-6.42D-05 RMSDP= 1.44D-05.
It= 8 PL= 1.24D-05 DiagD=F ESCF=     -1.957633 Diff= 3.06D-05 RMSDP= 4.47D-06.
It= 9 PL= 5.03D-06 DiagD=F ESCF=     -1.957633 Diff=-1.11D-08 RMSDP= 2.65D-06.
Energy=   -0.007194308539 NIter= 10.
Dipole moment= 0.000000 0.000000 -0.089117

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

Population analysis using the SCF density.

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

Orbital Symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues --   -1.48860 -0.80970 -0.58481 -0.58481 -0.49284
Alpha virt. eigenvalues --    0.02789   0.02789   0.19095
          Condensed to atoms (all electrons):
              1          2
1 C    3.308496   0.395809
2 O    0.395809   5.899886
Total atomic charges:
              1
1 C    0.295695
2 O   -0.295695
Sum of Mulliken charges=   0.00000
Atomic charges with hydrogens summed into heavy atoms:
              1
1 C    0.295695
2 O   -0.295695
Sum of Mulliken charges=   0.00000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
    1          6           0.000000000    0.000000000    0.068076581
    2          8           0.000000000    0.000000000   -0.068076581
-------------------------------------------------------------------
Cartesian Forces: Max     0.068076581 RMS     0.039304032

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max     0.068076581 RMS     0.068076581
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= 1.80338884D-03.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.04588305 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        2.26767 -0.06808   0.00000 -0.06489 -0.06489   2.20278
         Item               Value     Threshold Converged?
Maximum Force            0.068077     0.000450     NO
RMS     Force            0.068077     0.000300     NO
Maximum Displacement     0.032444     0.001800     NO
RMS     Displacement     0.045883     0.001200     NO
Predicted change in Energy=-2.206793D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.668546
    2          8             0        0.000000    0.000000    0.497117
---------------------------------------------------------------------
Stoichiometry    CO
Framework group C*V[C*(CO)]
Deg. of freedom    1
Full point group                 C*V     NOp   4
Largest Abelian subgroup         C2V     NOp   4
Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.699398
    2          8             0        0.000000    0.000000    0.466265
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0000000     54.2484788     54.2484788
Isotopes: C-12,O-16
Standard basis: VSTO-3G (5D, 7F)
There are     4 symmetry adapted basis functions of A1 symmetry.
There are     0 symmetry adapted basis functions of A2 symmetry.
There are     2 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=1.000.
Integral buffers will be    262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
     8 basis functions       24 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        10.8953095508 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:       5 occupied levels.
NNHCO=    0.
References:
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 9.28D-01 DiagD=T ESCF=     27.336542 Diff=-1.60D+00 RMSDP= 5.59D-01.
It= 2 PL= 2.81D-02 DiagD=T ESCF=     -1.186484 Diff=-2.85D+00 RMSDP= 1.33D-02.
It= 3 PL= 6.93D-03 DiagD=F ESCF=     -2.384314 Diff=-1.20D-01 RMSDP= 4.21D-03.
It= 4 PL= 1.02D-03 DiagD=F ESCF=     -2.475162 Diff=-9.08D-03 RMSDP= 2.16D-04.
It= 5 PL= 4.39D-04 DiagD=F ESCF=     -2.452009 Diff= 2.32D-03 RMSDP= 9.09D-05.
It= 6 PL= 1.96D-04 DiagD=F ESCF=     -2.452056 Diff=-4.70D-06 RMSDP= 7.81D-05.
It= 7 PL= 1.16D-05 DiagD=F ESCF=     -2.452077 Diff=-2.12D-06 RMSDP= 4.21D-06.
It= 8 PL= 4.20D-06 DiagD=F ESCF=     -2.452068 Diff= 9.64D-07 RMSDP= 1.54D-06.
Energy=   -0.009011358398 NIter=   9.
Dipole moment= 0.000000 0.000000 -0.011696
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
    1          6           0.000000000    0.000000000   -0.014181826
    2          8           0.000000000    0.000000000    0.014181826
-------------------------------------------------------------------
Cartesian Forces: Max     0.014181826 RMS     0.008187881

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max     0.014181826 RMS     0.014181826
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 0.9240330E-03 0.9240330E-03   1.000000
Update second derivatives using information from points 1 2
Trust test= 8.23D-01 RLast= 6.49D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 6.47686091D-05.
Cut down GDIIS permanently because of the redundancy. E 1
Iteration 1 RMS(Cart)= 0.00791030 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        2.20278   0.01418   0.00000   0.01119   0.01119   2.21397
         Item               Value     Threshold Converged?
Maximum Force            0.014182     0.000450     NO
RMS     Force            0.014182     0.000300     NO
Maximum Displacement     0.005593     0.001800     NO
RMS     Displacement     0.007910     0.001200     NO
Predicted change in Energy=-7.932300D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.702357
    2          8             0        0.000000    0.000000    0.469225
---------------------------------------------------------------------
Stoichiometry    CO
Framework group C*V[C*(CO)]
Deg. of freedom    1
Full point group                 C*V     NOp   4
Largest Abelian subgroup         C2V     NOp   4
Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.702949
    2          8             0        0.000000    0.000000    0.468633
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0000000     53.7016450     53.7016450
Isotopes: C-12,O-16
Standard basis: VSTO-3G (5D, 7F)
There are     4 symmetry adapted basis functions of A1 symmetry.
There are     0 symmetry adapted basis functions of A2 symmetry.
There are     2 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=1.000.
Integral buffers will be    262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
     8 basis functions       24 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        10.8402571889 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:       5 occupied levels.
NNHCO=    0.
References:
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 9.29D-01 DiagD=T ESCF=     27.049622 Diff=-1.63D+00 RMSDP= 5.59D-01.
It= 2 PL= 2.78D-02 DiagD=T ESCF=     -1.216383 Diff=-2.83D+00 RMSDP= 1.32D-02.
It= 3 PL= 6.75D-03 DiagD=F ESCF=     -2.407735 Diff=-1.19D-01 RMSDP= 4.05D-03.
It= 4 PL= 5.91D-04 DiagD=F ESCF=     -2.493678 Diff=-8.59D-03 RMSDP= 1.43D-04.
It= 5 PL= 2.36D-04 DiagD=F ESCF=     -2.472154 Diff= 2.15D-03 RMSDP= 4.95D-05.
It= 6 PL= 9.82D-05 DiagD=F ESCF=     -2.472171 Diff=-1.72D-06 RMSDP= 3.44D-05.
It= 7 PL= 8.92D-06 DiagD=F ESCF=     -2.472176 Diff=-4.92D-07 RMSDP= 3.34D-06.
It= 8 PL= 3.87D-06 DiagD=F ESCF=     -2.472174 Diff= 2.07D-07 RMSDP= 1.25D-06.
Energy=   -0.009085249370 NIter=   9.
Dipole moment= 0.000000 0.000000 -0.024902
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
    1          6           0.000000000    0.000000000    0.000907322
    2          8           0.000000000    0.000000000   -0.000907322
-------------------------------------------------------------------
Cartesian Forces: Max     0.000907322 RMS     0.000523843

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max     0.000907322 RMS     0.000907322
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 0.1015413E-04 0.1015413E-04   1.000000
Update second derivatives using information from points 2 3
Trust test= 9.32D-01 RLast= 1.12D-02 DXMaxT set to 3.00D-01
RFO step: Lambda= 2.49166978D-07.
Cut down GDIIS permanently because of the redundancy. E 1
Iteration 1 RMS(Cart)= 0.00047565 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        2.21397 -0.00091   0.00000 -0.00067 -0.00067   2.21330
         Item               Value     Threshold Converged?
Maximum Force            0.000907     0.000450     NO
RMS     Force            0.000907     0.000300     NO
Maximum Displacement     0.000336     0.001800     YES
RMS     Displacement     0.000476     0.001200     YES
Predicted change in Energy=-3.051660D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.702771
    2          8             0        0.000000    0.000000    0.468455
---------------------------------------------------------------------
Stoichiometry    CO
Framework group C*V[C*(CO)]
Deg. of freedom    1
Full point group                 C*V     NOp   4
Largest Abelian subgroup         C2V     NOp   4
Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.702736
    2          8             0        0.000000    0.000000    0.468491
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0000000     53.7342924     53.7342924
Isotopes: C-12,O-16
Standard basis: VSTO-3G (5D, 7F)
There are     4 symmetry adapted basis functions of A1 symmetry.
There are     0 symmetry adapted basis functions of A2 symmetry.
There are     2 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=1.000.
Integral buffers will be    262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
     8 basis functions       24 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        10.8435518034 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:       5 occupied levels.
NNHCO=    0.
References:
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 9.29D-01 DiagD=T ESCF=     27.005653 Diff=-1.64D+00 RMSDP= 5.59D-01.
It= 2 PL= 2.78D-02 DiagD=T ESCF=     -1.219559 Diff=-2.82D+00 RMSDP= 1.32D-02.
It= 3 PL= 6.76D-03 DiagD=F ESCF=     -2.407662 Diff=-1.19D-01 RMSDP= 4.06D-03.
It= 4 PL= 6.59D-04 DiagD=F ESCF=     -2.493833 Diff=-8.62D-03 RMSDP= 1.52D-04.
It= 5 PL= 2.69D-04 DiagD=F ESCF=     -2.472234 Diff= 2.16D-03 RMSDP= 5.51D-05.
It= 6 PL= 1.14D-04 DiagD=F ESCF=     -2.472254 Diff=-2.03D-06 RMSDP= 4.10D-05.
It= 7 PL= 9.75D-06 DiagD=F ESCF=     -2.472261 Diff=-6.62D-07 RMSDP= 3.58D-06.
It= 8 PL= 3.93D-06 DiagD=F ESCF=     -2.472258 Diff= 2.86D-07 RMSDP= 1.32D-06.
Energy=   -0.009085558376 NIter=   9.
Dipole moment= 0.000000 0.000000 -0.024106
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
    1          6           0.000000000    0.000000000    0.000010849
    2          8           0.000000000    0.000000000   -0.000010849
-------------------------------------------------------------------
Cartesian Forces: Max     0.000010849 RMS     0.000006264

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max     0.000010849 RMS     0.000010849
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.
Update second derivatives using information from points 4
Trust test= 1.01D+00 RLast= 6.73D-04 DXMaxT set to 3.00D-01
RFO step: Lambda= 3.56235947D-11.
Cut down GDIIS permanently because of the redundancy. E 1
Iteration 1 RMS(Cart)= 0.00000569 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        2.21330 -0.00001   0.00000 -0.00001 -0.00001   2.21329
         Item               Value     Threshold Converged?
Maximum Force            0.000011     0.000450     YES
RMS     Force            0.000011     0.000300     YES
Maximum Displacement     0.000004     0.001800     YES
RMS     Displacement     0.000006     0.001200     YES
Predicted change in Energy=-4.362985D-11
Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees) !
------------------------                            -------------------------
! Name Definition              Value          Derivative Info.             !
-----------------------------------------------------------------------------
! R1    R(1,2)                  1.1712         -DE/DX =    0.               !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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

Population analysis using the SCF density.

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

Orbital Symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues --   -1.51611 -0.81080 -0.59893 -0.59893 -0.48904
Alpha virt. eigenvalues --    0.03454   0.03454   0.19404
          Condensed to atoms (all electrons):
              1          2
1 C    3.315290   0.401203
2 O    0.401203   5.882305
Total atomic charges:
              1
1 C    0.283507
2 O   -0.283507
Sum of Mulliken charges=   0.00000
Atomic charges with hydrogens summed into heavy atoms:
              1
1 C    0.283507
2 O   -0.283507
Sum of Mulliken charges=   0.00000
Final structure in terms of initial Z-matrix:
C
O,1,B1
      Variables:
B1=1.17122638
1\1\GINC-TEA\FOpt\RAM1\ZDO\C1O1\AXEL\28-Apr-2000\0\\#AM1 FOPT FREQ\\CO
optimization and frequency analysis\\0,1\C,0.,0.,-0.7027358308\O,0.,0
.,0.4684905539\\Version=SGI-G98RevA.6\State=1-SG\HF=-0.0090856\RMSD=0.
000e+00\RMSF=6.264e-06\Dipole=0.,0.,-0.0241063\PG=C*V [C*(C1O1)]\\@

ERROR IS THE FORCE THAT WELDS MEN TOGETHER....
TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH.
TOLSTOI,MY RELIGION
Job cpu time: 0 days 0 hours 0 minutes 5.7 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;
--------------------------------------
CO optimization and frequency analysis
--------------------------------------
Redundant internal coordinates taken from checkpointfile:
co.chk
Charge = 0 Multiplicity = 1
C,0,0.,0.,-0.7027358308
O,0,0.,0.,0.4684905539
Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees) !
------------------------                            -------------------------
! Name Definition              Value          Derivative Info.             !
-----------------------------------------------------------------------------
! R1    R(1,2)                  1.1712         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          6             0        0.000000    0.000000   -0.702736
    2          8             0        0.000000    0.000000    0.468491
---------------------------------------------------------------------
Stoichiometry    CO
Framework group C*V[C*(CO)]
Deg. of freedom    1
Full point group                 C*V     NOp   4
Largest Abelian subgroup         C2V     NOp   4
Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.702736
    2          8             0        0.000000    0.000000    0.468491
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0000000     53.7342924     53.7342924
Isotopes: C-12,O-16
Standard basis: VSTO-3G (5D, 7F)
There are     4 symmetry adapted basis functions of A1 symmetry.
There are     0 symmetry adapted basis functions of A2 symmetry.
There are     2 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=1.000.
Integral buffers will be    262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
     8 basis functions       24 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        10.8435518034 Hartrees.
Initial guess read from the checkpoint file:
co.chk
Initial guess orbital symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
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:       5 occupied levels.
NNHCO=    0.
References:
C: (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= 1.35D+00 DiagD=T ESCF=    650.625777 Diff= 6.07D+01 RMSDP= 5.59D-01.
It= 2 PL= 1.72D-01 DiagD=T ESCF=      7.578551 Diff=-6.43D+01 RMSDP= 5.94D-02.
It= 3 PL= 1.08D-02 DiagD=T ESCF=     -2.406360 Diff=-9.98D-01 RMSDP= 3.05D-03.
It= 4 PL= 5.09D-03 DiagD=F ESCF=     -2.466770 Diff=-6.04D-03 RMSDP= 1.02D-03.
It= 5 PL= 2.21D-03 DiagD=F ESCF=     -2.470787 Diff=-4.02D-04 RMSDP= 4.72D-04.
It= 6 PL= 1.03D-03 DiagD=F ESCF=     -2.471937 Diff=-1.15D-04 RMSDP= 4.30D-04.
It= 7 PL= 4.55D-05 DiagD=F ESCF=     -2.472544 Diff=-6.07D-05 RMSDP= 1.53D-05.
It= 8 PL= 1.45D-05 DiagD=F ESCF=     -2.472258 Diff= 2.86D-05 RMSDP= 4.96D-06.
It= 9 PL= 5.48D-06 DiagD=F ESCF=     -2.472258 Diff=-1.37D-08 RMSDP= 2.91D-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.
Skip step-back as it is equivalent to step-up.
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= 6 J= 6 Difference=    0.0000000000D+00
Max difference between analytic and numerical forces:
I= 3 Difference=    1.8196485829D-04
Energy=   -0.009085558425 NIter= 10.
Dipole moment= 0.000000 0.000000 -0.024108

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

Population analysis using the SCF density.

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

Orbital Symmetries:
       Occupied (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues --   -1.51611 -0.81080 -0.59893 -0.59893 -0.48904
Alpha virt. eigenvalues --    0.03454   0.03454   0.19404
          Condensed to atoms (all electrons):
              1          2
1 C    3.315289   0.401203
2 O    0.401203   5.882305
Total atomic charges:
              1
1 C    0.283508
2 O   -0.283508
Sum of Mulliken charges=   0.00000
Atomic charges with hydrogens summed into heavy atoms:
              1
1 C    0.283508
2 O   -0.283508
Sum of Mulliken charges=   0.00000
Full mass-weighted force constant matrix:
Low frequencies ---   -0.0001   -0.0001    0.0002   15.4555   15.4628 2267.3769
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
                    SG
Frequencies -- 2267.3769
Red. masses --    13.4388
Frc consts --    40.7059
IR Inten    --   198.9616
Raman Activ --     0.0000
Depolar     --     0.0000
Atom AN      X      Y      Z
   1   6     0.00   0.00   0.80
   2   8     0.00   0.00 -0.60

-------------------
- Thermochemistry -
-------------------
Temperature   298.150 Kelvin. Pressure   1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Molecular mass:    27.99491 amu.
Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000 33.58640 33.58640
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURE (KELVIN)      2.57882
ROTATIONAL CONSTANT (GHZ)           53.734292
Zero-point vibrational energy      13561.9 (Joules/Mol)
                                    3.24138 (Kcal/Mol)
VIBRATIONAL TEMPERATURES:   3262.23
          (KELVIN)

Zero-point correction=                           0.005165 (Hartree/Particle)
Thermal correction to Energy=                    0.007526
Thermal correction to Enthalpy=                  0.008470
Thermal correction to Gibbs Free Energy=        -0.014028
Sum of electronic and zero-point Energies=             -0.003920
Sum of electronic and thermal Energies=                -0.001559
Sum of electronic and thermal Enthalpies=              -0.000615
Sum of electronic and thermal Free Energies=           -0.023113

                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
TOTAL                    4.723              4.972             47.351
ELECTRONIC               0.000              0.000              0.000
TRANSLATIONAL            0.889              2.981             35.923
ROTATIONAL               0.592              1.987             11.427
VIBRATIONAL              3.241              0.004              0.000
                       Q            LOG10(Q)             LN(Q)
TOTAL BOT       0.283248D+07          6.452167         14.856663
TOTAL V=0       0.673131D+09          8.828100         20.327451
VIB (BOT)       0.420799D-02         -2.375925         -5.470770
VIB (V=0)       0.100002D+01          0.000008          0.000018
ELECTRONIC      0.100000D+01          0.000000          0.000000
TRANSLATIONAL   0.582209D+07          6.765079         15.577170
ROTATIONAL      0.115615D+03          2.063013          4.750263
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
    1          6           0.000000000    0.000000000    0.000011288
    2          8           0.000000000    0.000000000   -0.000011288
-------------------------------------------------------------------
Cartesian Forces: Max     0.000011288 RMS     0.000006517

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max     0.000011288 RMS     0.000011288
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           1.33390
     Eigenvalues ---    1.33390
Angle between quadratic step and forces=   0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000598 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        2.21330 -0.00001   0.00000 -0.00001 -0.00001   2.21329
         Item               Value     Threshold Converged?
Maximum Force            0.000011     0.000450     YES
RMS     Force            0.000011     0.000300     YES
Maximum Displacement     0.000004     0.001800     YES
RMS     Displacement     0.000006     0.001200     YES
Predicted change in Energy=-4.775974D-11
Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees) !
------------------------                            -------------------------
! Name Definition              Value          Derivative Info.             !
-----------------------------------------------------------------------------
! R1    R(1,2)                  1.1712         -DE/DX =    0.               !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1\1\GINC-TEA\Freq\RAM1\ZDO\C1O1\AXEL\28-Apr-2000\0\\#N GEOM=ALLCHECK G
UESS=TCHECK RAM1/ZDO FREQ\\CO optimization and frequency analysis\\0,1
\C,0.,0.,-0.7027358308\O,0.,0.,0.4684905539\\Version=SGI-G98RevA.6\Sta
te=1-SG\HF=-0.0090856\RMSD=0.000e+00\RMSF=6.517e-06\Dipole=0.,0.,-0.02
41079\DipoleDeriv=0.010935,0.,0.,0.,0.010935,0.,0.,0.,1.1828997,-0.010
935,0.,0.,0.,-0.010935,0.,0.,0.,-1.1828997\PG=C*V [C*(C1O1)]\NImag=0\\
0.00006198,0.,0.00006204,0.,0.,1.33389889,-0.00006198,0.,0.,0.00006198
,0.,-0.00006204,0.,0.,0.00006204,0.,0.,-1.33389889,0.,0.,1.33389889\\0
.,0.,-0.00001129,0.,0.,0.00001129\\\@

YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT
THEIR WATCHES AND STARTS SHAKING THEM.
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.