Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3204. 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 15-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; -------------------- Acetic acid(CH3COOH) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01768 0.00142 0.15533 O 0.03409 0.00249 1.36418 H 2.08584 -0.00363 -0.21258 C 1.15957 -0.01845 -0.78715 H 1.12218 -0.91743 -1.4115 H 1.11907 0.84621 -1.45752 O -1.19453 0.0164 -0.52448 H -1.89489 0.02591 0.15492 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 -0.017682 0.001423 0.155334 2 8 0 0.034087 0.002486 1.364180 3 1 0 2.085837 -0.003628 -0.212584 4 6 0 1.159569 -0.018450 -0.787154 5 1 0 1.122181 -0.917433 -1.411498 6 1 0 1.119066 0.846209 -1.457523 7 8 0 -1.194527 0.016402 -0.524479 8 1 0 -1.894888 0.025908 0.154919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209955 0.000000 3 H 2.135458 2.587644 0.000000 4 C 1.508177 2.428042 1.090103 0.000000 5 H 2.144422 3.120030 1.789152 1.095159 0.000000 6 H 2.146431 3.138639 1.790738 1.094837 1.764244 7 O 1.359166 2.253158 3.295219 2.368962 2.650657 8 H 1.877366 2.276797 3.997762 3.196744 3.527925 6 7 8 6 H 0.000000 7 O 2.629042 0.000000 8 H 3.515221 0.975796 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092273 0.126208 -0.000810 2 8 0 -0.645698 1.202177 0.000132 3 1 0 1.917413 0.847763 -0.027309 4 6 0 1.397311 -0.109884 -0.000278 5 1 0 1.686303 -0.666161 0.897726 6 1 0 1.682014 -0.716939 -0.865782 7 8 0 -0.778387 -1.047070 -0.000159 8 1 0 -1.723284 -0.803467 0.002112 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2739039 9.4096487 5.2975255 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.174369906090 0.238498096291 -0.001531417135 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 -0.174369906090 0.238498096291 -0.001531417135 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 -0.174369906090 0.238498096291 -0.001531417135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.174369906090 0.238498096291 -0.001531417135 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -1.220191441374 2.271785763498 0.000248967649 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 -1.220191441374 2.271785763498 0.000248967649 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 -1.220191441374 2.271785763498 0.000248967649 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -1.220191441374 2.271785763498 0.000248967649 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.623386319684 1.602039128430 -0.051607198546 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 3.623386319684 1.602039128430 -0.051607198546 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.640534903320 -0.207650142134 -0.000525965975 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 C4 Shell 12 SP 3 bf 34 - 37 2.640534903320 -0.207650142134 -0.000525965975 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 C4 Shell 13 SP 1 bf 38 - 41 2.640534903320 -0.207650142134 -0.000525965975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.640534903320 -0.207650142134 -0.000525965975 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.186650062261 -1.258860956132 1.696456880874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.186650062261 -1.258860956132 1.696456880874 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.178545194993 -1.354819101688 -1.636090741153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.178545194993 -1.354819101688 -1.636090741153 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -1.470938162058 -1.978675108967 -0.000299793425 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 O7 Shell 20 SP 3 bf 53 - 56 -1.470938162058 -1.978675108967 -0.000299793425 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 O7 Shell 21 SP 1 bf 57 - 60 -1.470938162058 -1.978675108967 -0.000299793425 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -1.470938162058 -1.978675108967 -0.000299793425 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.256534732862 -1.518332031797 0.003991963693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.256534732862 -1.518332031797 0.003991963693 0.1612777588D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) (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) (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= 3442555. 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) = -229.081786404 A.U. after 13 cycles Convg = 0.8530D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3184222. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 26.48 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) (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) (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 -- -19.19560 -19.13915 -10.32366 -10.20060 -1.10401 Alpha occ. eigenvalues -- -1.01395 -0.75836 -0.60937 -0.48840 -0.47473 Alpha occ. eigenvalues -- -0.46706 -0.41243 -0.39325 -0.39194 -0.31844 Alpha occ. eigenvalues -- -0.27548 Alpha virt. eigenvalues -- 0.00976 0.07429 0.11541 0.15614 0.16978 Alpha virt. eigenvalues -- 0.21381 0.28860 0.33173 0.52254 0.54102 Alpha virt. eigenvalues -- 0.58301 0.60381 0.62030 0.67083 0.76109 Alpha virt. eigenvalues -- 0.78797 0.84533 0.85655 0.88995 0.92983 Alpha virt. eigenvalues -- 0.93344 0.96989 1.03398 1.06733 1.08915 Alpha virt. eigenvalues -- 1.33333 1.37576 1.40081 1.48761 1.57528 Alpha virt. eigenvalues -- 1.71408 1.73761 1.79806 1.80194 1.83955 Alpha virt. eigenvalues -- 1.89501 1.97666 2.04435 2.18794 2.21146 Alpha virt. eigenvalues -- 2.31641 2.43681 2.45752 2.64018 2.68684 Alpha virt. eigenvalues -- 2.81029 2.95251 3.06361 3.78741 4.01765 Alpha virt. eigenvalues -- 4.14441 4.43024 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19560 -19.13915 -10.32366 -10.20060 -1.10401 1 1 C 1S 0.00001 -0.00001 0.99294 -0.00113 -0.11769 2 2S 0.00037 0.00042 0.04816 -0.00031 0.22938 3 2PX -0.00016 0.00001 -0.00083 -0.00014 -0.09552 4 2PY -0.00028 -0.00009 -0.00016 0.00005 -0.00229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 6 3S -0.00141 -0.00292 -0.00737 0.00433 0.05652 7 3PX 0.00054 0.00214 -0.00512 0.00333 0.02669 8 3PY 0.00199 -0.00356 0.00232 0.00034 -0.00356 9 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00025 -0.00883 -0.00054 -0.00703 11 4YY 0.00014 -0.00075 -0.00811 -0.00027 0.01425 12 4ZZ 0.00000 -0.00005 -0.00954 -0.00016 -0.02069 13 4XY 0.00000 0.00043 -0.00021 0.00006 0.00315 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00005 0.99271 -0.00010 -0.00002 -0.10292 17 2S 0.00019 0.02554 0.00062 -0.00010 0.22210 18 2PX 0.00005 0.00051 -0.00007 0.00002 0.03583 19 2PY 0.00004 -0.00108 -0.00004 0.00000 -0.09313 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 3S -0.00104 0.01500 -0.00444 0.00018 0.20351 22 3PX -0.00044 0.00084 -0.00030 -0.00041 0.00594 23 3PY 0.00012 -0.00173 0.00243 -0.00035 -0.03777 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 25 4XX 0.00007 -0.00813 0.00041 -0.00006 -0.00502 26 4YY -0.00001 -0.00776 -0.00014 0.00011 0.00757 27 4ZZ 0.00013 -0.00827 0.00051 -0.00014 -0.00426 28 4XY 0.00003 -0.00028 0.00013 0.00000 -0.00510 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 H 1S 0.00003 0.00000 -0.00015 -0.00001 0.00554 32 2S -0.00023 -0.00035 0.00021 0.00268 -0.00140 33 4 C 1S 0.00002 0.00001 0.00084 0.99289 -0.01612 34 2S 0.00018 0.00008 -0.00032 0.05033 0.02978 35 2PX -0.00007 -0.00002 0.00026 -0.00022 -0.02541 36 2PY -0.00006 -0.00002 -0.00006 -0.00008 0.00153 37 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 38 3S -0.00007 -0.00104 0.00540 -0.01801 0.00297 39 3PX 0.00022 0.00067 -0.00285 0.00150 0.00251 40 3PY -0.00003 0.00073 0.00017 -0.00023 -0.00147 41 3PZ -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 42 4XX -0.00005 0.00001 -0.00044 -0.00924 0.00712 43 4YY -0.00002 0.00003 -0.00019 -0.00919 -0.00060 44 4ZZ 0.00005 0.00000 -0.00014 -0.00917 -0.00060 45 4XY 0.00000 -0.00002 0.00006 0.00006 -0.00100 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00006 0.00005 -0.00022 -0.00002 0.00557 49 2S -0.00001 0.00010 0.00026 0.00278 0.00026 50 6 H 1S 0.00006 0.00005 -0.00022 -0.00002 0.00563 51 2S -0.00004 0.00009 0.00024 0.00276 0.00018 52 7 O 1S 0.99274 0.00010 -0.00002 -0.00006 -0.16124 53 2S 0.02591 0.00008 0.00034 -0.00034 0.35757 54 2PX -0.00049 0.00007 -0.00014 -0.00011 -0.01846 55 2PY 0.00083 -0.00003 -0.00003 -0.00004 0.10579 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 57 3S 0.01241 -0.00053 -0.00095 0.00130 0.33816 58 3PX 0.00059 -0.00056 0.00031 0.00050 -0.01171 59 3PY 0.00054 0.00017 -0.00164 0.00050 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0.00000 -0.00002 -0.00011 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00144 0.00005 -0.00162 -0.00574 58 3PX 0.00003 0.00123 0.00008 -0.00180 -0.00429 59 3PY 0.00001 0.00036 0.00002 -0.00054 -0.00217 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 -0.00004 0.00000 0.00005 0.00026 62 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00006 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2S -0.00001 -0.00030 -0.00001 0.00022 0.00092 36 37 38 39 40 36 2PY 0.42127 37 2PZ 0.00000 0.40884 38 3S 0.00000 0.00000 0.36598 39 3PX 0.00000 0.00000 0.00000 0.09609 40 3PY 0.11281 0.00000 0.00000 0.00000 0.09542 41 3PZ 0.00000 0.11371 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00203 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00022 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00062 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.02523 0.06538 0.03236 0.00465 0.01681 49 2S 0.01451 0.03761 0.00090 0.00475 0.01570 50 6 H 1S 0.03010 0.06085 0.03240 0.00456 0.01998 51 2S 0.01732 0.03496 0.00025 0.00474 0.01847 52 7 O 1S 0.00000 0.00000 0.00014 0.00018 -0.00003 53 2S -0.00002 0.00000 -0.00217 -0.00262 0.00037 54 2PX -0.00003 0.00000 -0.00335 -0.00387 0.00013 55 2PY 0.00000 0.00000 -0.00022 -0.00146 -0.00001 56 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 57 3S -0.00038 0.00000 -0.02031 -0.02151 0.00195 58 3PX -0.00061 0.00000 -0.01243 -0.00948 -0.00005 59 3PY 0.00002 0.00000 -0.00220 -0.00579 -0.00026 60 3PZ 0.00000 -0.00058 0.00000 0.00000 0.00000 61 4XX 0.00002 0.00000 0.00084 0.00144 0.00004 62 4YY 0.00000 0.00000 0.00009 -0.00017 -0.00003 63 4ZZ 0.00000 0.00000 0.00012 0.00019 -0.00003 64 4XY 0.00000 0.00000 -0.00012 0.00003 0.00000 65 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00028 0.00058 0.00000 68 2S 0.00001 0.00000 0.00355 0.00551 -0.00013 41 42 43 44 45 41 3PZ 0.10018 42 4XX 0.00000 0.00128 43 4YY 0.00000 -0.00011 0.00096 44 4ZZ 0.00000 -0.00018 0.00002 0.00112 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00079 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.04497 -0.00092 -0.00016 0.00298 0.00026 49 2S 0.03950 -0.00163 -0.00027 0.00263 0.00006 50 6 H 1S 0.04173 -0.00092 0.00009 0.00247 0.00030 51 2S 0.03640 -0.00165 0.00009 0.00224 0.00007 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00001 0.00000 0.00000 0.00001 55 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 56 2PZ -0.00116 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00009 0.00013 0.00001 0.00007 58 3PX 0.00000 0.00006 0.00011 -0.00003 0.00019 59 3PY 0.00000 0.00012 0.00000 0.00001 0.00000 60 3PZ -0.00570 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 65 4XZ 0.00009 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00034 47 4YZ 0.00000 0.00119 48 5 H 1S 0.00055 0.00272 0.20890 49 2S 0.00012 0.00054 0.09673 0.11753 50 6 H 1S 0.00049 0.00301 -0.00033 -0.00517 0.20898 51 2S 0.00010 0.00059 -0.00516 -0.01350 0.09683 52 7 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 53 2S 0.00000 0.00000 0.00000 0.00012 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00007 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 57 3S 0.00000 0.00000 -0.00002 0.00189 -0.00002 58 3PX 0.00000 0.00000 -0.00016 0.00022 -0.00018 59 3PY 0.00000 0.00000 0.00001 0.00007 0.00001 60 3PZ 0.00009 0.00000 -0.00015 0.00043 -0.00015 61 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 62 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 64 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 68 2S 0.00000 0.00000 0.00000 -0.00032 0.00000 51 52 53 54 55 51 2S 0.11830 52 7 O 1S -0.00001 2.07540 53 2S 0.00013 -0.04182 0.51055 54 2PX 0.00007 0.00000 0.00000 0.57412 55 2PY -0.00001 0.00000 0.00000 0.00000 0.67847 56 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 57 3S 0.00207 -0.04040 0.44527 0.00000 0.00000 58 3PX 0.00021 0.00000 0.00000 0.15323 0.00000 59 3PY 0.00006 0.00000 0.00000 0.00000 0.21918 60 3PZ 0.00054 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00006 -0.00072 0.00664 0.00000 0.00000 62 4YY -0.00002 -0.00041 -0.00488 0.00000 0.00000 63 4ZZ -0.00002 -0.00041 -0.00492 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00001 -0.00102 0.01789 0.08263 0.00582 68 2S -0.00032 0.00112 -0.01411 0.02257 0.00022 56 57 58 59 60 56 2PZ 0.77521 57 3S 0.00000 0.77657 58 3PX 0.00000 0.00000 0.16395 59 3PY 0.00000 0.00000 0.00000 0.28877 60 3PZ 0.28266 0.00000 0.00000 0.00000 0.41176 61 4XX 0.00000 0.00383 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01372 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00717 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00710 0.09209 0.00897 0.00000 68 2S 0.00000 -0.06801 0.03986 0.00024 0.00000 61 62 63 64 65 61 4XX 0.00283 62 4YY -0.00016 0.00303 63 4ZZ -0.00003 -0.00005 0.00047 64 4XY 0.00000 0.00000 0.00000 0.00186 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00022 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.01032 0.00044 -0.00059 0.00265 0.00000 68 2S 0.00484 0.00040 0.00031 0.00022 0.00000 66 67 68 66 4YZ 0.00182 67 8 H 1S 0.00000 0.19047 68 2S 0.00000 0.05464 0.06144 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.73458 3 2PX 0.73494 4 2PY 0.68800 5 2PZ 0.49314 6 3S 0.29006 7 3PX 0.13863 8 3PY 0.02321 9 3PZ 0.27476 10 4XX 0.00753 11 4YY 0.02218 12 4ZZ -0.02955 13 4XY 0.04172 14 4XZ 0.00831 15 4YZ 0.02465 16 2 O 1S 1.99252 17 2S 0.90606 18 2PX 1.07099 19 2PY 0.95974 20 2PZ 0.84680 21 3S 1.02175 22 3PX 0.61050 23 3PY 0.48260 24 3PZ 0.56375 25 4XX -0.01135 26 4YY -0.00231 27 4ZZ -0.00940 28 4XY 0.00810 29 4XZ 0.00215 30 4YZ 0.00869 31 3 H 1S 0.52238 32 2S 0.29144 33 4 C 1S 1.99185 34 2S 0.67893 35 2PX 0.68776 36 2PY 0.74262 37 2PZ 0.72637 38 3S 0.64671 39 3PX 0.27825 40 3PY 0.36272 41 3PZ 0.37298 42 4XX -0.00160 43 4YY 0.00519 44 4ZZ 0.00606 45 4XY 0.00633 46 4XZ 0.00295 47 4YZ 0.00812 48 5 H 1S 0.51883 49 2S 0.29492 50 6 H 1S 0.51910 51 2S 0.29524 52 7 O 1S 1.99243 53 2S 0.90874 54 2PX 0.86298 55 2PY 0.98578 56 2PZ 1.07867 57 3S 0.95478 58 3PX 0.45734 59 3PY 0.56068 60 3PZ 0.72608 61 4XX 0.02753 62 4YY 0.00028 63 4ZZ -0.01157 64 4XY 0.00749 65 4XZ 0.00018 66 4YZ 0.00503 67 8 H 1S 0.46446 68 2S 0.12721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293665 0.602480 -0.026029 0.348079 -0.019089 -0.018909 2 O 0.602480 7.994743 0.002805 -0.075566 0.001049 0.001233 3 H -0.026029 0.002805 0.513723 0.364722 -0.022094 -0.022281 4 C 0.348079 -0.075566 0.364722 5.260453 0.356015 0.355152 5 H -0.019089 0.001049 -0.022094 0.356015 0.519892 -0.024158 6 H -0.018909 0.001233 -0.022281 0.355152 -0.024158 0.520944 7 O 0.269226 -0.087965 0.003299 -0.104553 0.002459 0.002694 8 H -0.005233 0.011802 -0.000320 0.010931 -0.000327 -0.000333 7 8 1 C 0.269226 -0.005233 2 O -0.087965 0.011802 3 H 0.003299 -0.000320 4 C -0.104553 0.010931 5 H 0.002459 -0.000327 6 H 0.002694 -0.000333 7 O 8.257308 0.213948 8 H 0.213948 0.361198 Mulliken atomic charges: 1 1 C 0.555811 2 O -0.450581 3 H 0.186175 4 C -0.515233 5 H 0.186252 6 H 0.185656 7 O -0.556415 8 H 0.408335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555811 2 O -0.450581 3 H 0.000000 4 C 0.042850 5 H 0.000000 6 H 0.000000 7 O -0.148079 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.097177 2 O -0.699821 3 H 0.021755 4 C -0.061410 5 H 0.026639 6 H 0.026584 7 O -0.686500 8 H 0.275577 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.097177 2 O -0.699821 3 H 0.000000 4 C 0.013568 5 H 0.000000 6 H 0.000000 7 O -0.410923 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.7027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5799 Y= -1.4668 Z= 0.0088 Tot= 1.5773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6750 YY= -27.7900 ZZ= -22.6897 XY= 2.1450 XZ= 0.0019 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3766 YY= -4.7385 ZZ= 0.3619 XY= 2.1450 XZ= 0.0019 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6484 YYY= -1.4523 ZZZ= 0.0678 XYY= 1.0652 XXY= -4.4863 XXZ= 0.0263 XZZ= -1.2238 YZZ= -0.4491 YYZ= -0.0470 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8382 YYYY= -120.5188 ZZZZ= -25.1717 XXXY= 10.9150 XXXZ= -0.0116 YYYX= 3.6046 YYYZ= 0.0292 ZZZX= 0.1157 ZZZY= -0.0211 XXYY= -42.6539 XXZZ= -30.2335 YYZZ= -22.8288 XXYZ= -0.0460 YYXZ= -0.1047 ZZXY= -1.0962 N-N= 1.207258616367D+02 E-N=-7.784062741798D+02 KE= 2.270701921179D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19560 29.02686 2 (A)--O -19.13915 29.02726 3 (A)--O -10.32366 15.88737 4 (A)--O -10.20060 15.88062 5 (A)--O -1.10401 2.49073 6 (A)--O -1.01395 2.83750 7 (A)--O -0.75836 1.48318 8 (A)--O -0.60937 1.86580 9 (A)--O -0.48840 2.02447 10 (A)--O -0.47473 1.99392 11 (A)--O -0.46706 1.29713 12 (A)--O -0.41243 1.20432 13 (A)--O -0.39325 2.25845 14 (A)--O -0.39194 1.48855 15 (A)--O -0.31844 2.35713 16 (A)--O -0.27548 2.41179 17 (A)--V 0.00976 2.08749 18 (A)--V 0.07429 1.29114 19 (A)--V 0.11541 1.02461 20 (A)--V 0.15614 0.99780 21 (A)--V 0.16978 1.07133 22 (A)--V 0.21381 2.19484 23 (A)--V 0.28860 2.18411 24 (A)--V 0.33173 1.88704 25 (A)--V 0.52254 1.86107 26 (A)--V 0.54102 2.24295 27 (A)--V 0.58301 2.12674 28 (A)--V 0.60381 2.00023 29 (A)--V 0.62030 1.89046 30 (A)--V 0.67083 3.19322 31 (A)--V 0.76109 2.82906 32 (A)--V 0.78797 2.71001 33 (A)--V 0.84533 2.63339 34 (A)--V 0.85655 2.47043 35 (A)--V 0.88995 2.64945 36 (A)--V 0.92983 3.42801 37 (A)--V 0.93344 2.70342 38 (A)--V 0.96989 2.84927 39 (A)--V 1.03398 3.37528 40 (A)--V 1.06733 2.94237 41 (A)--V 1.08915 2.74989 42 (A)--V 1.33333 2.69543 43 (A)--V 1.37576 2.54245 44 (A)--V 1.40081 2.60778 45 (A)--V 1.48761 2.84290 46 (A)--V 1.57528 2.91952 47 (A)--V 1.71408 2.82630 48 (A)--V 1.73761 3.18098 49 (A)--V 1.79806 2.84696 50 (A)--V 1.80194 3.13898 51 (A)--V 1.83955 3.02782 52 (A)--V 1.89501 3.48605 53 (A)--V 1.97666 3.24525 54 (A)--V 2.04435 3.46179 55 (A)--V 2.18794 3.53875 56 (A)--V 2.21146 3.65179 57 (A)--V 2.31641 3.76947 58 (A)--V 2.43681 3.72126 59 (A)--V 2.45752 3.96142 60 (A)--V 2.64018 3.89683 61 (A)--V 2.68684 4.87155 62 (A)--V 2.81029 4.63398 63 (A)--V 2.95251 5.10956 64 (A)--V 3.06361 4.74794 65 (A)--V 3.78741 10.45365 66 (A)--V 4.01765 10.44083 67 (A)--V 4.14441 10.57302 68 (A)--V 4.43024 10.33394 Total kinetic energy from orbitals= 2.270701921179D+02 Exact polarizability: 30.993 -0.676 29.758 0.012 -0.008 18.686 Approx polarizability: 38.206 -3.574 48.970 0.026 -0.013 25.458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208944 0.000049608 -0.000281624 2 8 0.000025968 -0.000001164 0.000063288 3 1 0.000032167 -0.000003179 -0.000039908 4 6 -0.000024505 -0.000036639 0.000081556 5 1 0.000024441 0.000032948 0.000004335 6 1 0.000026889 -0.000013210 0.000023817 7 8 0.000085680 -0.000027611 0.000207833 8 1 0.000038305 -0.000000754 -0.000059298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281624 RMS 0.000091468 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000209( 1) 0.000050( 9) -0.000282( 17) 2 O 0.000026( 2) -0.000001( 10) 0.000063( 18) 3 H 0.000032( 3) -0.000003( 11) -0.000040( 19) 4 C -0.000025( 4) -0.000037( 12) 0.000082( 20) 5 H 0.000024( 5) 0.000033( 13) 0.000004( 21) 6 H 0.000027( 6) -0.000013( 14) 0.000024( 22) 7 O 0.000086( 7) -0.000028( 15) 0.000208( 23) 8 H 0.000038( 8) -0.000001( 16) -0.000059( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000281624 RMS 0.000091468 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 120.7258616367 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= 3442509. SCF Done: E(RB+HF-LYP) = -229.081410561 A.U. after 9 cycles Convg = 0.8709D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19401 -19.13857 -10.32360 -10.20446 -1.10278 Alpha occ. eigenvalues -- -1.01300 -0.76099 -0.60925 -0.48902 -0.47440 Alpha occ. eigenvalues -- -0.46835 -0.41609 -0.39371 -0.39274 -0.31722 Alpha occ. eigenvalues -- -0.27497 Alpha virt. eigenvalues -- 0.00948 0.07785 0.11141 0.15129 0.16541 Alpha virt. eigenvalues -- 0.21140 0.28821 0.33119 0.52104 0.53933 Alpha virt. eigenvalues -- 0.58061 0.60166 0.61800 0.67149 0.76049 Alpha virt. eigenvalues -- 0.78999 0.84149 0.85591 0.88863 0.92921 Alpha virt. eigenvalues -- 0.93096 0.97107 1.03497 1.06786 1.08876 Alpha virt. eigenvalues -- 1.33328 1.37471 1.40144 1.48764 1.57527 Alpha virt. eigenvalues -- 1.71510 1.73725 1.79861 1.80217 1.83843 Alpha virt. eigenvalues -- 1.89548 1.97552 2.04384 2.18545 2.20831 Alpha virt. eigenvalues -- 2.31590 2.43626 2.45762 2.64064 2.68729 Alpha virt. eigenvalues -- 2.81059 2.95336 3.06389 3.78907 4.01791 Alpha virt. eigenvalues -- 4.14277 4.42851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289686 0.603405 -0.025621 0.345068 -0.018805 -0.018605 2 O 0.603405 7.990317 0.003057 -0.075690 0.001025 0.001208 3 H -0.025621 0.003057 0.520183 0.363346 -0.022563 -0.022737 4 C 0.345068 -0.075690 0.363346 5.268089 0.355373 0.354475 5 H -0.018805 0.001025 -0.022563 0.355373 0.524260 -0.024634 6 H -0.018605 0.001208 -0.022737 0.354475 -0.024634 0.525241 7 O 0.271917 -0.087917 0.003326 -0.105753 0.002573 0.002819 8 H -0.005417 0.011311 -0.000316 0.010816 -0.000319 -0.000324 7 8 1 C 0.271917 -0.005417 2 O -0.087917 0.011311 3 H 0.003326 -0.000316 4 C -0.105753 0.010816 5 H 0.002573 -0.000319 6 H 0.002819 -0.000324 7 O 8.253974 0.216242 8 H 0.216242 0.353731 Mulliken atomic charges: 1 1 C 0.558372 2 O -0.446716 3 H 0.181327 4 C -0.515724 5 H 0.183089 6 H 0.182558 7 O -0.557182 8 H 0.414276 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.558372 2 O -0.446716 3 H 0.000000 4 C 0.031250 5 H 0.000000 6 H 0.000000 7 O -0.142906 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.096128 2 O -0.694982 3 H 0.017461 4 C -0.058232 5 H 0.022748 6 H 0.022763 7 O -0.689241 8 H 0.283356 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.096128 2 O -0.694982 3 H 0.000000 4 C 0.004740 5 H 0.000000 6 H 0.000000 7 O -0.405885 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.7629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4312 Y= -1.4635 Z= 0.0087 Tot= 1.5257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7499 YY= -27.7773 ZZ= -22.7085 XY= 2.1638 XZ= 0.0016 YZ= -0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3286 YY= -4.6987 ZZ= 0.3701 XY= 2.1638 XZ= 0.0016 YZ= -0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3750 YYY= -1.4463 ZZZ= 0.0663 XYY= 0.8898 XXY= -4.5212 XXZ= 0.0263 XZZ= -1.3137 YZZ= -0.4300 YYZ= -0.0457 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5746 YYYY= -120.4676 ZZZZ= -25.2318 XXXY= 11.0365 XXXZ= -0.0119 YYYX= 3.6095 YYYZ= 0.0289 ZZZX= 0.1128 ZZZY= -0.0205 XXYY= -42.6937 XXZZ= -30.3406 YYZZ= -22.8408 XXYZ= -0.0447 YYXZ= -0.1026 ZZXY= -1.0578 N-N= 1.207258616367D+02 E-N=-7.783899650745D+02 KE= 2.270677451869D+02 Exact polarizability: 30.903 -0.697 29.814 0.011 -0.009 18.717 Approx polarizability: 38.093 -3.613 49.121 0.025 -0.013 25.492 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002613147 -0.000694145 -0.000051227 2 8 0.001403853 -0.000014201 -0.000000098 3 1 0.000013708 0.000115102 -0.000003250 4 6 0.000430378 -0.000112424 0.000051260 5 1 -0.000060280 -0.000004677 0.000038314 6 1 -0.000068427 0.000011323 -0.000062111 7 8 0.001246048 0.000933670 0.000027128 8 1 -0.000352134 -0.000234649 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613147 RMS 0.000710513 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 120.7258616367 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= 3442509. SCF Done: E(RB+HF-LYP) = -229.082272927 A.U. after 9 cycles Convg = 0.8422D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19720 -19.13974 -10.32374 -10.19677 -1.10526 Alpha occ. eigenvalues -- -1.01490 -0.75580 -0.60951 -0.48802 -0.47490 Alpha occ. eigenvalues -- -0.46594 -0.40875 -0.39371 -0.39004 -0.31967 Alpha occ. eigenvalues -- -0.27599 Alpha virt. eigenvalues -- 0.01001 0.07028 0.11972 0.16107 0.17415 Alpha virt. eigenvalues -- 0.21611 0.28908 0.33225 0.52396 0.54257 Alpha virt. eigenvalues -- 0.58534 0.60612 0.62266 0.67018 0.76145 Alpha virt. eigenvalues -- 0.78615 0.84907 0.85680 0.89150 0.92876 Alpha virt. eigenvalues -- 0.93762 0.96891 1.03298 1.06671 1.08963 Alpha virt. eigenvalues -- 1.33337 1.37679 1.40019 1.48760 1.57527 Alpha virt. eigenvalues -- 1.71303 1.73796 1.79750 1.80167 1.84066 Alpha virt. eigenvalues -- 1.89458 1.97779 2.04484 2.19039 2.21460 Alpha virt. eigenvalues -- 2.31690 2.43737 2.45744 2.63972 2.68639 Alpha virt. eigenvalues -- 2.80999 2.95165 3.06333 3.78575 4.01736 Alpha virt. eigenvalues -- 4.14605 4.43197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298077 0.601471 -0.026416 0.350720 -0.019362 -0.019199 2 O 0.601471 7.999209 0.002559 -0.075439 0.001074 0.001258 3 H -0.026416 0.002559 0.507347 0.366009 -0.021628 -0.021828 4 C 0.350720 -0.075439 0.366009 5.253380 0.356607 0.355777 5 H -0.019362 0.001074 -0.021628 0.356607 0.515563 -0.023688 6 H -0.019199 0.001258 -0.021828 0.355777 -0.023688 0.516685 7 O 0.266511 -0.088025 0.003271 -0.103356 0.002348 0.002572 8 H -0.005041 0.012306 -0.000324 0.011042 -0.000336 -0.000342 7 8 1 C 0.266511 -0.005041 2 O -0.088025 0.012306 3 H 0.003271 -0.000324 4 C -0.103356 0.011042 5 H 0.002348 -0.000336 6 H 0.002572 -0.000342 7 O 8.260744 0.211510 8 H 0.211510 0.368885 Mulliken atomic charges: 1 1 C 0.553238 2 O -0.454413 3 H 0.191008 4 C -0.514742 5 H 0.189423 6 H 0.188763 7 O -0.555576 8 H 0.402299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.553238 2 O -0.454413 3 H 0.000000 4 C 0.054452 5 H 0.000000 6 H 0.000000 7 O -0.153277 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.098259 2 O -0.704635 3 H 0.026060 4 C -0.064675 5 H 0.030564 6 H 0.030431 7 O -0.683659 8 H 0.267655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.098259 2 O -0.704635 3 H 0.000000 4 C 0.022380 5 H 0.000000 6 H 0.000000 7 O -0.416004 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.6439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7290 Y= -1.4700 Z= 0.0089 Tot= 1.6409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6017 YY= -27.8027 ZZ= -22.6711 XY= 2.1257 XZ= 0.0021 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4235 YY= -4.7776 ZZ= 0.3541 XY= 2.1257 XZ= 0.0021 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9197 YYY= -1.4579 ZZZ= 0.0693 XYY= 1.2406 XXY= -4.4504 XXZ= 0.0263 XZZ= -1.1338 YZZ= -0.4680 YYZ= -0.0482 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.1184 YYYY= -120.5705 ZZZZ= -25.1122 XXXY= 10.7903 XXXZ= -0.0112 YYYX= 3.5985 YYYZ= 0.0295 ZZZX= 0.1187 ZZZY= -0.0218 XXYY= -42.6165 XXZZ= -30.1276 YYZZ= -22.8171 XXYZ= -0.0474 YYXZ= -0.1069 ZZXY= -1.1348 N-N= 1.207258616367D+02 E-N=-7.784223577668D+02 KE= 2.270726505715D+02 Exact polarizability: 31.093 -0.654 29.704 0.012 -0.008 18.654 Approx polarizability: 38.335 -3.535 48.825 0.027 -0.013 25.426 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002523357 -0.000001998 -0.000043228 2 8 -0.001434276 0.000156208 0.000001985 3 1 0.000090811 -0.000144612 0.000008335 4 6 -0.000545600 0.000227243 0.000022867 5 1 0.000104557 0.000031914 -0.000099439 6 1 0.000098751 0.000052380 0.000082817 7 8 -0.001280245 -0.000497224 0.000026443 8 1 0.000442644 0.000176089 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523357 RMS 0.000676539 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 120.7258616367 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= 3442509. SCF Done: E(RB+HF-LYP) = -229.082930088 A.U. after 9 cycles Convg = 0.4746D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19441 -19.13995 -10.32407 -10.20030 -1.10357 Alpha occ. eigenvalues -- -1.01420 -0.75806 -0.60841 -0.48893 -0.47427 Alpha occ. eigenvalues -- -0.46675 -0.41270 -0.39295 -0.39131 -0.31838 Alpha occ. eigenvalues -- -0.27638 Alpha virt. eigenvalues -- 0.00956 0.07582 0.11684 0.15456 0.17150 Alpha virt. eigenvalues -- 0.21416 0.28869 0.33085 0.52223 0.54181 Alpha virt. eigenvalues -- 0.58319 0.60469 0.61992 0.67022 0.76163 Alpha virt. eigenvalues -- 0.78959 0.84642 0.85431 0.88892 0.93122 Alpha virt. eigenvalues -- 0.93378 0.97198 1.03274 1.06630 1.08939 Alpha virt. eigenvalues -- 1.33441 1.37580 1.40073 1.48837 1.57431 Alpha virt. eigenvalues -- 1.71559 1.73760 1.79693 1.80154 1.83946 Alpha virt. eigenvalues -- 1.89495 1.97647 2.04399 2.18842 2.21170 Alpha virt. eigenvalues -- 2.31725 2.43700 2.45791 2.63950 2.68748 Alpha virt. eigenvalues -- 2.81083 2.95072 3.06340 3.78881 4.01662 Alpha virt. eigenvalues -- 4.14428 4.43023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290720 0.600606 -0.026478 0.349094 -0.018713 -0.018514 2 O 0.600606 8.005303 0.002808 -0.076161 0.001074 0.001252 3 H -0.026478 0.002808 0.524095 0.363186 -0.022466 -0.022614 4 C 0.349094 -0.076161 0.363186 5.259500 0.356708 0.355938 5 H -0.018713 0.001074 -0.022466 0.356708 0.513819 -0.023200 6 H -0.018514 0.001252 -0.022614 0.355938 -0.023200 0.514333 7 O 0.273490 -0.087968 0.003359 -0.104136 0.002342 0.002574 8 H -0.005285 0.011472 -0.000323 0.010868 -0.000321 -0.000326 7 8 1 C 0.273490 -0.005285 2 O -0.087968 0.011472 3 H 0.003359 -0.000323 4 C -0.104136 0.010868 5 H 0.002342 -0.000321 6 H 0.002574 -0.000326 7 O 8.246481 0.214429 8 H 0.214429 0.360359 Mulliken atomic charges: 1 1 C 0.555079 2 O -0.458385 3 H 0.178434 4 C -0.514997 5 H 0.190757 6 H 0.190556 7 O -0.550571 8 H 0.409127 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555079 2 O -0.458385 3 H 0.000000 4 C 0.044750 5 H 0.000000 6 H 0.000000 7 O -0.141444 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.100686 2 O -0.710398 3 H 0.016107 4 C -0.063452 5 H 0.030646 6 H 0.030894 7 O -0.681458 8 H 0.276976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.100686 2 O -0.710398 3 H 0.000000 4 C 0.014195 5 H 0.000000 6 H 0.000000 7 O -0.404483 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.6928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5830 Y= -1.6098 Z= 0.0088 Tot= 1.7121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6614 YY= -27.8127 ZZ= -22.6672 XY= 2.1206 XZ= 0.0021 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3857 YY= -4.7656 ZZ= 0.3799 XY= 2.1206 XZ= 0.0021 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6765 YYY= -1.8244 ZZZ= 0.0682 XYY= 1.0675 XXY= -4.7592 XXZ= 0.0272 XZZ= -1.1823 YZZ= -0.5266 YYZ= -0.0478 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8092 YYYY= -120.6311 ZZZZ= -25.0966 XXXY= 10.6282 XXXZ= -0.0089 YYYX= 3.6204 YYYZ= 0.0333 ZZZX= 0.1168 ZZZY= -0.0192 XXYY= -42.6682 XXZZ= -30.1458 YYZZ= -22.8107 XXYZ= -0.0400 YYXZ= -0.1060 ZZXY= -1.1454 N-N= 1.207258616367D+02 E-N=-7.784114990922D+02 KE= 2.270696787175D+02 Exact polarizability: 30.972 -0.620 29.785 0.012 -0.011 18.641 Approx polarizability: 38.175 -3.456 48.979 0.026 -0.016 25.403 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165025 -0.003498023 -0.000044981 2 8 -0.000595852 0.001986719 0.000000810 3 1 0.000113686 0.000061185 -0.000002340 4 6 -0.000192387 0.000024352 0.000033599 5 1 -0.000000406 -0.000083684 -0.000165127 6 1 -0.000006812 -0.000049070 0.000152012 7 8 0.000891351 0.002103986 0.000025024 8 1 -0.000044553 -0.000545465 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498023 RMS 0.000961859 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 120.7258616367 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= 3442509. SCF Done: E(RB+HF-LYP) = -229.080748988 A.U. after 9 cycles Convg = 0.5017D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19680 -19.13836 -10.32325 -10.20092 -1.10449 Alpha occ. eigenvalues -- -1.01368 -0.75868 -0.61035 -0.48791 -0.47524 Alpha occ. eigenvalues -- -0.46739 -0.41217 -0.39350 -0.39259 -0.31849 Alpha occ. eigenvalues -- -0.27458 Alpha virt. eigenvalues -- 0.00996 0.07272 0.11391 0.15780 0.16805 Alpha virt. eigenvalues -- 0.21346 0.28849 0.33261 0.52285 0.54023 Alpha virt. eigenvalues -- 0.58280 0.60294 0.62066 0.67143 0.76046 Alpha virt. eigenvalues -- 0.78642 0.84422 0.85866 0.89101 0.92840 Alpha virt. eigenvalues -- 0.93317 0.96780 1.03525 1.06818 1.08910 Alpha virt. eigenvalues -- 1.33225 1.37571 1.40089 1.48685 1.57624 Alpha virt. eigenvalues -- 1.71255 1.73762 1.79918 1.80232 1.83963 Alpha virt. eigenvalues -- 1.89508 1.97683 2.04471 2.18744 2.21122 Alpha virt. eigenvalues -- 2.31556 2.43661 2.45713 2.64087 2.68620 Alpha virt. eigenvalues -- 2.80974 2.95429 3.06382 3.78600 4.01868 Alpha virt. eigenvalues -- 4.14455 4.43024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296839 0.604245 -0.025583 0.347051 -0.019472 -0.019309 2 O 0.604245 7.984268 0.002800 -0.074969 0.001025 0.001214 3 H -0.025583 0.002800 0.503541 0.366115 -0.021719 -0.021945 4 C 0.347051 -0.074969 0.366115 5.261589 0.355285 0.354318 5 H -0.019472 0.001025 -0.021719 0.355285 0.526030 -0.025131 6 H -0.019309 0.001214 -0.021945 0.354318 -0.025131 0.527633 7 O 0.264898 -0.087961 0.003238 -0.104976 0.002579 0.002816 8 H -0.005171 0.012136 -0.000317 0.010995 -0.000334 -0.000340 7 8 1 C 0.264898 -0.005171 2 O -0.087961 0.012136 3 H 0.003238 -0.000317 4 C -0.104976 0.010995 5 H 0.002579 -0.000334 6 H 0.002816 -0.000340 7 O 8.268187 0.213446 8 H 0.213446 0.362044 Mulliken atomic charges: 1 1 C 0.556502 2 O -0.442758 3 H 0.193871 4 C -0.515409 5 H 0.181738 6 H 0.180744 7 O -0.562228 8 H 0.407541 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.556502 2 O -0.442758 3 H 0.000000 4 C 0.040943 5 H 0.000000 6 H 0.000000 7 O -0.154687 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.093706 2 O -0.689238 3 H 0.027373 4 C -0.059327 5 H 0.022626 6 H 0.022257 7 O -0.691585 8 H 0.274188 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.093706 2 O -0.689238 3 H 0.000000 4 C 0.012929 5 H 0.000000 6 H 0.000000 7 O -0.417397 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.7135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5765 Y= -1.3239 Z= 0.0088 Tot= 1.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6892 YY= -27.7676 ZZ= -22.7124 XY= 2.1693 XZ= 0.0016 YZ= -0.0075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3672 YY= -4.7112 ZZ= 0.3440 XY= 2.1693 XZ= 0.0016 YZ= -0.0075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6220 YYY= -1.0805 ZZZ= 0.0674 XYY= 1.0620 XXY= -4.2138 XXZ= 0.0254 XZZ= -1.2658 YZZ= -0.3715 YYZ= -0.0461 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8734 YYYY= -120.4089 ZZZZ= -25.2478 XXXY= 11.2005 XXXZ= -0.0140 YYYX= 3.5883 YYYZ= 0.0250 ZZZX= 0.1148 ZZZY= -0.0231 XXYY= -42.6419 XXZZ= -30.3222 YYZZ= -22.8473 XXYZ= -0.0521 YYXZ= -0.1034 ZZXY= -1.0468 N-N= 1.207258616367D+02 E-N=-7.784008881190D+02 KE= 2.270706779144D+02 Exact polarizability: 31.015 -0.731 29.732 0.012 -0.005 18.730 Approx polarizability: 38.239 -3.691 48.963 0.026 -0.009 25.514 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086505 0.002793020 -0.000049651 2 8 0.000570991 -0.001815258 0.000001082 3 1 -0.000012925 -0.000079924 0.000007264 4 6 0.000061411 0.000088120 0.000041742 5 1 0.000040534 0.000106270 0.000102365 6 1 0.000033283 0.000107382 -0.000130613 7 8 -0.000946678 -0.001679525 0.000028675 8 1 0.000166879 0.000479915 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793020 RMS 0.000803147 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 120.7258616367 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= 3442509. SCF Done: E(RB+HF-LYP) = -229.081813227 A.U. after 8 cycles Convg = 0.5342D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19560 -19.13915 -10.32367 -10.20061 -1.10401 Alpha occ. eigenvalues -- -1.01396 -0.75837 -0.60938 -0.48840 -0.47474 Alpha occ. eigenvalues -- -0.46708 -0.41241 -0.39327 -0.39194 -0.31845 Alpha occ. eigenvalues -- -0.27548 Alpha virt. eigenvalues -- 0.00975 0.07428 0.11526 0.15621 0.16984 Alpha virt. eigenvalues -- 0.21381 0.28859 0.33175 0.52256 0.54102 Alpha virt. eigenvalues -- 0.58297 0.60377 0.62035 0.67082 0.76108 Alpha virt. eigenvalues -- 0.78796 0.84527 0.85650 0.88998 0.92980 Alpha virt. eigenvalues -- 0.93350 0.96987 1.03394 1.06733 1.08920 Alpha virt. eigenvalues -- 1.33333 1.37577 1.40080 1.48760 1.57527 Alpha virt. eigenvalues -- 1.71408 1.73761 1.79805 1.80194 1.83954 Alpha virt. eigenvalues -- 1.89500 1.97665 2.04434 2.18794 2.21145 Alpha virt. eigenvalues -- 2.31641 2.43680 2.45752 2.64018 2.68684 Alpha virt. eigenvalues -- 2.81028 2.95250 3.06361 3.78741 4.01765 Alpha virt. eigenvalues -- 4.14441 4.43023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293737 0.602450 -0.026029 0.348040 -0.019333 -0.018700 2 O 0.602450 7.994756 0.002809 -0.075557 0.001101 0.001181 3 H -0.026029 0.002809 0.513392 0.364783 -0.022852 -0.021504 4 C 0.348040 -0.075557 0.364783 5.260569 0.354323 0.356695 5 H -0.019333 0.001101 -0.022852 0.354323 0.530224 -0.024177 6 H -0.018700 0.001181 -0.021504 0.356695 -0.024177 0.511102 7 O 0.269205 -0.087955 0.003296 -0.104544 0.002442 0.002715 8 H -0.005234 0.011802 -0.000320 0.010931 -0.000333 -0.000327 7 8 1 C 0.269205 -0.005234 2 O -0.087955 0.011802 3 H 0.003296 -0.000320 4 C -0.104544 0.010931 5 H 0.002442 -0.000333 6 H 0.002715 -0.000327 7 O 8.257307 0.213946 8 H 0.213946 0.361210 Mulliken atomic charges: 1 1 C 0.555865 2 O -0.450586 3 H 0.186426 4 C -0.515239 5 H 0.178606 6 H 0.193015 7 O -0.556412 8 H 0.408326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555865 2 O -0.450586 3 H 0.000000 4 C 0.042807 5 H 0.000000 6 H 0.000000 7 O -0.148086 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.097240 2 O -0.699831 3 H 0.021933 4 C -0.061327 5 H 0.020678 6 H 0.032276 7 O -0.686541 8 H 0.275572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.097240 2 O -0.699831 3 H 0.000000 4 C 0.013560 5 H 0.000000 6 H 0.000000 7 O -0.410969 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.7033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5797 Y= -1.4667 Z= -0.0810 Tot= 1.5792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6753 YY= -27.7885 ZZ= -22.6917 XY= 2.1454 XZ= -0.0676 YZ= 0.0170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3765 YY= -4.7367 ZZ= 0.3602 XY= 2.1454 XZ= -0.0676 YZ= 0.0170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6488 YYY= -1.4529 ZZZ= -0.0816 XYY= 1.0679 XXY= -4.4849 XXZ= -0.1624 XZZ= -1.2277 YZZ= -0.4483 YYZ= -0.1339 XYZ= 0.0468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8397 YYYY= -120.5132 ZZZZ= -25.1806 XXXY= 10.9184 XXXZ= -0.3237 YYYX= 3.6037 YYYZ= 0.0649 ZZZX= -0.0513 ZZZY= 0.0415 XXYY= -42.6482 XXZZ= -30.2415 YYZZ= -22.8284 XXYZ= 0.0517 YYXZ= -0.1568 ZZXY= -1.0947 N-N= 1.207258616367D+02 E-N=-7.784061315287D+02 KE= 2.270701897698D+02 Exact polarizability: 30.992 -0.677 29.755 0.043 -0.053 18.689 Approx polarizability: 38.205 -3.575 48.966 0.055 -0.076 25.463 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047591 -0.000348513 -0.000553738 2 8 -0.000009661 0.000067797 0.000648296 3 1 0.000046163 -0.000024901 -0.000152893 4 6 -0.000057262 0.000064029 -0.000071224 5 1 0.000032688 -0.000129281 0.000002115 6 1 0.000001807 0.000179603 0.000015552 7 8 -0.000028116 0.000223599 0.000763940 8 1 0.000061972 -0.000032332 -0.000652048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763940 RMS 0.000289298 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258616367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 120.7258616367 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= 3442509. SCF Done: E(RB+HF-LYP) = -229.081826306 A.U. after 8 cycles Convg = 0.6048D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19560 -19.13915 -10.32367 -10.20061 -1.10401 Alpha occ. eigenvalues -- -1.01395 -0.75837 -0.60937 -0.48841 -0.47473 Alpha occ. eigenvalues -- -0.46705 -0.41247 -0.39328 -0.39188 -0.31844 Alpha occ. eigenvalues -- -0.27548 Alpha virt. eigenvalues -- 0.00977 0.07429 0.11536 0.15597 0.17001 Alpha virt. eigenvalues -- 0.21381 0.28859 0.33170 0.52248 0.54104 Alpha virt. eigenvalues -- 0.58301 0.60385 0.62028 0.67084 0.76109 Alpha virt. eigenvalues -- 0.78797 0.84529 0.85663 0.88992 0.92979 Alpha virt. eigenvalues -- 0.93350 0.96990 1.03401 1.06732 1.08912 Alpha virt. eigenvalues -- 1.33333 1.37575 1.40081 1.48762 1.57527 Alpha virt. eigenvalues -- 1.71408 1.73761 1.79807 1.80193 1.83955 Alpha virt. eigenvalues -- 1.89501 1.97666 2.04435 2.18792 2.21147 Alpha virt. eigenvalues -- 2.31641 2.43681 2.45752 2.64018 2.68684 Alpha virt. eigenvalues -- 2.81029 2.95251 3.06361 3.78741 4.01765 Alpha virt. eigenvalues -- 4.14441 4.43023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293767 0.602423 -0.026028 0.348097 -0.018845 -0.019116 2 O 0.602423 7.994790 0.002801 -0.075573 0.000999 0.001287 3 H -0.026028 0.002801 0.514044 0.364676 -0.021345 -0.023068 4 C 0.348097 -0.075573 0.364676 5.260549 0.357567 0.353478 5 H -0.018845 0.000999 -0.021345 0.357567 0.509742 -0.024130 6 H -0.019116 0.001287 -0.023068 0.353478 -0.024130 0.530955 7 O 0.269205 -0.087967 0.003301 -0.104558 0.002476 0.002671 8 H -0.005232 0.011802 -0.000320 0.010930 -0.000321 -0.000339 7 8 1 C 0.269205 -0.005232 2 O -0.087967 0.011802 3 H 0.003301 -0.000320 4 C -0.104558 0.010930 5 H 0.002476 -0.000321 6 H 0.002671 -0.000339 7 O 8.257331 0.213951 8 H 0.213951 0.361181 Mulliken atomic charges: 1 1 C 0.555731 2 O -0.450562 3 H 0.185938 4 C -0.515166 5 H 0.193857 6 H 0.178262 7 O -0.556409 8 H 0.408349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555731 2 O -0.450562 3 H 0.000000 4 C 0.042891 5 H 0.000000 6 H 0.000000 7 O -0.148060 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.097231 2 O -0.699831 3 H 0.021601 4 C -0.061471 5 H 0.032570 6 H 0.020858 7 O -0.686560 8 H 0.275602 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.097231 2 O -0.699831 3 H 0.000000 4 C 0.013558 5 H 0.000000 6 H 0.000000 7 O -0.410958 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 253.7028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5799 Y= -1.4667 Z= 0.0985 Tot= 1.5803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6749 YY= -27.7916 ZZ= -22.6883 XY= 2.1450 XZ= 0.0713 YZ= -0.0291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3767 YY= -4.7400 ZZ= 0.3633 XY= 2.1450 XZ= 0.0713 YZ= -0.0291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6491 YYY= -1.4510 ZZZ= 0.2171 XYY= 1.0619 XXY= -4.4867 XXZ= 0.2149 XZZ= -1.2209 YZZ= -0.4493 YYZ= 0.0399 XYZ= -0.0519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8395 YYYY= -120.5250 ZZZZ= -25.1653 XXXY= 10.9138 XXXZ= 0.3004 YYYX= 3.6066 YYYZ= -0.0065 ZZZX= 0.2827 ZZZY= -0.0838 XXYY= -42.6604 XXZZ= -30.2275 YYZZ= -22.8299 XXYZ= -0.1437 YYXZ= -0.0527 ZZXY= -1.0967 N-N= 1.207258616367D+02 E-N=-7.784062508106D+02 KE= 2.270701608681D+02 Exact polarizability: 30.993 -0.676 29.761 -0.019 0.036 18.682 Approx polarizability: 38.207 -3.574 48.974 -0.003 0.051 25.455 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041362 -0.000352320 0.000459421 2 8 -0.000008179 0.000070075 -0.000646443 3 1 0.000050847 -0.000012569 0.000157865 4 6 -0.000068148 0.000067135 0.000144418 5 1 0.000007331 0.000154770 -0.000050538 6 1 0.000024348 -0.000117441 -0.000006618 7 8 -0.000028370 0.000223199 -0.000710299 8 1 0.000063533 -0.000032849 0.000652194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710299 RMS 0.000277192 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= 3 J= 1 Difference= 5.6520852466D-05 Isotropic polarizability= 26.48 Bohr**3. 1 2 3 1 0.309944D+02 2 -0.675844D+00 0.297580D+02 3 0.118154D-01 -0.839823D-02 0.186850D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.9983300687D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 7.6152564748D-04 Max difference in off-diagonal hyperpolarizabilities= 9.4886426623D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.502661D+02 K= 2 block: 1 2 1 -0.112029D+02 2 0.292646D+02 0.138915D+02 K= 3 block: 1 2 3 1 -0.287026D+00 2 -0.124903D+00 -0.157016D+01 3 0.165678D+02 -0.235629D+02 0.175180D+01 Full mass-weighted force constant matrix: Low frequencies --- -7.0771 -0.0004 -0.0002 0.0012 4.2044 7.5954 Low frequencies --- 71.4976 420.2881 545.5227 Diagonal vibrational polarizability: 6.5050563 6.6776785 11.5911486 Diagonal vibrational hyperpolarizability: 8.9165971 -12.2157789 0.4438073 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 -- 71.4701 420.2880 545.5224 Red. masses -- 1.0856 2.9121 1.6619 Frc consts -- 0.0033 0.3031 0.2914 IR Inten -- 0.6107 4.4120 19.8180 Raman Activ -- 0.0664 0.2158 4.6836 Depolar (P) -- 0.7499 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.15 0.00 0.00 0.00 0.23 2 8 0.00 0.00 0.05 0.15 -0.08 0.00 0.00 0.00 -0.06 3 1 0.00 -0.01 -0.53 -0.37 0.42 0.00 0.00 0.00 -0.27 4 6 0.00 0.00 0.00 0.07 0.19 0.00 0.00 0.00 -0.01 5 1 0.04 0.51 0.30 0.33 0.33 0.01 0.40 -0.01 -0.15 6 1 -0.04 -0.49 0.33 0.35 0.34 -0.01 -0.38 0.00 -0.15 7 8 0.00 0.00 -0.05 -0.22 -0.02 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.01 -0.15 0.26 -0.01 0.00 0.01 -0.72 4 5 6 A A A Frequencies -- 581.7740 687.6084 866.1778 Red. masses -- 4.2248 1.4318 3.8547 Frc consts -- 0.8425 0.3989 1.7039 IR Inten -- 42.4119 110.0308 2.6140 Raman Activ -- 3.2141 1.6443 9.2275 Depolar (P) -- 0.7453 0.7499 0.1222 Depolar (U) -- 0.8540 0.8571 0.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.01 0.00 0.00 0.13 -0.13 0.10 0.00 2 8 0.25 0.19 0.00 0.00 0.00 -0.06 -0.07 0.19 0.00 3 1 -0.38 0.12 -0.01 -0.01 0.00 -0.10 0.41 -0.08 0.00 4 6 -0.26 0.06 0.00 0.00 0.00 0.04 0.32 -0.04 0.00 5 1 -0.19 0.09 -0.01 0.22 -0.04 -0.07 0.35 -0.03 0.00 6 1 -0.21 0.09 0.00 -0.21 0.04 -0.07 0.35 -0.03 0.00 7 8 0.09 -0.20 0.00 0.00 0.00 -0.10 -0.13 -0.19 0.00 8 1 -0.03 -0.71 -0.03 0.00 0.00 0.92 -0.22 -0.55 0.00 7 8 9 A A A Frequencies -- 1009.5070 1080.0331 1225.2575 Red. masses -- 1.6122 1.7670 1.9575 Frc consts -- 0.9681 1.2144 1.7314 IR Inten -- 61.0544 9.1701 213.1713 Raman Activ -- 1.5309 0.8820 3.5274 Depolar (P) -- 0.6634 0.7500 0.6639 Depolar (U) -- 0.7977 0.8571 0.7980 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.00 0.00 0.00 0.20 0.13 0.09 0.00 2 8 0.03 -0.03 0.00 0.00 0.00 -0.04 -0.05 0.09 0.00 3 1 0.63 -0.19 0.00 0.02 0.00 0.35 -0.40 0.11 0.00 4 6 -0.01 0.16 0.00 0.00 0.00 -0.17 -0.05 -0.09 0.00 5 1 -0.43 -0.17 -0.07 -0.60 0.17 0.15 0.08 0.13 0.08 6 1 -0.46 -0.16 0.07 0.58 -0.17 0.16 0.09 0.12 -0.09 7 8 -0.06 -0.10 0.00 0.00 0.00 -0.03 -0.01 -0.16 0.00 8 1 0.02 0.23 0.00 0.00 0.00 0.01 0.21 0.81 0.00 10 11 12 A A A Frequencies -- 1363.6962 1434.0843 1500.9320 Red. masses -- 1.7907 1.5430 1.0527 Frc consts -- 1.9621 1.8697 1.3972 IR Inten -- 27.4633 53.9547 13.7312 Raman Activ -- 3.2558 2.2199 16.5052 Depolar (P) -- 0.6188 0.7439 0.7233 Depolar (U) -- 0.7645 0.8531 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.13 0.00 0.11 0.07 0.00 0.03 0.01 0.00 2 8 -0.01 -0.06 0.00 -0.01 -0.03 0.00 -0.01 0.01 0.00 3 1 -0.39 0.19 0.00 0.39 -0.29 0.02 -0.36 0.23 -0.04 4 6 0.02 -0.04 0.00 -0.17 0.01 0.00 0.01 0.05 0.00 5 1 -0.29 0.10 0.17 0.54 0.05 -0.20 0.06 -0.53 -0.36 6 1 -0.29 0.09 -0.18 0.53 0.05 0.19 0.09 -0.48 0.39 7 8 -0.08 0.01 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 8 1 -0.22 -0.67 0.00 -0.08 -0.24 0.00 -0.01 -0.04 0.00 13 14 15 A A A Frequencies -- 1505.0408 1858.4780 3072.9724 Red. masses -- 1.0461 9.2111 1.0374 Frc consts -- 1.3961 18.7446 5.7718 IR Inten -- 8.6038 286.3443 2.0196 Raman Activ -- 15.2123 4.8387 105.6300 Depolar (P) -- 0.7499 0.3333 0.0219 Depolar (U) -- 0.8571 0.5000 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.37 0.59 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.20 -0.38 0.00 0.00 0.00 0.00 3 1 -0.02 0.03 0.73 -0.21 0.13 0.00 0.19 0.36 -0.01 4 6 0.00 0.00 -0.05 0.05 -0.04 0.00 -0.04 0.03 0.00 5 1 0.36 0.29 0.03 0.11 -0.09 -0.06 0.17 -0.33 0.55 6 1 -0.36 -0.34 0.08 0.12 -0.09 0.07 0.16 -0.34 -0.50 7 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.12 0.44 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3134.6807 3187.5827 3686.3155 Red. masses -- 1.1005 1.1031 1.0640 Frc consts -- 6.3712 6.6040 8.5186 IR Inten -- 5.5363 6.1757 40.7006 Raman Activ -- 62.4926 53.1063 100.1499 Depolar (P) -- 0.7490 0.6952 0.3040 Depolar (U) -- 0.8565 0.8202 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.02 0.44 0.81 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.09 -0.03 -0.09 0.00 0.00 0.00 0.00 5 1 -0.19 0.36 -0.56 -0.07 0.12 -0.22 0.00 0.00 0.00 6 1 0.19 -0.40 -0.56 -0.08 0.15 0.23 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.22 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 160.08130 191.79687 340.67626 X 0.99772 0.06745 0.00004 Y -0.06745 0.99772 -0.00005 Z -0.00004 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54106 0.45159 0.25424 Rotational constants (GHZ): 11.27390 9.40965 5.29753 Zero-point vibrational energy 162880.1 (Joules/Mol) 38.92927 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.83 604.70 784.88 837.04 989.31 (Kelvin) 1246.24 1452.45 1553.92 1762.87 1962.05 2063.32 2159.50 2165.42 2673.93 4421.32 4510.10 4586.21 5303.78 Zero-point correction= 0.062038 (Hartree/Particle) Thermal correction to Energy= 0.066597 Thermal correction to Enthalpy= 0.067541 Thermal correction to Gibbs Free Energy= 0.034834 Sum of electronic and zero-point Energies= -229.019749 Sum of electronic and thermal Energies= -229.015190 Sum of electronic and thermal Enthalpies= -229.014246 Sum of electronic and thermal Free Energies= -229.046952 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.790 14.213 68.836 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.863 Vibrational 40.013 8.251 6.777 Vibration 1 0.598 1.968 4.112 Vibration 2 0.783 1.426 0.891 Vibration 3 0.901 1.149 0.554 Vibration 4 0.939 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.949029D-16 -16.022721 -36.893677 Total V=0 0.325537D+13 12.512600 28.811326 Vib (Bot) 0.141827D-27 -27.848240 -64.122943 Vib (Bot) 1 0.288514D+01 0.460167 1.059574 Vib (Bot) 2 0.417692D+00 -0.379144 -0.873012 Vib (Bot) 3 0.288909D+00 -0.539239 -1.241644 Vib (Bot) 4 0.261461D+00 -0.582593 -1.341469 Vib (V=0) 0.486497D+01 0.687080 1.582060 Vib (V=0) 1 0.342815D+01 0.535059 1.232020 Vib (V=0) 2 0.115151D+01 0.061268 0.141075 Vib (V=0) 3 0.107747D+01 0.032404 0.074613 Vib (V=0) 4 0.106424D+01 0.027038 0.062257 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.366107D+05 4.563608 10.508097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208944 0.000049608 -0.000281624 2 8 0.000025968 -0.000001164 0.000063288 3 1 0.000032167 -0.000003179 -0.000039908 4 6 -0.000024505 -0.000036639 0.000081556 5 1 0.000024441 0.000032948 0.000004335 6 1 0.000026889 -0.000013210 0.000023817 7 8 0.000085680 -0.000027611 0.000207833 8 1 0.000038305 -0.000000754 -0.000059298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281624 RMS 0.000091468 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000209( 1) 0.000050( 9) -0.000282( 17) 2 O 0.000026( 2) -0.000001( 10) 0.000063( 18) 3 H 0.000032( 3) -0.000003( 11) -0.000040( 19) 4 C -0.000025( 4) -0.000037( 12) 0.000082( 20) 5 H 0.000024( 5) 0.000033( 13) 0.000004( 21) 6 H 0.000027( 6) -0.000013( 14) 0.000024( 22) 7 O 0.000086( 7) -0.000028( 15) 0.000208( 23) 8 H 0.000038( 8) -0.000001( 16) -0.000059( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000281624 RMS 0.000091468 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. Eigenvalues --- 0.00033 0.01879 0.02193 0.04699 0.05021 Eigenvalues --- 0.06830 0.09359 0.10601 0.14556 0.22838 Eigenvalues --- 0.29231 0.41597 0.60220 0.74101 0.74411 Eigenvalues --- 0.86294 0.99226 1.72059 Angle between quadratic step and forces= 86.68 degrees. Linear search not attempted -- first point. TrRot= -0.000071 0.002317 -0.000042 1.553993 0.005000 -1.551714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03341 -0.00021 0.00000 -0.00042 -0.00047 -0.03389 Y1 0.00269 0.00005 0.00000 0.00065 0.00435 0.00704 Z1 0.29354 -0.00028 0.00000 -0.00050 -0.00055 0.29298 X2 0.06441 0.00003 0.00000 0.00032 0.00041 0.06483 Y2 0.00470 0.00000 0.00000 0.01642 0.03177 0.03647 Z2 2.57793 0.00006 0.00000 -0.00037 -0.00055 2.57737 X3 3.94166 0.00003 0.00000 0.00011 0.00009 3.94175 Y3 -0.00686 0.00000 0.00000 -0.03251 -0.02321 -0.03007 Z3 -0.40172 -0.00004 0.00000 0.00089 0.00067 -0.40106 X4 2.19127 -0.00002 0.00000 0.00003 -0.00009 2.19118 Y4 -0.03487 -0.00004 0.00000 -0.00132 -0.00144 -0.03631 Z4 -1.48751 0.00008 0.00000 0.00022 0.00017 -1.48733 X5 2.12062 0.00002 0.00000 -0.01688 -0.01327 2.10734 Y5 -1.73370 0.00003 0.00000 0.01701 0.01069 -1.72301 Z5 -2.66734 0.00000 0.00000 -0.02460 -0.01623 -2.68357 X6 2.11473 0.00003 0.00000 0.01821 0.01422 2.12894 Y6 1.59910 -0.00001 0.00000 0.01799 0.01149 1.61059 Z6 -2.75432 0.00002 0.00000 0.02367 0.01538 -2.73894 X7 -2.25733 0.00009 0.00000 -0.00044 -0.00063 -2.25796 Y7 0.03099 -0.00003 0.00000 -0.01411 -0.02189 0.00910 Z7 -0.99112 0.00021 0.00000 0.00045 0.00055 -0.99057 X8 -3.58082 0.00004 0.00000 -0.00012 -0.00025 -3.58107 Y8 0.04896 0.00000 0.00000 -0.00737 -0.01175 0.03721 Z8 0.29275 -0.00006 0.00000 0.00048 0.00056 0.29332 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.031769 0.001800 NO RMS Displacement 0.011750 0.001200 NO Predicted change in Energy=-8.317145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4O2|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetic acid(CH3COOH)||0,1|C,-0.01 76819847,0.0014234064,0.1553338501|O,0.0340868509,0.0024861017,1.36418 00913|H,2.0858371495,-0.0036279824,-0.2125836429|C,1.1595689296,-0.018 4499585,-0.7871541944|H,1.1221812009,-0.917432666,-1.4114975897|H,1.11 90661429,0.8462085126,-1.4575227466|O,-1.1945266486,0.0164018384,-0.52 44792071|H,-1.8948877812,0.025907928,0.1549189719||Version=x86-Win32-G 03RevB.04|State=1-A|HF=-229.0817864|RMSD=8.530e-009|RMSF=9.147e-005|Di pole=-0.0874932,-0.0035876,-0.614346|DipoleDeriv=1.5409764,-0.0192326, 0.1367465,-0.0192356,0.2683589,0.0028979,0.2533169,0.000767,1.4821955, 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 20:20:19 2010.