Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------- 2H-Pyran -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.14816 -0.21147 0.79825 H 1.18353 -0.26146 1.89747 H 2.19102 -0.26133 0.44904 O 0.66551 1.11471 0.4626 C -0.44068 1.26215 -0.30611 C -1.16993 0.25529 -0.81307 H -0.66028 2.31446 -0.45862 H -2.04188 0.46946 -1.41901 C -0.75511 -1.1137 -0.52513 H -1.33275 -1.94196 -0.92695 C 0.32901 -1.34063 0.22837 H 0.66759 -2.34679 0.46337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148157 -0.211466 0.798252 2 1 0 1.183530 -0.261458 1.897467 3 1 0 2.191022 -0.261328 0.449040 4 8 0 0.665513 1.114711 0.462597 5 6 0 -0.440680 1.262155 -0.306110 6 6 0 -1.169928 0.255291 -0.813066 7 1 0 -0.660279 2.314457 -0.458623 8 1 0 -2.041883 0.469464 -1.419014 9 6 0 -0.755111 -1.113698 -0.525129 10 1 0 -1.332750 -1.941959 -0.926947 11 6 0 0.329007 -1.340628 0.228374 12 1 0 0.667585 -2.346788 0.463374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100920 0.000000 3 H 1.100910 1.764365 0.000000 4 O 1.450639 2.054516 2.054469 0.000000 5 C 2.432196 3.132924 3.133227 1.355107 0.000000 6 C 2.861421 3.626677 3.627092 2.394737 1.342602 7 H 3.351188 3.947928 3.948220 2.011409 1.085737 8 H 3.944146 4.683651 4.684140 3.359583 2.104938 9 C 2.487527 3.217703 3.217955 2.821273 2.406556 10 H 3.482214 4.139210 4.139423 3.907315 3.383426 11 C 1.506909 2.163490 2.163488 2.489334 2.766328 12 H 2.214203 2.582910 2.582675 3.461500 3.852899 6 7 8 9 10 6 C 0.000000 7 H 2.150706 0.000000 8 H 1.083212 2.497034 0.000000 9 C 1.459148 3.430111 2.227379 0.000000 10 H 2.206216 4.334584 2.561242 1.086803 0.000000 11 C 2.424533 3.848415 3.407556 1.339618 2.111351 12 H 3.431701 4.933611 4.337727 2.126432 2.469457 11 12 11 C 0.000000 12 H 1.087299 0.000000 Stoichiometry C5H6O Framework group C1[X(C5H6O)] 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 6 0 -1.398643 -0.209730 0.000154 2 1 0 -2.040659 -0.355394 0.882550 3 1 0 -2.041218 -0.355439 -0.881815 4 8 0 -0.446275 -1.303964 -0.000169 5 6 0 0.884470 -1.048165 -0.000005 6 6 0 1.436714 0.175603 0.000103 7 1 0 1.449876 -1.975063 -0.000046 8 1 0 2.514525 0.283632 0.000205 9 6 0 0.550988 1.335173 -0.000038 10 1 0 0.979515 2.333925 -0.000159 11 6 0 -0.777548 1.163229 -0.000074 12 1 0 -1.467722 2.003395 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4731947 5.3085494 2.7406562 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.643052200241 -0.396332057862 0.000290263753 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.643052200241 -0.396332057862 0.000290263753 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.643052200241 -0.396332057862 0.000290263753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.643052200241 -0.396332057862 0.000290263753 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.856285708731 -0.671597682857 1.667777172153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.856285708731 -0.671597682857 1.667777172153 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.857343703418 -0.671682183675 -1.666389081268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -3.857343703418 -0.671682183675 -1.666389081268 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 9 S 6 bf 20 - 20 -0.843337640023 -2.464134831298 -0.000318534788 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 O4 Shell 10 SP 3 bf 21 - 24 -0.843337640023 -2.464134831298 -0.000318534788 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 O4 Shell 11 SP 1 bf 25 - 28 -0.843337640023 -2.464134831298 -0.000318534788 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 12 D 1 bf 29 - 34 -0.843337640023 -2.464134831298 -0.000318534788 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.671405992361 -1.980745543210 -0.000009821609 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 14 SP 3 bf 36 - 39 1.671405992361 -1.980745543210 -0.000009821609 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 15 SP 1 bf 40 - 43 1.671405992361 -1.980745543210 -0.000009821609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.671405992361 -1.980745543210 -0.000009821609 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 2.714995183938 0.331840687661 0.000193834684 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 C6 Shell 18 SP 3 bf 51 - 54 2.714995183938 0.331840687661 0.000193834684 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 C6 Shell 19 SP 1 bf 55 - 58 2.714995183938 0.331840687661 0.000193834684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 2.714995183938 0.331840687661 0.000193834684 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.739869255799 -3.732328418664 -0.000086109049 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.739869255799 -3.732328418664 -0.000086109049 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.751763866689 0.535986590067 0.000387335181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.751763866689 0.535986590067 0.000387335181 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.041217225495 2.523111885318 -0.000071625810 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 26 SP 3 bf 70 - 73 1.041217225495 2.523111885318 -0.000071625810 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 27 SP 1 bf 74 - 77 1.041217225495 2.523111885318 -0.000071625810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.041217225495 2.523111885318 -0.000071625810 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 1.851014616748 4.410479401950 -0.000300995122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 1.851014616748 4.410479401950 -0.000300995122 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.469353612873 2.198183748055 -0.000140396482 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 C11 Shell 32 SP 3 bf 87 - 90 -1.469353612873 2.198183748055 -0.000140396482 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 C11 Shell 33 SP 1 bf 91 - 94 -1.469353612873 2.198183748055 -0.000140396482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.469353612873 2.198183748055 -0.000140396482 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.773592738985 3.785868623792 -0.000413570814 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 -2.773592738985 3.785868623792 -0.000413570814 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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) 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) (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) = -269.311443190 A.U. after 14 cycles Convg = 0.8617D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 50.37 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) 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17538 -10.24579 -10.24009 -10.19021 -10.18579 Alpha occ. eigenvalues -- -10.17265 -1.05679 -0.80203 -0.76830 -0.65814 Alpha occ. eigenvalues -- -0.62208 -0.52306 -0.48906 -0.47523 -0.46568 Alpha occ. eigenvalues -- -0.42563 -0.40042 -0.36631 -0.35146 -0.31528 Alpha occ. eigenvalues -- -0.29944 -0.18869 Alpha virt. eigenvalues -- -0.01321 0.09549 0.10114 0.12162 0.12957 Alpha virt. eigenvalues -- 0.15465 0.17433 0.17689 0.18710 0.24296 Alpha virt. eigenvalues -- 0.25930 0.33358 0.40835 0.46434 0.50532 Alpha virt. eigenvalues -- 0.51620 0.54925 0.56764 0.58992 0.59280 Alpha virt. eigenvalues -- 0.60992 0.63523 0.64095 0.66439 0.69609 Alpha virt. eigenvalues -- 0.70987 0.74581 0.83609 0.84136 0.84818 Alpha virt. eigenvalues -- 0.87136 0.90882 0.92083 0.93941 1.02814 Alpha virt. eigenvalues -- 1.05668 1.05829 1.10314 1.16592 1.19128 Alpha virt. eigenvalues -- 1.26790 1.35940 1.41089 1.41861 1.44379 Alpha virt. eigenvalues -- 1.49655 1.50962 1.54114 1.68462 1.72730 Alpha virt. eigenvalues -- 1.81150 1.87650 1.90058 1.91852 1.95455 Alpha virt. eigenvalues -- 2.01796 2.09408 2.15583 2.16937 2.17966 Alpha virt. eigenvalues -- 2.21644 2.23228 2.35920 2.38948 2.43354 Alpha virt. eigenvalues -- 2.53165 2.61028 2.65159 2.66461 2.68685 Alpha virt. eigenvalues -- 2.73625 2.80499 3.02412 3.28786 4.06342 Alpha virt. eigenvalues -- 4.11089 4.15783 4.26158 4.35771 4.57217 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17538 -10.24579 -10.24009 -10.19021 -10.18579 1 1 C 1S 0.00002 0.99305 0.00069 -0.00019 -0.00221 2 2S 0.00017 0.04931 -0.00031 -0.00005 -0.00037 3 2PX 0.00020 0.00062 -0.00006 -0.00009 -0.00007 4 2PY -0.00033 -0.00051 0.00001 -0.00008 -0.00024 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00217 -0.01674 0.00136 -0.00097 0.00516 7 3PX -0.00087 -0.00048 0.00095 -0.00043 0.00209 8 3PY 0.00101 -0.00133 0.00121 0.00001 0.00160 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00015 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2PZ 0.75501 6 3S 0.52376 7 3PX 0.23406 8 3PY 0.17705 9 3PZ 0.32373 10 4XX 0.00019 11 4YY 0.00052 12 4ZZ 0.00518 13 4XY 0.01695 14 4XZ 0.01908 15 4YZ 0.00607 16 2 H 1S 0.53526 17 2S 0.31457 18 3 H 1S 0.53526 19 2S 0.31456 20 4 O 1S 1.99221 21 2S 0.89565 22 2PX 0.83895 23 2PY 0.98227 24 2PZ 1.10388 25 3S 0.99130 26 3PX 0.39042 27 3PY 0.58716 28 3PZ 0.67903 29 4XX 0.01279 30 4YY -0.00291 31 4ZZ -0.01392 32 4XY 0.00926 33 4XZ 0.00554 34 4YZ 0.00255 35 5 C 1S 1.99176 36 2S 0.71620 37 2PX 0.62490 38 2PY 0.80556 39 2PZ 0.57833 40 3S 0.43642 41 3PX 0.09084 42 3PY 0.19852 43 3PZ 0.39103 44 4XX 0.01052 45 4YY 0.01133 46 4ZZ -0.02699 47 4XY 0.02156 48 4XZ 0.01375 49 4YZ 0.00608 50 6 C 1S 1.99175 51 2S 0.69471 52 2PX 0.73688 53 2PY 0.74202 54 2PZ 0.63391 55 3S 0.50705 56 3PX 0.24273 57 3PY 0.14771 58 3PZ 0.49032 59 4XX 0.01530 60 4YY 0.00058 61 4ZZ -0.02451 62 4XY 0.01030 63 4XZ 0.00209 64 4YZ 0.00615 65 7 H 1S 0.53435 66 2S 0.31701 67 8 H 1S 0.52963 68 2S 0.33991 69 9 C 1S 1.99184 70 2S 0.71030 71 2PX 0.76900 72 2PY 0.73687 73 2PZ 0.56281 74 3S 0.49532 75 3PX 0.17038 76 3PY 0.21888 77 3PZ 0.42095 78 4XX 0.00136 79 4YY 0.01076 80 4ZZ -0.02466 81 4XY 0.01327 82 4XZ 0.00770 83 4YZ 0.00262 84 10 H 1S 0.53272 85 2S 0.33635 86 11 C 1S 1.99182 87 2S 0.70206 88 2PX 0.76842 89 2PY 0.70790 90 2PZ 0.59693 91 3S 0.53721 92 3PX 0.21249 93 3PY 0.20652 94 3PZ 0.44342 95 4XX 0.00540 96 4YY 0.00558 97 4ZZ -0.02463 98 4XY 0.01464 99 4XZ 0.00586 100 4YZ 0.00219 101 12 H 1S 0.52991 102 2S 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836374 0.367947 0.367961 0.231079 -0.031804 -0.030388 2 H 0.367947 0.624630 -0.061229 -0.040964 0.002428 0.001887 3 H 0.367961 -0.061229 0.624561 -0.040951 0.002427 0.001884 4 O 0.231079 -0.040964 -0.040951 8.128424 0.297282 -0.027835 5 C -0.031804 0.002428 0.002427 0.297282 4.711802 0.606498 6 C -0.030388 0.001887 0.001884 -0.027835 0.606498 4.990135 7 H 0.004705 -0.000180 -0.000180 -0.048319 0.379192 -0.055440 8 H 0.000268 0.000014 0.000014 0.003039 -0.038226 0.358350 9 C -0.030928 -0.002368 -0.002356 -0.023536 -0.029792 0.422958 10 H 0.005828 -0.000149 -0.000149 -0.000050 0.004900 -0.045567 11 C 0.363915 -0.043140 -0.043111 -0.006222 -0.035425 -0.030551 12 H -0.046149 0.000955 0.000948 0.002225 0.000534 0.005040 7 8 9 10 11 12 1 C 0.004705 0.000268 -0.030928 0.005828 0.363915 -0.046149 2 H -0.000180 0.000014 -0.002368 -0.000149 -0.043140 0.000955 3 H -0.000180 0.000014 -0.002356 -0.000149 -0.043111 0.000948 4 O -0.048319 0.003039 -0.023536 -0.000050 -0.006222 0.002225 5 C 0.379192 -0.038226 -0.029792 0.004900 -0.035425 0.000534 6 C -0.055440 0.358350 0.422958 -0.045567 -0.030551 0.005040 7 H 0.570880 -0.003298 0.004047 -0.000156 0.000091 0.000018 8 H -0.003298 0.587814 -0.039070 -0.005125 0.005892 -0.000129 9 C 0.004047 -0.039070 4.780549 0.367331 0.670510 -0.029963 10 H -0.000156 -0.005125 0.367331 0.601126 -0.050805 -0.008120 11 C 0.000091 0.005892 0.670510 -0.050805 4.992160 0.352508 12 H 0.000018 -0.000129 -0.029963 -0.008120 0.352508 0.589542 Mulliken atomic charges: 1 1 C -0.038808 2 H 0.150167 3 H 0.150181 4 O -0.474172 5 C 0.130185 6 C -0.196971 7 H 0.148641 8 H 0.130457 9 C -0.087383 10 H 0.130935 11 C -0.175822 12 H 0.132590 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261541 2 H 0.000000 3 H 0.000000 4 O -0.474172 5 C 0.278825 6 C -0.066514 7 H 0.000000 8 H 0.000000 9 C 0.043552 10 H 0.000000 11 C -0.043232 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483068 2 H -0.068734 3 H -0.068693 4 O -0.615855 5 C 0.442002 6 C -0.265392 7 H 0.021082 8 H 0.034639 9 C 0.149661 10 H 0.015852 11 C -0.146118 12 H 0.018489 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345641 2 H 0.000000 3 H 0.000000 4 O -0.615855 5 C 0.463084 6 C -0.230753 7 H 0.000000 8 H 0.000000 9 C 0.165513 10 H 0.000000 11 C -0.127629 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.5559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1413 Y= 0.7413 Z= 0.0003 Tot= 0.7546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8052 YY= -34.3968 ZZ= -37.2602 XY= -1.6800 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3488 YY= -0.2427 ZZ= -3.1061 XY= -1.6800 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4808 YYY= -0.8750 ZZZ= -0.0003 XYY= 4.3250 XXY= -1.3683 XXZ= -0.0005 XZZ= -3.3510 YZZ= -3.5550 YYZ= -0.0008 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.8963 YYYY= -264.0516 ZZZZ= -43.4733 XXXY= 1.1231 XXXZ= 0.0049 YYYX= -6.6840 YYYZ= -0.0020 ZZZX= -0.0010 ZZZY= 0.0011 XXYY= -88.3281 XXZZ= -59.0021 YYZZ= -57.2772 XXYZ= 0.0004 YYXZ= -0.0002 ZZXY= 1.7943 N-N= 2.216860662584D+02 E-N=-1.069877885081D+03 KE= 2.667785624822D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17538 29.02508 2 (A)--O -10.24579 15.88707 3 (A)--O -10.24009 15.88237 4 (A)--O -10.19021 15.87923 5 (A)--O -10.18579 15.88140 6 (A)--O -10.17265 15.87930 7 (A)--O -1.05679 2.51153 8 (A)--O -0.80203 1.63128 9 (A)--O -0.76830 1.64420 10 (A)--O -0.65814 1.64597 11 (A)--O -0.62208 1.59970 12 (A)--O -0.52306 1.11293 13 (A)--O -0.48906 1.59946 14 (A)--O -0.47523 1.41840 15 (A)--O -0.46568 1.19579 16 (A)--O -0.42563 1.30813 17 (A)--O -0.40042 1.57859 18 (A)--O -0.36631 1.47996 19 (A)--O -0.35146 1.47968 20 (A)--O -0.31528 1.95297 21 (A)--O -0.29944 1.27986 22 (A)--O -0.18869 1.51637 23 (A)--V -0.01321 1.42810 24 (A)--V 0.09549 1.16535 25 (A)--V 0.10114 1.48226 26 (A)--V 0.12162 1.71601 27 (A)--V 0.12957 1.04863 28 (A)--V 0.15465 1.12689 29 (A)--V 0.17433 1.39625 30 (A)--V 0.17689 1.13717 31 (A)--V 0.18710 1.24365 32 (A)--V 0.24296 1.90745 33 (A)--V 0.25930 1.77845 34 (A)--V 0.33358 1.46558 35 (A)--V 0.40835 1.83620 36 (A)--V 0.46434 1.61336 37 (A)--V 0.50532 2.16820 38 (A)--V 0.51620 1.94972 39 (A)--V 0.54925 2.33715 40 (A)--V 0.56764 2.23440 41 (A)--V 0.58992 2.28714 42 (A)--V 0.59280 2.02471 43 (A)--V 0.60992 1.88256 44 (A)--V 0.63523 2.16126 45 (A)--V 0.64095 2.17651 46 (A)--V 0.66439 2.36839 47 (A)--V 0.69609 2.24290 48 (A)--V 0.70987 2.06189 49 (A)--V 0.74581 2.48794 50 (A)--V 0.83609 2.55267 51 (A)--V 0.84136 2.68326 52 (A)--V 0.84818 2.77864 53 (A)--V 0.87136 2.67736 54 (A)--V 0.90882 2.67630 55 (A)--V 0.92083 2.63283 56 (A)--V 0.93941 2.56157 57 (A)--V 1.02814 2.45351 58 (A)--V 1.05668 2.18316 59 (A)--V 1.05829 3.30673 60 (A)--V 1.10314 2.68691 61 (A)--V 1.16592 2.31591 62 (A)--V 1.19128 2.49904 63 (A)--V 1.26790 2.41720 64 (A)--V 1.35940 2.75416 65 (A)--V 1.41089 2.63207 66 (A)--V 1.41861 2.48787 67 (A)--V 1.44379 2.59347 68 (A)--V 1.49655 2.68220 69 (A)--V 1.50962 2.69945 70 (A)--V 1.54114 2.64498 71 (A)--V 1.68462 3.03283 72 (A)--V 1.72730 2.99430 73 (A)--V 1.81150 3.25778 74 (A)--V 1.87650 3.26210 75 (A)--V 1.90058 3.39818 76 (A)--V 1.91852 3.12951 77 (A)--V 1.95455 3.46634 78 (A)--V 2.01796 3.49516 79 (A)--V 2.09408 3.90116 80 (A)--V 2.15583 3.72773 81 (A)--V 2.16937 3.35874 82 (A)--V 2.17966 3.66888 83 (A)--V 2.21644 3.49649 84 (A)--V 2.23228 3.47434 85 (A)--V 2.35920 3.63340 86 (A)--V 2.38948 3.66251 87 (A)--V 2.43354 3.91519 88 (A)--V 2.53165 3.99098 89 (A)--V 2.61028 4.21665 90 (A)--V 2.65159 3.92637 91 (A)--V 2.66461 4.49945 92 (A)--V 2.68685 4.40520 93 (A)--V 2.73625 4.67941 94 (A)--V 2.80499 4.64358 95 (A)--V 3.02412 4.95059 96 (A)--V 3.28786 5.15811 97 (A)--V 4.06342 10.68175 98 (A)--V 4.11089 10.40814 99 (A)--V 4.15783 10.28657 100 (A)--V 4.26158 10.08378 101 (A)--V 4.35771 10.23409 102 (A)--V 4.57217 10.28995 Total kinetic energy from orbitals= 2.667785624822D+02 Exact polarizability: 66.289 -0.968 58.675 0.001 -0.001 26.136 Approx polarizability: 101.877 1.954 93.612 0.002 0.001 37.423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045478 0.000081855 -0.000029199 2 1 -0.000023939 -0.000032291 0.000070772 3 1 0.000057011 -0.000031977 -0.000046202 4 8 0.000091976 -0.000148158 0.000059009 5 6 -0.000307431 0.000171273 -0.000212651 6 6 0.000156518 -0.000121587 0.000109723 7 1 0.000124682 0.000006855 0.000087349 8 1 -0.000024236 -0.000060104 -0.000016945 9 6 -0.000048753 0.000038041 -0.000033506 10 1 -0.000054121 0.000071983 -0.000038214 11 6 0.000028575 -0.000024484 0.000018775 12 1 0.000045196 0.000048593 0.000031088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307431 RMS 0.000095205 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000045( 1) 0.000082( 13) -0.000029( 25) 2 H -0.000024( 2) -0.000032( 14) 0.000071( 26) 3 H 0.000057( 3) -0.000032( 15) -0.000046( 27) 4 O 0.000092( 4) -0.000148( 16) 0.000059( 28) 5 C -0.000307( 5) 0.000171( 17) -0.000213( 29) 6 C 0.000157( 6) -0.000122( 18) 0.000110( 30) 7 H 0.000125( 7) 0.000007( 19) 0.000087( 31) 8 H -0.000024( 8) -0.000060( 20) -0.000017( 32) 9 C -0.000049( 9) 0.000038( 21) -0.000034( 33) 10 H -0.000054( 10) 0.000072( 22) -0.000038( 34) 11 C 0.000029( 11) -0.000024( 23) 0.000019( 35) 12 H 0.000045( 12) 0.000049( 24) 0.000031( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000307431 RMS 0.000095205 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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 221.6860662584 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) = -269.311666578 A.U. after 10 cycles Convg = 0.4459D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 50.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17494 -10.24308 -10.24180 -10.19032 -10.18547 Alpha occ. eigenvalues -- -10.17494 -1.05638 -0.80242 -0.76816 -0.65809 Alpha occ. eigenvalues -- -0.62238 -0.52350 -0.48877 -0.47632 -0.46367 Alpha occ. eigenvalues -- -0.42631 -0.39998 -0.36719 -0.35095 -0.31507 Alpha occ. eigenvalues -- -0.29985 -0.18902 Alpha virt. eigenvalues -- -0.01374 0.09518 0.10049 0.12016 0.13255 Alpha virt. eigenvalues -- 0.15659 0.17099 0.18110 0.18475 0.24250 Alpha virt. eigenvalues -- 0.25969 0.33174 0.40830 0.46341 0.50638 Alpha virt. eigenvalues -- 0.51534 0.54887 0.56960 0.58875 0.59220 Alpha virt. eigenvalues -- 0.60843 0.63464 0.63977 0.66505 0.69465 Alpha virt. eigenvalues -- 0.71122 0.74745 0.83874 0.84009 0.84481 Alpha virt. eigenvalues -- 0.87158 0.91266 0.91954 0.93757 1.02858 Alpha virt. eigenvalues -- 1.05559 1.05905 1.10316 1.16477 1.19074 Alpha virt. eigenvalues -- 1.26774 1.36037 1.41092 1.41866 1.44274 Alpha virt. eigenvalues -- 1.49624 1.50906 1.54114 1.68492 1.72735 Alpha virt. eigenvalues -- 1.81189 1.87556 1.90074 1.91948 1.95419 Alpha virt. eigenvalues -- 2.01767 2.09439 2.15609 2.16938 2.17909 Alpha virt. eigenvalues -- 2.21635 2.23236 2.35967 2.39000 2.43416 Alpha virt. eigenvalues -- 2.53200 2.60961 2.65096 2.66439 2.68617 Alpha virt. eigenvalues -- 2.73596 2.80483 3.02418 3.28732 4.06335 Alpha virt. eigenvalues -- 4.11088 4.15748 4.26121 4.35817 4.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838756 0.369424 0.369438 0.228283 -0.031385 -0.030163 2 H 0.369424 0.612745 -0.058787 -0.040543 0.002386 0.001868 3 H 0.369438 -0.058787 0.612673 -0.040530 0.002384 0.001865 4 O 0.228283 -0.040543 -0.040530 8.126200 0.300011 -0.027863 5 C -0.031385 0.002386 0.002384 0.300011 4.709219 0.604311 6 C -0.030163 0.001868 0.001865 -0.027863 0.604311 4.998690 7 H 0.004724 -0.000181 -0.000181 -0.048589 0.379172 -0.057575 8 H 0.000271 0.000014 0.000014 0.003099 -0.039362 0.356476 9 C -0.031858 -0.002270 -0.002259 -0.023449 -0.029396 0.421120 10 H 0.005815 -0.000148 -0.000148 -0.000050 0.004923 -0.046971 11 C 0.363970 -0.042573 -0.042545 -0.006187 -0.035423 -0.030374 12 H -0.044652 0.000855 0.000848 0.002196 0.000547 0.004991 7 8 9 10 11 12 1 C 0.004724 0.000271 -0.031858 0.005815 0.363970 -0.044652 2 H -0.000181 0.000014 -0.002270 -0.000148 -0.042573 0.000855 3 H -0.000181 0.000014 -0.002259 -0.000148 -0.042545 0.000848 4 O -0.048589 0.003099 -0.023449 -0.000050 -0.006187 0.002196 5 C 0.379172 -0.039362 -0.029396 0.004923 -0.035423 0.000547 6 C -0.057575 0.356476 0.421120 -0.046971 -0.030374 0.004991 7 H 0.579445 -0.003377 0.004071 -0.000159 0.000080 0.000018 8 H -0.003377 0.602969 -0.040009 -0.005246 0.005965 -0.000129 9 C 0.004071 -0.040009 4.785511 0.366534 0.671295 -0.030015 10 H -0.000159 -0.005246 0.366534 0.607427 -0.050077 -0.008067 11 C 0.000080 0.005965 0.671295 -0.050077 4.986126 0.353874 12 H 0.000018 -0.000129 -0.030015 -0.008067 0.353874 0.579638 Mulliken atomic charges: 1 1 C -0.042622 2 H 0.157210 3 H 0.157227 4 O -0.472578 5 C 0.132612 6 C -0.196373 7 H 0.142552 8 H 0.119317 9 C -0.089276 10 H 0.126167 11 C -0.174132 12 H 0.139897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271815 2 H 0.000000 3 H 0.000000 4 O -0.472578 5 C 0.275164 6 C -0.077056 7 H 0.000000 8 H 0.000000 9 C 0.036891 10 H 0.000000 11 C -0.034235 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.475835 2 H -0.059875 3 H -0.059832 4 O -0.616442 5 C 0.442928 6 C -0.261436 7 H 0.015912 8 H 0.025831 9 C 0.138065 10 H 0.011909 11 C -0.137415 12 H 0.024521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356128 2 H 0.000000 3 H 0.000000 4 O -0.616442 5 C 0.458840 6 C -0.235605 7 H 0.000000 8 H 0.000000 9 C 0.149973 10 H 0.000000 11 C -0.112894 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.5746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4597 Y= 0.7457 Z= 0.0002 Tot= 0.8760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8212 YY= -34.4368 ZZ= -37.2293 XY= -1.7516 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3412 YY= -0.2744 ZZ= -3.0669 XY= -1.7516 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2325 YYY= -0.7903 ZZZ= -0.0003 XYY= 3.7372 XXY= -1.3483 XXZ= -0.0006 XZZ= -3.6084 YZZ= -3.5716 YYZ= -0.0008 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281.4503 YYYY= -264.5009 ZZZZ= -43.3621 XXXY= 0.9663 XXXZ= 0.0048 YYYX= -7.1119 YYYZ= -0.0020 ZZZX= -0.0011 ZZZY= 0.0010 XXYY= -88.3723 XXZZ= -58.7936 YYZZ= -57.2800 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= 1.7776 N-N= 2.216860662584D+02 E-N=-1.069875661503D+03 KE= 2.667780167451D+02 Exact polarizability: 66.313 -0.879 58.653 0.001 -0.001 26.061 Approx polarizability: 101.998 2.214 93.487 0.002 0.001 37.337 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001209174 0.000314392 0.000002237 2 1 0.000192679 0.000116120 -0.000210031 3 1 0.000193180 0.000115841 0.000211130 4 8 0.001904711 -0.000207378 -0.000004035 5 6 -0.001039177 -0.000374988 0.000000659 6 6 -0.000148152 -0.000050971 0.000000756 7 1 -0.000121311 -0.000193867 0.000000593 8 1 0.000209788 0.000059000 -0.000000041 9 6 -0.000254755 0.000378635 0.000000248 10 1 0.000036255 0.000056636 -0.000000509 11 6 0.000239144 -0.000007245 -0.000000765 12 1 -0.000003189 -0.000206174 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904711 RMS 0.000443450 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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 221.6860662584 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) = -269.311456519 A.U. after 10 cycles Convg = 0.4720D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17586 -10.24853 -10.23841 -10.19013 -10.18614 Alpha occ. eigenvalues -- -10.17039 -1.05723 -0.80173 -0.76846 -0.65821 Alpha occ. eigenvalues -- -0.62182 -0.52272 -0.48936 -0.47418 -0.46776 Alpha occ. eigenvalues -- -0.42495 -0.40086 -0.36535 -0.35200 -0.31548 Alpha occ. eigenvalues -- -0.29904 -0.18835 Alpha virt. eigenvalues -- -0.01271 0.09502 0.10169 0.12157 0.12817 Alpha virt. eigenvalues -- 0.15272 0.17277 0.17724 0.19025 0.24342 Alpha virt. eigenvalues -- 0.25905 0.33537 0.40840 0.46516 0.50425 Alpha virt. eigenvalues -- 0.51698 0.54960 0.56566 0.59107 0.59338 Alpha virt. eigenvalues -- 0.61147 0.63569 0.64206 0.66391 0.69761 Alpha virt. eigenvalues -- 0.70853 0.74419 0.83208 0.84388 0.85147 Alpha virt. eigenvalues -- 0.87097 0.90500 0.92240 0.94127 1.02767 Alpha virt. eigenvalues -- 1.05751 1.05768 1.10317 1.16706 1.19185 Alpha virt. eigenvalues -- 1.26803 1.35842 1.41082 1.41861 1.44480 Alpha virt. eigenvalues -- 1.49683 1.51020 1.54113 1.68430 1.72722 Alpha virt. eigenvalues -- 1.81106 1.87740 1.90043 1.91753 1.95490 Alpha virt. eigenvalues -- 2.01823 2.09374 2.15559 2.16931 2.18021 Alpha virt. eigenvalues -- 2.21647 2.23221 2.35872 2.38897 2.43290 Alpha virt. eigenvalues -- 2.53127 2.61094 2.65221 2.66481 2.68750 Alpha virt. eigenvalues -- 2.73654 2.80513 3.02405 3.28839 4.06343 Alpha virt. eigenvalues -- 4.11087 4.15817 4.26193 4.35724 4.57244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834377 0.366328 0.366342 0.233833 -0.032228 -0.030620 2 H 0.366328 0.636776 -0.063745 -0.041385 0.002472 0.001907 3 H 0.366342 -0.063745 0.636711 -0.041372 0.002470 0.001904 4 O 0.233833 -0.041385 -0.041372 8.130633 0.294515 -0.027804 5 C -0.032228 0.002472 0.002470 0.294515 4.714599 0.608592 6 C -0.030620 0.001907 0.001904 -0.027804 0.608592 4.981893 7 H 0.004686 -0.000180 -0.000180 -0.048043 0.379153 -0.053355 8 H 0.000264 0.000014 0.000014 0.002981 -0.037128 0.359978 9 C -0.029973 -0.002468 -0.002456 -0.023630 -0.030174 0.424755 10 H 0.005842 -0.000150 -0.000150 -0.000051 0.004879 -0.044192 11 C 0.363837 -0.043716 -0.043687 -0.006248 -0.035435 -0.030720 12 H -0.047694 0.001059 0.001052 0.002255 0.000521 0.005090 7 8 9 10 11 12 1 C 0.004686 0.000264 -0.029973 0.005842 0.363837 -0.047694 2 H -0.000180 0.000014 -0.002468 -0.000150 -0.043716 0.001059 3 H -0.000180 0.000014 -0.002456 -0.000150 -0.043687 0.001052 4 O -0.048043 0.002981 -0.023630 -0.000051 -0.006248 0.002255 5 C 0.379153 -0.037128 -0.030174 0.004879 -0.035435 0.000521 6 C -0.053355 0.359978 0.424755 -0.044192 -0.030720 0.005090 7 H 0.562449 -0.003223 0.004023 -0.000154 0.000101 0.000018 8 H -0.003223 0.573115 -0.038150 -0.005008 0.005822 -0.000128 9 C 0.004023 -0.038150 4.775896 0.368089 0.669461 -0.029901 10 H -0.000154 -0.005008 0.368089 0.594904 -0.051519 -0.008174 11 C 0.000101 0.005822 0.669461 -0.051519 4.998498 0.351032 12 H 0.000018 -0.000128 -0.029901 -0.008174 0.351032 0.599648 Mulliken atomic charges: 1 1 C -0.034994 2 H 0.143086 3 H 0.143097 4 O -0.475685 5 C 0.127765 6 C -0.197429 7 H 0.154703 8 H 0.141450 9 C -0.085473 10 H 0.135683 11 C -0.177426 12 H 0.125222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.251190 2 H 0.000000 3 H 0.000000 4 O -0.475685 5 C 0.282468 6 C -0.055980 7 H 0.000000 8 H 0.000000 9 C 0.050210 10 H 0.000000 11 C -0.052203 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.490370 2 H -0.077675 3 H -0.077636 4 O -0.615130 5 C 0.441037 6 C -0.269256 7 H 0.026246 8 H 0.043360 9 C 0.161229 10 H 0.019807 11 C -0.154801 12 H 0.012451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.335058 2 H 0.000000 3 H 0.000000 4 O -0.615130 5 C 0.467283 6 C -0.225896 7 H 0.000000 8 H 0.000000 9 C 0.181036 10 H 0.000000 11 C -0.142350 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.5417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1771 Y= 0.7364 Z= 0.0003 Tot= 0.7574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7938 YY= -34.3574 ZZ= -37.2919 XY= -1.6084 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3539 YY= -0.2097 ZZ= -3.1442 XY= -1.6084 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7318 YYY= -0.9617 ZZZ= -0.0004 XYY= 4.9122 XXY= -1.3895 XXZ= -0.0005 XZZ= -3.0924 YZZ= -3.5386 YYZ= -0.0008 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.3967 YYYY= -263.6116 ZZZZ= -43.5874 XXXY= 1.2782 XXXZ= 0.0049 YYYX= -6.2531 YYYZ= -0.0019 ZZZX= -0.0009 ZZZY= 0.0011 XXYY= -88.2926 XXZZ= -59.2170 YYZZ= -57.2757 XXYZ= 0.0004 YYXZ= -0.0003 ZZXY= 1.8102 N-N= 2.216860662584D+02 E-N=-1.069879497451D+03 KE= 2.667790860890D+02 Exact polarizability: 66.269 -1.057 58.701 0.001 -0.001 26.213 Approx polarizability: 101.768 1.692 93.757 0.002 0.001 37.512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380662 -0.000418343 0.000001698 2 1 -0.000277607 -0.000071624 0.000366884 3 1 -0.000277385 -0.000071731 -0.000365363 4 8 -0.002198845 0.000426848 -0.000004008 5 6 0.001850068 0.000260905 0.000001014 6 6 -0.000299680 0.000185149 0.000000797 7 1 -0.000154299 0.000082092 0.000000522 8 1 -0.000150824 0.000075081 -0.000000102 9 6 0.000428714 -0.000418863 0.000000371 10 1 0.000141859 -0.000150364 -0.000000486 11 6 -0.000352087 0.000011441 -0.000001016 12 1 -0.000090576 0.000089409 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198845 RMS 0.000571228 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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 221.6860662584 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) = -269.310996858 A.U. after 10 cycles Convg = 0.7556D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17462 -10.24568 -10.23963 -10.19293 -10.18790 Alpha occ. eigenvalues -- -10.17251 -1.05590 -0.80358 -0.76816 -0.65888 Alpha occ. eigenvalues -- -0.62272 -0.52353 -0.48982 -0.47590 -0.46526 Alpha occ. eigenvalues -- -0.42654 -0.40119 -0.36705 -0.35074 -0.31528 Alpha occ. eigenvalues -- -0.30092 -0.18907 Alpha virt. eigenvalues -- -0.01418 0.09283 0.10050 0.12322 0.12963 Alpha virt. eigenvalues -- 0.15196 0.17572 0.17715 0.18250 0.24285 Alpha virt. eigenvalues -- 0.25871 0.33209 0.40775 0.46504 0.50385 Alpha virt. eigenvalues -- 0.51589 0.54964 0.56719 0.58784 0.59161 Alpha virt. eigenvalues -- 0.60969 0.63456 0.63963 0.66444 0.69464 Alpha virt. eigenvalues -- 0.70971 0.74468 0.83660 0.83854 0.85004 Alpha virt. eigenvalues -- 0.86830 0.90876 0.91899 0.93792 1.02739 Alpha virt. eigenvalues -- 1.05711 1.05961 1.10384 1.16420 1.19080 Alpha virt. eigenvalues -- 1.26760 1.36051 1.41082 1.41793 1.44300 Alpha virt. eigenvalues -- 1.49530 1.50949 1.54155 1.68513 1.72688 Alpha virt. eigenvalues -- 1.81141 1.87633 1.89898 1.91768 1.95419 Alpha virt. eigenvalues -- 2.01751 2.09352 2.15560 2.16858 2.17922 Alpha virt. eigenvalues -- 2.21626 2.23250 2.35859 2.38904 2.43312 Alpha virt. eigenvalues -- 2.53119 2.60923 2.65146 2.66406 2.68650 Alpha virt. eigenvalues -- 2.73595 2.80437 3.02428 3.28742 4.06408 Alpha virt. eigenvalues -- 4.10978 4.15725 4.26133 4.35751 4.57122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.833108 0.368767 0.368780 0.231784 -0.031566 -0.030174 2 H 0.368767 0.621700 -0.060519 -0.040709 0.002391 0.001883 3 H 0.368780 -0.060519 0.621632 -0.040697 0.002390 0.001880 4 O 0.231784 -0.040709 -0.040697 8.120305 0.298630 -0.027841 5 C -0.031566 0.002391 0.002390 0.298630 4.706543 0.604774 6 C -0.030174 0.001883 0.001880 -0.027841 0.604774 4.994523 7 H 0.004669 -0.000176 -0.000176 -0.047254 0.380388 -0.055013 8 H 0.000272 0.000014 0.000014 0.003033 -0.037278 0.358283 9 C -0.030435 -0.002330 -0.002318 -0.023946 -0.029302 0.422812 10 H 0.005873 -0.000151 -0.000151 -0.000054 0.004952 -0.046157 11 C 0.362439 -0.043531 -0.043502 -0.005837 -0.035226 -0.030544 12 H -0.046186 0.000964 0.000956 0.002266 0.000526 0.005107 7 8 9 10 11 12 1 C 0.004669 0.000272 -0.030435 0.005873 0.362439 -0.046186 2 H -0.000176 0.000014 -0.002330 -0.000151 -0.043531 0.000964 3 H -0.000176 0.000014 -0.002318 -0.000151 -0.043502 0.000956 4 O -0.047254 0.003033 -0.023946 -0.000054 -0.005837 0.002266 5 C 0.380388 -0.037278 -0.029302 0.004952 -0.035226 0.000526 6 C -0.055013 0.358283 0.422812 -0.046157 -0.030544 0.005107 7 H 0.558840 -0.003236 0.003995 -0.000156 0.000110 0.000018 8 H -0.003236 0.589138 -0.040035 -0.005213 0.005907 -0.000130 9 C 0.003995 -0.040035 4.782590 0.365883 0.670358 -0.031612 10 H -0.000156 -0.005213 0.365883 0.615120 -0.052597 -0.008415 11 C 0.000110 0.005907 0.670358 -0.052597 4.997750 0.350981 12 H 0.000018 -0.000130 -0.031612 -0.008415 0.350981 0.601484 Mulliken atomic charges: 1 1 C -0.037331 2 H 0.151697 3 H 0.151711 4 O -0.469679 5 C 0.132777 6 C -0.199535 7 H 0.157991 8 H 0.129230 9 C -0.085660 10 H 0.121068 11 C -0.176309 12 H 0.124041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.266077 2 H 0.000000 3 H 0.000000 4 O -0.469679 5 C 0.290767 6 C -0.070305 7 H 0.000000 8 H 0.000000 9 C 0.035408 10 H 0.000000 11 C -0.052268 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.478553 2 H -0.066340 3 H -0.066300 4 O -0.609135 5 C 0.450027 6 C -0.279749 7 H 0.029262 8 H 0.033984 9 C 0.159474 10 H 0.007843 11 C -0.149159 12 H 0.011541 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345914 2 H 0.000000 3 H 0.000000 4 O -0.609135 5 C 0.479288 6 C -0.245766 7 H 0.000000 8 H 0.000000 9 C 0.167317 10 H 0.000000 11 C -0.137618 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.6369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1365 Y= 0.4593 Z= 0.0003 Tot= 0.4791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8197 YY= -34.4937 ZZ= -37.2577 XY= -1.7458 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3706 YY= -0.3033 ZZ= -3.0673 XY= -1.7458 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5395 YYY= -2.3211 ZZZ= -0.0003 XYY= 4.4902 XXY= -1.9341 XXZ= -0.0005 XZZ= -3.3712 YZZ= -3.7068 YYZ= -0.0008 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.9422 YYYY= -265.2797 ZZZZ= -43.4578 XXXY= 0.9641 XXXZ= 0.0049 YYYX= -7.1510 YYYZ= -0.0018 ZZZX= -0.0011 ZZZY= 0.0011 XXYY= -88.4889 XXZZ= -58.9718 YYZZ= -57.3147 XXYZ= 0.0004 YYXZ= -0.0003 ZZXY= 1.7644 N-N= 2.216860662584D+02 E-N=-1.069855215636D+03 KE= 2.667768304579D+02 Exact polarizability: 66.380 -0.996 58.763 0.001 -0.001 26.115 Approx polarizability: 102.079 1.811 93.741 0.002 0.001 37.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012606 -0.000566382 0.000001978 2 1 0.000022925 -0.000036407 -0.000002151 3 1 0.000023293 -0.000036595 0.000003407 4 8 0.000761147 0.001094420 -0.000003746 5 6 -0.000720976 -0.001116154 0.000000572 6 6 0.000029120 0.001037825 0.000000917 7 1 -0.000254611 0.000027632 0.000000526 8 1 -0.000009690 -0.000041164 -0.000000108 9 6 0.000243507 -0.000679351 0.000000457 10 1 0.000208635 0.000161745 -0.000000565 11 6 -0.000102553 0.000118018 -0.000000938 12 1 -0.000188191 0.000036414 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116154 RMS 0.000396667 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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 221.6860662584 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) = -269.312099051 A.U. after 10 cycles Convg = 0.7141D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17617 -10.24592 -10.24058 -10.18752 -10.18370 Alpha occ. eigenvalues -- -10.17283 -1.05769 -0.80052 -0.76847 -0.65743 Alpha occ. eigenvalues -- -0.62148 -0.52267 -0.48837 -0.47455 -0.46613 Alpha occ. eigenvalues -- -0.42473 -0.39967 -0.36553 -0.35221 -0.31521 Alpha occ. eigenvalues -- -0.29798 -0.18831 Alpha virt. eigenvalues -- -0.01229 0.09775 0.10179 0.11971 0.12944 Alpha virt. eigenvalues -- 0.15724 0.17328 0.17664 0.19201 0.24304 Alpha virt. eigenvalues -- 0.25998 0.33501 0.40895 0.46364 0.50674 Alpha virt. eigenvalues -- 0.51640 0.54885 0.56804 0.59195 0.59402 Alpha virt. eigenvalues -- 0.61017 0.63597 0.64219 0.66435 0.69755 Alpha virt. eigenvalues -- 0.71012 0.74695 0.83556 0.84327 0.84690 Alpha virt. eigenvalues -- 0.87443 0.90894 0.92282 0.94097 1.02872 Alpha virt. eigenvalues -- 1.05635 1.05695 1.10240 1.16768 1.19179 Alpha virt. eigenvalues -- 1.26818 1.35824 1.41076 1.41952 1.44451 Alpha virt. eigenvalues -- 1.49779 1.50975 1.54074 1.68409 1.72770 Alpha virt. eigenvalues -- 1.81156 1.87664 1.90217 1.91934 1.95490 Alpha virt. eigenvalues -- 2.01841 2.09463 2.15606 2.17012 2.18009 Alpha virt. eigenvalues -- 2.21660 2.23206 2.35978 2.38993 2.43394 Alpha virt. eigenvalues -- 2.53208 2.61132 2.65171 2.66515 2.68717 Alpha virt. eigenvalues -- 2.73654 2.80560 3.02396 3.28829 4.06268 Alpha virt. eigenvalues -- 4.11202 4.15839 4.26182 4.35791 4.57312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839893 0.367106 0.367121 0.230333 -0.032044 -0.030603 2 H 0.367106 0.627582 -0.061950 -0.041219 0.002467 0.001891 3 H 0.367121 -0.061950 0.627512 -0.041206 0.002465 0.001888 4 O 0.230333 -0.041219 -0.041206 8.136581 0.295927 -0.027823 5 C -0.032044 0.002467 0.002465 0.295927 4.717375 0.608055 6 C -0.030603 0.001891 0.001888 -0.027823 0.608055 4.985869 7 H 0.004740 -0.000184 -0.000185 -0.049408 0.377804 -0.055856 8 H 0.000263 0.000014 0.000014 0.003045 -0.039173 0.358415 9 C -0.031430 -0.002406 -0.002395 -0.023132 -0.030290 0.423078 10 H 0.005783 -0.000147 -0.000147 -0.000046 0.004850 -0.044978 11 C 0.365240 -0.042745 -0.042717 -0.006602 -0.035626 -0.030559 12 H -0.046101 0.000947 0.000940 0.002184 0.000542 0.004975 7 8 9 10 11 12 1 C 0.004740 0.000263 -0.031430 0.005783 0.365240 -0.046101 2 H -0.000184 0.000014 -0.002406 -0.000147 -0.042745 0.000947 3 H -0.000185 0.000014 -0.002395 -0.000147 -0.042717 0.000940 4 O -0.049408 0.003045 -0.023132 -0.000046 -0.006602 0.002184 5 C 0.377804 -0.039173 -0.030290 0.004850 -0.035626 0.000542 6 C -0.055856 0.358415 0.423078 -0.044978 -0.030559 0.004975 7 H 0.583238 -0.003363 0.004100 -0.000157 0.000071 0.000018 8 H -0.003363 0.586478 -0.038109 -0.005039 0.005878 -0.000127 9 C 0.004100 -0.038109 4.778737 0.368583 0.670654 -0.028366 10 H -0.000157 -0.005039 0.368583 0.587516 -0.049069 -0.007837 11 C 0.000071 0.005878 0.670654 -0.049069 4.986860 0.353886 12 H 0.000018 -0.000127 -0.028366 -0.007837 0.353886 0.577881 Mulliken atomic charges: 1 1 C -0.040302 2 H 0.148645 3 H 0.148658 4 O -0.478635 5 C 0.127648 6 C -0.194353 7 H 0.139181 8 H 0.131704 9 C -0.089024 10 H 0.140688 11 C -0.175271 12 H 0.141059 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.257001 2 H 0.000000 3 H 0.000000 4 O -0.478635 5 C 0.266830 6 C -0.062648 7 H 0.000000 8 H 0.000000 9 C 0.051665 10 H 0.000000 11 C -0.034212 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.487504 2 H -0.071106 3 H -0.071065 4 O -0.622432 5 C 0.433892 6 C -0.250942 7 H 0.012836 8 H 0.035334 9 C 0.139899 10 H 0.023785 11 C -0.143117 12 H 0.025412 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345333 2 H 0.000000 3 H 0.000000 4 O -0.622432 5 C 0.446728 6 C -0.215608 7 H 0.000000 8 H 0.000000 9 C 0.163684 10 H 0.000000 11 C -0.117705 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.4786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1458 Y= 1.0229 Z= 0.0002 Tot= 1.0333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7913 YY= -34.3039 ZZ= -37.2630 XY= -1.6134 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3281 YY= -0.1845 ZZ= -3.1436 XY= -1.6134 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4205 YYY= 0.5665 ZZZ= -0.0003 XYY= 4.1569 XXY= -0.8035 XXZ= -0.0005 XZZ= -3.3307 YZZ= -3.4035 YYZ= -0.0009 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.8535 YYYY= -262.8670 ZZZZ= -43.4895 XXXY= 1.2867 XXXZ= 0.0049 YYYX= -6.2112 YYYZ= -0.0021 ZZZX= -0.0010 ZZZY= 0.0010 XXYY= -88.1804 XXZZ= -59.0331 YYZZ= -57.2426 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= 1.8246 N-N= 2.216860662584D+02 E-N=-1.069900098536D+03 KE= 2.667802861614D+02 Exact polarizability: 66.201 -0.947 58.595 0.001 -0.001 26.157 Approx polarizability: 101.691 2.076 93.503 0.002 0.001 37.447 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155353 0.000446899 0.000001969 2 1 -0.000082035 0.000082402 0.000148173 3 1 -0.000081665 0.000082206 -0.000146812 4 8 -0.001049131 -0.000895400 -0.000004304 5 6 0.001512423 0.000978942 0.000001103 6 6 -0.000465406 -0.000865031 0.000000637 7 1 -0.000021070 -0.000160437 0.000000589 8 1 0.000032750 0.000176640 -0.000000037 9 6 -0.000085675 0.000613856 0.000000168 10 1 -0.000029842 -0.000229899 -0.000000432 11 6 0.000012936 -0.000090707 -0.000000845 12 1 0.000101364 -0.000139471 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512423 RMS 0.000439124 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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 221.6860662584 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) = -269.311489670 A.U. after 8 cycles Convg = 0.6367D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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. 3 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= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 50.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17539 -10.24580 -10.24010 -10.19022 -10.18580 Alpha occ. eigenvalues -- -10.17266 -1.05679 -0.80203 -0.76831 -0.65815 Alpha occ. eigenvalues -- -0.62208 -0.52307 -0.48907 -0.47523 -0.46568 Alpha occ. eigenvalues -- -0.42563 -0.40043 -0.36631 -0.35146 -0.31528 Alpha occ. eigenvalues -- -0.29944 -0.18869 Alpha virt. eigenvalues -- -0.01322 0.09545 0.10113 0.12161 0.12949 Alpha virt. eigenvalues -- 0.15463 0.17427 0.17707 0.18711 0.24296 Alpha virt. eigenvalues -- 0.25930 0.33357 0.40835 0.46434 0.50531 Alpha virt. eigenvalues -- 0.51619 0.54924 0.56763 0.58969 0.59303 Alpha virt. eigenvalues -- 0.60993 0.63507 0.64111 0.66438 0.69609 Alpha virt. eigenvalues -- 0.70987 0.74582 0.83604 0.84136 0.84818 Alpha virt. eigenvalues -- 0.87136 0.90886 0.92083 0.93941 1.02813 Alpha virt. eigenvalues -- 1.05663 1.05835 1.10313 1.16592 1.19128 Alpha virt. eigenvalues -- 1.26790 1.35940 1.41089 1.41861 1.44379 Alpha virt. eigenvalues -- 1.49655 1.50962 1.54114 1.68462 1.72730 Alpha virt. eigenvalues -- 1.81149 1.87650 1.90057 1.91852 1.95455 Alpha virt. eigenvalues -- 2.01796 2.09408 2.15583 2.16937 2.17965 Alpha virt. eigenvalues -- 2.21644 2.23228 2.35920 2.38947 2.43354 Alpha virt. eigenvalues -- 2.53164 2.61028 2.65159 2.66460 2.68684 Alpha virt. eigenvalues -- 2.73625 2.80499 3.02412 3.28786 4.06342 Alpha virt. eigenvalues -- 4.11089 4.15783 4.26158 4.35771 4.57217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836488 0.365428 0.370334 0.231081 -0.031798 -0.030392 2 H 0.365428 0.635927 -0.061226 -0.041517 0.002419 0.001949 3 H 0.370334 -0.061226 0.613466 -0.040404 0.002435 0.001824 4 O 0.231081 -0.041517 -0.040404 8.128439 0.297256 -0.027832 5 C -0.031798 0.002419 0.002435 0.297256 4.711852 0.606477 6 C -0.030392 0.001949 0.001824 -0.027832 0.606477 4.990177 7 H 0.004706 -0.000184 -0.000177 -0.048319 0.379193 -0.055442 8 H 0.000267 0.000014 0.000014 0.003039 -0.038228 0.358351 9 C -0.030924 -0.002374 -0.002349 -0.023538 -0.029786 0.422934 10 H 0.005828 -0.000151 -0.000147 -0.000050 0.004901 -0.045567 11 C 0.363912 -0.044008 -0.042256 -0.006218 -0.035431 -0.030546 12 H -0.046149 0.001005 0.000898 0.002225 0.000534 0.005041 7 8 9 10 11 12 1 C 0.004706 0.000267 -0.030924 0.005828 0.363912 -0.046149 2 H -0.000184 0.000014 -0.002374 -0.000151 -0.044008 0.001005 3 H -0.000177 0.000014 -0.002349 -0.000147 -0.042256 0.000898 4 O -0.048319 0.003039 -0.023538 -0.000050 -0.006218 0.002225 5 C 0.379193 -0.038228 -0.029786 0.004901 -0.035431 0.000534 6 C -0.055442 0.358351 0.422934 -0.045567 -0.030546 0.005041 7 H 0.570876 -0.003298 0.004047 -0.000156 0.000091 0.000018 8 H -0.003298 0.587813 -0.039071 -0.005125 0.005893 -0.000129 9 C 0.004047 -0.039071 4.780590 0.367333 0.670489 -0.029965 10 H -0.000156 -0.005125 0.367333 0.601121 -0.050806 -0.008120 11 C 0.000091 0.005893 0.670489 -0.050806 4.992193 0.352510 12 H 0.000018 -0.000129 -0.029965 -0.008120 0.352510 0.589537 Mulliken atomic charges: 1 1 C -0.038780 2 H 0.142717 3 H 0.157588 4 O -0.474163 5 C 0.130176 6 C -0.196971 7 H 0.148645 8 H 0.130460 9 C -0.087386 10 H 0.130940 11 C -0.175821 12 H 0.132595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261525 2 H 0.000000 3 H 0.000000 4 O -0.474163 5 C 0.278821 6 C -0.066512 7 H 0.000000 8 H 0.000000 9 C 0.043554 10 H 0.000000 11 C -0.043226 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483098 2 H -0.075314 3 H -0.062171 4 O -0.615842 5 C 0.441984 6 C -0.265392 7 H 0.021093 8 H 0.034647 9 C 0.149662 10 H 0.015858 11 C -0.146133 12 H 0.018508 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345613 2 H 0.000000 3 H 0.000000 4 O -0.615842 5 C 0.463078 6 C -0.230744 7 H 0.000000 8 H 0.000000 9 C 0.165521 10 H 0.000000 11 C -0.127625 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1411 Y= 0.7414 Z= -0.1253 Tot= 0.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8056 YY= -34.3966 ZZ= -37.2606 XY= -1.6801 XZ= 0.0609 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3487 YY= -0.2423 ZZ= -3.1063 XY= -1.6801 XZ= 0.0609 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4790 YYY= -0.8747 ZZZ= -0.2030 XYY= 4.3251 XXY= -1.3680 XXZ= -0.3290 XZZ= -3.3503 YZZ= -3.5549 YYZ= -0.1572 XYZ= -0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.9008 YYYY= -264.0504 ZZZZ= -43.4750 XXXY= 1.1223 XXXZ= 0.4193 YYYX= -6.6844 YYYZ= -0.0459 ZZZX= 0.1784 ZZZY= 0.0187 XXYY= -88.3281 XXZZ= -59.0042 YYZZ= -57.2776 XXYZ= 0.0609 YYXZ= 0.0175 ZZXY= 1.7940 N-N= 2.216860662584D+02 E-N=-1.069877769377D+03 KE= 2.667785401101D+02 Exact polarizability: 66.288 -0.967 58.674 -0.075 -0.022 26.137 Approx polarizability: 101.878 1.954 93.613 -0.072 -0.015 37.424 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085262 -0.000061484 -0.000935111 2 1 -0.000195456 -0.000032620 0.000294680 3 1 0.000128874 0.000079869 0.000134163 4 8 -0.000149365 0.000110488 0.000440537 5 6 0.000407319 -0.000054439 -0.000012668 6 6 -0.000218533 0.000060826 0.000477954 7 1 -0.000143135 -0.000052033 -0.000229448 8 1 0.000011204 0.000066063 -0.000267825 9 6 0.000068637 -0.000018942 0.000140175 10 1 0.000084663 -0.000048680 -0.000233344 11 6 -0.000040909 0.000013164 0.000427654 12 1 -0.000038564 -0.000062211 -0.000236767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935111 RMS 0.000248160 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6860662584 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 221.6860662584 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) = -269.311490043 A.U. after 8 cycles Convg = 0.5822D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 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. 3 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= 5.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 50.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17538 -10.24580 -10.24010 -10.19022 -10.18580 Alpha occ. eigenvalues -- -10.17266 -1.05679 -0.80203 -0.76831 -0.65815 Alpha occ. eigenvalues -- -0.62208 -0.52307 -0.48907 -0.47523 -0.46568 Alpha occ. eigenvalues -- -0.42563 -0.40043 -0.36631 -0.35146 -0.31528 Alpha occ. eigenvalues -- -0.29944 -0.18869 Alpha virt. eigenvalues -- -0.01322 0.09545 0.10113 0.12161 0.12949 Alpha virt. eigenvalues -- 0.15463 0.17427 0.17707 0.18710 0.24296 Alpha virt. eigenvalues -- 0.25930 0.33357 0.40835 0.46434 0.50531 Alpha virt. eigenvalues -- 0.51619 0.54924 0.56763 0.58969 0.59302 Alpha virt. eigenvalues -- 0.60993 0.63507 0.64111 0.66438 0.69609 Alpha virt. eigenvalues -- 0.70987 0.74582 0.83604 0.84136 0.84818 Alpha virt. eigenvalues -- 0.87136 0.90886 0.92083 0.93941 1.02813 Alpha virt. eigenvalues -- 1.05663 1.05835 1.10314 1.16592 1.19128 Alpha virt. eigenvalues -- 1.26790 1.35940 1.41089 1.41861 1.44379 Alpha virt. eigenvalues -- 1.49655 1.50962 1.54114 1.68462 1.72730 Alpha virt. eigenvalues -- 1.81149 1.87650 1.90057 1.91852 1.95455 Alpha virt. eigenvalues -- 2.01796 2.09408 2.15583 2.16937 2.17965 Alpha virt. eigenvalues -- 2.21644 2.23228 2.35920 2.38947 2.43354 Alpha virt. eigenvalues -- 2.53164 2.61028 2.65159 2.66460 2.68684 Alpha virt. eigenvalues -- 2.73625 2.80499 3.02412 3.28786 4.06342 Alpha virt. eigenvalues -- 4.11089 4.15783 4.26158 4.35771 4.57217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836487 0.370322 0.365444 0.231080 -0.031798 -0.030392 2 H 0.370322 0.613528 -0.061225 -0.040417 0.002437 0.001827 3 H 0.365444 -0.061225 0.635851 -0.041503 0.002418 0.001946 4 O 0.231080 -0.040417 -0.041503 8.128444 0.297256 -0.027832 5 C -0.031798 0.002437 0.002418 0.297256 4.711852 0.606478 6 C -0.030392 0.001827 0.001946 -0.027832 0.606478 4.990174 7 H 0.004705 -0.000176 -0.000184 -0.048319 0.379193 -0.055442 8 H 0.000267 0.000014 0.000014 0.003039 -0.038228 0.358351 9 C -0.030924 -0.002360 -0.002363 -0.023538 -0.029786 0.422933 10 H 0.005828 -0.000147 -0.000151 -0.000050 0.004901 -0.045568 11 C 0.363911 -0.042285 -0.043979 -0.006218 -0.035431 -0.030547 12 H -0.046149 0.000905 0.000998 0.002225 0.000534 0.005041 7 8 9 10 11 12 1 C 0.004705 0.000267 -0.030924 0.005828 0.363911 -0.046149 2 H -0.000176 0.000014 -0.002360 -0.000147 -0.042285 0.000905 3 H -0.000184 0.000014 -0.002363 -0.000151 -0.043979 0.000998 4 O -0.048319 0.003039 -0.023538 -0.000050 -0.006218 0.002225 5 C 0.379193 -0.038228 -0.029786 0.004901 -0.035431 0.000534 6 C -0.055442 0.358351 0.422933 -0.045568 -0.030547 0.005041 7 H 0.570877 -0.003298 0.004048 -0.000156 0.000091 0.000018 8 H -0.003298 0.587811 -0.039071 -0.005125 0.005893 -0.000129 9 C 0.004048 -0.039071 4.780590 0.367333 0.670489 -0.029966 10 H -0.000156 -0.005125 0.367333 0.601125 -0.050807 -0.008120 11 C 0.000091 0.005893 0.670489 -0.050807 4.992196 0.352509 12 H 0.000018 -0.000129 -0.029966 -0.008120 0.352509 0.589540 Mulliken atomic charges: 1 1 C -0.038781 2 H 0.157578 3 H 0.142734 4 O -0.474166 5 C 0.130176 6 C -0.196970 7 H 0.148644 8 H 0.130462 9 C -0.087385 10 H 0.130938 11 C -0.175823 12 H 0.132593 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261532 2 H 0.000000 3 H 0.000000 4 O -0.474166 5 C 0.278820 6 C -0.066508 7 H 0.000000 8 H 0.000000 9 C 0.043553 10 H 0.000000 11 C -0.043230 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483093 2 H -0.062208 3 H -0.075269 4 O -0.615845 5 C 0.441985 6 C -0.265392 7 H 0.021093 8 H 0.034649 9 C 0.149664 10 H 0.015856 11 C -0.146133 12 H 0.018506 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345617 2 H 0.000000 3 H 0.000000 4 O -0.615845 5 C 0.463078 6 C -0.230743 7 H 0.000000 8 H 0.000000 9 C 0.165520 10 H 0.000000 11 C -0.127627 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1411 Y= 0.7414 Z= 0.1258 Tot= 0.7651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8056 YY= -34.3967 ZZ= -37.2605 XY= -1.6801 XZ= -0.0609 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3487 YY= -0.2424 ZZ= -3.1062 XY= -1.6801 XZ= -0.0609 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4788 YYY= -0.8748 ZZZ= 0.2024 XYY= 4.3251 XXY= -1.3680 XXZ= 0.3280 XZZ= -3.3504 YZZ= -3.5549 YYZ= 0.1555 XYZ= 0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.9010 YYYY= -264.0510 ZZZZ= -43.4746 XXXY= 1.1223 XXXZ= -0.4095 YYYX= -6.6844 YYYZ= 0.0420 ZZZX= -0.1804 ZZZY= -0.0166 XXYY= -88.3283 XXZZ= -59.0038 YYZZ= -57.2776 XXYZ= -0.0601 YYXZ= -0.0180 ZZXY= 1.7940 N-N= 2.216860662584D+02 E-N=-1.069877780572D+03 KE= 2.667785410824D+02 Exact polarizability: 66.288 -0.967 58.674 0.076 0.020 26.137 Approx polarizability: 101.878 1.954 93.613 0.076 0.017 37.424 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084639 -0.000061253 0.000939036 2 1 0.000128486 0.000080116 -0.000133216 3 1 -0.000195103 -0.000032759 -0.000292990 4 8 -0.000149182 0.000110146 -0.000448585 5 6 0.000407616 -0.000054217 0.000014340 6 6 -0.000218324 0.000060673 -0.000476396 7 1 -0.000143140 -0.000052065 0.000230563 8 1 0.000011103 0.000066076 0.000267681 9 6 0.000068539 -0.000019027 -0.000139555 10 1 0.000084673 -0.000048597 0.000232347 11 6 -0.000040673 0.000013034 -0.000429437 12 1 -0.000038633 -0.000062126 0.000236212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939036 RMS 0.000248859 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= 1.0480140784D-03 Isotropic polarizability= 50.37 Bohr**3. 1 2 3 1 0.662882D+02 2 -0.968451D+00 0.586752D+02 3 0.587406D-03 -0.966037D-03 0.261361D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.5916362402D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 1.5206079517D-03 Max difference in off-diagonal hyperpolarizabilities= 6.1794572878D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.116546D+02 K= 2 block: 1 2 1 0.472630D+02 2 -0.128912D+02 0.445298D+02 K= 3 block: 1 2 3 1 0.481864D-02 2 0.610824D-02 -0.889179D-02 3 -0.401845D+02 -0.110657D+02 0.326683D-01 Full mass-weighted force constant matrix: Low frequencies --- -123.8632 -20.2802 -10.4109 -0.0010 -0.0009 -0.0008 Low frequencies --- 11.8606 330.6218 523.0475 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.1688744 2.5441548 10.0335199 Diagonal vibrational hyperpolarizability: 8.7220040 -8.5190072 0.0290708 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 -- -123.8626 330.6218 523.0474 Red. masses -- 2.4362 2.8204 7.5961 Frc consts -- 0.0220 0.1816 1.2244 IR Inten -- 1.9776 7.6713 5.3088 Raman Activ -- 0.7829 3.3423 2.6844 Depolar (P) -- 0.7500 0.7500 0.6765 Depolar (U) -- 0.8571 0.8571 0.8070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.02 -0.27 0.04 0.00 2 1 0.35 0.03 0.46 0.11 0.16 0.12 -0.24 -0.12 0.01 3 1 -0.35 -0.03 0.46 -0.11 -0.15 0.12 -0.24 -0.12 -0.01 4 8 0.00 0.00 -0.21 0.00 0.00 0.15 0.08 0.41 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.21 0.14 0.03 0.00 6 6 0.00 0.00 0.14 0.00 0.00 0.09 0.29 -0.06 0.00 7 1 0.00 0.00 0.02 0.00 0.00 -0.66 -0.18 -0.16 0.00 8 1 0.00 0.00 0.28 0.00 0.00 -0.16 0.26 0.15 0.00 9 6 0.00 0.00 -0.05 0.00 0.00 0.18 -0.08 -0.36 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 0.24 -0.23 -0.30 0.00 11 6 0.00 0.00 -0.10 0.00 0.00 -0.21 -0.14 -0.15 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 -0.48 0.14 0.08 0.00 4 5 6 A A A Frequencies -- 529.6636 628.5258 717.0428 Red. masses -- 2.0996 6.3511 1.4358 Frc consts -- 0.3470 1.4782 0.4350 IR Inten -- 24.4265 0.1313 29.4459 Raman Activ -- 0.5163 5.6407 6.0801 Depolar (P) -- 0.7500 0.7145 0.7500 Depolar (U) -- 0.8571 0.8335 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.18 0.00 0.00 0.00 -0.01 2 1 0.21 0.18 0.19 0.20 0.01 0.00 0.07 0.11 0.06 3 1 -0.21 -0.18 0.19 0.20 0.01 0.00 -0.07 -0.11 0.06 4 8 0.00 0.00 -0.04 0.18 0.02 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.13 0.18 -0.29 0.00 0.00 0.00 -0.11 6 6 0.00 0.00 -0.19 -0.17 -0.16 0.00 0.00 0.00 0.07 7 1 0.00 0.00 0.36 0.17 -0.30 0.00 0.00 0.00 0.10 8 1 0.00 0.00 -0.14 -0.20 0.18 0.00 0.00 0.00 0.53 9 6 0.00 0.00 0.14 -0.20 -0.09 0.00 0.00 0.00 -0.12 10 1 0.00 0.00 0.66 0.15 -0.24 0.00 0.00 0.00 0.36 11 6 0.00 0.00 -0.15 -0.23 0.34 0.00 0.00 0.00 -0.05 12 1 0.00 0.00 0.30 -0.21 0.35 0.00 0.00 0.00 0.70 7 8 9 A A A Frequencies -- 762.5981 843.8342 925.3066 Red. masses -- 1.3078 5.0415 1.2729 Frc consts -- 0.4481 2.1151 0.6421 IR Inten -- 8.8604 9.1790 0.0041 Raman Activ -- 8.3050 11.4227 0.5915 Depolar (P) -- 0.7500 0.1970 0.7500 Depolar (U) -- 0.8571 0.3291 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.36 -0.07 0.00 0.00 0.00 0.00 2 1 0.04 0.05 0.02 0.26 0.06 -0.03 -0.02 0.00 -0.02 3 1 -0.04 -0.05 0.02 0.26 0.06 0.03 0.02 0.00 -0.02 4 8 0.00 0.00 -0.03 -0.01 0.31 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.07 -0.12 -0.04 0.00 0.00 0.00 0.13 6 6 0.00 0.00 0.12 -0.17 -0.07 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.36 -0.29 -0.13 0.00 0.00 0.00 -0.87 8 1 0.00 0.00 -0.80 -0.17 -0.18 0.00 0.00 0.00 0.46 9 6 0.00 0.00 -0.07 -0.06 0.04 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 0.12 -0.10 0.05 0.00 0.00 0.00 0.11 11 6 0.00 0.00 -0.02 0.04 -0.21 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.42 -0.31 -0.50 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 956.4997 981.1620 988.5261 Red. masses -- 2.7381 1.2468 3.1059 Frc consts -- 1.4760 0.7071 1.7882 IR Inten -- 22.8909 0.0456 2.3598 Raman Activ -- 2.4385 1.5152 7.3514 Depolar (P) -- 0.2505 0.7500 0.2977 Depolar (U) -- 0.4006 0.8571 0.4588 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.24 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 2 1 0.04 0.51 0.00 -0.02 0.02 -0.02 -0.05 0.10 -0.01 3 1 0.04 0.51 0.00 0.02 -0.02 -0.02 -0.05 0.10 0.01 4 8 -0.08 -0.11 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 5 6 0.07 0.02 0.00 0.00 0.00 0.01 0.10 -0.15 0.00 6 6 0.04 0.07 0.00 0.00 0.00 -0.02 0.24 -0.09 0.00 7 1 0.13 0.06 0.00 0.00 0.00 -0.07 -0.21 -0.35 0.00 8 1 0.01 0.36 0.00 0.00 0.00 0.09 0.27 -0.19 0.00 9 6 -0.10 -0.12 0.00 0.00 0.00 0.12 -0.05 0.26 0.00 10 1 -0.36 -0.02 0.00 0.00 0.00 -0.80 -0.33 0.39 0.00 11 6 0.01 -0.16 0.00 0.00 0.00 -0.09 -0.09 0.01 0.00 12 1 -0.04 -0.21 0.00 0.00 0.00 0.57 -0.42 -0.26 0.00 13 14 15 A A A Frequencies -- 1016.2070 1053.5206 1122.4355 Red. masses -- 4.9692 1.6182 1.7992 Frc consts -- 3.0235 1.0582 1.3356 IR Inten -- 3.6867 8.8334 59.1377 Raman Activ -- 2.1845 0.0880 4.5480 Depolar (P) -- 0.2516 0.7500 0.6059 Depolar (U) -- 0.4020 0.8571 0.7546 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.06 0.00 0.00 0.00 0.20 0.06 -0.13 0.00 2 1 0.26 -0.16 -0.02 -0.56 -0.24 -0.25 -0.01 0.00 -0.02 3 1 0.26 -0.16 0.02 0.56 0.24 -0.25 -0.01 0.00 0.02 4 8 -0.05 -0.08 0.00 0.00 0.00 -0.04 -0.15 0.02 0.00 5 6 -0.23 0.22 0.00 0.00 0.00 -0.01 0.08 -0.03 0.00 6 6 0.27 -0.02 0.00 0.00 0.00 0.00 0.02 0.07 0.00 7 1 -0.30 0.19 0.00 0.00 0.00 0.03 -0.17 -0.17 0.00 8 1 0.31 -0.36 0.00 0.00 0.00 -0.03 -0.05 0.83 0.00 9 6 -0.08 -0.18 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 10 1 -0.10 -0.17 0.00 0.00 0.00 0.23 0.39 -0.19 0.00 11 6 -0.16 0.19 0.00 0.00 0.00 -0.12 0.02 0.06 0.00 12 1 -0.19 0.16 0.00 0.00 0.00 0.10 0.00 0.04 0.00 16 17 18 A A A Frequencies -- 1203.0925 1262.7479 1281.4330 Red. masses -- 1.1007 1.0541 1.6370 Frc consts -- 0.9387 0.9903 1.5838 IR Inten -- 0.3177 0.0023 71.0584 Raman Activ -- 19.3828 8.9659 10.0175 Depolar (P) -- 0.6202 0.7500 0.4921 Depolar (U) -- 0.7656 0.8571 0.6596 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.00 0.00 0.03 0.04 -0.09 0.00 2 1 0.05 -0.10 0.00 -0.25 0.66 -0.03 -0.06 0.19 -0.02 3 1 0.05 -0.10 0.00 0.25 -0.66 -0.03 -0.07 0.19 0.02 4 8 -0.02 0.01 0.00 0.00 0.00 -0.04 -0.12 0.04 0.00 5 6 0.00 -0.04 0.00 0.00 0.00 -0.01 0.15 0.03 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 7 1 -0.10 -0.10 0.00 0.00 0.00 0.00 0.59 0.31 0.00 8 1 -0.01 0.08 0.00 0.00 0.00 0.00 0.03 -0.60 0.00 9 6 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 10 1 -0.59 0.23 0.00 0.00 0.00 -0.05 0.07 -0.07 0.00 11 6 0.04 0.01 0.00 0.00 0.00 0.04 -0.02 0.02 0.00 12 1 0.59 0.44 0.00 0.00 0.00 -0.06 0.15 0.16 0.00 19 20 21 A A A Frequencies -- 1386.9232 1441.3172 1472.5911 Red. masses -- 1.2163 1.5848 1.8003 Frc consts -- 1.3784 1.9397 2.3001 IR Inten -- 0.7125 4.7390 17.4421 Raman Activ -- 0.8678 9.3662 10.9283 Depolar (P) -- 0.4532 0.5132 0.2795 Depolar (U) -- 0.6238 0.6783 0.4369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.04 0.14 0.00 0.01 0.06 0.00 2 1 -0.04 0.28 0.02 0.12 -0.51 -0.05 -0.03 -0.34 -0.08 3 1 -0.04 0.28 -0.02 0.12 -0.51 0.05 -0.03 -0.34 0.08 4 8 0.05 -0.03 0.00 -0.06 0.00 0.00 -0.06 -0.01 0.00 5 6 0.04 0.03 0.00 0.00 -0.03 0.00 0.12 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.02 0.00 -0.07 0.16 0.00 7 1 -0.56 -0.33 0.00 0.17 0.06 0.00 -0.38 -0.32 0.00 8 1 0.03 -0.31 0.00 0.05 -0.05 0.00 -0.01 -0.48 0.00 9 6 -0.06 0.03 0.00 -0.04 0.07 0.00 0.07 -0.10 0.00 10 1 0.39 -0.16 0.00 0.47 -0.14 0.00 -0.26 0.03 0.00 11 6 -0.04 -0.05 0.00 -0.06 -0.12 0.00 0.03 0.05 0.00 12 1 0.29 0.21 0.00 0.29 0.16 0.00 -0.30 -0.22 0.00 22 23 24 A A A Frequencies -- 1551.7244 1671.5832 1735.1555 Red. masses -- 1.0987 5.6732 5.6099 Frc consts -- 1.5586 9.3397 9.9513 IR Inten -- 0.6834 58.3642 31.2211 Raman Activ -- 30.4602 77.9182 4.2154 Depolar (P) -- 0.5408 0.2184 0.3423 Depolar (U) -- 0.7020 0.3585 0.5100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 -0.04 0.05 0.00 0.04 0.04 0.00 2 1 0.56 0.04 0.43 0.00 -0.35 -0.04 0.13 0.06 0.07 3 1 0.55 0.04 -0.43 0.00 -0.35 0.04 0.13 0.06 -0.07 4 8 -0.02 0.01 0.00 -0.04 -0.04 0.00 -0.03 -0.03 0.00 5 6 0.02 0.00 0.00 0.21 0.33 0.00 0.14 0.20 0.00 6 6 0.00 0.02 0.00 -0.07 -0.37 0.00 -0.12 -0.20 0.00 7 1 -0.01 -0.02 0.00 -0.47 -0.01 0.00 -0.32 -0.02 0.00 8 1 0.01 -0.06 0.00 -0.16 0.16 0.00 -0.20 0.30 0.00 9 6 -0.01 -0.01 0.00 -0.23 0.05 0.00 0.39 0.02 0.00 10 1 0.01 -0.01 0.00 -0.03 -0.06 0.00 -0.26 0.35 0.00 11 6 0.01 0.00 0.00 0.25 0.05 0.00 -0.37 -0.11 0.00 12 1 -0.04 -0.04 0.00 -0.07 -0.24 0.00 0.08 0.32 0.00 25 26 27 A A A Frequencies -- 2997.7881 3011.3120 3182.3635 Red. masses -- 1.0564 1.1092 1.0850 Frc consts -- 5.5937 5.9260 6.4740 IR Inten -- 98.8903 55.9237 4.8830 Raman Activ -- 192.9640 137.8553 72.3455 Depolar (P) -- 0.1393 0.7500 0.7047 Depolar (U) -- 0.2445 0.8571 0.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 2 1 -0.39 -0.09 0.59 -0.41 -0.11 0.56 0.00 0.00 0.01 3 1 -0.38 -0.09 -0.58 0.41 0.11 0.57 -0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.24 -0.57 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 12 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.49 0.60 0.00 28 29 30 A A A Frequencies -- 3202.3974 3215.2492 3240.9192 Red. masses -- 1.0967 1.0889 1.0984 Frc consts -- 6.6267 6.6322 6.7978 IR Inten -- 23.3923 8.8926 14.3141 Raman Activ -- 130.3669 70.2931 160.7390 Depolar (P) -- 0.1943 0.6154 0.1505 Depolar (U) -- 0.3253 0.7619 0.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.02 0.04 0.00 6 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.08 -0.01 0.00 7 1 0.03 -0.05 0.00 -0.46 0.77 0.00 0.22 -0.37 0.00 8 1 -0.17 -0.02 0.00 0.41 0.04 0.00 0.88 0.09 0.00 9 6 -0.03 -0.06 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 10 1 0.30 0.69 0.00 0.05 0.12 0.00 0.05 0.13 0.00 11 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 0.48 0.00 -0.02 0.02 0.00 -0.02 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 82.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 329.74182 339.96881 658.50697 X 0.58118 0.81377 0.00000 Y 0.81377 -0.58118 -0.00001 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26267 0.25477 0.13153 Rotational constants (GHZ): 5.47319 5.30855 2.74066 1 imaginary frequencies ignored. Zero-point vibrational energy 258606.2 (Joules/Mol) 61.80838 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 475.69 752.55 762.07 904.31 1031.66 (Kelvin) 1097.21 1214.09 1331.31 1376.19 1411.67 1422.27 1462.09 1515.78 1614.93 1730.98 1816.81 1843.69 1995.47 2073.73 2118.73 2232.58 2405.03 2496.50 4313.14 4332.60 4578.71 4607.53 4626.02 4662.95 Zero-point correction= 0.098498 (Hartree/Particle) Thermal correction to Energy= 0.102859 Thermal correction to Enthalpy= 0.103804 Thermal correction to Gibbs Free Energy= 0.070872 Sum of electronic and zero-point Energies= -269.212945 Sum of electronic and thermal Energies= -269.208584 Sum of electronic and thermal Enthalpies= -269.207640 Sum of electronic and thermal Free Energies= -269.240571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.545 16.598 69.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.128 Rotational 0.889 2.981 25.804 Vibrational 62.768 10.636 4.377 Vibration 1 0.713 1.614 1.257 Vibration 2 0.878 1.199 0.603 Vibration 3 0.885 1.184 0.588 Q Log10(Q) Ln(Q) Total Bot 0.251781D-32 -32.598978 -75.061920 Total V=0 0.509126D+13 12.706825 29.258546 Vib (Bot) 0.886300D-45 -45.052419 -103.737029 Vib (Bot) 1 0.564920D+00 -0.248013 -0.571072 Vib (Bot) 2 0.307740D+00 -0.511817 -1.178502 Vib (Bot) 3 0.302039D+00 -0.519937 -1.197199 Vib (V=0) 0.179219D+01 0.253383 0.583437 Vib (V=0) 1 0.125441D+01 0.098439 0.226665 Vib (V=0) 2 0.108711D+01 0.036275 0.083527 Vib (V=0) 3 0.108415D+01 0.035088 0.080793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292084D+08 7.465508 17.189968 Rotational 0.972597D+05 4.987933 11.485140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045478 0.000081855 -0.000029199 2 1 -0.000023939 -0.000032291 0.000070772 3 1 0.000057011 -0.000031977 -0.000046202 4 8 0.000091976 -0.000148158 0.000059009 5 6 -0.000307431 0.000171273 -0.000212651 6 6 0.000156518 -0.000121587 0.000109723 7 1 0.000124682 0.000006855 0.000087349 8 1 -0.000024236 -0.000060104 -0.000016945 9 6 -0.000048753 0.000038041 -0.000033506 10 1 -0.000054121 0.000071983 -0.000038214 11 6 0.000028575 -0.000024484 0.000018775 12 1 0.000045196 0.000048593 0.000031088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307431 RMS 0.000095205 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000045( 1) 0.000082( 13) -0.000029( 25) 2 H -0.000024( 2) -0.000032( 14) 0.000071( 26) 3 H 0.000057( 3) -0.000032( 15) -0.000046( 27) 4 O 0.000092( 4) -0.000148( 16) 0.000059( 28) 5 C -0.000307( 5) 0.000171( 17) -0.000213( 29) 6 C 0.000157( 6) -0.000122( 18) 0.000110( 30) 7 H 0.000125( 7) 0.000007( 19) 0.000087( 31) 8 H -0.000024( 8) -0.000060( 20) -0.000017( 32) 9 C -0.000049( 9) 0.000038( 21) -0.000034( 33) 10 H -0.000054( 10) 0.000072( 22) -0.000038( 34) 11 C 0.000029( 11) -0.000024( 23) 0.000019( 35) 12 H 0.000045( 12) 0.000049( 24) 0.000031( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000307431 RMS 0.000095205 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 --- -0.00182 0.01143 0.01969 0.03382 0.04727 Eigenvalues --- 0.05066 0.05632 0.05886 0.06836 0.07310 Eigenvalues --- 0.08749 0.10811 0.12445 0.12595 0.17495 Eigenvalues --- 0.18424 0.19356 0.22183 0.23640 0.35533 Eigenvalues --- 0.46926 0.59138 0.65720 0.76549 0.82176 Eigenvalues --- 0.86745 0.94847 1.00931 1.36862 1.46539 Eigenvalue 1 out of range, new value = 0.001822 Eigenvector: 1 X1 -0.06697 Y1 0.00001 Z1 0.09622 X2 -0.48651 Y2 0.11281 Z2 0.12319 X3 0.05369 Y3 -0.11274 Z3 0.49890 X4 0.21074 Y4 -0.00003 Z4 -0.30317 X5 0.00832 Y5 0.00000 Z5 -0.01189 X6 -0.11108 Y6 -0.00004 Z6 0.15991 X7 0.02142 Y7 0.00000 Z7 -0.03075 X8 -0.22144 Y8 -0.00006 Z8 0.31870 X9 0.00970 Y9 0.00000 Z9 -0.01392 X10 0.08223 Y10 0.00006 Z10 -0.11832 X11 0.06973 Y11 0.00001 Z11 -0.10027 X12 0.17571 Y12 0.00006 Z12 -0.25274 Angle between quadratic step and forces= 59.00 degrees. Linear search not attempted -- first point. TrRot= -0.000032 -0.000004 -0.000086 0.000006 0.000021 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.16970 -0.00005 0.00000 -0.00023 -0.00023 2.16947 Y1 -0.39961 0.00008 0.00000 0.00013 0.00015 -0.39946 Z1 1.50848 -0.00003 0.00000 0.00004 -0.00009 1.50839 X2 2.23655 -0.00002 0.00000 -0.00097 -0.00092 2.23562 Y2 -0.49408 -0.00003 0.00000 -0.00026 -0.00023 -0.49432 Z2 3.58569 0.00007 0.00000 0.00030 0.00017 3.58586 X3 4.14043 0.00006 0.00000 0.00007 0.00006 4.14049 Y3 -0.49384 -0.00003 0.00000 -0.00058 -0.00053 -0.49437 Z3 0.84856 -0.00005 0.00000 0.00031 0.00014 0.84870 X4 1.25764 0.00009 0.00000 0.00012 0.00008 1.25772 Y4 2.10650 -0.00015 0.00000 -0.00044 -0.00043 2.10607 Z4 0.87418 0.00006 0.00000 -0.00057 -0.00068 0.87350 X5 -0.83277 -0.00031 0.00000 -0.00059 -0.00066 -0.83343 Y5 2.38513 0.00017 0.00000 0.00056 0.00055 2.38567 Z5 -0.57846 -0.00021 0.00000 -0.00041 -0.00048 -0.57895 X6 -2.21084 0.00016 0.00000 0.00003 -0.00004 -2.21088 Y6 0.48243 -0.00012 0.00000 -0.00015 -0.00018 0.48225 Z6 -1.53647 0.00011 0.00000 0.00033 0.00029 -1.53618 X7 -1.24775 0.00012 0.00000 0.00154 0.00143 -1.24632 Y7 4.37369 0.00001 0.00000 0.00107 0.00105 4.37474 Z7 -0.86667 0.00009 0.00000 0.00109 0.00103 -0.86564 X8 -3.85860 -0.00002 0.00000 -0.00050 -0.00059 -3.85919 Y8 0.88716 -0.00006 0.00000 -0.00206 -0.00212 0.88504 Z8 -2.68155 -0.00002 0.00000 0.00027 0.00026 -2.68128 X9 -1.42695 -0.00005 0.00000 0.00017 0.00014 -1.42681 Y9 -2.10458 0.00004 0.00000 0.00008 0.00006 -2.10452 Z9 -0.99235 -0.00003 0.00000 0.00007 0.00002 -0.99233 X10 -2.51853 -0.00005 0.00000 -0.00090 -0.00092 -2.51945 Y10 -3.66977 0.00007 0.00000 0.00134 0.00130 -3.66847 Z10 -1.75168 -0.00004 0.00000 -0.00090 -0.00093 -1.75260 X11 0.62173 0.00003 0.00000 0.00024 0.00025 0.62199 Y11 -2.53342 -0.00002 0.00000 -0.00010 -0.00009 -2.53351 Z11 0.43156 0.00002 0.00000 -0.00002 -0.00011 0.43145 X12 1.26155 0.00005 0.00000 0.00136 0.00140 1.26295 Y12 -4.43479 0.00005 0.00000 0.00047 0.00048 -4.43431 Z12 0.87565 0.00003 0.00000 0.00050 0.00038 0.87603 Item Value Threshold Converged? 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... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 28 minutes 19.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 19:48:12 2010.