Entering Gaussian System, Link 0=/sw/g98/g98

Input=co2_am1.com

Output=co2_am1.log

Initial command:

/sw/g98/l1.exe /scr/axel/Gau-579954.inp -scrdir=/scr/axel/

Entering Link 1 = /sw/g98/l1.exe PID= 582896.

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

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Use, duplication or disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c)(1)(ii) of the

Rights in Technical Data and Computer Software clause at DFARS

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Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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contracts under FAR:

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Use, reproduction and disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c) of the

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---------------------------------------------------------------

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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---------------------------------------------------------------

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

8-Jun-2000

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

%chk=co2.chk

--------------------

#am1 fopt=z-mat freq

--------------------

1/10=7,14=-1,18=40,26=3,38=1/1,3;

2/14=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;

7/29=1/16;

1/10=7,14=-1,18=40/3(1);

99//99;

2//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=40/3(-4);

2//2;

6/7=2,8=2,9=2,10=2/1;

99//99;

---------------------------------------

co2 optimization and frequency analysis

---------------------------------------

Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

O

C 1 B1

X 2 1. 1 90.

O 2 B1 3 90. 1 180. 0

Variables:

B1 1.17

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.17 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

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.170000( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.170000( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.170000

3 -1 0 1.000000 0.000000 1.170000

4 8 0 0.000000 0.000000 2.340000

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.170000 0.000000

3 X 1.539123 1.000000 0.000000

4 O 2.340000 1.170000 1.539123 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.170000

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.170000

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.5407387 11.5407387

Isotopes: O-16,C-12,O-16

The smallest eigenvalue of the nuclear repulsion Hessian is 2.37D+01.

Standard basis: VSTO-3G (5D, 7F)

There are 3 symmetry adapted basis functions of AG symmetry.

There are 0 symmetry adapted basis functions of B1G symmetry.

There are 1 symmetry adapted basis functions of B2G symmetry.

There are 1 symmetry adapted basis functions of B3G symmetry.

There are 0 symmetry adapted basis functions of AU symmetry.

There are 3 symmetry adapted basis functions of B1U symmetry.

There are 2 symmetry adapted basis functions of B2U symmetry.

There are 2 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.018.

Integral buffers will be 262144 words long.

Raffenetti 1 integral format.

Two-electron integral symmetry is turned on.

12 basis functions 36 primitive gaussians

8 alpha electrons 8 beta electrons

nuclear repulsion energy 29.8510243026 Hartrees.

Simple Huckel Guess.

Initial guess orbital symmetries:

Occupied (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

RHF-AM1 calculation of energy and first derivatives.

MO and density RWFs will be updated.

Closed-shell calculation: 8 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= 1.15D+00 DiagD=T ESCF= 1021.718119 Diff= 9.78D+01 RMSDP= 4.71D-01.

It= 2 PL= 2.04D-01 DiagD=T ESCF= -14.381050 Diff=-1.04D+02 RMSDP= 4.48D-02.

It= 3 PL= 4.26D-02 DiagD=T ESCF= -33.251782 Diff=-1.89D+00 RMSDP= 1.07D-02.

It= 4 PL= 5.89D-03 DiagD=F ESCF= -34.318654 Diff=-1.07D-01 RMSDP= 9.73D-04.

It= 5 PL= 1.78D-03 DiagD=F ESCF= -34.133906 Diff= 1.85D-02 RMSDP= 2.72D-04.

4-point extrapolation.

It= 6 PL= 5.47D-04 DiagD=F ESCF= -34.134840 Diff=-9.34D-05 RMSDP= 1.21D-04.

It= 7 PL= 2.78D-04 DiagD=F ESCF= -34.135084 Diff=-2.44D-05 RMSDP= 9.57D-05.

It= 8 PL= 1.98D-04 DiagD=F ESCF= -34.134921 Diff= 1.63D-05 RMSDP= 3.00D-05.

It= 9 PL= 6.13D-05 DiagD=F ESCF= -34.134932 Diff=-1.10D-06 RMSDP= 1.32D-05.

It= 10 PL= 9.38D-07 DiagD=F ESCF= -34.134933 Diff=-1.64D-07 RMSDP= 2.36D-07.

Energy= -0.125446008385 NIter= 11.

Dipole moment= 0.000000 0.000000 0.000000

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

Population analysis using the SCF density.

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

Orbital Symmetries:

Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

The electronic state is 1-SGG.

Alpha occ. eigenvalues -- -1.53470 -1.48208 -0.83414 -0.68524 -0.68524

Alpha occ. eigenvalues -- -0.66379 -0.48796 -0.48796

Alpha virt. eigenvalues -- 0.03828 0.03828 0.08341 0.24246

Condensed to atoms (all electrons):

1 2 3

1 O 5.904730 0.354726 -0.005366

2 C 0.354726 2.782369 0.354726

3 O -0.005366 0.354726 5.904730

Total atomic charges:

1

1 O -0.254089

2 C 0.508179

3 O -0.254089

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O -0.254089

2 C 0.508179

3 O -0.254089

Sum of Mulliken charges= 0.00000

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 -0.050968053

2 6 0.000000000 0.000000000 -0.000000006

3 8 0.000000000 0.000000000 0.050968059

-------------------------------------------------------------------

Cartesian Forces: Max 0.050968059 RMS 0.024026572

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 0.050968( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 0.050968( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.050968059 RMS 0.029426421

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

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 -- first step.

The second derivative matrix:

B1

B1 2.42934

Eigenvalues --- 2.42934

RFO step: Lambda=-4.26978236D-03.

Linear search not attempted -- first point.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.21098 0.10194 0.00000 0.04189 0.04189 2.25287

Item Value Threshold Converged?

Maximum Force 0.101936 0.000450 NO

RMS Force 0.101936 0.000300 NO

Maximum Displacement 0.041887 0.001800 NO

RMS Displacement 0.041887 0.001200 NO

Predicted change in Energy=-2.131145D-03

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.192166( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.192166( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.192166

3 -1 0 1.000000 0.000000 1.192166

4 8 0 0.000000 0.000000 2.384331

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.192166 0.000000

3 X 1.556039 1.000000 0.000000

4 O 2.384331 1.192166 1.556039 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.192166

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.192166

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.1155814 11.1155814

Isotopes: O-16,C-12,O-16

Standard basis: VSTO-3G (5D, 7F)

There are 3 symmetry adapted basis functions of AG symmetry.

There are 0 symmetry adapted basis functions of B1G symmetry.

There are 1 symmetry adapted basis functions of B2G symmetry.

There are 1 symmetry adapted basis functions of B3G symmetry.

There are 0 symmetry adapted basis functions of AU symmetry.

There are 3 symmetry adapted basis functions of B1U symmetry.

There are 2 symmetry adapted basis functions of B2U symmetry.

There are 2 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.018.

Integral buffers will be 262144 words long.

Raffenetti 1 integral format.

Two-electron integral symmetry is turned on.

12 basis functions 36 primitive gaussians

8 alpha electrons 8 beta electrons

nuclear repulsion energy 29.2960134140 Hartrees.

Initial guess read from the read-write file:

Initial guess orbital symmetries:

Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

RHF-AM1 calculation of energy and first derivatives.

MO and density RWFs will be updated.

Closed-shell calculation: 8 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= 9.42D-01 DiagD=T ESCF= 15.587988 Diff=-2.78D+00 RMSDP= 4.71D-01.

It= 2 PL= 4.19D-02 DiagD=T ESCF= -32.147304 Diff=-4.77D+00 RMSDP= 1.26D-02.

It= 3 PL= 1.74D-02 DiagD=F ESCF= -34.378937 Diff=-2.23D-01 RMSDP= 7.07D-03.

It= 4 PL= 2.59D-03 DiagD=F ESCF= -34.795819 Diff=-4.17D-02 RMSDP= 5.38D-04.

It= 5 PL= 6.81D-04 DiagD=F ESCF= -34.623924 Diff= 1.72D-02 RMSDP= 1.19D-04.

It= 6 PL= 1.76D-04 DiagD=F ESCF= -34.624185 Diff=-2.61D-05 RMSDP= 3.59D-05.

It= 7 PL= 8.36D-06 DiagD=F ESCF= -34.624204 Diff=-1.89D-06 RMSDP= 2.10D-06.

It= 8 PL= 2.81D-06 DiagD=F ESCF= -34.624200 Diff= 4.53D-07 RMSDP= 5.67D-07.

Energy= -0.127244065556 NIter= 9.

Dipole moment= 0.000000 0.000000 0.000000

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 0.006964370

2 6 0.000000000 0.000000000 -0.000000002

3 8 0.000000000 0.000000000 -0.006964368

-------------------------------------------------------------------

Cartesian Forces: Max 0.006964370 RMS 0.003283035

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 -0.006964( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 -0.006964( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.006964370 RMS 0.004020880

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Search for a local minimum.

Step number 2 out of a maximum of 20

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Update second derivatives using information from points 1 2

Trust test= 8.44D-01 RLast= 4.19D-02 DXMaxT set to 3.00D-01

The second derivative matrix:

B1

B1 2.76614

Eigenvalues --- 2.76614

RFO step: Lambda= 0.00000000D+00.

Quartic linear search produced a step of -0.12633.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.25287 -0.01393 -0.00529 0.00000 -0.00529 2.24757

Item Value Threshold Converged?

Maximum Force 0.013929 0.000450 NO

RMS Force 0.013929 0.000300 NO

Maximum Displacement 0.005292 0.001800 NO

RMS Displacement 0.005292 0.001200 NO

Predicted change in Energy=-3.872627D-05

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.189365( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.189365( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.189365

3 -1 0 1.000000 0.000000 1.189365

4 8 0 0.000000 0.000000 2.378731

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.189365 0.000000

3 X 1.553895 1.000000 0.000000

4 O 2.378731 1.189365 1.553895 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.189365

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.189365

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.1679824 11.1679824

Isotopes: O-16,C-12,O-16

Standard basis: VSTO-3G (5D, 7F)

There are 3 symmetry adapted basis functions of AG symmetry.

There are 0 symmetry adapted basis functions of B1G symmetry.

There are 1 symmetry adapted basis functions of B2G symmetry.

There are 1 symmetry adapted basis functions of B3G symmetry.

There are 0 symmetry adapted basis functions of AU symmetry.

There are 3 symmetry adapted basis functions of B1U symmetry.

There are 2 symmetry adapted basis functions of B2U symmetry.

There are 2 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.018.

Integral buffers will be 262144 words long.

Raffenetti 1 integral format.

Two-electron integral symmetry is turned on.

12 basis functions 36 primitive gaussians

8 alpha electrons 8 beta electrons

nuclear repulsion energy 29.3649857919 Hartrees.

Initial guess read from the read-write file:

Initial guess orbital symmetries:

Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

RHF-AM1 calculation of energy and first derivatives.

MO and density RWFs will be updated.

Closed-shell calculation: 8 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= 9.41D-01 DiagD=T ESCF= 14.934098 Diff=-2.84D+00 RMSDP= 4.71D-01.

It= 2 PL= 4.46D-02 DiagD=T ESCF= -32.030141 Diff=-4.70D+00 RMSDP= 1.30D-02.

It= 3 PL= 1.85D-02 DiagD=F ESCF= -34.360089 Diff=-2.33D-01 RMSDP= 7.55D-03.

It= 4 PL= 2.60D-03 DiagD=F ESCF= -34.828663 Diff=-4.69D-02 RMSDP= 5.37D-04.

It= 5 PL= 6.77D-04 DiagD=F ESCF= -34.633975 Diff= 1.95D-02 RMSDP= 1.21D-04.

It= 6 PL= 1.72D-04 DiagD=F ESCF= -34.634237 Diff=-2.62D-05 RMSDP= 3.70D-05.

It= 7 PL= 7.03D-06 DiagD=F ESCF= -34.634256 Diff=-1.92D-06 RMSDP= 2.13D-06.

It= 8 PL= 2.18D-06 DiagD=F ESCF= -34.634251 Diff= 4.52D-07 RMSDP= 5.72D-07.

Energy= -0.127281006429 NIter= 9.

Dipole moment= 0.000000 0.000000 0.000000

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 0.000000011

2 6 0.000000000 0.000000000 0.000000000

3 8 0.000000000 0.000000000 -0.000000011

-------------------------------------------------------------------

Cartesian Forces: Max 0.000000011 RMS 0.000000005

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 0.000000( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 0.000000( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.000000011 RMS 0.000000006

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Search for a local minimum.

Step number 3 out of a maximum of 20

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Update second derivatives using information from points 2 3

Trust test= 9.54D-01 RLast= 5.29D-03 DXMaxT set to 3.00D-01

The second derivative matrix:

B1

B1 2.63227

Eigenvalues --- 2.63227

RFO step: Lambda= 0.00000000D+00.

Quartic linear search produced a step of 0.00000.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.24757 0.00000 0.00000 0.00000 0.00000 2.24757

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

Predicted change in Energy=-8.259796D-17

Optimization completed.

-- Stationary point found.

----------------------------

! Optimized Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.1894 -DE/DX = 0. !

------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.189365( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.189365( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.189365

3 -1 0 1.000000 0.000000 1.189365

4 8 0 0.000000 0.000000 2.378731

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.189365 0.000000

3 X 1.553895 1.000000 0.000000

4 O 2.378731 1.189365 1.553895 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.189365

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.189365

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.1679824 11.1679824

Isotopes: O-16,C-12,O-16

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

Population analysis using the SCF density.

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

Orbital Symmetries:

Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

The electronic state is 1-SGG.

Alpha occ. eigenvalues -- -1.51508 -1.46772 -0.83567 -0.67390 -0.67390

Alpha occ. eigenvalues -- -0.66514 -0.48562 -0.48562

Alpha virt. eigenvalues -- 0.03134 0.03134 0.07700 0.24078

Condensed to atoms (all electrons):

1 2 3

1 O 5.901360 0.353401 -0.004692

2 C 0.353401 2.793060 0.353401

3 O -0.004692 0.353401 5.901360

Total atomic charges:

1

1 O -0.250069

2 C 0.500138

3 O -0.250069

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O -0.250069

2 C 0.500138

3 O -0.250069

Sum of Mulliken charges= 0.00000

1\1\GINC-TEA\FOpt\RAM1\ZDO\C1O2\AXEL\08-Jun-2000\1\\#AM1 FOPT=Z-MAT FR

EQ\\co2 optimization and frequency analysis\\0,1\O\C,1,B1\X,2,1.,1,90.

\O,2,B1,3,90.,1,180.,0\\B1=1.18936541\\Version=SGI-G98RevA.6\State=1-S

GG\HF=-0.127281\RMSD=0.000e+00\RMSF=4.951e-09\Dipole=0.,0.,0.\PG=D*H [

O(C1),C*(O1.O1)]\\@

YOU WILL NEVER "FIND" TIME FOR ANYTHING.

IF YOU WANT TIME, YOU MUST MAKE IT.

-- CHARLES BIXTON

Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds.

File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 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=4,18=40,29=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=4,18=40,30=1/3;

99//99;

---------------------------------------

co2 optimization and frequency analysis

---------------------------------------

Z-Matrix taken from the checkpoint file:

co2.chk

Charge = 0 Multiplicity = 1

O

C,1,B1

X,2,1.,1,90.

O,2,B1,3,90.,1,180.,0

Variables:

B1=1.18936541

Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.1894 calculate D2E/DX2 analytically !

------------------------------------------------------------------------

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

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.189365( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.189365( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.189365

3 -1 0 1.000000 0.000000 1.189365

4 8 0 0.000000 0.000000 2.378731

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.189365 0.000000

3 X 1.553895 1.000000 0.000000

4 O 2.378731 1.189365 1.553895 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.189365

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.189365

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.1679824 11.1679824

Isotopes: O-16,C-12,O-16

The smallest eigenvalue of the nuclear repulsion Hessian is 1.16D+01.

Standard basis: VSTO-3G (5D, 7F)

There are 3 symmetry adapted basis functions of AG symmetry.

There are 0 symmetry adapted basis functions of B1G symmetry.

There are 1 symmetry adapted basis functions of B2G symmetry.

There are 1 symmetry adapted basis functions of B3G symmetry.

There are 0 symmetry adapted basis functions of AU symmetry.

There are 3 symmetry adapted basis functions of B1U symmetry.

There are 2 symmetry adapted basis functions of B2U symmetry.

There are 2 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.018.

Integral buffers will be 262144 words long.

Raffenetti 1 integral format.

Two-electron integral symmetry is turned on.

12 basis functions 36 primitive gaussians

8 alpha electrons 8 beta electrons

nuclear repulsion energy 29.3649857919 Hartrees.

Initial guess read from the checkpoint file:

co2.chk

Initial guess orbital symmetries:

Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

RHF-AM1 calculation of energy, first and second derivatives.

MO and density RWFs will be updated.

Numerical evaluation of force-constants.

Step-Size= 0.018897 bohr.

Closed-shell calculation: 8 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= 1.15D+00 DiagD=T ESCF= 1004.820318 Diff= 9.61D+01 RMSDP= 4.71D-01.

It= 2 PL= 2.11D-01 DiagD=T ESCF= -13.933008 Diff=-1.02D+02 RMSDP= 4.67D-02.

It= 3 PL= 4.29D-02 DiagD=T ESCF= -33.788242 Diff=-1.99D+00 RMSDP= 1.04D-02.

It= 4 PL= 6.08D-03 DiagD=F ESCF= -34.793404 Diff=-1.01D-01 RMSDP= 1.01D-03.

It= 5 PL= 1.84D-03 DiagD=F ESCF= -34.633125 Diff= 1.60D-02 RMSDP= 2.86D-04.

4-point extrapolation.

It= 6 PL= 5.59D-04 DiagD=F ESCF= -34.634150 Diff=-1.02D-04 RMSDP= 1.26D-04.

It= 7 PL= 2.56D-04 DiagD=F ESCF= -34.634418 Diff=-2.67D-05 RMSDP= 9.33D-05.

It= 8 PL= 1.86D-04 DiagD=F ESCF= -34.634240 Diff= 1.77D-05 RMSDP= 2.91D-05.

It= 9 PL= 5.67D-05 DiagD=F ESCF= -34.634250 Diff=-1.03D-06 RMSDP= 1.27D-05.

It= 10 PL= 2.77D-07 DiagD=F ESCF= -34.634252 Diff=-1.49D-07 RMSDP= 8.09D-08.

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.

Skip step-back as it is equivalent to step-up.

Maximum difference in off-diagonal FC elements:

I= 8 J= 5 Difference= 8.8999590420D-03

Max difference between analytic and numerical forces:

I= 9 Difference= 1.8504302406D-04

Energy= -0.127281006430 NIter= 11.

Dipole moment= 0.000000 0.000000 0.000000

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

Population analysis using the SCF density.

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

Orbital Symmetries:

Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU)

The electronic state is 1-SGG.

Alpha occ. eigenvalues -- -1.51508 -1.46772 -0.83567 -0.67390 -0.67390

Alpha occ. eigenvalues -- -0.66514 -0.48562 -0.48562

Alpha virt. eigenvalues -- 0.03134 0.03134 0.07700 0.24078

Condensed to atoms (all electrons):

1 2 3

1 O 5.901360 0.353401 -0.004692

2 C 0.353401 2.793059 0.353401

3 O -0.004692 0.353401 5.901360

Total atomic charges:

1

1 O -0.250069

2 C 0.500138

3 O -0.250069

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O -0.250069

2 C 0.500138

3 O -0.250069

Sum of Mulliken charges= 0.00000

Full mass-weighted force constant matrix:

Low frequencies --- -23.3858 -23.3853 -0.0095 121.2627 121.2644 511.3655

Low frequencies --- 511.3656 1480.0027 2565.2986

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

PIU PIU SGG

Frequencies -- 510.8306 510.8306 1480.0027

Red. masses -- 12.8774 12.8774 15.9949

Frc consts -- 1.9798 1.9798 20.6423

IR Inten -- 36.5556 36.5556 0.0000

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 8 0.00 0.33 0.00 0.33 0.00 0.00 0.00 0.00 0.71

2 6 0.00 -0.88 0.00 -0.88 0.00 0.00 0.00 0.00 0.00

3 8 0.00 0.33 0.00 0.33 0.00 0.00 0.00 0.00 -0.71

4

SGU

Frequencies -- 2565.2986

Red. masses -- 12.8774

Frc consts -- 49.9291

IR Inten -- 950.5727

Raman Activ -- 0.0000

Depolar -- 0.0000

Atom AN X Y Z

1 8 0.00 0.00 -0.33

2 6 0.00 0.00 0.88

3 8 0.00 0.00 -0.33

-------------------

- Thermochemistry -

-------------------

Temperature 298.150 Kelvin. Pressure 1.00000 Atm.

Atom 1 has atomic number 8 and mass 15.99491

Atom 2 has atomic number 6 and mass 12.00000

Atom 3 has atomic number 8 and mass 15.99491

Molecular mass: 43.98983 amu.

Principal axes and moments of inertia in atomic units:

1 2 3

EIGENVALUES -- 0.00000 161.59957 161.59957

X 0.00000 1.00000 0.00000

Y 0.00000 0.00000 1.00000

Z 1.00000 0.00000 0.00000

THIS MOLECULE IS A PROLATE SYMMETRIC TOP.

ROTATIONAL SYMMETRY NUMBER 2.

ROTATIONAL TEMPERATURE (KELVIN) 0.53598

ROTATIONAL CONSTANT (GHZ) 11.167982

Zero-point vibrational energy 30307.2 (Joules/Mol)

7.24359 (Kcal/Mol)

WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS

VIBRATIONS MAY CAUSE SIGNIFICANT ERROR

VIBRATIONAL TEMPERATURES: 734.97 734.97 2129.38 3690.87

(KELVIN)

Zero-point correction= 0.011543 (Hartree/Particle)

Thermal correction to Energy= 0.014342

Thermal correction to Enthalpy= 0.015286

Thermal correction to Gibbs Free Energy= -0.009287

Sum of electronic and zero-point Energies= -0.115738

Sum of electronic and thermal Energies= -0.112939

Sum of electronic and thermal Enthalpies= -0.111995

Sum of electronic and thermal Free Energies= -0.136568

E (Thermal) CV S

KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN

TOTAL 9.000 7.502 51.718

ELECTRONIC 0.000 0.000 0.000

TRANSLATIONAL 0.889 2.981 37.270

ROTATIONAL 0.592 1.987 13.171

VIBRATIONAL 7.518 2.534 1.276

VIBRATION 1 0.866 1.226 0.632

VIBRATION 2 0.866 1.226 0.632

Q LOG10(Q) LN(Q)

TOTAL BOT 0.186938D+05 4.271698 9.835948

TOTAL V=0 0.381288D+10 9.581253 22.061651

VIB (BOT) 0.586069D-05 -5.232051 -12.047243

VIB (BOT) 1 0.318634D+00 -0.496708 -1.143713

VIB (BOT) 2 0.318634D+00 -0.496708 -1.143713

VIB (V=0) 0.119538D+01 0.077504 0.178460

VIB (V=0) 1 0.109290D+01 0.038579 0.088832

VIB (V=0) 2 0.109290D+01 0.038579 0.088832

ELECTRONIC 0.100000D+01 0.000000 0.000000

TRANSLATIONAL 0.114680D+08 7.059489 16.255074

ROTATIONAL 0.278138D+03 2.444260 5.628116

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 -0.000000290

2 6 0.000000000 0.000000000 0.000000005

3 8 0.000000000 0.000000000 0.000000285

-------------------------------------------------------------------

Cartesian Forces: Max 0.000000290 RMS 0.000000135

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 0.000000( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 0.000000( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.000000290 RMS 0.000000166

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

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:

B1

B1 2.65172

Eigenvalues --- 2.65172

Angle between quadratic step and forces= 90.00 degrees.

Linear search not attempted -- first point.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.24757 0.00000 0.00000 0.00000 0.00000 2.24757

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

Predicted change in Energy=-6.218577D-14

Optimization completed.

-- Stationary point found.

----------------------------

! Optimized Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.1894 -DE/DX = 0. !

------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1\1\GINC-TEA\Freq\RAM1\ZDO\C1O2\AXEL\08-Jun-2000\1\\#N GEOM=ALLCHECK G

UESS=TCHECK RAM1/ZDO FREQ\\co2 optimization and frequency analysis\\0,

1\O\C,1,B1\X,2,1.,1,90.\O,2,B1,3,90.,1,180.,0\\B1=1.18936541\\Version=

SGI-G98RevA.6\State=1-SGG\HF=-0.127281\RMSD=0.000e+00\RMSF=1.354e-07\D

ipole=0.,0.,0.\DipoleDeriv=-0.2860381,0.,0.,0.,-0.2860381,0.,0.,0.,-1.

4585092,0.5720126,0.,0.,0.,0.5720126,0.,0.,0.,2.9169747,-0.2860381,0.,

0.,0.,-0.2860381,0.,0.,0.,-1.4585092\PG=D*H [O(C1),C*(O1.O1)]\NImag=0\

\0.02277040,0.,0.02277054,0.,0.,1.20623511,-0.04107338,0.,-0.00003331,

0.09101347,0.,-0.04105673,0.,0.,0.09101341,0.,0.,-1.08661714,0.0000666

1,0.,2.17325243,0.01386962,0.,0.,-0.04107338,0.,0.,0.02277040,0.,0.013

86953,0.,0.,-0.04109005,0.,0.,0.02277054,0.,0.,-0.11962705,-0.00003331

,0.,-1.08661714,0.,0.,1.20623511\\0.,0.,0.00000029,0.,0.,0.,0.,0.,-0.0

0000028\\\@

Everything starts as somebody's daydream.

-- Larry Niven

Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds.

File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1

Normal termination of Gaussian 98.