Entering Gaussian System, Link 0=g03 Input=i0004.gjf Output=i0004.log Initial command: l1.exe .\gxx.inp i0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- Carbon Monoxide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.65025 O 0. 0. 0.48769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650253 2 8 0 0.000000 0.000000 0.487690 --------------------------------------------------------------------- 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 -0.650253 2 8 0 0.000000 0.000000 0.487690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9235465 56.9235465 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 -1.228800646925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 -1.228800646925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 -1.228800646925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 -1.228800646925 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 0.921600485194 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 0.921600485194 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 0.921600485194 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 0.921600485194 0.8000000000D+00 0.1000000000D+01 There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214168199 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 16 2 6 6 NBsUse= 30 1.00D-06 NBFU= 16 2 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 588756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -113.309454336 A.U. after 11 cycles Convg = 0.2953D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 538677. There are 9 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46742 Alpha occ. eigenvalues -- -0.46742 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74922 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94252 1.94253 2.39577 2.59904 2.59904 Alpha virt. eigenvalues -- 2.94964 3.67314 3.90055 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (PI)--O EIGENVALUES -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46742 1 1 C 1S 0.00005 0.99281 -0.11556 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.56457 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00130 0.00030 -0.17830 0.48997 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00104 0.01131 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PI)--O (SG)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.46742 -0.37145 -0.02178 -0.02178 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27414 0.00000 0.00000 0.07763 3 2PX 0.00000 0.00000 0.55244 0.00000 0.00000 4 2PY 0.31546 0.00000 0.00000 0.55244 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61930 0.00000 0.00000 -2.06865 7 3PX 0.00000 0.00000 0.60167 0.00000 0.00000 8 3PY 0.12737 0.00000 0.00000 0.60167 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676 10 4XX 0.00000 0.00550 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00550 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 21 3S 0.00000 -0.00317 0.00000 0.00000 2.27732 22 3PX 0.00000 0.00000 -0.43446 0.00000 0.00000 23 3PY 0.33951 0.00000 0.00000 -0.43446 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000 30 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 0.51174 0.51174 0.57521 0.74922 0.79954 1 1 C 1S 0.00000 0.00000 0.05203 -0.04717 0.07188 2 2S 0.00000 0.00000 -1.09144 0.99998 0.34656 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89302 -0.16366 6 3S 0.00000 0.00000 1.55222 -0.43497 -0.02482 7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48015 0.12579 10 4XX 0.00000 0.00000 -0.09598 0.09158 -0.07827 11 4YY 0.00000 0.00000 -0.09598 0.09158 -0.07827 12 4ZZ 0.00000 0.00000 -0.06294 -0.07343 0.29533 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 17 2S 0.00000 0.00000 -0.13245 -0.29074 -0.42318 18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22390 -0.77964 21 3S 0.00000 0.00000 -0.08489 0.07794 0.64614 22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33979 0.75924 1.07149 25 4XX 0.00000 0.00000 -0.02700 -0.12484 -0.14726 26 4YY 0.00000 0.00000 -0.02700 -0.12484 -0.14726 27 4ZZ 0.00000 0.00000 -0.06632 0.16303 -0.33601 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08262 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08262 0.00000 0.00000 0.00000 16 17 18 19 20 (PI)--V (PI)--V (SG)--V (DLTA)-- (DLTA)-- EIGENVALUES -- 0.91633 0.91633 1.37166 1.47906 1.47907 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11636 0.00000 0.00000 3 2PX 0.11302 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.11302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14406 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08708 0.00000 0.00000 7 3PX -0.59890 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59890 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95228 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11166 0.60647 0.00000 11 4YY 0.00000 0.00000 0.11166 -0.60647 0.00000 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.70028 14 4XZ -0.06035 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.06035 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 18 2PX -0.92528 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24812 0.00000 0.00000 21 3S 0.00000 0.00000 5.71714 0.00000 0.00000 22 3PX 1.31436 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.31436 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.53015 0.00000 26 4YY 0.00000 0.00000 -0.35779 -0.53015 0.00000 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.61217 29 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 21 22 23 24 25 (PI)--V (PI)--V (DLTA)-- (DLTA)-- (SG)--V EIGENVALUES -- 1.54042 1.54042 1.94252 1.94253 2.39577 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07167 3 2PX 0.00000 -0.27686 0.00000 0.00000 0.00000 4 2PY -0.27686 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13353 6 3S 0.00000 0.00000 0.00000 0.00000 0.14991 7 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 8 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21988 10 4XX 0.00000 0.00000 -0.63342 0.00000 -0.71058 11 4YY 0.00000 0.00000 0.63342 0.00000 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 0.00000 -0.73142 0.00000 14 4XZ 0.00000 0.62785 0.00000 0.00000 0.00000 15 4YZ 0.62785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75004 18 2PX 0.00000 -0.18012 0.00000 0.00000 0.00000 19 2PY -0.18012 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900 21 3S 0.00000 0.00000 0.00000 0.00000 0.59038 22 3PX 0.00000 -0.05717 0.00000 0.00000 0.00000 23 3PY -0.05717 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50964 25 4XX 0.00000 0.00000 0.69855 0.00000 -0.27887 26 4YY 0.00000 0.00000 -0.69855 0.00000 -0.27887 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.00000 0.80661 0.00000 29 4XZ 0.00000 -0.57754 0.00000 0.00000 0.00000 30 4YZ -0.57754 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 2.59904 2.59904 2.94964 3.67314 3.90055 1 1 C 1S 0.00000 0.00000 -0.12030 -0.02169 -0.45279 2 2S 0.00000 0.00000 -1.69691 -0.13845 3.01644 3 2PX 0.00000 0.34936 0.00000 0.00000 0.00000 4 2PY 0.34936 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55297 0.05324 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07147 0.46833 7 3PX 0.00000 0.31119 0.00000 0.00000 0.00000 8 3PY 0.31119 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22546 -0.15062 10 4XX 0.00000 0.00000 0.31456 0.03801 -1.65962 11 4YY 0.00000 0.00000 0.31456 0.03801 -1.65962 12 4ZZ 0.00000 0.00000 -0.76320 0.08272 -2.12686 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06915 0.00000 0.00000 0.00000 15 4YZ 1.06915 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03551 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52968 -0.20873 0.18551 18 2PX 0.00000 -0.06711 0.00000 0.00000 0.00000 19 2PY -0.06711 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49230 0.25512 -0.32537 21 3S 0.00000 0.00000 3.02343 5.82703 0.32576 22 3PX 0.00000 -0.54561 0.00000 0.00000 0.00000 23 3PY -0.54561 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37216 25 4XX 0.00000 0.00000 -0.66262 -1.82489 -0.02982 26 4YY 0.00000 0.00000 -0.66262 -1.82489 -0.02982 27 4ZZ 0.00000 0.00000 1.62790 -1.55565 0.23993 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09013 0.00000 0.00000 0.00000 30 4YZ 1.09013 0.00000 0.00000 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07246 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11190 0.00000 0.00000 0.05969 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87625 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03971 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17385 0.00000 0.00000 0.00241 -0.00473 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.07450 0.00000 0.00000 -0.03370 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 0.00077 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70451 21 3S -0.22291 0.55569 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66239 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17798 0.00000 0.00000 0.15462 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04552 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87625 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03971 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10323 0.00000 0.00000 0.00155 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70451 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66239 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15462 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36008 4 2PY 0.36008 5 2PZ 0.83709 6 3S 1.00653 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11103 10 4XX -0.02038 11 4YY -0.02038 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02131 15 4YZ 0.02131 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91402 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251701 0.573913 2 O 0.573913 7.600473 Mulliken atomic charges: 1 1 C 0.174386 2 O -0.174386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174386 2 O -0.174386 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.223137 2 O -0.223137 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.223137 2 O -0.223137 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39.4005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7300 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4991 YYZZ= -6.4991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232141681989D+01 E-N=-3.103253519155D+02 KE= 1.123290065127D+02 Symmetry A1 KE= 1.042143563595D+02 Symmetry A2 KE=-5.987012161447D-51 Symmetry B1 KE= 4.057325076639D+00 Symmetry B2 KE= 4.057325076639D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -19.25805 29.02826 2 (SG)--O -10.30433 15.88416 3 (SG)--O -1.15790 2.88385 4 (SG)--O -0.57004 2.66038 5 (PI)--O -0.46742 2.02866 6 (PI)--O -0.46742 2.02866 7 (SG)--O -0.37145 1.65052 8 (PI)--V -0.02178 1.82596 9 (PI)--V -0.02178 1.82596 10 (SG)--V 0.26241 1.17536 11 (PI)--V 0.51174 1.93760 12 (PI)--V 0.51174 1.93760 13 (SG)--V 0.57521 1.92964 14 (SG)--V 0.74922 3.12215 15 (SG)--V 0.79954 3.04835 16 (PI)--V 0.91633 3.37312 17 (PI)--V 0.91633 3.37312 18 (SG)--V 1.37166 2.58774 19 (DLTA)--V 1.47906 2.60045 20 (DLTA)--V 1.47907 2.60045 21 (PI)--V 1.54042 2.90504 22 (PI)--V 1.54042 2.90504 23 (DLTA)--V 1.94252 3.07462 24 (DLTA)--V 1.94253 3.07462 25 (SG)--V 2.39577 4.72833 26 (PI)--V 2.59904 3.88085 27 (PI)--V 2.59904 3.88085 28 (SG)--V 2.94964 5.33356 29 (SG)--V 3.67314 10.33769 30 (SG)--V 3.90055 9.74203 Total kinetic energy from orbitals= 1.123290065127D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.607 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000000106 2 8 0.000000000 0.000000000 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000106 RMS 0.000000061 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 3) 0.000000( 5) 2 O 0.000000( 2) 0.000000( 4) 0.000000( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000000106 RMS 0.000000061 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214168199 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 22.3214168199 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 588725. SCF Done: E(RB+HF-LYP) = -113.309468586 A.U. after 7 cycles Convg = 0.5762D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 538533. CalDSu exits because no D1Ps are significant. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25806 -10.30434 -1.15790 -0.57005 -0.46743 Alpha occ. eigenvalues -- -0.46742 -0.37146 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26240 0.51170 0.51174 Alpha virt. eigenvalues -- 0.57525 0.74922 0.79953 0.91633 0.91634 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94252 1.94253 2.39577 2.59904 2.59904 Alpha virt. eigenvalues -- 2.94964 3.67314 3.90055 Condensed to atoms (all electrons): 1 2 1 C 5.251735 0.573886 2 O 0.573886 7.600493 Mulliken atomic charges: 1 1 C 0.174379 2 O -0.174379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174379 2 O -0.174379 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.223179 2 O -0.223179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.223179 2 O -0.223179 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39.4006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0383 Y= 0.0000 Z= 0.0599 Tot= 0.0711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8674 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0201 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6894 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0201 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0397 YYY= 0.0000 ZZZ= 5.7299 XYY= -0.0132 XXY= 0.0000 XXZ= 1.0710 XZZ= -0.0353 YZZ= 0.0000 YYZ= 1.0710 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8300 YYYY= -7.8299 ZZZZ= -34.3625 XXXY= 0.0000 XXXZ= 0.0227 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0357 ZZZY= 0.0000 XXYY= -2.6100 XXZZ= -6.4992 YYZZ= -6.4991 XXYZ= 0.0000 YYXZ= 0.0076 ZZXY= 0.0000 N-N= 2.232141681989D+01 E-N=-3.103253178760D+02 KE= 1.123289855920D+02 Exact polarizability: 7.981 0.000 7.981 0.005 0.000 12.607 Approx polarizability: 11.027 0.000 11.027 0.027 0.000 23.210 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020578 0.000000000 -0.000000958 2 8 -0.000020578 0.000000000 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020578 RMS 0.000011893 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214168199 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 22.3214168199 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 588725. SCF Done: E(RB+HF-LYP) = -113.309468586 A.U. after 7 cycles Convg = 0.5762D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 538533. CalDSu exits because no D1Ps are significant. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25806 -10.30434 -1.15790 -0.57005 -0.46743 Alpha occ. eigenvalues -- -0.46742 -0.37146 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26240 0.51170 0.51174 Alpha virt. eigenvalues -- 0.57525 0.74922 0.79953 0.91633 0.91634 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94252 1.94253 2.39577 2.59904 2.59904 Alpha virt. eigenvalues -- 2.94964 3.67314 3.90055 Condensed to atoms (all electrons): 1 2 1 C 5.251735 0.573886 2 O 0.573886 7.600493 Mulliken atomic charges: 1 1 C 0.174379 2 O -0.174379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174379 2 O -0.174379 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.223179 2 O -0.223179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.223179 2 O -0.223179 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39.4006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0383 Z= 0.0599 Tot= 0.0711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8674 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6894 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0397 ZZZ= 5.7299 XYY= 0.0000 XXY= -0.0132 XXZ= 1.0710 XZZ= 0.0000 YZZ= -0.0353 YYZ= 1.0710 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8299 YYYY= -7.8300 ZZZZ= -34.3625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0227 ZZZX= 0.0000 ZZZY= 0.0357 XXYY= -2.6100 XXZZ= -6.4991 YYZZ= -6.4992 XXYZ= 0.0076 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232141681989D+01 E-N=-3.103253178760D+02 KE= 1.123289855920D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.005 12.607 Approx polarizability: 11.027 0.000 11.027 0.000 0.027 23.210 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000020578 -0.000000958 2 8 0.000000000 -0.000020578 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020578 RMS 0.000011893 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214168199 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 22.3214168199 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 588725. SCF Done: E(RB+HF-LYP) = -113.309432317 A.U. after 7 cycles Convg = 0.9770D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 538533. CalDSu exits because no D1Ps are significant. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25725 -10.30360 -1.15745 -0.57027 -0.46708 Alpha occ. eigenvalues -- -0.46708 -0.36935 Alpha virt. eigenvalues -- -0.02043 -0.02043 0.26440 0.51354 0.51354 Alpha virt. eigenvalues -- 0.57835 0.74903 0.79817 0.91591 0.91591 Alpha virt. eigenvalues -- 1.37248 1.47975 1.47975 1.54107 1.54107 Alpha virt. eigenvalues -- 1.94303 1.94303 2.39704 2.59959 2.59959 Alpha virt. eigenvalues -- 2.94914 3.67307 3.90200 Condensed to atoms (all electrons): 1 2 1 C 5.249447 0.569785 2 O 0.569785 7.610982 Mulliken atomic charges: 1 1 C 0.180768 2 O -0.180768 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.180768 2 O -0.180768 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.231679 2 O -0.231679 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.231679 2 O -0.231679 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39.3760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8648 YY= -9.8648 ZZ= -11.9077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6810 YY= 0.6810 ZZ= -1.3619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.6062 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0467 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0467 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8231 YYYY= -7.8231 ZZZZ= -34.2336 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6077 XXZZ= -6.4841 YYZZ= -6.4841 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232141681989D+01 E-N=-3.103364711472D+02 KE= 1.123315366764D+02 Exact polarizability: 7.985 0.000 7.985 0.000 0.000 12.575 Approx polarizability: 11.040 0.000 11.040 0.000 0.000 23.103 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.001322928 2 8 0.000000000 0.000000000 0.001322928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322928 RMS 0.000763793 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214168199 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 22.3214168199 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 588725. SCF Done: E(RB+HF-LYP) = -113.309521375 A.U. after 7 cycles Convg = 0.9827D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 538533. CalDSu exits because no D1Ps are significant. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 9.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25888 -10.30508 -1.15836 -0.56984 -0.46778 Alpha occ. eigenvalues -- -0.46778 -0.37356 Alpha virt. eigenvalues -- -0.02313 -0.02313 0.26039 0.50994 0.50994 Alpha virt. eigenvalues -- 0.57209 0.74934 0.80096 0.91675 0.91675 Alpha virt. eigenvalues -- 1.37084 1.47837 1.47837 1.53976 1.53976 Alpha virt. eigenvalues -- 1.94202 1.94202 2.39451 2.59849 2.59849 Alpha virt. eigenvalues -- 2.95013 3.67321 3.89909 Condensed to atoms (all electrons): 1 2 1 C 5.254055 0.577957 2 O 0.577957 7.590031 Mulliken atomic charges: 1 1 C 0.167988 2 O -0.167988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.167988 2 O -0.167988 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.214631 2 O -0.214631 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.214631 2 O -0.214631 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39.4255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8699 YY= -9.8699 ZZ= -11.9640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6980 YY= 0.6980 ZZ= -1.3961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8543 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0953 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0953 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8367 YYYY= -7.8367 ZZZZ= -34.4928 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6122 XXZZ= -6.5143 YYZZ= -6.5143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232141681989D+01 E-N=-3.103141306345D+02 KE= 1.123264455682D+02 Exact polarizability: 7.976 0.000 7.976 0.000 0.000 12.638 Approx polarizability: 11.014 0.000 11.014 0.000 0.000 23.318 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.001289773 2 8 0.000000000 0.000000000 -0.001289773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289773 RMS 0.000744651 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.4864899575D-13 Isotropic polarizability= 9.52 Bohr**3. 1 2 3 1 0.798072D+01 2 0.000000D+00 0.798072D+01 3 0.000000D+00 0.000000D+00 0.126066D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 9.9377299231D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 5 D= 4.7547966189D-05 Max difference in off-diagonal hyperpolarizabilities= 4.1349667332D-05 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.239885D+01 2 0.000000D+00 0.239885D+01 3 0.000000D+00 0.000000D+00 -0.166781D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0013 -0.0013 18.7824 18.7824 2208.6320 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3748105 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -5.0043498 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2208.6320 Red. masses -- 13.4388 Frc consts -- 38.6239 IR Inten -- 67.9400 Raman Activ -- 12.0609 Depolar (P) -- 0.2788 Depolar (U) -- 0.4361 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 31.70465 31.70465 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) 2.73190 Rotational constant (GHZ): 56.923546 Zero-point vibrational energy 13210.6 (Joules/Mol) 3.15740 (Kcal/Mol) Vibrational temperatures: 3177.73 (Kelvin) Zero-point correction= 0.005032 (Hartree/Particle) Thermal correction to Energy= 0.007392 Thermal correction to Enthalpy= 0.008337 Thermal correction to Gibbs Free Energy= -0.014107 Sum of electronic and zero-point Energies= -113.304423 Sum of electronic and thermal Energies= -113.302062 Sum of electronic and thermal Enthalpies= -113.301118 Sum of electronic and thermal Free Energies= -113.323561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.639 4.973 47.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.312 Vibrational 3.158 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.308084D+07 6.488669 14.940712 Total V=0 0.635411D+09 8.803055 20.269783 Vib (Bot) 0.484869D-02 -2.314376 -5.329047 Vib (V=0) 0.100002D+01 0.000010 0.000024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.109137D+03 2.037971 4.692601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000000106 2 8 0.000000000 0.000000000 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000106 RMS 0.000000061 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 3) 0.000000( 5) 2 O 0.000000( 2) 0.000000( 4) 0.000000( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000000106 RMS 0.000000061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00009 Y1 0.00000 0.00009 Z1 0.00000 0.00000 1.26567 X2 -0.00009 0.00000 0.00000 0.00009 Y2 0.00000 -0.00009 0.00000 0.00000 0.00009 Z2 0.00000 0.00000 -1.26567 0.00000 0.00000 Z2 Z2 1.26567 Eigenvalues --- 2.51837 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. 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) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.22880 0.00000 0.00000 0.00000 0.00000 -1.22880 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.92160 0.00000 0.00000 0.00000 0.00000 0.92160 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=-4.399166D-15 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1O1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Carbon Monoxide||0,1|C,0.,0.,-0.650 2532959|O,0.,0.,0.4876899719||Version=x86-Win32-G03RevB.04|State=1-SG| HF=-113.3094543|RMSD=2.953e-009|RMSF=6.093e-008|Dipole=0.,0.,0.0235537 |DipoleDeriv=-0.0109154,0.,0.,0.,-0.0109154,0.,0.,0.,0.6912404,0.01091 54,0.,0.,0.,0.0109154,0.,0.,0.,-0.6912404|Polar=7.9807213,0.,7.9807213 ,0.,0.,12.606643|PolarDeriv=0.,0.,0.,-2.1511302,0.,0.,0.,0.,0.,0.,-2.1 511302,0.,-0.474894,0.,-0.474894,0.,0.,-9.2292188,0.,0.,0.,2.1511302,0 .,0.,0.,0.,0.,0.,2.1511302,0.,0.474894,0.,0.474894,0.,0.,9.2292188|Hyp erPolar=0.,0.,0.,0.,2.3988454,0.,2.3988454,0.,0.,-16.6780535|PG=C*V [C *(C1O1)]|NImag=0||0.00009153,0.,0.00009153,0.,0.,1.26567497,-0.0000915 3,0.,0.,0.00009153,0.,-0.00009153,0.,0.,0.00009153,0.,0.,-1.26567497,0 .,0.,1.26567497||0.,0.,0.00000011,0.,0.,-0.00000011|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:18:41 2010.