Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3668. 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 12-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; ------------------- Formaldehyde(H2C=O) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.52909 O 0. 0. 0.6776 H 0.93824 0. -1.12316 H -0.93824 0. -1.12316 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 -0.529086 2 8 0 0.000001 0.000000 0.677605 3 1 0 0.938237 0.000000 -1.123163 4 1 0 -0.938242 0.000000 -1.123160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206690 0.000000 3 H 1.110503 2.030529 0.000000 4 H 1.110505 2.030530 1.876479 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 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 -0.529086 0.000000 2 8 0 0.000000 0.677605 0.000000 3 1 0 0.938238 -1.123162 0.000000 4 1 0 -0.938241 -1.123161 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 284.8227850 38.6347860 34.0201260 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 -0.999827164891 0.000000000000 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 -0.999827164891 0.000000000000 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 -0.999827164891 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 -0.999827164891 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 1.280487164816 0.000000000000 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 1.280487164816 0.000000000000 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 1.280487164816 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 1.280487164816 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 1.773013031633 -2.122468168442 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 1.773013031633 -2.122468168442 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.773017979909 -2.122466160741 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.773017979909 -2.122466160741 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2197407193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 26 8 NBsUse= 34 1.00D-06 NBFU= 26 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-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 (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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= 681309. 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) = -114.500472387 A.U. after 12 cycles Convg = 0.1550D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607806. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 6 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 9.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 67 with in-core refinement. Isotropic polarizability for W= 0.000000 13.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16973 -10.28909 -1.06073 -0.63750 -0.49537 Alpha occ. eigenvalues -- -0.44947 -0.39912 -0.26848 Alpha virt. eigenvalues -- -0.04215 0.10119 0.18199 0.21874 0.50660 Alpha virt. eigenvalues -- 0.62333 0.62705 0.69367 0.81395 0.83721 Alpha virt. eigenvalues -- 0.89044 0.96011 1.05922 1.37724 1.50581 Alpha virt. eigenvalues -- 1.51000 1.68187 1.84983 1.93133 2.12613 Alpha virt. eigenvalues -- 2.27915 2.54089 2.65625 2.91056 3.68297 Alpha virt. eigenvalues -- 4.05542 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -19.16973 -10.28909 -1.06073 -0.63750 -0.49537 1 1 C 1S 0.00003 0.99275 -0.11656 -0.16389 0.00000 2 2S 0.00056 0.04866 0.22609 0.34307 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44502 4 2PY -0.00007 0.00096 0.18861 -0.22238 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00259 -0.00774 0.09263 0.32760 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.16167 8 3PY -0.00197 0.00172 -0.01433 -0.08772 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00965 -0.01715 0.01724 0.00000 11 4YY -0.00085 -0.00861 0.02625 -0.01374 0.00000 12 4ZZ 0.00000 -0.00992 -0.01977 -0.01254 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00828 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 0.99282 -0.00022 -0.19629 0.08721 0.00000 17 2S 0.02595 0.00015 0.43562 -0.19904 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.28641 19 2PY -0.00123 0.00004 -0.16600 -0.10138 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01221 -0.00141 0.37023 -0.25085 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.15060 23 3PY -0.00118 0.00162 -0.04599 -0.05530 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00792 0.00008 -0.00867 0.00101 0.00000 26 4YY -0.00741 -0.00042 0.01157 0.01361 0.00000 27 4ZZ -0.00796 0.00021 -0.00312 -0.00108 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.02279 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00006 -0.00039 0.02750 0.18004 0.19482 32 2S -0.00018 0.00215 -0.00842 0.06788 0.13529 33 4 H 1S 0.00006 -0.00039 0.02750 0.18004 -0.19482 34 2S -0.00018 0.00215 -0.00842 0.06788 -0.13529 6 7 8 9 10 (A')--O (A")--O (A')--O (A")--V (A')--V EIGENVALUES -- -0.44947 -0.39912 -0.26848 -0.04215 0.10119 1 1 C 1S 0.02963 0.00000 0.00000 0.00000 -0.13213 2 2S -0.08695 0.00000 0.00000 0.00000 0.22254 3 2PX 0.00000 0.00000 -0.14968 0.00000 0.00000 4 2PY -0.36167 0.00000 0.00000 0.00000 -0.24808 5 2PZ 0.00000 0.35987 0.00000 0.49669 0.00000 6 3S -0.02561 0.00000 0.00000 0.00000 1.84822 7 3PX 0.00000 0.00000 0.03223 0.00000 0.00000 8 3PY -0.08309 0.00000 0.00000 0.00000 -0.62036 9 3PZ 0.00000 0.20872 0.00000 0.58355 0.00000 10 4XX 0.01917 0.00000 0.00000 0.00000 -0.01444 11 4YY -0.00564 0.00000 0.00000 0.00000 -0.01073 12 4ZZ 0.00655 0.00000 0.00000 0.00000 0.00040 13 4XY 0.00000 0.00000 0.05349 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02778 0.00000 -0.03196 0.00000 16 2 O 1S -0.08666 0.00000 0.00000 0.00000 0.00606 17 2S 0.17114 0.00000 0.00000 0.00000 -0.01941 18 2PX 0.00000 0.00000 0.58479 0.00000 0.00000 19 2PY 0.52291 0.00000 0.00000 0.00000 0.08218 20 2PZ 0.00000 0.50921 0.00000 -0.44183 0.00000 21 3S 0.41139 0.00000 0.00000 0.00000 0.00280 22 3PX 0.00000 0.00000 0.41819 0.00000 0.00000 23 3PY 0.25883 0.00000 0.00000 0.00000 0.08578 24 3PZ 0.00000 0.31378 0.00000 -0.46459 0.00000 25 4XX -0.00369 0.00000 0.00000 0.00000 -0.00755 26 4YY -0.03799 0.00000 0.00000 0.00000 0.00245 27 4ZZ -0.00148 0.00000 0.00000 0.00000 0.00498 28 4XY 0.00000 0.00000 -0.01838 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.03338 0.00000 0.00074 0.00000 31 3 H 1S 0.08069 0.00000 -0.18297 0.00000 -0.09491 32 2S 0.08041 0.00000 -0.28410 0.00000 -1.35024 33 4 H 1S 0.08069 0.00000 0.18297 0.00000 -0.09491 34 2S 0.08041 0.00000 0.28410 0.00000 -1.35025 11 12 13 14 15 (A')--V (A')--V (A")--V (A')--V (A')--V EIGENVALUES -- 0.18199 0.21874 0.50660 0.62333 0.62705 1 1 C 1S 0.00000 0.04847 0.00000 -0.08010 0.00000 2 2S 0.00000 -0.00787 0.00000 -0.43491 0.00003 3 2PX -0.54224 0.00000 0.00000 -0.00004 -0.75247 4 2PY 0.00000 -0.12474 0.00000 0.63221 -0.00004 5 2PZ 0.00000 0.00000 -1.02716 0.00000 0.00000 6 3S -0.00001 -1.59455 0.00000 1.51409 -0.00009 7 3PX -1.33755 0.00001 0.00000 0.00014 2.27702 8 3PY 0.00000 -1.99222 0.00000 -1.07458 0.00006 9 3PZ 0.00000 0.00000 1.16772 0.00000 0.00000 10 4XX 0.00000 -0.02179 0.00000 -0.16017 0.00001 11 4YY 0.00000 0.01679 0.00000 -0.12704 0.00001 12 4ZZ 0.00000 -0.01054 0.00000 0.09502 -0.00001 13 4XY 0.00428 0.00000 0.00000 0.00000 0.05747 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01898 0.00000 0.00000 16 2 O 1S 0.00000 -0.11281 0.00000 0.02823 0.00000 17 2S 0.00000 0.08717 0.00000 -0.29759 0.00002 18 2PX 0.17941 0.00000 0.00000 -0.00002 -0.37038 19 2PY 0.00000 -0.19061 0.00000 0.17391 -0.00001 20 2PZ 0.00000 0.00000 -0.03895 0.00000 0.00000 21 3S 0.00001 2.19957 0.00000 0.40438 -0.00002 22 3PX 0.37876 0.00000 0.00000 -0.00001 -0.20500 23 3PY 0.00000 -0.89856 0.00000 0.20904 -0.00001 24 3PZ 0.00000 0.00000 -0.12218 0.00000 0.00000 25 4XX 0.00000 -0.07846 0.00000 -0.09989 0.00001 26 4YY 0.00000 -0.00483 0.00000 0.00958 0.00000 27 4ZZ 0.00000 -0.07597 0.00000 -0.06032 0.00000 28 4XY 0.01033 0.00000 0.00000 0.00000 0.03022 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07316 0.00000 0.00000 31 3 H 1S 0.01869 0.01262 0.00000 -0.55372 -0.31353 32 2S 1.55998 -0.21105 0.00000 -0.25254 -0.93528 33 4 H 1S -0.01869 0.01262 0.00000 -0.55368 0.31360 34 2S -1.55998 -0.21103 0.00000 -0.25243 0.93531 16 17 18 19 20 (A')--V (A')--V (A')--V (A')--V (A")--V EIGENVALUES -- 0.69367 0.81395 0.83721 0.89044 0.96011 1 1 C 1S 0.02752 0.00000 0.06248 0.00363 0.00000 2 2S -0.89372 0.00001 -0.32531 -1.46714 0.00000 3 2PX 0.00000 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0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00223 31 3 H 1S -0.00001 0.00000 0.00004 0.00000 0.00000 32 2S -0.00062 -0.00003 -0.00021 0.00000 0.00000 33 4 H 1S -0.00001 0.00000 0.00004 0.00000 0.00000 34 2S -0.00062 -0.00003 -0.00021 0.00000 0.00000 31 32 33 34 31 3 H 1S 0.22223 32 2S 0.12747 0.22033 33 4 H 1S -0.00078 -0.01514 0.22223 34 2S -0.01514 -0.06375 0.12747 0.22033 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.73253 3 2PX 0.76052 4 2PY 0.74862 5 2PZ 0.44874 6 3S 0.53332 7 3PX 0.26352 8 3PY 0.10730 9 3PZ 0.27978 10 4XX 0.00682 11 4YY 0.01911 12 4ZZ -0.02779 13 4XY 0.04351 14 4XZ 0.00000 15 4YZ 0.01178 16 2 O 1S 1.99274 17 2S 0.92241 18 2PX 1.15950 19 2PY 0.94525 20 2PZ 0.75087 21 3S 0.98638 22 3PX 0.66821 23 3PY 0.39622 24 3PZ 0.49725 25 4XX -0.01288 26 4YY 0.00271 27 4ZZ -0.00456 28 4XY 0.00729 29 4XZ 0.00000 30 4YZ 0.01157 31 3 H 1S 0.53423 32 2S 0.34448 33 4 H 1S 0.53423 34 2S 0.34448 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700216 0.557218 0.331083 0.331083 2 O 0.557218 7.875857 -0.055049 -0.055050 3 H 0.331083 -0.055049 0.697490 -0.094811 4 H 0.331083 -0.055050 -0.094811 0.697491 Mulliken atomic charges: 1 1 C 0.080401 2 O -0.322975 3 H 0.121288 4 H 0.121287 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322975 2 O -0.322975 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684229 2 O -0.534132 3 H -0.075048 4 H -0.075049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534132 2 O -0.534132 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 60.3149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1872 Z= 0.0000 Tot= 2.1872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5061 YY= -11.9287 ZZ= -11.4055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1073 YY= -0.3152 ZZ= 0.2079 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2482 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0649 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.9141 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9942 YYYY= -44.4025 ZZZZ= -9.1928 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1676 XXZZ= -4.7357 YYZZ= -8.9021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121974071935D+01 E-N=-3.308413145114D+02 KE= 1.134839070743D+02 Symmetry A' KE= 1.098488702164D+02 Symmetry A" KE= 3.635036857865D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -19.16973 29.03070 2 (A')--O -10.28909 15.88176 3 (A')--O -1.06073 2.71277 4 (A')--O -0.63750 1.59206 5 (A')--O -0.49537 1.24069 6 (A')--O -0.44947 2.34937 7 (A")--O -0.39912 1.81752 8 (A')--O -0.26848 2.11708 9 (A")--V -0.04215 1.86733 10 (A')--V 0.10119 1.04782 11 (A')--V 0.18199 1.20747 12 (A')--V 0.21874 1.29844 13 (A")--V 0.50660 2.00305 14 (A')--V 0.62333 2.02818 15 (A')--V 0.62705 1.91541 16 (A')--V 0.69367 3.03617 17 (A')--V 0.81395 2.55820 18 (A')--V 0.83721 2.77921 19 (A')--V 0.89044 2.37264 20 (A")--V 0.96011 3.49930 21 (A')--V 1.05922 3.10450 22 (A')--V 1.37724 2.55928 23 (A")--V 1.50581 2.63291 24 (A")--V 1.51000 2.78489 25 (A')--V 1.68187 2.76176 26 (A')--V 1.84983 3.35662 27 (A")--V 1.93133 3.01986 28 (A')--V 2.12613 3.40715 29 (A')--V 2.27915 4.49920 30 (A")--V 2.54089 3.78365 31 (A')--V 2.65625 3.97363 32 (A')--V 2.91056 4.98411 33 (A')--V 3.68297 10.19327 34 (A')--V 4.05542 10.01372 Total kinetic energy from orbitals= 1.134839070743D+02 Exact polarizability: 14.131 0.000 18.361 0.000 0.000 6.763 Approx polarizability: 16.855 0.000 30.944 0.000 0.000 8.963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001024 0.000000000 0.000427097 2 8 0.000000161 0.000000000 -0.000305420 3 1 -0.000122230 0.000000000 -0.000061008 4 1 0.000123093 0.000000000 -0.000060669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427097 RMS 0.000161552 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000000( 5) 0.000427( 9) 2 O 0.000000( 2) 0.000000( 6) -0.000305( 10) 3 H -0.000122( 3) 0.000000( 7) -0.000061( 11) 4 H 0.000123( 4) 0.000000( 8) -0.000061( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000427097 RMS 0.000161552 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2197407193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 31.2197407100 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= 681280. SCF Done: E(RB+HF-LYP) = -114.500497615 A.U. after 8 cycles Convg = 0.4201D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607523. 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. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 13.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16974 -10.28910 -1.06074 -0.63751 -0.49537 Alpha occ. eigenvalues -- -0.44947 -0.39912 -0.26849 Alpha virt. eigenvalues -- -0.04216 0.10108 0.18209 0.21873 0.50659 Alpha virt. eigenvalues -- 0.62328 0.62707 0.69368 0.81386 0.83725 Alpha virt. eigenvalues -- 0.89048 0.96010 1.05922 1.37723 1.50581 Alpha virt. eigenvalues -- 1.50999 1.68186 1.84983 1.93132 2.12613 Alpha virt. eigenvalues -- 2.27914 2.54089 2.65624 2.91056 3.68296 Alpha virt. eigenvalues -- 4.05541 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700383 0.557231 0.326488 0.335465 2 O 0.557231 7.875843 -0.055971 -0.054142 3 H 0.326488 -0.055971 0.711144 -0.094807 4 H 0.335465 -0.054142 -0.094807 0.684101 Mulliken atomic charges: 1 1 C 0.080433 2 O -0.322961 3 H 0.113146 4 H 0.129382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322961 2 O -0.322961 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684268 2 O -0.534120 3 H -0.083214 4 H -0.066935 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534120 2 O -0.534120 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 60.3155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -2.1869 Z= 0.0000 Tot= 2.1880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5065 YY= -11.9290 ZZ= -11.4056 XY= 0.0604 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1072 YY= -0.3153 ZZ= 0.2081 XY= 0.0604 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1550 YYY= 1.2491 ZZZ= 0.0000 XYY= -0.1104 XXY= 0.0655 XXZ= 0.0000 XZZ= -0.0235 YZZ= 0.9142 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9962 YYYY= -44.4042 ZZZZ= -9.1929 XXXY= 0.1634 XXXZ= 0.0000 YYYX= 0.1607 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1687 XXZZ= -4.7359 YYZZ= -8.9023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0218 N-N= 3.121974071000D+01 E-N=-3.308412125068D+02 KE= 1.134838949461D+02 Exact polarizability: 14.132 -0.098 18.362 0.000 0.000 6.763 Approx polarizability: 16.856 -0.151 30.946 0.000 0.000 8.963 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001644515 0.000444221 0.000000000 2 8 0.000805923 -0.000311641 0.000000000 3 1 0.000309864 -0.000271976 0.000000000 4 1 0.000528728 0.000139395 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644515 RMS 0.000585759 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2197407193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 31.2197407287 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= 681280. SCF Done: E(RB+HF-LYP) = -114.500497619 A.U. after 8 cycles Convg = 0.4200D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607523. 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. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 13.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16974 -10.28910 -1.06074 -0.63751 -0.49537 Alpha occ. eigenvalues -- -0.44947 -0.39912 -0.26849 Alpha virt. eigenvalues -- -0.04216 0.10108 0.18209 0.21873 0.50659 Alpha virt. eigenvalues -- 0.62328 0.62707 0.69368 0.81386 0.83725 Alpha virt. eigenvalues -- 0.89048 0.96010 1.05922 1.37723 1.50581 Alpha virt. eigenvalues -- 1.50999 1.68186 1.84983 1.93132 2.12613 Alpha virt. eigenvalues -- 2.27914 2.54089 2.65624 2.91056 3.68296 Alpha virt. eigenvalues -- 4.05541 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700383 0.557231 0.335465 0.326488 2 O 0.557231 7.875843 -0.054141 -0.055971 3 H 0.335465 -0.054141 0.684101 -0.094807 4 H 0.326488 -0.055971 -0.094807 0.711145 Mulliken atomic charges: 1 1 C 0.080433 2 O -0.322961 3 H 0.129383 4 H 0.113145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322961 2 O -0.322961 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684268 2 O -0.534120 3 H -0.066934 4 H -0.083214 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534120 2 O -0.534120 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 60.3155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -2.1869 Z= 0.0000 Tot= 2.1880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5065 YY= -11.9290 ZZ= -11.4056 XY= -0.0604 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1072 YY= -0.3153 ZZ= 0.2081 XY= -0.0604 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1550 YYY= 1.2491 ZZZ= 0.0000 XYY= 0.1104 XXY= 0.0655 XXZ= 0.0000 XZZ= 0.0235 YZZ= 0.9142 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9962 YYYY= -44.4042 ZZZZ= -9.1929 XXXY= -0.1635 XXXZ= 0.0000 YYYX= -0.1607 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1687 XXZZ= -4.7359 YYZZ= -8.9023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0218 N-N= 3.121974072870D+01 E-N=-3.308412124414D+02 KE= 1.134838949404D+02 Exact polarizability: 14.132 0.098 18.362 0.000 0.000 6.763 Approx polarizability: 16.856 0.151 30.946 0.000 0.000 8.963 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001642466 0.000444232 0.000000000 2 8 -0.000805601 -0.000311648 0.000000000 3 1 -0.000527863 0.000139054 0.000000000 4 1 -0.000309002 -0.000271638 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642466 RMS 0.000585121 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2197407193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 31.2197407193 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= 681280. SCF Done: E(RB+HF-LYP) = -114.502131241 A.U. after 7 cycles Convg = 0.6037D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607523. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 13.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16878 -10.28769 -1.06005 -0.63543 -0.49375 Alpha occ. eigenvalues -- -0.44927 -0.39852 -0.26753 Alpha virt. eigenvalues -- -0.04086 0.10480 0.18554 0.22044 0.50846 Alpha virt. eigenvalues -- 0.62628 0.62808 0.69460 0.81687 0.83616 Alpha virt. eigenvalues -- 0.89236 0.95960 1.05854 1.37782 1.50687 Alpha virt. eigenvalues -- 1.51082 1.68235 1.85082 1.93173 2.12729 Alpha virt. eigenvalues -- 2.28067 2.54153 2.65715 2.91032 3.68285 Alpha virt. eigenvalues -- 4.05714 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.699590 0.554911 0.333446 0.333446 2 O 0.554911 7.886763 -0.054921 -0.054921 3 H 0.333446 -0.054921 0.687037 -0.092176 4 H 0.333446 -0.054921 -0.092176 0.687038 Mulliken atomic charges: 1 1 C 0.078606 2 O -0.331832 3 H 0.126613 4 H 0.126613 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331832 2 O -0.331832 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684349 2 O -0.544603 3 H -0.069873 4 H -0.069874 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.544603 2 O -0.544603 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 60.2567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.2752 Z= 0.0000 Tot= 2.2752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4715 YY= -11.8919 ZZ= -11.3986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1158 YY= -0.3046 ZZ= 0.1887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0422 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0171 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.8768 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.8653 YYYY= -44.2184 ZZZZ= -9.1755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.0698 XXZZ= -4.7197 YYZZ= -8.8827 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121974071935D+01 E-N=-3.308624606447D+02 KE= 1.134855414365D+02 Exact polarizability: 14.033 0.000 18.296 0.000 0.000 6.760 Approx polarizability: 16.732 0.000 30.738 0.000 0.000 8.957 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001027 -0.001466934 0.000000000 2 8 0.000000162 0.001341201 0.000000000 3 1 -0.000334840 0.000062696 0.000000000 4 1 0.000335705 0.000063037 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466934 RMS 0.000590440 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2197407193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 31.2197407193 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= 681280. SCF Done: E(RB+HF-LYP) = -114.498879101 A.U. after 7 cycles Convg = 0.5913D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607523. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 13.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17071 -10.29051 -1.06143 -0.63959 -0.49700 Alpha occ. eigenvalues -- -0.44967 -0.39973 -0.26944 Alpha virt. eigenvalues -- -0.04344 0.09757 0.17843 0.21704 0.50473 Alpha virt. eigenvalues -- 0.62037 0.62600 0.69273 0.81102 0.83807 Alpha virt. eigenvalues -- 0.88870 0.96061 1.05990 1.37664 1.50475 Alpha virt. eigenvalues -- 1.50916 1.68138 1.84883 1.93091 2.12497 Alpha virt. eigenvalues -- 2.27762 2.54025 2.65535 2.91079 3.68307 Alpha virt. eigenvalues -- 4.05369 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.701102 0.559425 0.328628 0.328629 2 O 0.559425 7.865007 -0.055172 -0.055173 3 H 0.328628 -0.055172 0.708106 -0.097498 4 H 0.328629 -0.055173 -0.097498 0.708106 Mulliken atomic charges: 1 1 C 0.082216 2 O -0.314087 3 H 0.115936 4 H 0.115935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.314087 2 O -0.314087 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684111 2 O -0.523628 3 H -0.080241 4 H -0.080242 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.523628 2 O -0.523628 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 60.3740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.0988 Z= 0.0000 Tot= 2.0988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5411 YY= -11.9660 ZZ= -11.4126 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0988 YY= -0.3261 ZZ= 0.2273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4553 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1476 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.9515 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.1248 YYYY= -44.5894 ZZZZ= -9.2103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2667 XXZZ= -4.7519 YYZZ= -8.9218 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121974071935D+01 E-N=-3.308200327119D+02 KE= 1.134822431158D+02 Exact polarizability: 14.229 0.000 18.426 0.000 0.000 6.766 Approx polarizability: 16.979 0.000 31.152 0.000 0.000 8.968 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001022 0.002313082 0.000000000 2 8 0.000000161 -0.001919549 0.000000000 3 1 0.000095436 -0.000196936 0.000000000 4 1 -0.000094575 -0.000196597 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313082 RMS 0.000872282 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2197407193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 31.2197407193 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= 681280. SCF Done: E(RB+HF-LYP) = -114.500484462 A.U. after 7 cycles Convg = 0.4320D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607523. 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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 13.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16973 -10.28910 -1.06073 -0.63750 -0.49537 Alpha occ. eigenvalues -- -0.44947 -0.39912 -0.26848 Alpha virt. eigenvalues -- -0.04215 0.10119 0.18198 0.21874 0.50658 Alpha virt. eigenvalues -- 0.62334 0.62705 0.69367 0.81395 0.83720 Alpha virt. eigenvalues -- 0.89044 0.96011 1.05922 1.37724 1.50581 Alpha virt. eigenvalues -- 1.51000 1.68187 1.84983 1.93133 2.12613 Alpha virt. eigenvalues -- 2.27915 2.54089 2.65625 2.91056 3.68297 Alpha virt. eigenvalues -- 4.05542 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700260 0.557190 0.331081 0.331081 2 O 0.557190 7.875877 -0.055049 -0.055049 3 H 0.331081 -0.055049 0.697486 -0.094810 4 H 0.331081 -0.055049 -0.094810 0.697487 Mulliken atomic charges: 1 1 C 0.080388 2 O -0.322970 3 H 0.121291 4 H 0.121291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322970 2 O -0.322970 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684200 2 O -0.534120 3 H -0.075040 4 H -0.075040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534120 2 O -0.534120 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 60.3149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1872 Z= -0.0325 Tot= 2.1874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5061 YY= -11.9287 ZZ= -11.4056 XY= 0.0000 XZ= 0.0000 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1074 YY= -0.3152 ZZ= 0.2079 XY= 0.0000 XZ= 0.0000 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2482 ZZZ= -0.0326 XYY= 0.0000 XXY= 0.0648 XXZ= -0.0114 XZZ= 0.0000 YZZ= 0.9141 YYZ= -0.0237 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9941 YYYY= -44.4024 ZZZZ= -9.1930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0054 ZZZX= 0.0000 ZZZY= 0.0069 XXYY= -10.1676 XXZZ= -4.7357 YYZZ= -8.9021 XXYZ= 0.0028 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121974071935D+01 E-N=-3.308412968504D+02 KE= 1.134838980316D+02 Exact polarizability: 14.130 0.000 18.361 0.000 -0.003 6.763 Approx polarizability: 16.855 0.000 30.944 0.000 -0.014 8.963 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001024 0.000425424 -0.000345445 2 8 0.000000161 -0.000303504 0.000591890 3 1 -0.000121445 -0.000061130 -0.000123223 4 1 0.000122308 -0.000060790 -0.000123222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591890 RMS 0.000259852 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.3028253123D-09 Isotropic polarizability= 13.08 Bohr**3. 1 2 3 1 0.141307D+02 2 0.107374D-04 0.183611D+02 3 0.000000D+00 0.000000D+00 0.676315D+01 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.0497618666D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 2.6817640638D-04 Max difference in off-diagonal hyperpolarizabilities= 2.8802438338D-04 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.117213D-03 K= 2 block: 1 2 1 -0.519523D+02 2 0.982530D-05 -0.344249D+02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.133491D-04 -0.166427D+01 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0016 0.0018 11.3016 19.5895 39.7496 Low frequencies --- 1198.3219 1279.9394 1562.7070 Diagonal vibrational polarizability: 0.7083477 1.0238617 0.0273871 Diagonal vibrational hyperpolarizability: 0.0001355 -4.4585964 0.0000000 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 2 3 A" A' A' Frequencies -- 1198.3218 1279.9394 1562.7070 Red. masses -- 1.3699 1.3417 1.1279 Frc consts -- 1.1590 1.2950 1.6229 IR Inten -- 1.4614 12.5681 6.4625 Raman Activ -- 2.1083 7.5032 14.9612 Depolar (P) -- 0.7500 0.7500 0.6273 Depolar (U) -- 0.8571 0.8571 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.15 0.00 0.00 0.00 -0.02 0.00 2 8 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 0.09 0.00 3 1 0.00 0.00 -0.70 -0.25 -0.65 0.00 -0.35 -0.61 0.00 4 1 0.00 0.00 -0.70 -0.25 0.65 0.00 0.35 -0.61 0.00 4 5 6 A' A' A' Frequencies -- 1848.7486 2916.6076 2968.1836 Red. masses -- 6.5296 1.0446 1.1221 Frc consts -- 13.1490 5.2355 5.8247 IR Inten -- 98.5724 55.7972 164.3087 Raman Activ -- 3.0144 152.1538 74.9979 Depolar (P) -- 0.4069 0.1719 0.7500 Depolar (U) -- 0.5784 0.2934 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.55 0.00 0.00 0.06 0.00 0.10 0.00 0.00 2 8 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.46 -0.26 0.00 0.61 -0.35 0.00 -0.60 0.37 0.00 4 1 0.46 -0.26 0.00 -0.61 -0.35 0.00 -0.60 -0.37 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.33637 46.71286 53.04922 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.66932 1.85418 1.63271 Rotational constants (GHZ): 284.82278 38.63479 34.02013 Zero-point vibrational energy 70427.2 (Joules/Mol) 16.83250 (Kcal/Mol) Vibrational temperatures: 1724.12 1841.55 2248.38 2659.93 4196.34 (Kelvin) 4270.55 Zero-point correction= 0.026824 (Hartree/Particle) Thermal correction to Energy= 0.029691 Thermal correction to Enthalpy= 0.030635 Thermal correction to Gibbs Free Energy= 0.005160 Sum of electronic and zero-point Energies= -114.473648 Sum of electronic and thermal Energies= -114.470782 Sum of electronic and thermal Enthalpies= -114.469837 Sum of electronic and thermal Free Energies= -114.495312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.631 6.407 53.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 17.403 Vibrational 16.854 0.446 0.083 Q Log10(Q) Ln(Q) Total Bot 0.423083D-02 -2.373574 -5.465357 Total V=0 0.921983D+10 9.964723 22.944622 Vib (Bot) 0.461567D-12 -12.335765 -28.404148 Vib (V=0) 0.100585D+01 0.002532 0.005831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.141848D+04 3.151824 7.257343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001024 0.000000000 0.000427097 2 8 0.000000161 0.000000000 -0.000305420 3 1 -0.000122230 0.000000000 -0.000061008 4 1 0.000123093 0.000000000 -0.000060669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427097 RMS 0.000161552 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000000( 5) 0.000427( 9) 2 O 0.000000( 2) 0.000000( 6) -0.000305( 10) 3 H -0.000122( 3) 0.000000( 7) -0.000061( 11) 4 H 0.000123( 4) 0.000000( 8) -0.000061( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000427097 RMS 0.000161552 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 0.59002 Y1 0.00000 0.17383 Z1 0.00000 0.00000 1.01919 X2 -0.10984 0.00000 0.00000 0.07442 Y2 0.00000 -0.05744 0.00000 0.00000 0.01900 Z2 0.00000 0.00000 -0.81644 0.00000 0.00000 X3 -0.24009 0.00000 0.07670 0.01771 0.00000 Y3 0.00000 -0.05820 0.00000 0.00000 0.01922 Z3 0.08149 0.00000 -0.10138 0.03659 0.00000 X4 -0.24009 0.00000 -0.07670 0.01771 0.00000 Y4 0.00000 -0.05820 0.00000 0.00000 0.01922 Z4 -0.08149 0.00000 -0.10137 -0.03659 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.90056 X3 0.01835 0.24227 Y3 0.00000 0.00000 0.01952 Z3 -0.04206 -0.10656 0.00000 0.13266 X4 -0.01835 -0.01989 0.00000 -0.01151 0.24227 Y4 0.00000 0.00000 0.01946 0.00000 0.00000 Z4 -0.04206 0.01152 0.00000 0.01077 0.10656 Y4 Z4 Y4 0.01952 Z4 0.00000 0.13266 Eigenvalues --- 0.12695 0.14727 0.19343 0.36607 0.73520 Eigenvalues --- 1.78080 Angle between quadratic step and forces= 57.91 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000191 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 -0.99983 0.00043 0.00000 0.00046 0.00065 -0.99918 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 1.28049 -0.00031 0.00000 0.00005 0.00024 1.28073 X3 1.77301 -0.00012 0.00000 -0.00084 -0.00084 1.77217 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.12247 -0.00006 0.00000 -0.00064 -0.00045 -2.12292 X4 -1.77302 0.00012 0.00000 0.00084 0.00084 -1.77218 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.12246 -0.00006 0.00000 -0.00064 -0.00045 -2.12291 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-2.318554D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H2O1|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Formaldehyde(H2C=O)||0,1|C,-0.000 0006752,0.,-0.5290857479|O,0.0000008647,0.,0.6776046231|H,0.9382366531 ,0.,-1.1231629774|H,-0.9382421382,0.,-1.1231595203||Version=x86-Win32- G03RevB.04|State=1-A'|HF=-114.5004724|RMSD=1.550e-009|RMSF=1.616e-004| Dipole=-0.0000002,0.,-0.8604996|DipoleDeriv=0.8697364,0.,0.0000014,0., 0.1828079,0.,0.0000028,0.,1.0001417,-0.4264112,0.,-0.0000008,0.,-0.313 21,0.,-0.0000024,0.,-0.8627743,-0.2216619,0.,0.1138428,0.,0.0652014,0. ,0.1087677,0.,-0.0686838,-0.2216634,0.,-0.1138434,0.,0.0652007,0.,-0.1 087682,0.,-0.0686837|Polar=14.1306857,0.,6.7631472,0.0000161,0.,18.361 0915|PolarDeriv=0.000047,0.,-0.0000002,3.4387498,0.,-0.0000125,0.,0.00 00074,0.,0.,-1.3734593,0.,9.5933306,0.,-0.9231519,-0.0000125,0.,-2.254 5994,0.0000065,0.,0.0000007,3.6874573,0.,0.0000014,0.,0.0000063,0.,0., 3.8611905,0.,-3.4853686,0.,1.0609698,0.0000097,0.,9.1002525,7.4098299, 0.,0.4390361,-3.5631055,0.,1.4156997,0.,2.0776124,0.,0.,-1.243867,0.,- 3.0539865,0.,-0.0689102,3.4344204,0.,-3.4228376,-7.4098835,0.,-0.43903 67,-3.5631015,0.,-1.4156887,0.,-2.0776261,0.,0.,-1.2438643,0.,-3.05397 56,0.,-0.0689078,-3.4344176,0.,-3.4228155|HyperPolar=-0.0003161,0.,0.0 000112,0.,-51.9523264,0.,-1.6642688,0.0000985,0.,-34.4249187|PG=CS [SG (C1H2O1)]|NImag=0||0.59002395,0.,0.17383146,-0.00000136,0.,1.01918842, -0.10984198,0.,-0.00000097,0.07442317,0.,-0.05743931,0.,0.,0.01899921, -0.00000085,0.,-0.81643773,0.00000122,0.,0.90055603,-0.24009170,0.,0.0 7669833,0.01770952,0.,0.01834580,0.24227109,0.,-0.05819587,0.,0.,0.019 22003,0.,0.,0.01951795,0.08148882,0.,-0.10137611,0.03658532,0.,-0.0420 5917,-0.10655916,0.,0.13266151,-0.24009027,0.,-0.07669600,0.01770929,0 .,-0.01834616,-0.01988891,0.,-0.01151497,0.24226989,0.,-0.05819628,0., 0.,0.01922007,0.,0.,0.01945788,0.,0.,0.01951833,-0.08148661,0.,-0.1013 7458,-0.03658556,0.,-0.04205914,0.01151503,0.,0.01077377,0.10655714,0. ,0.13265994||0.00000102,0.,-0.00042710,-0.00000016,0.,0.00030542,0.000 12223,0.,0.00006101,-0.00012309,0.,0.00006067|||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:03:57 2010.