IRIX64 minerva 6.5 11051212 IP27 Entering Gaussian System, Link 0=/usr/local/g94/rung94 Input=co2vib.com Output=co2vib.log Initial command: /usr/local/g94/l1.exe /work/chash/g94-125830.inp -scrdir=/work/chash/ Entering Link 1 = /usr/local/g94/l1.exe PID= 126352. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 94, Revision E.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ************************************** Gaussian 94: SGI-G94RevE.2 3-Mar-1997 10-Dec-1998 ************************************** ---------------------------- # opt=calcfc freq rhf/6-311g ---------------------------- 1/10=4,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1,7=6/2; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1//3(-5); 2/9=110/2; 3/5=4,6=6,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- Carbon dioxide -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -1.2 0. 1.425 O 0 -1.2 0. Z1 O 0 X1 0. Z2 Variables: Z1 0.1666 Z2 2.6834 X1 -1.2 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2584 calculate D2E/DX2 analyticall! ! R2 R(3,1) 1.2584 calculate D2E/DX2 analyticall! ! A1 L(2,1,3) 180. calculate D2E/DX2 analyticall! ! A2 L(2,1,3) 180. 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.200000 0.000000 1.425000 2 8 -1.200000 0.000000 0.166600 3 8 -1.200000 0.000000 2.683400 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.258400 0.000000 3 O 1.258400 2.516800 0.000000 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.258400 3 8 0.000000 0.000000 -1.258400 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.9762635 9.9762635 Isotopes: C-12,O-16,O-16 Standard basis: 6-311G (5D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 39 basis functions 78 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.8260393134 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.149D-02 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 723620. SCF Done: E(RHF) = -187.532939765 A.U. after 10 cycles Convg = 0.7791D-08 -V/T = 2.0038 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.68803 -20.68799 -11.54134 -1.50729 -1.45880 Alpha occ. eigenvalues -- -0.80832 -0.71938 -0.69139 -0.69139 -0.53542 Alpha occ. eigenvalues -- -0.53542 Alpha virt. eigenvalues -- 0.11053 0.11053 0.16872 0.44179 0.50492 Alpha virt. eigenvalues -- 0.50492 0.62882 0.77878 0.95565 0.99209 Alpha virt. eigenvalues -- 0.99209 1.11144 1.14559 1.14559 1.64999 Alpha virt. eigenvalues -- 1.84110 2.79124 2.79124 3.40307 5.22980 Alpha virt. eigenvalues -- 5.22980 5.23039 5.33903 5.33903 5.58847 Alpha virt. eigenvalues -- 24.17612 51.35977 51.46270 Condensed to atoms (all electrons): 1 2 3 1 C 4.339980 0.413912 0.413912 2 O 0.413912 8.018646 -0.016460 3 O 0.413912 -0.016460 8.018646 Total atomic charges: 1 1 C 0.832196 2 O -0.416098 3 O -0.416098 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.832196 2 O -0.416098 3 O -0.416098 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 129.9565 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -15.2305 YY= -15.2305 ZZ= -22.6360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -11.6268 YYYY= -11.6268 ZZZZ= -125.4257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8756 XXZZ= -22.1160 YYZZ= -22.1160 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.382603931341D+01 E-N=-5.498142117794D+02 KE= 1.868258308261D+02 Symmetry AG KE= 1.011233217930D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.705757642222D+00 Symmetry B3G KE= 4.705757642222D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.900385923364D+01 Symmetry B2U KE= 3.643567257490D+00 Symmetry B3U KE= 3.643567257490D+00 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 39 NOA= 11 NOB= 11 NVA= 28 NVB= 28 G2DrvN: can do 3 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 706140. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 7.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.157275863 3 8 0.000000000 0.000000000 -0.157275863 ------------------------------------------------------------------- Cartesian Forces: Max 0.157275863 RMS 0.074140553 Internal Forces: Max 0.157275863 RMS 0.111210829 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: R1 R2 A1 A2 R1 0.42838 R2 0.11747 0.42838 A1 0.00000 0.00000 0.12306 A2 0.00000 0.00000 0.00000 0.12306 Eigenvalues --- 0.12306 0.12306 0.31092 0.54585 RFO step: Lambda=-7.91536665D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.15000000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.15728 0.00000 -0.21213 -0.21213 2.16590 R2 2.37803 -0.15728 0.00000 -0.21213 -0.21213 2.16590 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.157276 0.000450 NO RMS Force 0.111211 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-2.456328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 -1.146145 3 8 0.000000 0.000000 1.146145 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.146145 0.000000 3 O 1.146145 2.292289 0.000000 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.146145 3 8 0.000000 0.000000 -1.146145 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.0261479 12.0261479 Isotopes: C-12,O-16,O-16 Standard basis: 6-311G (5D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 39 basis functions 78 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.0978578201 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.694D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 723620. SCF Done: E(RHF) = -187.565493739 A.U. after 9 cycles Convg = 0.7685D-08 -V/T = 1.9992 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.030032531 3 8 0.000000000 0.000000000 0.030032531 ------------------------------------------------------------------- Cartesian Forces: Max 0.030032531 RMS 0.014157471 Internal Forces: Max 0.030032531 RMS 0.021236207 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= 1.33D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.59695 R2 0.28603 0.59695 A1 0.00000 0.00000 0.12306 A2 0.00000 0.00000 0.00000 0.12306 Eigenvalues --- 0.12306 0.12306 0.31092 0.88298 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.11520. Iteration 1 RMS(Cart)= 0.01727957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16590 0.03003 0.02444 0.00000 0.02444 2.19034 R2 2.16590 0.03003 0.02444 0.00000 0.02444 2.19034 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030033 0.000450 NO RMS Force 0.021236 0.000300 NO Maximum Displacement 0.024437 0.001800 NO RMS Displacement 0.017280 0.001200 NO Predicted change in Energy=-5.272865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 -1.159076 3 8 0.000000 0.000000 1.159076 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.159076 0.000000 3 O 1.159076 2.318152 0.000000 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.159076 3 8 0.000000 0.000000 -1.159076 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7592998 11.7592998 Isotopes: C-12,O-16,O-16 Standard basis: 6-311G (5D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 39 basis functions 78 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4385187438 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.895D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 723620. SCF Done: E(RHF) = -187.566212489 A.U. after 9 cycles Convg = 0.1207D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.000174912 3 8 0.000000000 0.000000000 -0.000174912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174912 RMS 0.000082454 Internal Forces: Max 0.000174912 RMS 0.000123682 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 1 2 3 Trust test= 1.36D+00 RLast= 3.46D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.77353 R2 0.46261 0.77353 A1 0.00000 0.00000 0.12306 A2 0.00000 0.00000 0.00000 0.12306 Eigenvalues --- 0.12306 0.12306 0.31092 1.23614 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00605. Iteration 1 RMS(Cart)= 0.00010462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19034 -0.00017 -0.00015 0.00000 -0.00015 2.19019 R2 2.19034 -0.00017 -0.00015 0.00000 -0.00015 2.19019 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.705981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1591 -DE/DX = -0.0002 ! ! R2 R(3,1) 1.1591 -DE/DX = -0.0002 ! ! A1 L(2,1,3) 180. -DE/DX = 0. ! ! A2 L(2,1,3) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 -1.159076 3 8 0.000000 0.000000 1.159076 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.159076 0.000000 3 O 1.159076 2.318152 0.000000 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.159076 3 8 0.000000 0.000000 -1.159076 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7592998 11.7592998 Isotopes: C-12,O-16,O-16 Standard basis: 6-311G (5D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 39 basis functions 78 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4385187438 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.66982 -20.66977 -11.50496 -1.56768 -1.51666 Alpha occ. eigenvalues -- -0.79615 -0.74027 -0.73480 -0.73480 -0.53800 Alpha occ. eigenvalues -- -0.53800 Alpha virt. eigenvalues -- 0.17991 0.17991 0.20411 0.43957 0.49264 Alpha virt. eigenvalues -- 0.49264 0.75007 0.82839 0.92197 1.00715 Alpha virt. eigenvalues -- 1.00715 1.16492 1.16492 1.34087 1.66181 Alpha virt. eigenvalues -- 1.81173 2.81418 2.81418 3.50782 5.23240 Alpha virt. eigenvalues -- 5.23240 5.26758 5.36905 5.36905 5.73944 Alpha virt. eigenvalues -- 24.27565 51.39185 51.49064 Condensed to atoms (all electrons): 1 2 3 1 C 4.333806 0.452320 0.452320 2 O 0.452320 7.955584 -0.027126 3 O 0.452320 -0.027126 7.955584 Total atomic charges: 1 1 C 0.761555 2 O -0.380778 3 O -0.380778 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.761555 2 O -0.380778 3 O -0.380778 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 114.9895 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -14.7323 YY= -14.7323 ZZ= -21.9543 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -10.8547 YYYY= -10.8547 ZZZZ= -108.1201 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6182 XXZZ= -18.9839 YYZZ= -18.9839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.843851874379D+01 E-N=-5.595701028155D+02 KE= 1.875824660707D+02 Symmetry AG KE= 1.014453142064D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.745676605725D+00 Symmetry B3G KE= 4.745676605725D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.935615058946D+01 Symmetry B2U KE= 3.644824031664D+00 Symmetry B3U KE= 3.644824031664D+00 Atom 2 needs constant BL= -1.2000000000 but is 1.9399905886 Input z-matrix variables are not compatible with final structure. 1\1\ UBRISTOL-MINERVA\FOpt\RHF\6-311G\C1O2\CHASH\10-Dec-1998\0\\# OPT= CALCFC FREQ RHF/6-311G\\Carbon dioxide\\0,1\C,0.,0.,0.\O,0.,0.,-1.1590 760568\O,0.,0.,1.1590760568\\Version=SGI-G94RevE.2\State=1-SGG\HF=-187 .5662125\RMSD=1.207e-09\RMSF=8.245e-05\Dipole=0.,0.,0.\PG=D*H [O(C1),C *(O1.O1)]\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 37.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 Link1: Proceeding to internal job step number 2. ------------------------------------------- #N Geom=AllCheck Guess=Read RHF/6-311G Freq ------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2/2; 3/5=4,6=6,11=1,25=1,30=1/1,2,3; 4/5=1,7=1/1; 5/5=2/2; 8/6=4,11=11,23=2/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; -------------- Carbon dioxide -------------- Redundant internal coordinates taken from checkpointfile: /work/chash/g94-126352.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. O,0,0.,0.,-1.1590760568 O,0,0.,0.,1.1590760568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1591 calculate D2E/DX2 analyticall! ! R2 R(3,1) 1.1591 calculate D2E/DX2 analyticall! ! A1 L(2,1,3) 180. calculate D2E/DX2 analyticall! ! A2 L(2,1,3) 180. 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 -1.159076 3 8 0.000000 0.000000 1.159076 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.159076 0.000000 3 O 1.159076 2.318152 0.000000 Interatomic angles: O2-C1-O3=180. 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.159076 3 8 0.000000 0.000000 -1.159076 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7592998 11.7592998 Isotopes: C-12,O-16,O-16 Standard basis: 6-311G (5D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 39 basis functions 78 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4385187438 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.895D-03 Initial guess read from the checkpoint file: /work/chash/g94-126352.chk Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 723620. SCF Done: E(RHF) = -187.566212489 A.U. after 1 cycles Convg = 0.1351D-09 -V/T = 1.9999 S**2 = 0.0000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 39 NOA= 11 NOB= 11 NVA= 28 NVB= 28 Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 706127. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. G2DrvN: can do 3 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 706140. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 65 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 -0.0008 11.4840 11.4840 648.8684 Low frequencies --- 648.8684 1397.4490 2337.2655 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 -- 648.8684 648.8684 1397.4490 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1944 3.1944 18.4037 IR Inten -- 69.0849 69.0849 0.0000 Raman Activ -- 0.0000 0.0000 12.0013 Depolar -- 0.0000 0.0000 0.1778 Atom AN X Y Z X Y Z X Y Z 1 6 0.88 0.00 0.00 0.00 0.88 0.00 0.00 0.00 0.00 2 8 -0.33 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 0.71 3 8 -0.33 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2337.2655 Red. masses -- 12.8774 Frc consts -- 41.4471 IR Inten -- 977.2441 Raman Activ -- 0.0000 Depolar -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 0.00 0.00 -0.33 3 8 0.00 0.00 -0.33 ------------------- - 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 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 153.47352 153.47352 X 0.00000 0.40340 0.91502 Y 0.00000 0.91502 -0.40340 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS A PROLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURE (KELVIN) 0.56435 ROTATIONAL CONSTANT (GHZ) 11.759300 Zero-point vibrational energy 30100.7 (Joules/Mol) 7.19425 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 933.57 933.57 2010.61 3362.78 (KELVIN) Zero-point correction= 0.011465 (Hartree/Particle) Thermal correction to Energy= 0.014103 Thermal correction to Enthalpy= 0.015047 Thermal correction to Gibbs Free Energy= -0.009234 Sum of electronic and zero-point Energies= -187.554748 Sum of electronic and thermal Energies= -187.552110 Sum of electronic and thermal Enthalpies= -187.551165 Sum of electronic and thermal Free Energies= -187.575446 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 8.850 6.938 51.103 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 37.270 ROTATIONAL 0.592 1.987 13.069 VIBRATIONAL 7.368 1.970 0.764 Q LOG10(Q) LN(Q) TOTAL BOT 0.176704D+05 4.247247 9.689163 TOTAL V=0 0.331619D+10 9.520639 21.831597 VIB (BOT) 0.583318D-05 -5.234095 -12.051949 VIB (V=0) 0.109471D+01 0.039297 0.090485 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.114680D+08 7.059489 16.255074 ROTATIONAL 0.264152D+03 2.421853 5.576523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.000174912 3 8 0.000000000 0.000000000 -0.000174912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174912 RMS 0.000082454 Internal Forces: Max 0.000174912 RMS 0.000123682 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: R1 R2 A1 A2 R1 1.04205 R2 0.14003 1.04205 A1 0.00000 0.00000 0.16657 A2 0.00000 0.00000 0.00000 0.16657 Eigenvalues --- 0.16657 0.16657 0.90202 1.18208 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19034 -0.00017 0.00000 -0.00015 -0.00015 2.19019 R2 2.19034 -0.00017 0.00000 -0.00015 -0.00015 2.19019 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.588182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1591 -DE/DX = -0.0002 ! ! R2 R(3,1) 1.1591 -DE/DX = -0.0002 ! ! A1 L(2,1,3) 180. -DE/DX = 0. ! ! A2 L(2,1,3) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.66982 -20.66977 -11.50496 -1.56768 -1.51666 Alpha occ. eigenvalues -- -0.79615 -0.74027 -0.73480 -0.73480 -0.53800 Alpha occ. eigenvalues -- -0.53800 Alpha virt. eigenvalues -- 0.17991 0.17991 0.20411 0.43957 0.49264 Alpha virt. eigenvalues -- 0.49264 0.75007 0.82839 0.92197 1.00715 Alpha virt. eigenvalues -- 1.00715 1.16492 1.16492 1.34087 1.66181 Alpha virt. eigenvalues -- 1.81173 2.81418 2.81418 3.50782 5.23240 Alpha virt. eigenvalues -- 5.23240 5.26758 5.36905 5.36905 5.73944 Alpha virt. eigenvalues -- 24.27565 51.39185 51.49064 Condensed to atoms (all electrons): 1 2 3 1 C 4.333806 0.452320 0.452320 2 O 0.452320 7.955584 -0.027126 3 O 0.452320 -0.027126 7.955584 Total atomic charges: 1 1 C 0.761555 2 O -0.380778 3 O -0.380778 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.761555 2 O -0.380778 3 O -0.380778 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 114.9895 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -14.7323 YY= -14.7323 ZZ= -21.9543 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -10.8547 YYYY= -10.8547 ZZZZ= -108.1201 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6182 XXZZ= -18.9839 YYZZ= -18.9839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.843851874379D+01 E-N=-5.595701028030D+02 KE= 1.875824660638D+02 Symmetry AG KE= 1.014453142087D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.745676602512D+00 Symmetry B3G KE= 4.745676602512D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.935615059106D+01 Symmetry B2U KE= 3.644824029474D+00 Symmetry B3U KE= 3.644824029474D+00 Exact polarizability: 6.036 0.000 6.036 0.000 0.000 22.586 Approx polarizability: 4.621 0.000 4.621 0.000 0.000 26.068 1\1\ UBRISTOL-MINERVA\Freq\RHF\6-311G\C1O2\CHASH\10-Dec-1998\0\\#N GEO M=ALLCHECK GUESS=READ RHF/6-311G FREQ\\Carbon dioxide\\0,1\C,0.,0.,0.\ O,0.,0.,-1.1590760568\O,0.,0.,1.1590760568\\Version=SGI-G94RevE.2\Stat e=1-SGG\HF=-187.5662125\RMSD=1.351e-10\RMSF=8.245e-05\Dipole=0.,0.,0.\ DipoleDeriv=0.7863818,0.,0.,0.,0.7863818,0.,0.,0.,2.9576262,-0.3931909 ,0.,0.,0.,-0.3931909,0.,0.,0.,-1.4788131,-0.3931909,0.,0.,0.,-0.393190 9,0.,0.,0.,-1.4788131\Polar=6.0361003,0.,6.0361003,0.,0.,22.586335\Pol arDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,-3.7780119,0.,0.,0.,0.,0.,0.,-3.7780119,0.,-1.5820179,0.,-1.5820179,0 .,0.,-9.4291599,0.,0.,0.,3.7780119,0.,0.,0.,0.,0.,0.,3.7780119,0.,1.58 20179,0.,1.5820179,0.,0.,9.4291599\HyperPolar=0.,0.,0.,0.,0.,0.,0.,0., 0.,0.\PG=D*H [O(C1),C*(O1.O1)]\NImag=0\\0.13904189,0.,0.13904189,0.,0. ,1.80404949,-0.06952094,0.,0.,0.03480039,0.,-0.06952094,0.,0.,0.034800 39,0.,0.,-0.90202474,0.,0.,1.04205028,-0.06952094,0.,0.,0.03472056,0., 0.,0.03480039,0.,-0.06952094,0.,0.,0.03472056,0.,0.,0.03480039,0.,0.,- 0.90202474,0.,0.,-0.14002554,0.,0.,1.04205028\\0.,0.,0.,0.,0.,-0.00017 491,0.,0.,0.00017491\\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 24.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94