Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3028. 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 11-Jan-2011 ********************************************* %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; -------------------------------------- Methacrylic acid (2-Methylpropenoic ac -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.79024 0.10656 -1.54928 C 0.77386 -0.01717 -0.16297 O 1.80566 -0.11722 0.47948 C -0.78442 -0.12098 1.71088 C -0.63645 -0.01055 0.40951 H -1.75754 -0.12344 2.18379 H 1.75102 0.08835 -1.78646 H 0.07319 -0.21478 2.36487 C -1.78831 0.12501 -0.57756 H -1.77781 -0.69365 -1.29325 H -1.70594 1.05379 -1.13711 H -2.7382 0.11716 -0.05257 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 8 0 0.790240 0.106562 -1.549283 2 6 0 0.773864 -0.017173 -0.162971 3 8 0 1.805664 -0.117222 0.479477 4 6 0 -0.784424 -0.120976 1.710884 5 6 0 -0.636455 -0.010552 0.409509 6 1 0 -1.757543 -0.123441 2.183786 7 1 0 1.751017 0.088349 -1.786458 8 1 0 0.073190 -0.214777 2.364874 9 6 0 -1.788310 0.125009 -0.577561 10 1 0 -1.777813 -0.693648 -1.293252 11 1 0 -1.705938 1.053793 -1.137106 12 1 0 -2.738199 0.117161 -0.052573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.391920 0.000000 3 O 2.279700 1.219574 0.000000 4 C 3.627676 2.439338 2.867914 0.000000 5 C 2.426116 1.522096 2.445448 1.314407 0.000000 6 H 4.525473 3.453488 3.949829 1.081944 2.101818 7 H 0.989786 1.897807 2.275897 4.324775 3.245315 8 H 3.992249 2.630588 2.562363 1.082590 2.090157 9 C 2.755631 2.599391 3.754018 2.511031 1.522975 10 H 2.701996 2.871621 4.039324 3.215526 2.160721 11 H 2.701489 2.871468 4.039303 3.215637 2.160705 12 H 3.832771 3.516365 4.580906 2.642675 2.155728 6 7 8 9 10 6 H 0.000000 7 H 5.302611 0.000000 8 H 1.841933 4.487822 0.000000 9 C 2.772672 3.740269 3.498365 0.000000 10 H 3.523541 3.647932 4.127640 1.087439 0.000000 11 H 3.523758 3.647503 4.127764 1.087435 1.755875 12 H 2.453748 4.812509 3.722653 1.085340 1.766079 11 12 11 H 0.000000 12 H 1.766084 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 1.285021 -1.176790 -0.000162 2 6 0 0.781723 0.120951 0.000022 3 8 0 1.521381 1.090624 0.000165 4 6 0 -1.336461 1.330772 -0.000141 5 6 0 -0.739883 0.159550 -0.000027 6 1 0 -2.413785 1.430649 -0.000121 7 1 0 2.267819 -1.059384 -0.000121 8 1 0 -0.763910 2.249568 -0.000133 9 6 0 -1.470610 -1.176673 0.000123 10 1 0 -1.202866 -1.759573 0.878226 11 1 0 -1.202552 -1.759919 -0.877649 12 1 0 -2.544526 -1.019613 -0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2310976 3.4385064 2.1015463 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 2.428337700893 -2.223810237203 -0.000306188364 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 O1 Shell 2 SP 3 bf 2 - 5 2.428337700893 -2.223810237203 -0.000306188364 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 O1 Shell 3 SP 1 bf 6 - 9 2.428337700893 -2.223810237203 -0.000306188364 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 2.428337700893 -2.223810237203 -0.000306188364 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.477241942274 0.228564577755 0.000042201300 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 C2 Shell 6 SP 3 bf 17 - 20 1.477241942274 0.228564577755 0.000042201300 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 C2 Shell 7 SP 1 bf 21 - 24 1.477241942274 0.228564577755 0.000042201300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.477241942274 0.228564577755 0.000042201300 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 2.874992673576 2.060981603661 0.000312185278 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 O3 Shell 10 SP 3 bf 32 - 35 2.874992673576 2.060981603661 0.000312185278 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 O3 Shell 11 SP 1 bf 36 - 39 2.874992673576 2.060981603661 0.000312185278 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 2.874992673576 2.060981603661 0.000312185278 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.525545064684 2.514793931854 -0.000266879288 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 14 SP 3 bf 47 - 50 -2.525545064684 2.514793931854 -0.000266879288 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 15 SP 1 bf 51 - 54 -2.525545064684 2.514793931854 -0.000266879288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.525545064684 2.514793931854 -0.000266879288 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.398176930364 0.301505259209 -0.000050439891 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 C5 Shell 18 SP 3 bf 62 - 65 -1.398176930364 0.301505259209 -0.000050439891 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 C5 Shell 19 SP 1 bf 66 - 69 -1.398176930364 0.301505259209 -0.000050439891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.398176930364 0.301505259209 -0.000050439891 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -4.561392882579 2.703534942801 -0.000228580438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -4.561392882579 2.703534942801 -0.000228580438 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.285556413628 -2.001946116996 -0.000228585254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.285556413628 -2.001946116996 -0.000228585254 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -1.443581071308 4.251068142760 -0.000251032629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -1.443581071308 4.251068142760 -0.000251032629 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -2.779051065016 -2.223590485645 0.000232755357 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 C9 Shell 28 SP 3 bf 83 - 86 -2.779051065016 -2.223590485645 0.000232755357 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 C9 Shell 29 SP 1 bf 87 - 90 -2.779051065016 -2.223590485645 0.000232755357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -2.779051065016 -2.223590485645 0.000232755357 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.273086996580 -3.325111848445 1.659605784689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.273086996580 -3.325111848445 1.659605784689 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.272493903998 -3.325765563882 -1.658516075536 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.272493903998 -3.325765563882 -1.658516075536 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.808457848174 -1.926790186942 -0.000175311010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.808457848174 -1.926790186942 -0.000175311010 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 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) (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) (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. 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) = -306.477291237 A.U. after 15 cycles Convg = 0.4427D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 46.52 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) (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) (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 -- -19.19616 -19.14146 -10.32506 -10.21514 -10.19648 Alpha occ. eigenvalues -- -10.18787 -1.09204 -1.00825 -0.81416 -0.70056 Alpha occ. eigenvalues -- -0.65240 -0.54851 -0.49239 -0.47970 -0.44676 Alpha occ. eigenvalues -- -0.43140 -0.41663 -0.40955 -0.39208 -0.36367 Alpha occ. eigenvalues -- -0.32004 -0.27678 -0.27504 Alpha virt. eigenvalues -- -0.04148 0.07234 0.07837 0.11531 0.13092 Alpha virt. eigenvalues -- 0.15952 0.17496 0.18427 0.22586 0.25141 Alpha virt. eigenvalues -- 0.32814 0.34001 0.34677 0.50155 0.51403 Alpha virt. eigenvalues -- 0.52727 0.57285 0.61085 0.62521 0.63794 Alpha virt. eigenvalues -- 0.67976 0.70231 0.72655 0.73751 0.76279 Alpha virt. eigenvalues -- 0.81284 0.83585 0.86212 0.88416 0.91923 Alpha virt. eigenvalues -- 0.93326 0.94175 0.95052 0.99956 1.04240 Alpha virt. eigenvalues -- 1.05697 1.08572 1.16259 1.20268 1.32256 Alpha virt. eigenvalues -- 1.33262 1.36274 1.41728 1.42544 1.59397 Alpha virt. eigenvalues -- 1.64093 1.64506 1.72622 1.75354 1.78521 Alpha virt. eigenvalues -- 1.80901 1.83762 1.88897 1.90933 1.95106 Alpha virt. eigenvalues -- 2.01808 2.04449 2.06559 2.17831 2.27356 Alpha virt. eigenvalues -- 2.27364 2.34951 2.39397 2.39686 2.43441 Alpha virt. eigenvalues -- 2.48595 2.56090 2.65042 2.70958 2.78715 Alpha virt. eigenvalues -- 2.91275 3.04305 3.14126 3.82965 4.05431 Alpha virt. eigenvalues -- 4.16411 4.24569 4.35491 4.53558 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19616 -19.14146 -10.32506 -10.21514 -10.19648 1 1 O 1S 0.99271 0.00012 -0.00002 0.00002 -0.00005 2 2S 0.02571 0.00020 0.00027 0.00001 -0.00021 3 2PX 0.00065 -0.00006 0.00010 0.00000 0.00002 4 2PY 0.00073 -0.00001 -0.00003 -0.00003 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01328 -0.00133 -0.00026 -0.00044 0.00121 7 3PX -0.00081 0.00067 -0.00062 0.00014 -0.00026 8 3PY 0.00080 -0.00016 -0.00132 -0.00001 0.00035 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00820 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2S 0.90886 3 2PX 0.87478 4 2PY 0.95322 5 2PZ 1.07851 6 3S 0.98414 7 3PX 0.48700 8 3PY 0.55184 9 3PZ 0.73315 10 4XX 0.02650 11 4YY 0.00273 12 4ZZ -0.01286 13 4XY 0.00464 14 4XZ 0.00018 15 4YZ 0.00458 16 2 C 1S 1.99204 17 2S 0.73448 18 2PX 0.74656 19 2PY 0.65680 20 2PZ 0.49558 21 3S 0.30455 22 3PX 0.15605 23 3PY 0.01471 24 3PZ 0.28996 25 4XX 0.01409 26 4YY 0.02236 27 4ZZ -0.02887 28 4XY 0.03183 29 4XZ 0.00978 30 4YZ 0.02135 31 3 O 1S 1.99244 32 2S 0.90478 33 2PX 1.03003 34 2PY 0.98293 35 2PZ 0.85720 36 3S 1.03859 37 3PX 0.58026 38 3PY 0.52136 39 3PZ 0.56621 40 4XX -0.00986 41 4YY -0.00536 42 4ZZ -0.01062 43 4XY 0.00857 44 4XZ 0.00372 45 4YZ 0.00674 46 4 C 1S 1.99175 47 2S 0.70895 48 2PX 0.75535 49 2PY 0.78120 50 2PZ 0.53403 51 3S 0.60574 52 3PX 0.28300 53 3PY 0.27561 54 3PZ 0.41625 55 4XX 0.01420 56 4YY 0.00885 57 4ZZ -0.02560 58 4XY 0.01026 59 4XZ 0.00112 60 4YZ 0.00421 61 5 C 1S 1.99191 62 2S 0.71287 63 2PX 0.69838 64 2PY 0.77740 65 2PZ 0.58326 66 3S 0.48012 67 3PX 0.14139 68 3PY 0.06607 69 3PZ 0.39581 70 4XX 0.00355 71 4YY 0.00434 72 4ZZ -0.02311 73 4XY 0.01051 74 4XZ 0.00234 75 4YZ 0.00765 76 6 H 1S 0.53040 77 2S 0.31787 78 7 H 1S 0.45804 79 2S 0.13240 80 8 H 1S 0.52481 81 2S 0.29715 82 9 C 1S 1.99188 83 2S 0.67818 84 2PX 0.71860 85 2PY 0.69998 86 2PZ 0.72843 87 3S 0.63538 88 3PX 0.33396 89 3PY 0.31991 90 3PZ 0.36719 91 4XX 0.00673 92 4YY -0.00192 93 4ZZ 0.00575 94 4XY 0.00559 95 4XZ 0.00220 96 4YZ 0.01100 97 10 H 1S 0.52557 98 2S 0.30120 99 11 H 1S 0.52557 100 2S 0.30119 101 12 H 1S 0.53005 102 2S 0.31762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.276678 0.258505 -0.089119 0.004360 -0.081119 -0.000056 2 C 0.258505 4.386833 0.561313 -0.034964 0.349126 0.005295 3 O -0.089119 0.561313 8.052753 -0.004957 -0.080621 0.000234 4 C 0.004360 -0.034964 -0.004957 5.132854 0.637773 0.352538 5 C -0.081119 0.349126 -0.080621 0.637773 4.780715 -0.023221 6 H -0.000056 0.005295 0.000234 0.352538 -0.023221 0.556276 7 H 0.214846 -0.007371 0.011619 -0.000299 0.010059 0.000004 8 H 0.000298 -0.012732 0.012534 0.354299 -0.024211 -0.038714 9 C -0.000453 -0.041125 0.003315 -0.072362 0.359565 -0.009341 10 H 0.002731 -0.003616 -0.000019 0.001247 -0.025160 0.000191 11 H 0.002737 -0.003623 -0.000019 0.001252 -0.025153 0.000191 12 H 0.000238 0.003619 -0.000044 -0.006836 -0.025276 0.004879 7 8 9 10 11 12 1 O 0.214846 0.000298 -0.000453 0.002731 0.002737 0.000238 2 C -0.007371 -0.012732 -0.041125 -0.003616 -0.003623 0.003619 3 O 0.011619 0.012534 0.003315 -0.000019 -0.000019 -0.000044 4 C -0.000299 0.354299 -0.072362 0.001247 0.001252 -0.006836 5 C 0.010059 -0.024211 0.359565 -0.025160 -0.025153 -0.025276 6 H 0.000004 -0.038714 -0.009341 0.000191 0.000191 0.004879 7 H 0.362161 -0.000039 -0.000501 -0.000025 -0.000025 0.000006 8 H -0.000039 0.524606 0.006369 -0.000183 -0.000183 -0.000084 9 C -0.000501 0.006369 5.161990 0.366906 0.366897 0.361583 10 H -0.000025 -0.000183 0.366906 0.543319 -0.030827 -0.027792 11 H -0.000025 -0.000183 0.366897 -0.030827 0.543306 -0.027790 12 H 0.000006 -0.000084 0.361583 -0.027792 -0.027790 0.565171 Mulliken atomic charges: 1 1 O -0.589646 2 C 0.538740 3 O -0.466990 4 C -0.364906 5 C 0.147523 6 H 0.151725 7 H 0.409565 8 H 0.178039 9 C -0.502843 10 H 0.173228 11 H 0.173237 12 H 0.152327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.180081 2 C 0.538740 3 O -0.466990 4 C -0.035142 5 C 0.147523 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004050 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.688961 2 C 1.114720 3 O -0.714612 4 C -0.065850 5 C -0.060482 6 H 0.033633 7 H 0.282076 8 H 0.064546 9 C 0.037248 10 H 0.004839 11 H 0.004863 12 H -0.012019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.406885 2 C 1.114720 3 O -0.714612 4 C 0.032329 5 C -0.060482 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.034930 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.8187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0942 Y= -1.1421 Z= -0.0001 Tot= 1.5816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8358 YY= -36.6010 ZZ= -35.6491 XY= -4.6529 XZ= -0.0006 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5262 YY= -2.2390 ZZ= -1.2871 XY= -4.6529 XZ= -0.0006 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6510 YYY= 1.6416 ZZZ= 0.0011 XYY= -1.6411 XXY= -9.9801 XXZ= -0.0016 XZZ= 5.3876 YZZ= -1.9958 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5612 YYYY= -276.1228 ZZZZ= -38.5784 XXXY= -34.9858 XXXZ= -0.0023 YYYX= -8.6709 YYYZ= 0.0010 ZZZX= -0.0012 ZZZY= 0.0005 XXYY= -110.8430 XXZZ= -75.5553 YYZZ= -53.0159 XXYZ= -0.0002 YYXZ= -0.0009 ZZXY= 1.7667 N-N= 2.264880208785D+02 E-N=-1.168909519751D+03 KE= 3.036158106364D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19616 29.02685 2 (A)--O -19.14146 29.02642 3 (A)--O -10.32506 15.88891 4 (A)--O -10.21514 15.88084 5 (A)--O -10.19648 15.87790 6 (A)--O -10.18787 15.88152 7 (A)--O -1.09204 2.48140 8 (A)--O -1.00825 2.83111 9 (A)--O -0.81416 1.56005 10 (A)--O -0.70056 1.43379 11 (A)--O -0.65240 1.71397 12 (A)--O -0.54851 1.67593 13 (A)--O -0.49239 1.29850 14 (A)--O -0.47970 2.36518 15 (A)--O -0.44676 1.35993 16 (A)--O -0.43140 1.39920 17 (A)--O -0.41663 1.92229 18 (A)--O -0.40955 1.27838 19 (A)--O -0.39208 1.36951 20 (A)--O -0.36367 1.54901 21 (A)--O -0.32004 2.28411 22 (A)--O -0.27678 2.39216 23 (A)--O -0.27504 1.31096 24 (A)--V -0.04148 1.68441 25 (A)--V 0.07234 1.34611 26 (A)--V 0.07837 1.83493 27 (A)--V 0.11531 0.99128 28 (A)--V 0.13092 1.17149 29 (A)--V 0.15952 1.19395 30 (A)--V 0.17496 1.15830 31 (A)--V 0.18427 1.04887 32 (A)--V 0.22586 2.31808 33 (A)--V 0.25141 2.18143 34 (A)--V 0.32814 1.72117 35 (A)--V 0.34001 2.09383 36 (A)--V 0.34677 1.31753 37 (A)--V 0.50155 1.88616 38 (A)--V 0.51403 2.09718 39 (A)--V 0.52727 2.07884 40 (A)--V 0.57285 1.91807 41 (A)--V 0.61085 2.10258 42 (A)--V 0.62521 2.09615 43 (A)--V 0.63794 2.14259 44 (A)--V 0.67976 2.46316 45 (A)--V 0.70231 2.64509 46 (A)--V 0.72655 2.24258 47 (A)--V 0.73751 2.38680 48 (A)--V 0.76279 2.60821 49 (A)--V 0.81284 2.65573 50 (A)--V 0.83585 2.81286 51 (A)--V 0.86212 2.77131 52 (A)--V 0.88416 2.60183 53 (A)--V 0.91923 2.64416 54 (A)--V 0.93326 2.96029 55 (A)--V 0.94175 3.28883 56 (A)--V 0.95052 2.78308 57 (A)--V 0.99956 2.41105 58 (A)--V 1.04240 3.34497 59 (A)--V 1.05697 2.57425 60 (A)--V 1.08572 2.80808 61 (A)--V 1.16259 2.43180 62 (A)--V 1.20268 2.83091 63 (A)--V 1.32256 2.83611 64 (A)--V 1.33262 2.46601 65 (A)--V 1.36274 2.54723 66 (A)--V 1.41728 2.83273 67 (A)--V 1.42544 2.63030 68 (A)--V 1.59397 2.83627 69 (A)--V 1.64093 2.77530 70 (A)--V 1.64506 3.12144 71 (A)--V 1.72622 2.83672 72 (A)--V 1.75354 3.06812 73 (A)--V 1.78521 2.86021 74 (A)--V 1.80901 3.18186 75 (A)--V 1.83762 3.29484 76 (A)--V 1.88897 3.07383 77 (A)--V 1.90933 3.32553 78 (A)--V 1.95106 3.23076 79 (A)--V 2.01808 3.37610 80 (A)--V 2.04449 3.29521 81 (A)--V 2.06559 3.48676 82 (A)--V 2.17831 3.51503 83 (A)--V 2.27356 3.60967 84 (A)--V 2.27364 3.69581 85 (A)--V 2.34951 3.83425 86 (A)--V 2.39397 3.65563 87 (A)--V 2.39686 3.77791 88 (A)--V 2.43441 3.70719 89 (A)--V 2.48595 4.46492 90 (A)--V 2.56090 4.18176 91 (A)--V 2.65042 3.91287 92 (A)--V 2.70958 4.59607 93 (A)--V 2.78715 4.66958 94 (A)--V 2.91275 4.89996 95 (A)--V 3.04305 5.13936 96 (A)--V 3.14126 4.80108 97 (A)--V 3.82965 10.44339 98 (A)--V 4.05431 10.09916 99 (A)--V 4.16411 10.12109 100 (A)--V 4.24569 10.66996 101 (A)--V 4.35491 10.94682 102 (A)--V 4.53558 10.44549 Total kinetic energy from orbitals= 3.036158106364D+02 Exact polarizability: 56.676 -5.831 57.776 0.001 -0.001 25.113 Approx polarizability: 77.473 -9.114 91.497 0.003 -0.001 35.790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009821385 -0.002202249 0.020017359 2 6 0.002115299 0.000343803 -0.004739280 3 8 -0.012235783 0.001170476 -0.007447733 4 6 0.001674792 -0.002385893 0.025791233 5 6 0.007257747 0.003472791 -0.042167919 6 1 -0.003601523 0.000150586 0.000000180 7 1 -0.012379770 0.000233808 0.003065498 8 1 0.002586037 -0.000179307 0.000863229 9 6 0.010040878 -0.001283761 0.009797470 10 1 -0.000235489 -0.003103309 -0.004282360 11 1 0.000046552 0.003821502 -0.003664746 12 1 -0.005090125 -0.000038447 0.002767071 ------------------------------------------------------------------- Cartesian Forces: Max 0.042167919 RMS 0.010169972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.009821( 1) -0.002202( 13) 0.020017( 25) 2 C 0.002115( 2) 0.000344( 14) -0.004739( 26) 3 O -0.012236( 3) 0.001170( 15) -0.007448( 27) 4 C 0.001675( 4) -0.002386( 16) 0.025791( 28) 5 C 0.007258( 5) 0.003473( 17) -0.042168( 29) 6 H -0.003602( 6) 0.000151( 18) 0.000000( 30) 7 H -0.012380( 7) 0.000234( 19) 0.003065( 31) 8 H 0.002586( 8) -0.000179( 20) 0.000863( 32) 9 C 0.010041( 9) -0.001284( 21) 0.009797( 33) 10 H -0.000235( 10) -0.003103( 22) -0.004282( 34) 11 H 0.000047( 11) 0.003822( 23) -0.003665( 35) 12 H -0.005090( 12) -0.000038( 24) 0.002767( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.042167919 RMS 0.010169972 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 226.4880208785 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. SCF Done: E(RB+HF-LYP) = -306.478205964 A.U. after 10 cycles Convg = 0.6468D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19885 -19.14331 -10.32642 -10.21266 -10.19388 Alpha occ. eigenvalues -- -10.18349 -1.09446 -1.01055 -0.81167 -0.69699 Alpha occ. eigenvalues -- -0.65236 -0.54811 -0.49067 -0.48168 -0.44701 Alpha occ. eigenvalues -- -0.42847 -0.41713 -0.40728 -0.38892 -0.36152 Alpha occ. eigenvalues -- -0.32235 -0.27857 -0.27286 Alpha virt. eigenvalues -- -0.04082 0.06682 0.07927 0.12115 0.13428 Alpha virt. eigenvalues -- 0.16251 0.17998 0.18771 0.22744 0.25276 Alpha virt. eigenvalues -- 0.32804 0.34117 0.35020 0.50392 0.51791 Alpha virt. eigenvalues -- 0.52785 0.57389 0.61021 0.62846 0.63891 Alpha virt. eigenvalues -- 0.68257 0.70322 0.72858 0.73881 0.76056 Alpha virt. eigenvalues -- 0.81052 0.83923 0.86440 0.88550 0.92245 Alpha virt. eigenvalues -- 0.93275 0.94060 0.95499 0.99956 1.03994 Alpha virt. eigenvalues -- 1.05739 1.08479 1.16637 1.20298 1.32345 Alpha virt. eigenvalues -- 1.33266 1.36419 1.41622 1.42524 1.59409 Alpha virt. eigenvalues -- 1.64257 1.64522 1.72496 1.75206 1.78401 Alpha virt. eigenvalues -- 1.80766 1.83995 1.88953 1.90812 1.95267 Alpha virt. eigenvalues -- 2.01783 2.04627 2.06756 2.18083 2.27517 Alpha virt. eigenvalues -- 2.27560 2.35139 2.39598 2.39726 2.43466 Alpha virt. eigenvalues -- 2.48650 2.56157 2.64924 2.70964 2.78716 Alpha virt. eigenvalues -- 2.91145 3.04250 3.14104 3.82701 4.05562 Alpha virt. eigenvalues -- 4.16666 4.24594 4.35572 4.53647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.278593 0.256822 -0.089212 0.004311 -0.080128 -0.000055 2 C 0.256822 4.390673 0.560390 -0.035688 0.351436 0.005252 3 O -0.089212 0.560390 8.059806 -0.005067 -0.080667 0.000231 4 C 0.004311 -0.035688 -0.005067 5.128559 0.638062 0.354054 5 C -0.080128 0.351436 -0.080667 0.638062 4.779975 -0.022388 6 H -0.000055 0.005252 0.000231 0.354054 -0.022388 0.543395 7 H 0.212732 -0.007387 0.012024 -0.000306 0.010188 0.000004 8 H 0.000295 -0.012909 0.012313 0.354720 -0.025592 -0.037946 9 C -0.000637 -0.041773 0.003299 -0.070986 0.359501 -0.008993 10 H 0.002680 -0.003608 -0.000019 0.001193 -0.025689 0.000188 11 H 0.002686 -0.003615 -0.000019 0.001198 -0.025682 0.000188 12 H 0.000230 0.003599 -0.000044 -0.006542 -0.025060 0.004711 7 8 9 10 11 12 1 O 0.212732 0.000295 -0.000637 0.002680 0.002686 0.000230 2 C -0.007387 -0.012909 -0.041773 -0.003608 -0.003615 0.003599 3 O 0.012024 0.012313 0.003299 -0.000019 -0.000019 -0.000044 4 C -0.000306 0.354720 -0.070986 0.001193 0.001198 -0.006542 5 C 0.010188 -0.025592 0.359501 -0.025689 -0.025682 -0.025060 6 H 0.000004 -0.037946 -0.008993 0.000188 0.000188 0.004711 7 H 0.370060 -0.000039 -0.000503 -0.000023 -0.000023 0.000006 8 H -0.000039 0.527736 0.006316 -0.000184 -0.000184 -0.000076 9 C -0.000503 0.006316 5.158959 0.366911 0.366902 0.364019 10 H -0.000023 -0.000184 0.366911 0.545062 -0.031209 -0.027114 11 H -0.000023 -0.000184 0.366902 -0.031209 0.545052 -0.027113 12 H 0.000006 -0.000076 0.364019 -0.027114 -0.027113 0.552167 Mulliken atomic charges: 1 1 O -0.588316 2 C 0.536807 3 O -0.473036 4 C -0.363508 5 C 0.146043 6 H 0.161358 7 H 0.403268 8 H 0.175551 9 C -0.503016 10 H 0.171812 11 H 0.171819 12 H 0.161219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.185049 2 C 0.536807 3 O -0.473036 4 C -0.026599 5 C 0.146043 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.001834 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.686304 2 C 1.120799 3 O -0.723840 4 C -0.059719 5 C -0.068793 6 H 0.041479 7 H 0.273686 8 H 0.062708 9 C 0.036238 10 H 0.004113 11 H 0.004134 12 H -0.004500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.412618 2 C 1.120799 3 O -0.723840 4 C 0.044467 5 C -0.068793 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.039985 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.6699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3666 Y= -1.1139 Z= -0.0001 Tot= 1.7631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6531 YY= -36.5853 ZZ= -35.6475 XY= -4.7074 XZ= -0.0006 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6422 YY= -2.2900 ZZ= -1.3522 XY= -4.7074 XZ= -0.0006 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7117 YYY= 1.7315 ZZZ= 0.0011 XYY= -2.1553 XXY= -9.8259 XXZ= -0.0016 XZZ= 5.2725 YZZ= -1.9583 YYZ= -0.0005 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.3878 YYYY= -276.0734 ZZZZ= -38.5799 XXXY= -35.0265 XXXZ= -0.0022 YYYX= -8.8766 YYYZ= 0.0010 ZZZX= -0.0012 ZZZY= 0.0005 XXYY= -110.3426 XXZZ= -75.4592 YYZZ= -53.0043 XXYZ= -0.0003 YYXZ= -0.0009 ZZXY= 1.7100 N-N= 2.264880208785D+02 E-N=-1.168940014609D+03 KE= 3.036193913373D+02 Exact polarizability: 56.778 -5.908 57.753 0.001 -0.001 25.120 Approx polarizability: 77.716 -9.319 91.357 0.003 -0.001 35.800 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003261282 0.021614697 0.000005465 2 6 0.000766050 -0.003314214 -0.000005958 3 8 -0.007012188 -0.011022591 -0.000000982 4 6 -0.007617976 0.025108881 0.000006176 5 6 0.022166302 -0.037602943 0.000007910 6 1 -0.003228437 -0.001250594 -0.000002858 7 1 -0.013063575 -0.001277534 -0.000000468 8 1 0.002016016 0.001804139 -0.000004158 9 6 0.005850456 0.012762128 -0.000006148 10 1 0.001176193 -0.003763145 0.003546678 11 1 0.001175242 -0.003766660 -0.003545084 12 1 -0.005489365 0.000707834 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.037602943 RMS 0.010178238 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 226.4880208785 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. SCF Done: E(RB+HF-LYP) = -306.476578897 A.U. after 10 cycles Convg = 0.6793D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19347 -19.13961 -10.32369 -10.21764 -10.19912 Alpha occ. eigenvalues -- -10.19227 -1.08963 -1.00596 -0.81671 -0.70418 Alpha occ. eigenvalues -- -0.65252 -0.54894 -0.49422 -0.47772 -0.44694 Alpha occ. eigenvalues -- -0.43431 -0.41642 -0.41143 -0.39504 -0.36562 Alpha occ. eigenvalues -- -0.31780 -0.27716 -0.27496 Alpha virt. eigenvalues -- -0.04223 0.07752 0.07758 0.10927 0.12777 Alpha virt. eigenvalues -- 0.15620 0.17022 0.18082 0.22384 0.25051 Alpha virt. eigenvalues -- 0.32803 0.33891 0.34358 0.49902 0.51008 Alpha virt. eigenvalues -- 0.52669 0.57185 0.61146 0.62200 0.63683 Alpha virt. eigenvalues -- 0.67695 0.70143 0.72453 0.73602 0.76515 Alpha virt. eigenvalues -- 0.81525 0.83239 0.85965 0.88240 0.91596 Alpha virt. eigenvalues -- 0.93410 0.94307 0.94613 0.99961 1.04486 Alpha virt. eigenvalues -- 1.05658 1.08670 1.15880 1.20242 1.32165 Alpha virt. eigenvalues -- 1.33255 1.36109 1.41835 1.42581 1.59388 Alpha virt. eigenvalues -- 1.63921 1.64488 1.72748 1.75497 1.78640 Alpha virt. eigenvalues -- 1.81021 1.83541 1.88843 1.91043 1.94950 Alpha virt. eigenvalues -- 2.01837 2.04271 2.06361 2.17576 2.27146 Alpha virt. eigenvalues -- 2.27201 2.34754 2.39190 2.39659 2.43425 Alpha virt. eigenvalues -- 2.48539 2.56026 2.65162 2.70946 2.78716 Alpha virt. eigenvalues -- 2.91402 3.04363 3.14150 3.83227 4.05293 Alpha virt. eigenvalues -- 4.16151 4.24540 4.35415 4.53472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.274840 0.260159 -0.089028 0.004411 -0.082098 -0.000057 2 C 0.260159 4.383365 0.562114 -0.034233 0.346637 0.005338 3 O -0.089028 0.562114 8.045781 -0.004852 -0.080557 0.000236 4 C 0.004411 -0.034233 -0.004852 5.137391 0.637368 0.350809 5 C -0.082098 0.346637 -0.080557 0.637368 4.781821 -0.024068 6 H -0.000057 0.005338 0.000236 0.350809 -0.024068 0.569490 7 H 0.216827 -0.007355 0.011224 -0.000292 0.009927 0.000004 8 H 0.000302 -0.012549 0.012758 0.353871 -0.022859 -0.039490 9 C -0.000261 -0.040462 0.003332 -0.073746 0.359496 -0.009703 10 H 0.002783 -0.003625 -0.000019 0.001302 -0.024632 0.000194 11 H 0.002789 -0.003631 -0.000019 0.001306 -0.024626 0.000194 12 H 0.000246 0.003639 -0.000045 -0.007146 -0.025471 0.005055 7 8 9 10 11 12 1 O 0.216827 0.000302 -0.000261 0.002783 0.002789 0.000246 2 C -0.007355 -0.012549 -0.040462 -0.003625 -0.003631 0.003639 3 O 0.011224 0.012758 0.003332 -0.000019 -0.000019 -0.000045 4 C -0.000292 0.353871 -0.073746 0.001302 0.001306 -0.007146 5 C 0.009927 -0.022859 0.359496 -0.024632 -0.024626 -0.025471 6 H 0.000004 -0.039490 -0.009703 0.000194 0.000194 0.005055 7 H 0.354483 -0.000038 -0.000499 -0.000026 -0.000026 0.000006 8 H -0.000038 0.521493 0.006424 -0.000181 -0.000181 -0.000092 9 C -0.000499 0.006424 5.165383 0.366901 0.366893 0.358886 10 H -0.000026 -0.000181 0.366901 0.541561 -0.030448 -0.028473 11 H -0.000026 -0.000181 0.366893 -0.030448 0.541545 -0.028471 12 H 0.000006 -0.000092 0.358886 -0.028473 -0.028471 0.578509 Mulliken atomic charges: 1 1 O -0.590913 2 C 0.540605 3 O -0.460926 4 C -0.366188 5 C 0.149060 6 H 0.142000 7 H 0.415765 8 H 0.180543 9 C -0.502645 10 H 0.174664 11 H 0.174676 12 H 0.143358 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.175148 2 C 0.540605 3 O -0.460926 4 C -0.043645 5 C 0.149060 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.009946 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.691450 2 C 1.108514 3 O -0.705368 4 C -0.071875 5 C -0.052225 6 H 0.025734 7 H 0.290321 8 H 0.066389 9 C 0.038287 10 H 0.005623 11 H 0.005649 12 H -0.019599 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.401128 2 C 1.108514 3 O -0.705368 4 C 0.020248 5 C -0.052225 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.029959 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.9710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8222 Y= -1.1699 Z= -0.0001 Tot= 1.4299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0234 YY= -36.6165 ZZ= -35.6509 XY= -4.5979 XZ= -0.0006 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4068 YY= -2.1862 ZZ= -1.2207 XY= -4.5979 XZ= -0.0006 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.5955 YYY= 1.5519 ZZZ= 0.0011 XYY= -1.1271 XXY= -10.1323 XXZ= -0.0015 XZZ= 5.5022 YZZ= -2.0334 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.8033 YYYY= -276.1721 ZZZZ= -38.5770 XXXY= -34.9369 XXXZ= -0.0024 YYYX= -8.4621 YYYZ= 0.0011 ZZZX= -0.0012 ZZZY= 0.0006 XXYY= -111.3532 XXZZ= -75.6540 YYZZ= -53.0274 XXYZ= -0.0001 YYXZ= -0.0009 ZZXY= 1.8238 N-N= 2.264880208785D+02 E-N=-1.168878707032D+03 KE= 3.036122713062D+02 Exact polarizability: 56.591 -5.757 57.800 0.001 -0.001 25.105 Approx polarizability: 77.276 -8.916 91.643 0.003 -0.001 35.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001010530 0.022974986 0.000005612 2 6 0.006504326 -0.004104549 -0.000005850 3 8 -0.010614935 -0.011630033 -0.000001084 4 6 -0.007404530 0.024596472 0.000005998 5 6 0.021127124 -0.036576804 0.000007826 6 1 -0.003546419 -0.001298784 -0.000002753 7 1 -0.012233546 -0.001727651 -0.000000552 8 1 0.002219955 0.001654703 -0.000004116 9 6 0.006064208 0.012769256 -0.000006113 10 1 0.001446233 -0.003771100 0.003414453 11 1 0.001445287 -0.003774448 -0.003412727 12 1 -0.006018234 0.000887953 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.036576804 RMS 0.010202607 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 226.4880208785 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. SCF Done: E(RB+HF-LYP) = -306.478243586 A.U. after 10 cycles Convg = 0.4982D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19530 -19.14267 -10.32591 -10.21628 -10.19832 Alpha occ. eigenvalues -- -10.18528 -1.09201 -1.00869 -0.81472 -0.69983 Alpha occ. eigenvalues -- -0.65227 -0.54911 -0.49316 -0.48030 -0.44638 Alpha occ. eigenvalues -- -0.43226 -0.41637 -0.40768 -0.39069 -0.36424 Alpha occ. eigenvalues -- -0.31990 -0.27786 -0.27626 Alpha virt. eigenvalues -- -0.04292 0.07438 0.07787 0.11531 0.13221 Alpha virt. eigenvalues -- 0.15680 0.17597 0.18805 0.22631 0.25069 Alpha virt. eigenvalues -- 0.32750 0.33917 0.34401 0.50062 0.51526 Alpha virt. eigenvalues -- 0.52845 0.57318 0.61101 0.62425 0.63587 Alpha virt. eigenvalues -- 0.67832 0.70307 0.72636 0.73795 0.76441 Alpha virt. eigenvalues -- 0.81151 0.83273 0.86512 0.88398 0.91926 Alpha virt. eigenvalues -- 0.93433 0.94316 0.95272 0.99870 1.04116 Alpha virt. eigenvalues -- 1.05794 1.08429 1.16190 1.20213 1.32174 Alpha virt. eigenvalues -- 1.33212 1.36231 1.41776 1.42518 1.59483 Alpha virt. eigenvalues -- 1.63942 1.64467 1.72709 1.75317 1.78420 Alpha virt. eigenvalues -- 1.80831 1.83751 1.88873 1.90912 1.95172 Alpha virt. eigenvalues -- 2.01702 2.04489 2.06502 2.17696 2.27458 Alpha virt. eigenvalues -- 2.27512 2.35025 2.39285 2.39786 2.43460 Alpha virt. eigenvalues -- 2.48481 2.56101 2.64927 2.70900 2.78717 Alpha virt. eigenvalues -- 2.91114 3.04209 3.14056 3.83029 4.05365 Alpha virt. eigenvalues -- 4.16259 4.24611 4.35516 4.53497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.266243 0.262395 -0.089092 0.004413 -0.080848 -0.000056 2 C 0.262395 4.385473 0.559835 -0.035746 0.348663 0.005303 3 O -0.089092 0.559835 8.060650 -0.005015 -0.080933 0.000234 4 C 0.004413 -0.035746 -0.005015 5.140149 0.636770 0.351576 5 C -0.080848 0.348663 -0.080933 0.636770 4.778244 -0.022114 6 H -0.000056 0.005303 0.000234 0.351576 -0.022114 0.560163 7 H 0.215518 -0.007323 0.011262 -0.000303 0.009983 0.000004 8 H 0.000302 -0.012944 0.012886 0.352315 -0.023918 -0.040145 9 C -0.000536 -0.040752 0.003271 -0.072437 0.361192 -0.009200 10 H 0.002678 -0.003742 -0.000019 0.001305 -0.024952 0.000186 11 H 0.002684 -0.003748 -0.000019 0.001309 -0.024945 0.000185 12 H 0.000235 0.003709 -0.000044 -0.007255 -0.025656 0.004902 7 8 9 10 11 12 1 O 0.215518 0.000302 -0.000536 0.002678 0.002684 0.000235 2 C -0.007323 -0.012944 -0.040752 -0.003742 -0.003748 0.003709 3 O 0.011262 0.012886 0.003271 -0.000019 -0.000019 -0.000044 4 C -0.000303 0.352315 -0.072437 0.001305 0.001309 -0.007255 5 C 0.009983 -0.023918 0.361192 -0.024952 -0.024945 -0.025656 6 H 0.000004 -0.040145 -0.009200 0.000186 0.000185 0.004902 7 H 0.359976 -0.000039 -0.000474 -0.000025 -0.000025 0.000005 8 H -0.000039 0.536362 0.006406 -0.000184 -0.000184 -0.000079 9 C -0.000474 0.006406 5.158225 0.367785 0.367777 0.361766 10 H -0.000025 -0.000184 0.367785 0.535337 -0.029605 -0.027524 11 H -0.000025 -0.000184 0.367777 -0.029605 0.535321 -0.027523 12 H 0.000005 -0.000079 0.361766 -0.027524 -0.027523 0.564959 Mulliken atomic charges: 1 1 O -0.583936 2 C 0.538877 3 O -0.473016 4 C -0.367080 5 C 0.148514 6 H 0.148962 7 H 0.411441 8 H 0.169221 9 C -0.503023 10 H 0.178761 11 H 0.178773 12 H 0.152504 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.172495 2 C 0.538877 3 O -0.473016 4 C -0.048897 5 C 0.148514 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.007016 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.683890 2 C 1.114664 3 O -0.721475 4 C -0.073009 5 C -0.051924 6 H 0.030831 7 H 0.284875 8 H 0.057788 9 C 0.031202 10 H 0.010984 11 H 0.011009 12 H -0.011054 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.399015 2 C 1.114664 3 O -0.721475 4 C 0.015610 5 C -0.051924 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.042141 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.8666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0661 Y= -1.4199 Z= -0.0001 Tot= 1.7756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8603 YY= -36.6644 ZZ= -35.6258 XY= -4.5332 XZ= -0.0007 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5232 YY= -2.2809 ZZ= -1.2423 XY= -4.5332 XZ= -0.0007 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8343 YYY= 0.3234 ZZZ= 0.0012 XYY= -1.5691 XXY= -10.6653 XXZ= -0.0016 XZZ= 5.3863 YZZ= -2.1899 YYZ= -0.0005 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.6801 YYYY= -276.7127 ZZZZ= -38.4979 XXXY= -34.4874 XXXZ= -0.0024 YYYX= -7.7954 YYYZ= 0.0011 ZZZX= -0.0013 ZZZY= 0.0005 XXYY= -110.8982 XXZZ= -75.5542 YYZZ= -52.9417 XXYZ= -0.0002 YYXZ= -0.0010 ZZXY= 1.9221 N-N= 2.264880208785D+02 E-N=-1.168903551640D+03 KE= 3.036146283339D+02 Exact polarizability: 56.599 -5.853 57.917 0.001 -0.001 25.061 Approx polarizability: 77.331 -9.208 91.823 0.003 -0.001 35.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001317246 0.024351084 0.000005717 2 6 0.004136562 -0.006542106 -0.000006280 3 8 -0.008306630 -0.009766819 -0.000000864 4 6 -0.007510240 0.024907370 0.000005946 5 6 0.021150674 -0.037357066 0.000008016 6 1 -0.003405817 -0.001397130 -0.000002769 7 1 -0.012547855 -0.002049524 -0.000000502 8 1 0.002241916 0.001748280 -0.000004100 9 6 0.005956454 0.012849445 -0.000006191 10 1 0.001333779 -0.003741981 0.003330763 11 1 0.001332721 -0.003745367 -0.003329094 12 1 -0.005698810 0.000743812 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.037357066 RMS 0.010286665 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 226.4880208785 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. SCF Done: E(RB+HF-LYP) = -306.476545208 A.U. after 10 cycles Convg = 0.5053D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19704 -19.14025 -10.32421 -10.21401 -10.19465 Alpha occ. eigenvalues -- -10.19048 -1.09212 -1.00780 -0.81366 -0.70133 Alpha occ. eigenvalues -- -0.65253 -0.54793 -0.49169 -0.47916 -0.44727 Alpha occ. eigenvalues -- -0.43068 -0.41683 -0.41137 -0.39337 -0.36300 Alpha occ. eigenvalues -- -0.32017 -0.27570 -0.27381 Alpha virt. eigenvalues -- -0.04005 0.07025 0.07882 0.11450 0.12953 Alpha virt. eigenvalues -- 0.16255 0.17431 0.18052 0.22533 0.25224 Alpha virt. eigenvalues -- 0.32869 0.34092 0.34963 0.50241 0.51278 Alpha virt. eigenvalues -- 0.52606 0.57248 0.61061 0.62624 0.63998 Alpha virt. eigenvalues -- 0.68119 0.70161 0.72674 0.73710 0.76109 Alpha virt. eigenvalues -- 0.81422 0.83895 0.85910 0.88412 0.91873 Alpha virt. eigenvalues -- 0.93268 0.94030 0.94848 1.00032 1.04369 Alpha virt. eigenvalues -- 1.05611 1.08715 1.16331 1.20323 1.32337 Alpha virt. eigenvalues -- 1.33307 1.36318 1.41683 1.42569 1.59310 Alpha virt. eigenvalues -- 1.64242 1.64542 1.72535 1.75389 1.78621 Alpha virt. eigenvalues -- 1.80968 1.83773 1.88921 1.90953 1.95040 Alpha virt. eigenvalues -- 2.01914 2.04408 2.06614 2.17965 2.27199 Alpha virt. eigenvalues -- 2.27268 2.34879 2.39509 2.39584 2.43423 Alpha virt. eigenvalues -- 2.48709 2.56079 2.65157 2.71014 2.78713 Alpha virt. eigenvalues -- 2.91435 3.04401 3.14196 3.82898 4.05493 Alpha virt. eigenvalues -- 4.16561 4.24526 4.35469 4.53620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.287166 0.254537 -0.089144 0.004309 -0.081380 -0.000056 2 C 0.254537 4.388489 0.562705 -0.034192 0.349531 0.005289 3 O -0.089144 0.562705 8.044908 -0.004908 -0.080299 0.000233 4 C 0.004309 -0.034192 -0.004908 5.126048 0.638490 0.353483 5 C -0.081380 0.349531 -0.080299 0.638490 4.783579 -0.024313 6 H -0.000056 0.005289 0.000233 0.353483 -0.024313 0.552434 7 H 0.214138 -0.007407 0.011986 -0.000296 0.010136 0.000004 8 H 0.000294 -0.012535 0.012190 0.356068 -0.024471 -0.037321 9 C -0.000371 -0.041530 0.003360 -0.072308 0.357732 -0.009485 10 H 0.002784 -0.003488 -0.000019 0.001190 -0.025362 0.000196 11 H 0.002790 -0.003495 -0.000019 0.001194 -0.025356 0.000196 12 H 0.000240 0.003531 -0.000044 -0.006415 -0.024883 0.004858 7 8 9 10 11 12 1 O 0.214138 0.000294 -0.000371 0.002784 0.002790 0.000240 2 C -0.007407 -0.012535 -0.041530 -0.003488 -0.003495 0.003531 3 O 0.011986 0.012190 0.003360 -0.000019 -0.000019 -0.000044 4 C -0.000296 0.356068 -0.072308 0.001190 0.001194 -0.006415 5 C 0.010136 -0.024471 0.357732 -0.025362 -0.025356 -0.024883 6 H 0.000004 -0.037321 -0.009485 0.000196 0.000196 0.004858 7 H 0.364371 -0.000038 -0.000528 -0.000024 -0.000024 0.000006 8 H -0.000038 0.513181 0.006334 -0.000181 -0.000181 -0.000089 9 C -0.000528 0.006334 5.166259 0.365926 0.365917 0.361378 10 H -0.000024 -0.000181 0.365926 0.551441 -0.032081 -0.028059 11 H -0.000024 -0.000181 0.365917 -0.032081 0.551431 -0.028058 12 H 0.000006 -0.000089 0.361378 -0.028059 -0.028058 0.565365 Mulliken atomic charges: 1 1 O -0.595308 2 C 0.538564 3 O -0.460948 4 C -0.362662 5 C 0.146597 6 H 0.154480 7 H 0.407678 8 H 0.186748 9 C -0.502684 10 H 0.167679 11 H 0.167686 12 H 0.152171 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.187630 2 C 0.538564 3 O -0.460948 4 C -0.021434 5 C 0.146597 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.015149 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.693911 2 C 1.114627 3 O -0.707711 4 C -0.058789 5 C -0.068889 6 H 0.036443 7 H 0.279259 8 H 0.071233 9 C 0.043219 10 H -0.001286 11 H -0.001264 12 H -0.012930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.414652 2 C 1.114627 3 O -0.707711 4 C 0.048887 5 C -0.068889 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.027738 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.7730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1221 Y= -0.8649 Z= -0.0001 Tot= 1.4167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8113 YY= -36.5400 ZZ= -35.6731 XY= -4.7721 XZ= -0.0006 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5302 YY= -2.1985 ZZ= -1.3316 XY= -4.7721 XZ= -0.0006 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4675 YYY= 2.9551 ZZZ= 0.0011 XYY= -1.7106 XXY= -9.2960 XXZ= -0.0016 XZZ= 5.3895 YZZ= -1.8018 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.4457 YYYY= -275.5612 ZZZZ= -38.6607 XXXY= -35.4811 XXXZ= -0.0022 YYYX= -9.5439 YYYZ= 0.0009 ZZZX= -0.0011 ZZZY= 0.0006 XXYY= -110.7925 XXZZ= -75.5576 YYZZ= -53.0934 XXYZ= -0.0002 YYXZ= -0.0008 ZZXY= 1.6113 N-N= 2.264880208785D+02 E-N=-1.168915180712D+03 KE= 3.036169595411D+02 Exact polarizability: 56.750 -5.806 57.642 0.001 -0.001 25.164 Approx polarizability: 77.617 -9.015 91.190 0.003 -0.001 35.852 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002972579 0.020230103 0.000005361 2 6 0.003157731 -0.000877215 -0.000005524 3 8 -0.009349647 -0.012887657 -0.000001203 4 6 -0.007527934 0.024798625 0.000006227 5 6 0.022126823 -0.036821841 0.000007718 6 1 -0.003340588 -0.001148201 -0.000002843 7 1 -0.012779494 -0.000960429 -0.000000519 8 1 0.002000107 0.001734421 -0.000004173 9 6 0.005938367 0.012705818 -0.000006077 10 1 0.001291429 -0.003812062 0.003638001 11 1 0.001290588 -0.003815547 -0.003636347 12 1 -0.005779962 0.000853984 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.036821841 RMS 0.010100706 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 226.4880208785 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. SCF Done: E(RB+HF-LYP) = -306.477336125 A.U. after 8 cycles Convg = 0.6011D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19616 -19.14146 -10.32506 -10.21514 -10.19648 Alpha occ. eigenvalues -- -10.18788 -1.09204 -1.00826 -0.81417 -0.70056 Alpha occ. eigenvalues -- -0.65240 -0.54851 -0.49239 -0.47970 -0.44676 Alpha occ. eigenvalues -- -0.43140 -0.41663 -0.40956 -0.39208 -0.36367 Alpha occ. eigenvalues -- -0.32004 -0.27678 -0.27504 Alpha virt. eigenvalues -- -0.04149 0.07233 0.07837 0.11529 0.13086 Alpha virt. eigenvalues -- 0.15948 0.17487 0.18444 0.22586 0.25141 Alpha virt. eigenvalues -- 0.32814 0.34001 0.34677 0.50151 0.51405 Alpha virt. eigenvalues -- 0.52725 0.57287 0.61083 0.62518 0.63796 Alpha virt. eigenvalues -- 0.67976 0.70231 0.72654 0.73752 0.76278 Alpha virt. eigenvalues -- 0.81284 0.83584 0.86210 0.88416 0.91924 Alpha virt. eigenvalues -- 0.93325 0.94172 0.95056 0.99956 1.04240 Alpha virt. eigenvalues -- 1.05698 1.08572 1.16260 1.20268 1.32256 Alpha virt. eigenvalues -- 1.33262 1.36273 1.41728 1.42544 1.59397 Alpha virt. eigenvalues -- 1.64093 1.64505 1.72622 1.75353 1.78521 Alpha virt. eigenvalues -- 1.80901 1.83761 1.88897 1.90933 1.95106 Alpha virt. eigenvalues -- 2.01808 2.04449 2.06559 2.17831 2.27356 Alpha virt. eigenvalues -- 2.27364 2.34951 2.39396 2.39686 2.43441 Alpha virt. eigenvalues -- 2.48595 2.56090 2.65042 2.70958 2.78714 Alpha virt. eigenvalues -- 2.91275 3.04304 3.14126 3.82965 4.05430 Alpha virt. eigenvalues -- 4.16411 4.24569 4.35491 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.276688 0.258486 -0.089116 0.004361 -0.081117 -0.000056 2 C 0.258486 4.386933 0.561266 -0.034964 0.349103 0.005295 3 O -0.089116 0.561266 8.052789 -0.004958 -0.080618 0.000234 4 C 0.004361 -0.034964 -0.004958 5.132882 0.637757 0.352537 5 C -0.081117 0.349103 -0.080618 0.637757 4.780759 -0.023222 6 H -0.000056 0.005295 0.000234 0.352537 -0.023222 0.556273 7 H 0.214845 -0.007371 0.011619 -0.000299 0.010058 0.000004 8 H 0.000298 -0.012732 0.012534 0.354298 -0.024211 -0.038714 9 C -0.000453 -0.041119 0.003315 -0.072366 0.359556 -0.009341 10 H 0.002776 -0.003746 -0.000019 0.001294 -0.025590 0.000193 11 H 0.002691 -0.003497 -0.000019 0.001207 -0.024726 0.000189 12 H 0.000238 0.003620 -0.000044 -0.006836 -0.025276 0.004879 7 8 9 10 11 12 1 O 0.214845 0.000298 -0.000453 0.002776 0.002691 0.000238 2 C -0.007371 -0.012732 -0.041119 -0.003746 -0.003497 0.003620 3 O 0.011619 0.012534 0.003315 -0.000019 -0.000019 -0.000044 4 C -0.000299 0.354298 -0.072366 0.001294 0.001207 -0.006836 5 C 0.010058 -0.024211 0.359556 -0.025590 -0.024726 -0.025276 6 H 0.000004 -0.038714 -0.009341 0.000193 0.000189 0.004879 7 H 0.362159 -0.000039 -0.000501 -0.000024 -0.000025 0.000006 8 H -0.000039 0.524603 0.006369 -0.000185 -0.000181 -0.000084 9 C -0.000501 0.006369 5.162096 0.365273 0.368397 0.361592 10 H -0.000024 -0.000185 0.365273 0.553670 -0.030823 -0.028618 11 H -0.000025 -0.000181 0.368397 -0.030823 0.533134 -0.026974 12 H 0.000006 -0.000084 0.361592 -0.028618 -0.026974 0.565162 Mulliken atomic charges: 1 1 O -0.589642 2 C 0.538728 3 O -0.466984 4 C -0.364912 5 C 0.147528 6 H 0.151729 7 H 0.409567 8 H 0.178043 9 C -0.502818 10 H 0.165799 11 H 0.180627 12 H 0.152336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.180075 2 C 0.538728 3 O -0.466984 4 C -0.035141 5 C 0.147528 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004056 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.688956 2 C 1.114703 3 O -0.714604 4 C -0.065889 5 C -0.060469 6 H 0.033639 7 H 0.282077 8 H 0.064545 9 C 0.037260 10 H -0.000910 11 H 0.010602 12 H -0.011999 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.406879 2 C 1.114703 3 O -0.714604 4 C 0.032296 5 C -0.060469 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.034953 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.8190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0942 Y= -1.1420 Z= -0.1207 Tot= 1.5861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8356 YY= -36.6012 ZZ= -35.6495 XY= -4.6530 XZ= 0.0597 YZ= 0.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5265 YY= -2.2391 ZZ= -1.2874 XY= -4.6530 XZ= 0.0597 YZ= 0.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6506 YYY= 1.6427 ZZZ= -0.1849 XYY= -1.6407 XXY= -9.9800 XXZ= -0.2382 XZZ= 5.3879 YZZ= -1.9953 YYZ= -0.2605 XYZ= -0.0696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5595 YYYY= -276.1252 ZZZZ= -38.5798 XXXY= -34.9861 XXXZ= 0.1921 YYYX= -8.6721 YYYZ= 0.2676 ZZZX= 0.1332 ZZZY= 0.1496 XXYY= -110.8432 XXZZ= -75.5559 YYZZ= -53.0173 XXYZ= 0.0876 YYXZ= 0.2139 ZZXY= 1.7661 N-N= 2.264880208785D+02 E-N=-1.168909433176D+03 KE= 3.036157889914D+02 Exact polarizability: 56.673 -5.831 57.775 0.009 -0.052 25.113 Approx polarizability: 77.473 -9.114 91.498 0.014 -0.062 35.791 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002147238 0.022302809 0.000725389 2 6 0.003648780 -0.003708943 -0.000623949 3 8 -0.008830737 -0.011337203 0.000688463 4 6 -0.007511335 0.024846098 0.000431840 5 6 0.021637012 -0.037077948 0.000098738 6 1 -0.003371879 -0.001276369 -0.000227980 7 1 -0.012666894 -0.001503900 -0.000639995 8 1 0.002117273 0.001727812 -0.000274954 9 6 0.005946392 0.012775133 -0.000182048 10 1 0.001407879 -0.003882302 0.003560779 11 1 0.001215038 -0.003662862 -0.003414388 12 1 -0.005738766 0.000797675 -0.000141895 ------------------------------------------------------------------- Cartesian Forces: Max 0.037077948 RMS 0.010173585 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4880208785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 226.4880208785 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. SCF Done: E(RB+HF-LYP) = -306.477336027 A.U. after 8 cycles Convg = 0.6499D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19616 -19.14146 -10.32506 -10.21514 -10.19648 Alpha occ. eigenvalues -- -10.18788 -1.09204 -1.00826 -0.81417 -0.70056 Alpha occ. eigenvalues -- -0.65240 -0.54851 -0.49239 -0.47970 -0.44676 Alpha occ. eigenvalues -- -0.43140 -0.41663 -0.40956 -0.39208 -0.36367 Alpha occ. eigenvalues -- -0.32004 -0.27678 -0.27504 Alpha virt. eigenvalues -- -0.04149 0.07233 0.07837 0.11529 0.13086 Alpha virt. eigenvalues -- 0.15949 0.17487 0.18444 0.22586 0.25141 Alpha virt. eigenvalues -- 0.32814 0.34001 0.34677 0.50151 0.51405 Alpha virt. eigenvalues -- 0.52726 0.57287 0.61083 0.62518 0.63796 Alpha virt. eigenvalues -- 0.67976 0.70231 0.72654 0.73752 0.76278 Alpha virt. eigenvalues -- 0.81284 0.83584 0.86210 0.88416 0.91924 Alpha virt. eigenvalues -- 0.93325 0.94173 0.95057 0.99956 1.04240 Alpha virt. eigenvalues -- 1.05698 1.08572 1.16260 1.20268 1.32256 Alpha virt. eigenvalues -- 1.33262 1.36273 1.41728 1.42544 1.59397 Alpha virt. eigenvalues -- 1.64093 1.64505 1.72622 1.75353 1.78521 Alpha virt. eigenvalues -- 1.80901 1.83761 1.88897 1.90933 1.95106 Alpha virt. eigenvalues -- 2.01808 2.04449 2.06559 2.17831 2.27356 Alpha virt. eigenvalues -- 2.27365 2.34951 2.39396 2.39686 2.43441 Alpha virt. eigenvalues -- 2.48595 2.56090 2.65042 2.70958 2.78714 Alpha virt. eigenvalues -- 2.91275 3.04304 3.14126 3.82964 4.05430 Alpha virt. eigenvalues -- 4.16411 4.24569 4.35491 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.276691 0.258485 -0.089116 0.004361 -0.081117 -0.000056 2 C 0.258485 4.386933 0.561267 -0.034965 0.349103 0.005295 3 O -0.089116 0.561267 8.052786 -0.004958 -0.080617 0.000234 4 C 0.004361 -0.034965 -0.004958 5.132887 0.637756 0.352537 5 C -0.081117 0.349103 -0.080617 0.637756 4.780758 -0.023222 6 H -0.000056 0.005295 0.000234 0.352537 -0.023222 0.556273 7 H 0.214845 -0.007371 0.011620 -0.000299 0.010058 0.000004 8 H 0.000298 -0.012732 0.012534 0.354298 -0.024212 -0.038713 9 C -0.000453 -0.041119 0.003315 -0.072366 0.359557 -0.009341 10 H 0.002685 -0.003491 -0.000019 0.001202 -0.024733 0.000189 11 H 0.002783 -0.003753 -0.000019 0.001298 -0.025583 0.000193 12 H 0.000238 0.003620 -0.000044 -0.006836 -0.025276 0.004879 7 8 9 10 11 12 1 O 0.214845 0.000298 -0.000453 0.002685 0.002783 0.000238 2 C -0.007371 -0.012732 -0.041119 -0.003491 -0.003753 0.003620 3 O 0.011620 0.012534 0.003315 -0.000019 -0.000019 -0.000044 4 C -0.000299 0.354298 -0.072366 0.001202 0.001298 -0.006836 5 C 0.010058 -0.024212 0.359557 -0.024733 -0.025583 -0.025276 6 H 0.000004 -0.038713 -0.009341 0.000189 0.000193 0.004879 7 H 0.362159 -0.000039 -0.000501 -0.000025 -0.000024 0.000006 8 H -0.000039 0.524603 0.006369 -0.000181 -0.000185 -0.000084 9 C -0.000501 0.006369 5.162093 0.368406 0.365265 0.361591 10 H -0.000025 -0.000181 0.368406 0.533143 -0.030823 -0.026975 11 H -0.000024 -0.000185 0.365265 -0.030823 0.553653 -0.028616 12 H 0.000006 -0.000084 0.361591 -0.026975 -0.028616 0.565167 Mulliken atomic charges: 1 1 O -0.589643 2 C 0.538729 3 O -0.466982 4 C -0.364916 5 C 0.147527 6 H 0.151729 7 H 0.409567 8 H 0.178043 9 C -0.502817 10 H 0.180621 11 H 0.165811 12 H 0.152332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.180077 2 C 0.538729 3 O -0.466982 4 C -0.035144 5 C 0.147527 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004053 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.688957 2 C 1.114702 3 O -0.714601 4 C -0.065893 5 C -0.060466 6 H 0.033639 7 H 0.282076 8 H 0.064545 9 C 0.037257 10 H 0.010582 11 H -0.000883 12 H -0.012001 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.406881 2 C 1.114702 3 O -0.714601 4 C 0.032291 5 C -0.060466 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.034955 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.8190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0942 Y= -1.1420 Z= 0.1206 Tot= 1.5861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8357 YY= -36.6013 ZZ= -35.6495 XY= -4.6530 XZ= -0.0610 YZ= -0.0533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5265 YY= -2.2391 ZZ= -1.2873 XY= -4.6530 XZ= -0.0610 YZ= -0.0533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6508 YYY= 1.6427 ZZZ= 0.1872 XYY= -1.6407 XXY= -9.9800 XXZ= 0.2350 XZZ= 5.3879 YZZ= -1.9954 YYZ= 0.2594 XYZ= 0.0688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5599 YYYY= -276.1255 ZZZZ= -38.5796 XXXY= -34.9859 XXXZ= -0.1966 YYYX= -8.6719 YYYZ= -0.2656 ZZZX= -0.1357 ZZZY= -0.1485 XXYY= -110.8432 XXZZ= -75.5558 YYZZ= -53.0171 XXYZ= -0.0881 YYXZ= -0.2156 ZZXY= 1.7663 N-N= 2.264880208785D+02 E-N=-1.168909434251D+03 KE= 3.036157892531D+02 Exact polarizability: 56.673 -5.831 57.775 -0.007 0.050 25.113 Approx polarizability: 77.473 -9.114 91.498 -0.008 0.061 35.791 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002147458 0.022302474 -0.000714312 2 6 0.003648953 -0.003708155 0.000612142 3 8 -0.008830981 -0.011337562 -0.000690528 4 6 -0.007511303 0.024846073 -0.000419673 5 6 0.021636868 -0.037078101 -0.000083000 6 1 -0.003371905 -0.001276371 0.000222370 7 1 -0.012666935 -0.001503932 0.000638974 8 1 0.002117293 0.001727851 0.000266681 9 6 0.005946430 0.012775124 0.000169768 10 1 0.001216035 -0.003659429 0.003415876 11 1 0.001406974 -0.003885729 -0.003558927 12 1 -0.005738887 0.000797755 0.000140630 ------------------------------------------------------------------- Cartesian Forces: Max 0.037078101 RMS 0.010173510 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 9.4591387357D-04 Isotropic polarizability= 46.52 Bohr**3. 1 2 3 1 0.566764D+02 2 -0.583071D+01 0.577765D+02 3 0.100379D-02 -0.100341D-02 0.251124D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.3465345840D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 8.8242293185D-04 Max difference in off-diagonal hyperpolarizabilities= 1.6674369262D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.492416D+02 K= 2 block: 1 2 1 -0.400327D+02 2 -0.123090D+02 0.726720D+02 K= 3 block: 1 2 3 1 -0.830894D-02 2 0.318657D-02 -0.897209D-02 3 0.398886D+01 -0.272464D+02 0.194391D-01 Full mass-weighted force constant matrix: Low frequencies --- -179.9510 -87.2537 -0.0010 -0.0009 0.0001 23.5642 Low frequencies --- 57.6379 124.0753 264.1552 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.3210222 8.0081936 14.0740692 Diagonal vibrational hyperpolarizability: -31.6237500 0.4117513 -0.0724823 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 -- -170.4735 84.3804 261.4511 Red. masses -- 1.0285 4.9948 3.6048 Frc consts -- 0.0176 0.0210 0.1452 IR Inten -- 0.1470 1.6533 0.2432 Raman Activ -- 0.0255 0.9728 0.5903 Depolar (P) -- 0.7500 0.7500 0.5475 Depolar (U) -- 0.8571 0.8571 0.7076 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.03 0.00 0.00 0.29 0.22 0.04 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.06 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.28 -0.17 0.07 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.28 0.21 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.12 0.00 6 1 0.00 0.00 -0.02 0.00 0.00 0.34 0.23 0.23 0.00 7 1 0.00 0.00 0.03 0.00 0.00 0.28 0.20 0.20 0.00 8 1 0.00 0.00 -0.06 0.00 0.00 0.46 0.42 -0.14 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.24 -0.25 0.01 0.00 10 1 0.43 -0.25 -0.31 -0.07 -0.10 -0.28 -0.39 -0.05 0.01 11 1 -0.43 0.25 -0.31 0.07 0.10 -0.28 -0.39 -0.05 -0.01 12 1 0.00 0.00 0.55 0.00 0.00 -0.32 -0.21 0.25 0.00 4 5 6 A A A Frequencies -- 347.6933 357.5007 501.2553 Red. masses -- 3.0831 2.5319 5.3418 Frc consts -- 0.2196 0.1907 0.7908 IR Inten -- 2.9929 2.1265 9.1885 Raman Activ -- 3.4117 1.7222 2.1197 Depolar (P) -- 0.7500 0.5781 0.7326 Depolar (U) -- 0.8571 0.7326 0.8457 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.04 0.11 0.01 0.00 -0.29 0.15 0.00 2 6 0.00 0.00 0.16 0.09 0.01 0.00 0.07 0.19 0.00 3 8 0.00 0.00 -0.11 0.14 -0.02 0.00 0.18 0.15 0.00 4 6 0.00 0.00 -0.10 -0.19 -0.11 0.00 0.15 -0.18 0.00 5 6 0.00 0.00 0.36 0.05 0.01 0.00 0.10 -0.18 0.00 6 1 0.00 0.00 -0.41 -0.22 -0.44 0.00 0.17 -0.04 0.00 7 1 0.00 0.00 -0.30 0.10 0.03 0.00 -0.25 -0.24 0.00 8 1 0.00 0.00 -0.21 -0.49 0.07 0.00 0.28 -0.26 0.00 9 6 0.00 0.00 -0.07 -0.16 0.11 0.00 -0.12 -0.15 0.00 10 1 -0.22 -0.33 -0.23 -0.33 0.04 0.01 -0.33 -0.22 0.01 11 1 0.22 0.33 -0.23 -0.33 0.04 -0.01 -0.33 -0.22 -0.01 12 1 0.00 0.00 -0.31 -0.12 0.38 0.00 -0.07 0.20 0.00 7 8 9 A A A Frequencies -- 555.3601 632.2616 736.3139 Red. masses -- 4.0883 1.3408 4.3117 Frc consts -- 0.7429 0.3158 1.3773 IR Inten -- 15.9012 0.0593 11.3178 Raman Activ -- 1.8146 3.1137 11.0092 Depolar (P) -- 0.3428 0.7500 0.1329 Depolar (U) -- 0.5106 0.8571 0.2347 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 0.16 0.00 0.00 0.00 0.01 -0.05 0.27 0.00 2 6 -0.05 0.04 0.00 0.00 0.00 -0.15 -0.20 -0.08 0.00 3 8 0.23 -0.15 0.00 0.00 0.00 0.04 -0.04 -0.24 0.00 4 6 -0.06 0.12 0.00 0.00 0.00 -0.01 0.08 -0.13 0.00 5 6 -0.24 0.00 0.00 0.00 0.00 0.07 0.11 -0.06 0.00 6 1 -0.03 0.49 0.00 0.00 0.00 0.58 0.07 -0.30 0.00 7 1 0.07 0.43 0.00 0.00 0.00 0.34 -0.09 0.69 0.00 8 1 0.25 -0.07 0.00 0.00 0.00 -0.61 -0.01 -0.07 0.00 9 6 -0.11 -0.19 0.00 0.00 0.00 0.01 0.11 0.15 0.00 10 1 0.05 -0.12 0.00 -0.12 -0.20 -0.09 -0.01 0.10 0.01 11 1 0.05 -0.12 0.00 0.12 0.20 -0.09 -0.01 0.10 -0.01 12 1 -0.15 -0.46 0.00 0.00 0.00 -0.16 0.14 0.36 0.00 10 11 12 A A A Frequencies -- 763.2753 839.3417 928.4465 Red. masses -- 1.1066 2.6844 2.0380 Frc consts -- 0.3798 1.1142 1.0351 IR Inten -- 91.7209 45.8751 0.4006 Raman Activ -- 10.9858 1.2557 2.0949 Depolar (P) -- 0.7500 0.7500 0.4060 Depolar (U) -- 0.8571 0.8571 0.5775 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.06 0.00 0.00 -0.10 -0.02 0.04 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.34 0.00 -0.04 0.00 3 8 0.00 0.00 0.02 0.00 0.00 -0.09 -0.04 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.13 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.12 0.12 0.10 0.00 6 1 0.00 0.00 0.34 0.00 0.00 0.70 0.03 -0.52 0.00 7 1 0.00 0.00 -0.90 0.00 0.00 0.43 -0.02 0.08 0.00 8 1 0.00 0.00 -0.25 0.00 0.00 -0.42 -0.51 0.51 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.07 -0.17 0.00 10 1 -0.01 -0.01 -0.01 0.03 0.04 0.00 -0.10 -0.18 0.01 11 1 0.01 0.01 -0.01 -0.03 -0.04 0.00 -0.10 -0.18 -0.01 12 1 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.08 -0.17 0.00 13 14 15 A A A Frequencies -- 978.9853 1013.9397 1069.2472 Red. masses -- 1.3314 1.4190 1.4871 Frc consts -- 0.7518 0.8595 1.0017 IR Inten -- 32.0430 36.5626 0.6443 Raman Activ -- 0.3435 5.1487 0.6562 Depolar (P) -- 0.7500 0.5767 0.7500 Depolar (U) -- 0.8571 0.7316 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 -0.02 3 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.16 0.07 -0.05 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 -0.05 -0.03 -0.04 0.00 0.00 0.00 0.13 6 1 0.00 0.00 -0.61 0.05 -0.31 0.00 0.00 0.00 0.18 7 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 8 1 0.00 0.00 -0.77 -0.10 0.04 0.00 0.00 0.00 -0.17 9 6 0.00 0.00 -0.01 -0.12 0.10 0.00 0.00 0.00 -0.16 10 1 0.02 0.05 0.01 0.39 0.22 -0.07 0.22 0.57 0.17 11 1 -0.02 -0.05 0.01 0.39 0.22 0.07 -0.22 -0.57 0.17 12 1 0.00 0.00 0.02 -0.21 -0.62 0.00 0.00 0.00 0.31 16 17 18 A A A Frequencies -- 1118.0474 1250.5170 1364.2455 Red. masses -- 4.3772 2.3050 1.7402 Frc consts -- 3.2238 2.1237 1.9082 IR Inten -- 346.6498 44.2783 2.2453 Raman Activ -- 1.7802 2.1077 4.2457 Depolar (P) -- 0.4352 0.5476 0.7232 Depolar (U) -- 0.6065 0.7076 0.8394 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.24 0.00 -0.02 -0.05 0.00 0.07 0.05 0.00 2 6 0.31 -0.29 0.00 -0.03 0.01 0.00 -0.12 0.14 0.00 3 8 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.03 -0.09 0.00 4 6 -0.13 0.03 0.00 -0.11 -0.06 0.00 -0.01 -0.02 0.00 5 6 0.04 0.05 0.00 0.26 0.12 0.00 0.08 0.04 0.00 6 1 -0.09 0.45 0.00 -0.05 0.47 0.00 0.00 0.06 0.00 7 1 0.03 -0.67 0.00 -0.07 0.51 0.00 0.15 -0.94 0.00 8 1 0.15 -0.13 0.00 0.30 -0.30 0.00 0.08 -0.08 0.00 9 6 0.01 -0.01 0.00 -0.11 -0.02 0.00 -0.03 -0.02 0.00 10 1 -0.05 -0.06 0.00 0.11 -0.04 -0.08 0.08 0.01 -0.02 11 1 -0.05 -0.06 0.00 0.11 -0.04 0.08 0.08 0.01 0.02 12 1 0.00 -0.07 0.00 -0.16 -0.38 0.00 -0.03 0.01 0.00 19 20 21 A A A Frequencies -- 1416.5775 1458.9232 1499.0148 Red. masses -- 1.1974 1.1619 1.0440 Frc consts -- 1.4157 1.4570 1.3821 IR Inten -- 3.0709 10.8149 6.9432 Raman Activ -- 6.1047 23.9688 16.4544 Depolar (P) -- 0.6896 0.4978 0.7500 Depolar (U) -- 0.8163 0.6647 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.00 0.03 -0.10 0.00 0.00 0.00 0.02 6 1 -0.01 -0.18 0.00 0.06 0.64 0.00 0.00 0.00 0.00 7 1 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.13 -0.08 0.00 -0.57 0.36 0.00 0.00 0.00 -0.01 9 6 0.06 0.11 0.00 0.00 0.05 0.00 0.00 0.00 0.05 10 1 -0.34 -0.41 -0.20 0.06 -0.17 -0.16 0.48 0.09 -0.05 11 1 -0.34 -0.41 0.20 0.06 -0.17 0.16 -0.48 -0.09 -0.05 12 1 -0.04 -0.53 0.00 0.00 -0.02 0.00 0.00 0.00 -0.72 22 23 24 A A A Frequencies -- 1510.3071 1767.5233 1817.8968 Red. masses -- 1.0536 8.4660 6.4404 Frc consts -- 1.4160 15.5832 12.5402 IR Inten -- 20.2792 202.7968 29.2854 Raman Activ -- 9.4212 28.2202 12.4040 Depolar (P) -- 0.7460 0.1357 0.2311 Depolar (U) -- 0.8545 0.2389 0.3754 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.02 -0.02 0.00 2 6 -0.01 0.01 0.00 0.42 0.41 0.00 0.16 0.22 0.00 3 8 0.00 0.00 0.00 -0.23 -0.28 0.00 -0.10 -0.13 0.00 4 6 0.01 -0.03 0.00 0.13 -0.22 0.00 -0.18 0.36 0.00 5 6 0.02 -0.01 0.00 -0.17 0.23 0.00 0.17 -0.43 0.00 6 1 0.03 0.20 0.00 0.19 0.11 0.00 -0.30 -0.33 0.00 7 1 0.00 -0.03 0.00 -0.07 0.49 0.00 -0.05 0.23 0.00 8 1 -0.16 0.08 0.00 -0.23 -0.03 0.00 0.44 0.05 0.00 9 6 0.05 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 10 1 -0.35 0.35 0.35 -0.02 -0.08 -0.04 0.02 0.13 0.06 11 1 -0.35 0.35 -0.35 -0.02 -0.08 0.04 0.02 0.13 -0.06 12 1 -0.03 -0.43 0.00 0.00 0.09 0.00 -0.03 -0.13 0.00 25 26 27 A A A Frequencies -- 3128.0266 3197.0758 3213.3792 Red. masses -- 1.0345 1.1021 1.0659 Frc consts -- 5.9637 6.6372 6.4847 IR Inten -- 13.1942 12.0194 1.7287 Raman Activ -- 109.5441 67.3165 75.7636 Depolar (P) -- 0.0092 0.7500 0.0694 Depolar (U) -- 0.0183 0.8571 0.1299 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.02 0.00 0.00 0.00 0.00 0.00 0.69 -0.05 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.37 -0.57 0.00 9 6 0.02 0.05 0.00 0.00 0.00 0.09 0.02 -0.01 0.00 10 1 0.16 -0.32 0.50 -0.18 0.38 -0.56 -0.02 0.05 -0.08 11 1 0.16 -0.32 -0.50 0.18 -0.38 -0.56 -0.02 0.05 0.08 12 1 -0.49 0.08 0.00 0.00 0.00 0.02 -0.18 0.03 0.00 28 29 30 A A A Frequencies -- 3218.3045 3291.5267 3514.6380 Red. masses -- 1.1014 1.1158 1.0641 Frc consts -- 6.7211 7.1222 7.7446 IR Inten -- 21.2128 3.8703 53.9075 Raman Activ -- 74.5036 60.2762 122.7388 Depolar (P) -- 0.6579 0.7437 0.2980 Depolar (U) -- 0.7936 0.8530 0.4591 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 -0.09 -0.04 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.15 0.01 0.00 0.70 -0.07 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.09 0.00 8 1 0.10 0.15 0.00 0.37 0.60 0.00 0.00 0.00 0.00 9 6 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.17 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.17 0.28 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.83 0.13 0.00 0.02 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 345.00240 524.86195 858.76826 X 0.99993 -0.01215 0.00000 Y 0.01215 0.99993 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25105 0.16502 0.10086 Rotational constants (GHZ): 5.23110 3.43851 2.10155 1 imaginary frequencies ignored. Zero-point vibrational energy 250231.6 (Joules/Mol) 59.80679 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.40 376.17 500.25 514.36 721.19 (Kelvin) 799.04 909.68 1059.39 1098.18 1207.62 1335.83 1408.54 1458.83 1538.41 1608.62 1799.21 1962.84 2038.14 2099.06 2156.75 2172.99 2543.07 2615.54 4500.53 4599.87 4623.33 4630.42 4735.77 5056.77 Zero-point correction= 0.095308 (Hartree/Particle) Thermal correction to Energy= 0.101124 Thermal correction to Enthalpy= 0.102069 Thermal correction to Gibbs Free Energy= 0.065774 Sum of electronic and zero-point Energies= -306.381983 Sum of electronic and thermal Energies= -306.376167 Sum of electronic and thermal Enthalpies= -306.375223 Sum of electronic and thermal Free Energies= -306.411518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.456 20.684 76.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.544 Vibrational 61.679 14.723 10.575 Vibration 1 0.601 1.960 3.786 Vibration 2 0.669 1.743 1.652 Vibration 3 0.725 1.580 1.177 Vibration 4 0.733 1.560 1.133 Vibration 5 0.857 1.247 0.655 Vibration 6 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.557552D-30 -30.253714 -69.661752 Total V=0 0.384515D+14 13.584914 31.280420 Vib (Bot) 0.125918D-42 -42.899914 -98.780702 Vib (Bot) 1 0.243896D+01 0.387204 0.891570 Vib (Bot) 2 0.742368D+00 -0.129381 -0.297911 Vib (Bot) 3 0.531431D+00 -0.274553 -0.632181 Vib (Bot) 4 0.513551D+00 -0.289416 -0.666405 Vib (Bot) 5 0.327518D+00 -0.484765 -1.116213 Vib (Bot) 6 0.281122D+00 -0.551105 -1.268966 Vib (V=0) 0.868389D+01 0.938714 2.161469 Vib (V=0) 1 0.298968D+01 0.475625 1.095166 Vib (V=0) 2 0.139505D+01 0.144589 0.332928 Vib (V=0) 3 0.122967D+01 0.089789 0.206746 Vib (V=0) 4 0.121675D+01 0.085202 0.196186 Vib (V=0) 5 0.109772D+01 0.040491 0.093234 Vib (V=0) 6 0.107361D+01 0.030847 0.071028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313676D+08 7.496481 17.261286 Rotational 0.141162D+06 5.149718 11.857664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009821385 -0.002202249 0.020017359 2 6 0.002115299 0.000343803 -0.004739280 3 8 -0.012235783 0.001170476 -0.007447733 4 6 0.001674792 -0.002385893 0.025791233 5 6 0.007257747 0.003472791 -0.042167919 6 1 -0.003601523 0.000150586 0.000000180 7 1 -0.012379770 0.000233808 0.003065498 8 1 0.002586037 -0.000179307 0.000863229 9 6 0.010040878 -0.001283761 0.009797470 10 1 -0.000235489 -0.003103309 -0.004282360 11 1 0.000046552 0.003821502 -0.003664746 12 1 -0.005090125 -0.000038447 0.002767071 ------------------------------------------------------------------- Cartesian Forces: Max 0.042167919 RMS 0.010169972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.009821( 1) -0.002202( 13) 0.020017( 25) 2 C 0.002115( 2) 0.000344( 14) -0.004739( 26) 3 O -0.012236( 3) 0.001170( 15) -0.007448( 27) 4 C 0.001675( 4) -0.002386( 16) 0.025791( 28) 5 C 0.007258( 5) 0.003473( 17) -0.042168( 29) 6 H -0.003602( 6) 0.000151( 18) 0.000000( 30) 7 H -0.012380( 7) 0.000234( 19) 0.003065( 31) 8 H 0.002586( 8) -0.000179( 20) 0.000863( 32) 9 C 0.010041( 9) -0.001284( 21) 0.009797( 33) 10 H -0.000235( 10) -0.003103( 22) -0.004282( 34) 11 H 0.000047( 11) 0.003822( 23) -0.003665( 35) 12 H -0.005090( 12) -0.000038( 24) 0.002767( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.042167919 RMS 0.010169972 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 --- -0.00096 0.00388 0.01066 0.01152 0.01605 Eigenvalues --- 0.01861 0.04221 0.04771 0.05886 0.06589 Eigenvalues --- 0.07561 0.09090 0.09128 0.11358 0.11470 Eigenvalues --- 0.16777 0.17276 0.21504 0.30947 0.36080 Eigenvalues --- 0.46188 0.48688 0.65181 0.71303 0.79126 Eigenvalues --- 0.83095 0.91839 0.96340 1.55137 1.61344 Eigenvalue 1 out of range, new value = 0.000958 Eigenvector: 1 X1 0.00280 Y1 0.06777 Z1 0.00607 X2 0.00164 Y2 0.03987 Z2 0.00357 X3 0.00194 Y3 0.04719 Z3 0.00422 X4 -0.00363 Y4 -0.08854 Z4 -0.00793 X5 0.00022 Y5 0.00544 Z5 0.00048 X6 -0.00506 Y6 -0.12354 Z6 -0.01106 X7 0.00352 Y7 0.08529 Z7 0.00765 X8 -0.00539 Y8 -0.13164 Z8 -0.01180 X9 -0.00001 Y9 0.00019 Z9 0.00002 X10 -0.31747 Y10 -0.31659 Z10 0.35052 X11 0.29313 Y11 -0.27434 Z11 -0.40331 X12 0.02224 Y12 0.54107 Z12 0.04835 Angle between quadratic step and forces= 61.27 degrees. Linear search not attempted -- first point. TrRot= -0.001433 -0.000452 0.005468 -0.047250 -0.001880 0.047079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.49334 0.00982 0.00000 -0.00683 -0.00286 1.49048 Y1 0.20137 -0.00220 0.00000 -0.00601 -0.00697 0.19440 Z1 -2.92772 0.02002 0.00000 0.06806 0.07631 -2.85141 X2 1.46239 0.00212 0.00000 -0.01912 -0.01998 1.44241 Y2 -0.03245 0.00034 0.00000 0.00078 0.00005 -0.03240 Z2 -0.30797 -0.00474 0.00000 -0.00005 0.00813 -0.29984 X3 3.41221 -0.01224 0.00000 -0.04172 -0.04494 3.36727 Y3 -0.22152 0.00117 0.00000 0.00016 -0.00078 -0.22230 Z3 0.90608 -0.00745 0.00000 0.01829 0.03011 0.93619 X4 -1.48235 0.00167 0.00000 0.04175 0.03423 -1.44812 Y4 -0.22861 -0.00239 0.00000 -0.00046 -0.00038 -0.22900 Z4 3.23310 0.02579 0.00000 -0.01402 -0.01125 3.22186 X5 -1.20272 0.00726 0.00000 0.01591 0.01314 -1.18959 Y5 -0.01994 0.00347 0.00000 0.00466 0.00448 -0.01546 Z5 0.77386 -0.04217 0.00000 -0.05984 -0.05661 0.71725 X6 -3.32127 -0.00360 0.00000 0.03318 0.02399 -3.29729 Y6 -0.23327 0.00015 0.00000 -0.00009 0.00038 -0.23289 Z6 4.12676 0.00000 0.00000 -0.01293 -0.01363 4.11313 X7 3.30894 -0.01238 0.00000 -0.04129 -0.03645 3.27249 Y7 0.16696 0.00023 0.00000 -0.00272 -0.00402 0.16293 Z7 -3.37592 0.00307 0.00000 0.04725 0.05885 -3.31707 X8 0.13831 0.00259 0.00000 0.07152 0.06171 0.20001 Y8 -0.40587 -0.00018 0.00000 0.00127 0.00118 -0.40469 Z8 4.46896 0.00086 0.00000 -0.04533 -0.03944 4.42952 X9 -3.37942 0.01004 0.00000 0.00951 0.01018 -3.36923 Y9 0.23623 -0.00128 0.00000 0.00006 0.00009 0.23632 Z9 -1.09143 0.00980 0.00000 -0.00442 -0.00530 -1.09673 X10 -3.35958 -0.00024 0.00000 -0.02516 -0.02215 -3.38173 Y10 -1.31080 -0.00310 0.00000 0.00378 0.00369 -1.30711 Z10 -2.44389 -0.00428 0.00000 -0.03320 -0.03397 -2.47786 X11 -3.22376 0.00005 0.00000 -0.02576 -0.02275 -3.24651 Y11 1.99138 0.00382 0.00000 0.00495 0.00486 1.99624 Z11 -2.14882 -0.00366 0.00000 -0.03223 -0.03303 -2.18185 X12 -5.17445 -0.00509 0.00000 0.00713 0.00589 -5.16856 Y12 0.22140 -0.00004 0.00000 -0.00299 -0.00257 0.21884 Z12 -0.09935 0.00277 0.00000 0.02408 0.01983 -0.07952 Item Value Threshold Converged? Maximum Force 0.042168 0.000450 NO RMS Force 0.010170 0.000300 NO Maximum Displacement 0.076306 0.001800 NO RMS Displacement 0.028263 0.001200 NO Predicted change in Energy=-2.518606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6O2|PCUSER|11-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methacrylic acid (2-Methylpropeno ic ac||0,1|O,0.7902401866,0.1065619978,-1.5492830205|C,0.77386387,-0.0 171734151,-0.1629707146|O,1.8056636036,-0.1172223967,0.4794774127|C,-0 .7844235717,-0.1209764239,1.7108843398|C,-0.6364545046,-0.0105519314,0 .4095092487|H,-1.7575428306,-0.1234414336,2.1837859225|H,1.7510169924, 0.0883492398,-1.7864576507|H,0.0731895224,-0.2147770506,2.3648743701|C ,-1.7883097946,0.1250094044,-0.5775605965|H,-1.7778125822,-0.693647561 7,-1.2932518649|H,-1.705938202,1.0537928361,-1.1371061731|H,-2.7381992 16,0.1171613577,-0.0525734055||Version=x86-Win32-G03RevB.04|State=1-A| 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(WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 26 minutes 15.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 11 13:42:47 2011.