Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1764. 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; ------------------- Gamma-Butyrolactone ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.34649 -0.00176 -0.73127 C -1.37299 -0.00053 0.82075 C 0.10954 -0.00194 1.22158 H -1.8228 0.88392 -1.16229 H -1.81857 -0.89047 -1.16076 H -1.89892 -0.87977 1.202 H -1.89655 0.88072 1.20062 H 0.40742 0.87501 1.80434 H 0.40688 -0.88203 1.7999 C 0.89173 0.00109 -0.08892 O 2.08595 0.00267 -0.23372 O 0.03052 0.00126 -1.14336 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 -1.346491 -0.001756 -0.731271 2 6 0 -1.372993 -0.000534 0.820747 3 6 0 0.109543 -0.001938 1.221577 4 1 0 -1.822798 0.883922 -1.162285 5 1 0 -1.818570 -0.890467 -1.160755 6 1 0 -1.898915 -0.879771 1.202002 7 1 0 -1.896546 0.880723 1.200616 8 1 0 0.407423 0.875011 1.804338 9 1 0 0.406880 -0.882034 1.799901 10 6 0 0.891731 0.001086 -0.088915 11 8 0 2.085953 0.002670 -0.233718 12 8 0 0.030520 0.001264 -1.143363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552245 0.000000 3 C 2.435909 1.535767 0.000000 4 H 1.094106 2.217432 3.193977 0.000000 5 H 1.094131 2.217402 3.191021 1.774395 0.000000 6 H 2.193998 1.093164 2.192004 2.950637 2.364147 7 H 2.193972 1.093170 2.191785 2.364054 2.952841 8 H 3.205347 2.214477 1.094249 3.711444 4.106548 9 H 3.202505 2.214438 1.094275 4.106655 3.703808 10 C 2.328576 2.440586 1.526177 3.049621 3.047858 11 O 3.468321 3.616105 2.454405 4.113049 4.111252 12 O 1.437355 2.414038 2.366262 2.052860 2.052955 6 7 8 9 10 6 H 0.000000 7 H 1.760495 0.000000 8 H 2.959943 2.381761 0.000000 9 H 2.382054 2.961795 1.757051 0.000000 10 C 3.198450 3.195487 2.140726 2.140703 0.000000 11 O 4.326566 4.323030 2.780668 2.781653 1.202970 12 O 3.162227 3.159314 3.097487 3.095911 1.361449 11 12 11 O 0.000000 12 O 2.247723 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270366 -0.856720 0.000943 2 6 0 -1.445207 0.685644 -0.001441 3 6 0 -0.007815 1.226455 0.001154 4 1 0 -1.702313 -1.331881 -0.884896 5 1 0 -1.700144 -1.328832 0.889494 6 1 0 -2.006126 1.015398 0.876989 7 1 0 -2.001757 1.013131 -0.883499 8 1 0 0.233888 1.834484 -0.875922 9 1 0 0.231898 1.831126 0.881125 10 6 0 0.896148 -0.003206 -0.000128 11 8 0 2.098746 -0.033108 -0.000410 12 8 0 0.139754 -1.135200 -0.000397 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2068467 3.5331315 2.4803079 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.400643282838 -1.618966373112 0.001781460936 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 -2.400643282838 -1.618966373112 0.001781460936 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 -2.400643282838 -1.618966373112 0.001781460936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.400643282838 -1.618966373112 0.001781460936 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.731046361972 1.295680051908 -0.002722979919 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.731046361972 1.295680051908 -0.002722979919 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.731046361972 1.295680051908 -0.002722979919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.731046361972 1.295680051908 -0.002722979919 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.014768720724 2.317664073783 0.002180400367 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 C3 Shell 10 SP 3 bf 32 - 35 -0.014768720724 2.317664073783 0.002180400367 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 C3 Shell 11 SP 1 bf 36 - 39 -0.014768720724 2.317664073783 0.002180400367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.014768720724 2.317664073783 0.002180400367 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.216905163001 -2.516889886708 -1.672211917202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.216905163001 -2.516889886708 -1.672211917202 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.212805807520 -2.511128148913 1.680900934860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.212805807520 -2.511128148913 1.680900934860 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.791028868526 1.918823371685 1.657269944421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.791028868526 1.918823371685 1.657269944421 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.782772732106 1.914540540421 -1.669571255528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.782772732106 1.914540540421 -1.669571255528 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.441983769065 3.466671735824 -1.655252968486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.441983769065 3.466671735824 -1.655252968486 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 0.438223482168 3.460327458632 1.665084285575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 0.438223482168 3.460327458632 1.665084285575 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 1.693473476718 -0.006058203892 -0.000241050778 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 C10 Shell 26 SP 3 bf 59 - 62 1.693473476718 -0.006058203892 -0.000241050778 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 C10 Shell 27 SP 1 bf 63 - 66 1.693473476718 -0.006058203892 -0.000241050778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 1.693473476718 -0.006058203892 -0.000241050778 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 29 S 6 bf 73 - 73 3.966055275786 -0.062564988883 -0.000775498577 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 O11 Shell 30 SP 3 bf 74 - 77 3.966055275786 -0.062564988883 -0.000775498577 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 O11 Shell 31 SP 1 bf 78 - 81 3.966055275786 -0.062564988883 -0.000775498577 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 32 D 1 bf 82 - 87 3.966055275786 -0.062564988883 -0.000775498577 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 33 S 6 bf 88 - 88 0.264096555816 -2.145217806501 -0.000750252332 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 O12 Shell 34 SP 3 bf 89 - 92 0.264096555816 -2.145217806501 -0.000750252332 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 O12 Shell 35 SP 1 bf 93 - 96 0.264096555816 -2.145217806501 -0.000750252332 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 36 D 1 bf 97 - 102 0.264096555816 -2.145217806501 -0.000750252332 0.8000000000D+00 0.1000000000D+01 There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -306.490799161 A.U. after 14 cycles Convg = 0.2723D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 43.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18923 -19.12850 -10.31193 -10.25584 -10.21147 Alpha occ. eigenvalues -- -10.21012 -1.09771 -1.01753 -0.80607 -0.73538 Alpha occ. eigenvalues -- -0.63245 -0.56102 -0.51584 -0.50365 -0.45171 Alpha occ. eigenvalues -- -0.44121 -0.42142 -0.40476 -0.37911 -0.35508 Alpha occ. eigenvalues -- -0.34713 -0.29189 -0.26506 Alpha virt. eigenvalues -- 0.01457 0.06817 0.09512 0.11241 0.12937 Alpha virt. eigenvalues -- 0.15837 0.17381 0.18221 0.19934 0.22849 Alpha virt. eigenvalues -- 0.29309 0.31939 0.38895 0.47701 0.51610 Alpha virt. eigenvalues -- 0.53969 0.56323 0.58381 0.60961 0.61206 Alpha virt. eigenvalues -- 0.62090 0.67889 0.69646 0.71214 0.76517 Alpha virt. eigenvalues -- 0.80704 0.83494 0.83708 0.83848 0.88372 Alpha virt. eigenvalues -- 0.91728 0.92533 0.93373 0.97811 1.01609 Alpha virt. eigenvalues -- 1.05734 1.07630 1.12178 1.21353 1.35764 Alpha virt. eigenvalues -- 1.40397 1.45821 1.47448 1.58207 1.64126 Alpha virt. eigenvalues -- 1.69527 1.74263 1.78878 1.79124 1.80753 Alpha virt. eigenvalues -- 1.82417 1.89468 1.90995 1.92664 1.96240 Alpha virt. eigenvalues -- 2.01990 2.03984 2.05230 2.15116 2.17456 Alpha virt. eigenvalues -- 2.25450 2.36169 2.39467 2.45019 2.50320 Alpha virt. eigenvalues -- 2.53556 2.62356 2.67956 2.68925 2.75337 Alpha virt. eigenvalues -- 2.88612 3.02246 3.16921 3.95440 4.11310 Alpha virt. eigenvalues -- 4.14086 4.29917 4.42668 4.62160 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18923 -19.12850 -10.31193 -10.25584 -10.21147 1 1 C 1S 0.00002 0.00004 -0.00022 0.99305 -0.00223 2 2S 0.00022 0.00018 -0.00058 0.04951 -0.00057 3 2PX 0.00038 0.00006 -0.00006 0.00087 0.00006 4 2PY -0.00012 -0.00001 -0.00002 -0.00007 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00201 -0.00061 0.00232 -0.01707 0.00653 7 3PX -0.00100 -0.00034 0.00074 -0.00034 0.00022 8 3PY 0.00016 -0.00027 0.00174 -0.00146 0.00248 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX 0.00037 0.00004 0.00003 -0.00869 -0.00014 11 4YY 0.00009 0.00004 -0.00003 -0.00903 -0.00045 12 4ZZ 0.00002 0.00008 -0.00023 -0.00877 -0.00014 13 4XY -0.00013 -0.00009 0.00020 -0.00001 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 -0.00001 0.00192 0.99013 17 2S 0.00004 0.00007 0.00000 -0.00031 0.05021 18 2PX -0.00003 0.00002 -0.00008 0.00003 0.00012 19 2PY -0.00001 -0.00001 0.00001 0.00010 -0.00010 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00023 0.00041 -0.00218 0.00607 -0.02041 22 3PX 0.00033 0.00003 -0.00042 0.00059 -0.00175 23 3PY -0.00021 0.00015 0.00088 -0.00220 0.00126 24 3PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 25 4XX -0.00003 -0.00004 0.00010 -0.00021 -0.00899 26 4YY -0.00005 0.00002 -0.00004 -0.00046 -0.00903 27 4ZZ -0.00001 0.00005 -0.00006 -0.00015 -0.00876 28 4XY 0.00001 0.00006 -0.00004 0.00006 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4XZ 0.00227 87 4YZ 0.00000 0.00001 88 12 O 1S 0.00000 0.00000 2.07599 89 2S 0.00000 0.00000 -0.04197 0.50775 90 2PX 0.00000 0.00000 0.00000 0.00000 0.56583 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.04168 0.46137 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.14570 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00015 0.00003 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00059 0.00103 0.00000 98 4YY 0.00000 0.00000 -0.00042 -0.00514 0.00000 99 4ZZ 0.00000 0.00000 -0.00041 -0.00524 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.69140 92 2PZ 0.00000 0.77498 93 3S 0.00000 0.00000 0.80407 94 3PX 0.00000 0.00000 0.00000 0.15151 95 3PY 0.21930 0.00000 0.00000 0.00000 0.28344 96 3PZ 0.00000 0.27470 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00193 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.01299 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00720 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.39079 97 4XX 0.00000 0.00140 98 4YY 0.00000 -0.00009 0.00242 99 4ZZ 0.00000 0.00006 -0.00007 0.00055 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00158 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 4XZ 0.00040 102 4YZ 0.00000 0.00180 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69554 3 2PX 0.55960 4 2PY 0.72295 5 2PZ 0.76238 6 3S 0.53274 7 3PX 0.14259 8 3PY 0.24867 9 3PZ 0.33376 10 4XX 0.00674 11 4YY -0.00085 12 4ZZ 0.00687 13 4XY 0.01145 14 4XZ 0.01472 15 4YZ 0.00918 16 2 C 1S 1.99211 17 2S 0.67835 18 2PX 0.70529 19 2PY 0.67676 20 2PZ 0.73261 21 3S 0.60634 22 3PX 0.28871 23 3PY 0.25942 24 3PZ 0.35646 25 4XX 0.00050 26 4YY -0.00340 27 4ZZ 0.00627 28 4XY 0.00598 29 4XZ 0.01049 30 4YZ 0.00549 31 3 C 1S 1.99213 32 2S 0.67886 33 2PX 0.68559 34 2PY 0.71368 35 2PZ 0.73176 36 3S 0.61957 37 3PX 0.24349 38 3PY 0.31269 39 3PZ 0.38128 40 4XX -0.00590 41 4YY -0.00051 42 4ZZ 0.00693 43 4XY 0.01028 44 4XZ 0.00518 45 4YZ 0.00929 46 4 H 1S 0.53531 47 2S 0.30344 48 5 H 1S 0.53532 49 2S 0.30350 50 6 H 1S 0.52909 51 2S 0.30669 52 7 H 1S 0.52910 53 2S 0.30663 54 8 H 1S 0.52222 55 2S 0.28828 56 9 H 1S 0.52221 57 2S 0.28830 58 10 C 1S 1.99217 59 2S 0.73106 60 2PX 0.75138 61 2PY 0.66657 62 2PZ 0.50507 63 3S 0.28444 64 3PX -0.00102 65 3PY 0.11720 66 3PZ 0.27774 67 4XX 0.01593 68 4YY -0.00197 69 4ZZ -0.02977 70 4XY 0.05553 71 4XZ 0.02344 72 4YZ 0.00963 73 11 O 1S 1.99245 74 2S 0.90501 75 2PX 0.92145 76 2PY 1.10768 77 2PZ 0.84999 78 3S 1.03223 79 3PX 0.43064 80 3PY 0.66157 81 3PZ 0.55374 82 4XX 0.00035 83 4YY -0.01442 84 4ZZ -0.00943 85 4XY 0.00726 86 4XZ 0.01091 87 4YZ 0.00008 88 12 O 1S 1.99233 89 2S 0.90384 90 2PX 0.84631 91 2PY 0.99585 92 2PZ 1.07245 93 3S 0.99258 94 3PX 0.40421 95 3PY 0.54168 96 3PZ 0.67638 97 4XX 0.01122 98 4YY -0.00240 99 4ZZ -0.01314 100 4XY 0.00901 101 4XZ 0.00366 102 4YZ 0.00497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848454 0.339652 -0.058326 0.378263 0.378161 -0.029291 2 C 0.339652 5.116318 0.318628 -0.034231 -0.034264 0.373482 3 C -0.058326 0.318628 5.324789 0.001655 0.001594 -0.025768 4 H 0.378263 -0.034231 0.001655 0.581076 -0.048076 0.003691 5 H 0.378161 -0.034264 0.001594 -0.048076 0.581306 -0.007692 6 H -0.029291 0.373482 -0.025768 0.003691 -0.007692 0.555270 7 H -0.029320 0.373589 -0.025860 -0.007729 0.003713 -0.033201 8 H 0.003493 -0.029132 0.365569 0.000206 -0.000193 0.003356 9 H 0.003480 -0.029158 0.365559 -0.000192 0.000215 -0.007892 10 C -0.033495 -0.050828 0.319740 0.001598 0.001604 0.002349 11 O 0.003450 0.003095 -0.082152 -0.000045 -0.000044 -0.000037 12 O 0.233849 -0.025774 -0.121108 -0.037461 -0.037506 0.001513 7 8 9 10 11 12 1 C -0.029320 0.003493 0.003480 -0.033495 0.003450 0.233849 2 C 0.373589 -0.029132 -0.029158 -0.050828 0.003095 -0.025774 3 C -0.025860 0.365569 0.365559 0.319740 -0.082152 -0.121108 4 H -0.007729 0.000206 -0.000192 0.001598 -0.000045 -0.037461 5 H 0.003713 -0.000193 0.000215 0.001604 -0.000044 -0.037506 6 H -0.033201 0.003356 -0.007892 0.002349 -0.000037 0.001513 7 H 0.555261 -0.007900 0.003377 0.002328 -0.000037 0.001506 8 H -0.007900 0.521427 -0.025566 -0.022935 0.000394 0.001778 9 H 0.003377 -0.025566 0.521482 -0.022939 0.000379 0.001760 10 C 0.002328 -0.022935 -0.022939 4.321960 0.611827 0.266196 11 O -0.000037 0.000394 0.000379 0.611827 7.981296 -0.068618 12 O 0.001506 0.001778 0.001760 0.266196 -0.068618 8.222800 Mulliken atomic charges: 1 1 C -0.038370 2 C -0.321377 3 C -0.384320 4 H 0.161244 5 H 0.161182 6 H 0.164221 7 H 0.164273 8 H 0.189502 9 H 0.189495 10 C 0.602595 11 O -0.449510 12 O -0.438935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.284056 2 C 0.007117 3 C -0.005323 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.602595 11 O -0.449510 12 O -0.438935 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508298 2 C 0.053507 3 C -0.049727 4 H -0.052183 5 H -0.052448 6 H -0.018700 7 H -0.018807 8 H 0.009957 9 H 0.009874 10 C 1.140672 11 O -0.748443 12 O -0.781999 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.403666 2 C 0.016000 3 C -0.029896 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.140672 11 O -0.748443 12 O -0.781999 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.4528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2535 Y= 1.5008 Z= 0.0025 Tot= 4.5105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0736 YY= -34.8241 ZZ= -33.0504 XY= 1.8294 XZ= 0.0014 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0909 YY= 1.1586 ZZ= 2.9323 XY= 1.8294 XZ= 0.0014 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9399 YYY= -0.3928 ZZZ= 0.0013 XYY= 0.2389 XXY= -2.8197 XXZ= 0.0042 XZZ= 1.3206 YZZ= -0.3879 YYZ= -0.0017 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.5547 YYYY= -208.3780 ZZZZ= -48.8150 XXXY= 1.0281 XXXZ= -0.0040 YYYX= 4.6833 YYYZ= -0.0010 ZZZX= 0.0035 ZZZY= 0.0023 XXYY= -94.5642 XXZZ= -65.9008 YYZZ= -39.0837 XXYZ= 0.0109 YYXZ= -0.0022 ZZXY= 0.7561 N-N= 2.390259332704D+02 E-N=-1.193799502068D+03 KE= 3.037407560244D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18923 29.02514 2 (A)--O -19.12850 29.02625 3 (A)--O -10.31193 15.88729 4 (A)--O -10.25584 15.88671 5 (A)--O -10.21147 15.88415 6 (A)--O -10.21012 15.88409 7 (A)--O -1.09771 2.46134 8 (A)--O -1.01753 2.74566 9 (A)--O -0.80607 1.50669 10 (A)--O -0.73538 1.67084 11 (A)--O -0.63245 1.50201 12 (A)--O -0.56102 1.84462 13 (A)--O -0.51584 1.03498 14 (A)--O -0.50365 1.47746 15 (A)--O -0.45171 2.03834 16 (A)--O -0.44121 1.08208 17 (A)--O -0.42142 1.45185 18 (A)--O -0.40476 1.87186 19 (A)--O -0.37911 1.43136 20 (A)--O -0.35508 2.15167 21 (A)--O -0.34713 1.36518 22 (A)--O -0.29189 2.27208 23 (A)--O -0.26506 2.36874 24 (A)--V 0.01457 2.01068 25 (A)--V 0.06817 0.95853 26 (A)--V 0.09512 0.96407 27 (A)--V 0.11241 1.71792 28 (A)--V 0.12937 1.17825 29 (A)--V 0.15837 1.47296 30 (A)--V 0.17381 1.11619 31 (A)--V 0.18221 1.62411 32 (A)--V 0.19934 2.15772 33 (A)--V 0.22849 1.08069 34 (A)--V 0.29309 2.17422 35 (A)--V 0.31939 1.60887 36 (A)--V 0.38895 2.73666 37 (A)--V 0.47701 1.76824 38 (A)--V 0.51610 2.41367 39 (A)--V 0.53969 1.93661 40 (A)--V 0.56323 1.74685 41 (A)--V 0.58381 2.43920 42 (A)--V 0.60961 1.91222 43 (A)--V 0.61206 2.17862 44 (A)--V 0.62090 2.43486 45 (A)--V 0.67889 3.02185 46 (A)--V 0.69646 1.86696 47 (A)--V 0.71214 2.55644 48 (A)--V 0.76517 2.40423 49 (A)--V 0.80704 2.61731 50 (A)--V 0.83494 2.59872 51 (A)--V 0.83708 2.66681 52 (A)--V 0.83848 2.65884 53 (A)--V 0.88372 2.61468 54 (A)--V 0.91728 2.61555 55 (A)--V 0.92533 2.59109 56 (A)--V 0.93373 2.64391 57 (A)--V 0.97811 2.55212 58 (A)--V 1.01609 3.02988 59 (A)--V 1.05734 3.19797 60 (A)--V 1.07630 2.92983 61 (A)--V 1.12178 2.71889 62 (A)--V 1.21353 2.50362 63 (A)--V 1.35764 2.58146 64 (A)--V 1.40397 2.62033 65 (A)--V 1.45821 2.57053 66 (A)--V 1.47448 3.07226 67 (A)--V 1.58207 2.82342 68 (A)--V 1.64126 3.00169 69 (A)--V 1.69527 2.85455 70 (A)--V 1.74263 3.17800 71 (A)--V 1.78878 3.16958 72 (A)--V 1.79124 2.85116 73 (A)--V 1.80753 3.04010 74 (A)--V 1.82417 3.05550 75 (A)--V 1.89468 3.55981 76 (A)--V 1.90995 3.18580 77 (A)--V 1.92664 3.26662 78 (A)--V 1.96240 3.49581 79 (A)--V 2.01990 3.36444 80 (A)--V 2.03984 3.65515 81 (A)--V 2.05230 3.33158 82 (A)--V 2.15116 3.77206 83 (A)--V 2.17456 3.45449 84 (A)--V 2.25450 3.58709 85 (A)--V 2.36169 3.90298 86 (A)--V 2.39467 4.01313 87 (A)--V 2.45019 3.73461 88 (A)--V 2.50320 3.90853 89 (A)--V 2.53556 4.20960 90 (A)--V 2.62356 4.31137 91 (A)--V 2.67956 4.46872 92 (A)--V 2.68925 3.96400 93 (A)--V 2.75337 4.74983 94 (A)--V 2.88612 4.64859 95 (A)--V 3.02246 5.22433 96 (A)--V 3.16921 4.82788 97 (A)--V 3.95440 10.50257 98 (A)--V 4.11310 10.27600 99 (A)--V 4.14086 10.73646 100 (A)--V 4.29917 10.68211 101 (A)--V 4.42668 10.51088 102 (A)--V 4.62160 10.83092 Total kinetic energy from orbitals= 3.037407560244D+02 Exact polarizability: 53.247 3.342 42.646 -0.004 0.001 34.851 Approx polarizability: 76.933 5.460 58.158 -0.012 0.006 49.979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002099 0.000000211 0.000052540 2 6 -0.000039683 -0.000012726 -0.000034580 3 6 0.000027859 0.000030632 -0.000005387 4 1 -0.000007014 -0.000000209 -0.000003806 5 1 0.000001147 -0.000012189 0.000002006 6 1 -0.000005854 0.000005963 -0.000013829 7 1 0.000010173 0.000009181 -0.000022714 8 1 0.000027710 0.000000265 -0.000001910 9 1 0.000029495 -0.000015161 -0.000020265 10 6 0.000031274 -0.000049410 -0.000000938 11 8 -0.000080569 0.000020353 0.000039916 12 8 0.000003362 0.000023091 0.000008967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080569 RMS 0.000025522 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000000( 13) 0.000053( 25) 2 C -0.000040( 2) -0.000013( 14) -0.000035( 26) 3 C 0.000028( 3) 0.000031( 15) -0.000005( 27) 4 H -0.000007( 4) 0.000000( 16) -0.000004( 28) 5 H 0.000001( 5) -0.000012( 17) 0.000002( 29) 6 H -0.000006( 6) 0.000006( 18) -0.000014( 30) 7 H 0.000010( 7) 0.000009( 19) -0.000023( 31) 8 H 0.000028( 8) 0.000000( 20) -0.000002( 32) 9 H 0.000029( 9) -0.000015( 21) -0.000020( 33) 10 C 0.000031( 10) -0.000049( 22) -0.000001( 34) 11 O -0.000081( 11) 0.000020( 23) 0.000040( 35) 12 O 0.000003( 12) 0.000023( 24) 0.000009( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000080569 RMS 0.000025522 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 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 239.0259332704 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -306.494056505 A.U. after 9 cycles Convg = 0.8402D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18930 -19.13070 -10.31346 -10.25261 -10.20969 Alpha occ. eigenvalues -- -10.20775 -1.09821 -1.01925 -0.80412 -0.73382 Alpha occ. eigenvalues -- -0.63057 -0.56001 -0.51387 -0.50239 -0.45261 Alpha occ. eigenvalues -- -0.43968 -0.42061 -0.40503 -0.37740 -0.35404 Alpha occ. eigenvalues -- -0.34587 -0.29224 -0.26721 Alpha virt. eigenvalues -- 0.01317 0.07128 0.09899 0.11568 0.13180 Alpha virt. eigenvalues -- 0.16186 0.17579 0.18491 0.19982 0.23244 Alpha virt. eigenvalues -- 0.29474 0.31802 0.38882 0.47830 0.51832 Alpha virt. eigenvalues -- 0.54242 0.56548 0.58493 0.60953 0.61306 Alpha virt. eigenvalues -- 0.62284 0.67805 0.69825 0.71337 0.76552 Alpha virt. eigenvalues -- 0.80930 0.83513 0.84038 0.84187 0.88358 Alpha virt. eigenvalues -- 0.91976 0.92582 0.93410 0.97953 1.01625 Alpha virt. eigenvalues -- 1.05430 1.07418 1.12127 1.21463 1.35823 Alpha virt. eigenvalues -- 1.40314 1.45840 1.47467 1.58276 1.64191 Alpha virt. eigenvalues -- 1.69575 1.74259 1.78908 1.78964 1.80665 Alpha virt. eigenvalues -- 1.82369 1.89522 1.91096 1.92754 1.96350 Alpha virt. eigenvalues -- 2.02219 2.04074 2.05316 2.15202 2.17585 Alpha virt. eigenvalues -- 2.25559 2.36289 2.39567 2.45023 2.50539 Alpha virt. eigenvalues -- 2.53703 2.62569 2.68037 2.68748 2.75301 Alpha virt. eigenvalues -- 2.88495 3.01989 3.16835 3.95349 4.11306 Alpha virt. eigenvalues -- 4.14154 4.30000 4.42816 4.62222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852198 0.340172 -0.058131 0.379295 0.379194 -0.029183 2 C 0.340172 5.111774 0.319351 -0.034048 -0.034084 0.374848 3 C -0.058131 0.319351 5.323258 0.001711 0.001651 -0.025980 4 H 0.379295 -0.034048 0.001711 0.573473 -0.046645 0.003593 5 H 0.379194 -0.034084 0.001651 -0.046645 0.573721 -0.007499 6 H -0.029183 0.374848 -0.025980 0.003593 -0.007499 0.547225 7 H -0.029215 0.374948 -0.026073 -0.007535 0.003615 -0.032005 8 H 0.003489 -0.028787 0.365055 0.000203 -0.000191 0.003325 9 H 0.003476 -0.028811 0.365046 -0.000190 0.000211 -0.007836 10 C -0.033679 -0.051115 0.321300 0.001526 0.001531 0.002337 11 O 0.003404 0.003105 -0.082598 -0.000046 -0.000045 -0.000038 12 O 0.230701 -0.025373 -0.120495 -0.037156 -0.037200 0.001515 7 8 9 10 11 12 1 C -0.029215 0.003489 0.003476 -0.033679 0.003404 0.230701 2 C 0.374948 -0.028787 -0.028811 -0.051115 0.003105 -0.025373 3 C -0.026073 0.365055 0.365046 0.321300 -0.082598 -0.120495 4 H -0.007535 0.000203 -0.000190 0.001526 -0.000046 -0.037156 5 H 0.003615 -0.000191 0.000211 0.001531 -0.000045 -0.037200 6 H -0.032005 0.003325 -0.007836 0.002337 -0.000038 0.001515 7 H 0.547264 -0.007844 0.003346 0.002317 -0.000037 0.001508 8 H -0.007844 0.524346 -0.025969 -0.023273 0.000450 0.001787 9 H 0.003346 -0.025969 0.524381 -0.023275 0.000435 0.001768 10 C 0.002317 -0.023273 -0.023275 4.321112 0.610188 0.269479 11 O -0.000037 0.000450 0.000435 0.610188 7.993357 -0.068890 12 O 0.001508 0.001787 0.001768 0.269479 -0.068890 8.222632 Mulliken atomic charges: 1 1 C -0.041720 2 C -0.321980 3 C -0.384095 4 H 0.165820 5 H 0.165741 6 H 0.169698 7 H 0.169713 8 H 0.187411 9 H 0.187420 10 C 0.601553 11 O -0.459286 12 O -0.440275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.289841 2 C 0.017431 3 C -0.009264 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.601553 11 O -0.459286 12 O -0.440275 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.505955 2 C 0.051778 3 C -0.048963 4 H -0.047266 5 H -0.047544 6 H -0.013408 7 H -0.013547 8 H 0.008068 9 H 0.007996 10 C 1.143198 11 O -0.762591 12 O -0.783676 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.411145 2 C 0.024823 3 C -0.032899 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.143198 11 O -0.762591 12 O -0.783676 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.3560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5089 Y= 1.4847 Z= 0.0025 Tot= 4.7470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0294 YY= -34.7805 ZZ= -33.0080 XY= 1.8115 XZ= 0.0014 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0901 YY= 1.1588 ZZ= 2.9313 XY= 1.8115 XZ= 0.0014 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4590 YYY= -0.5009 ZZZ= 0.0012 XYY= -0.1038 XXY= -2.7968 XXZ= 0.0045 XZZ= 1.1055 YZZ= -0.4217 YYZ= -0.0016 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.3050 YYYY= -208.2679 ZZZZ= -48.6712 XXXY= 0.9304 XXXZ= -0.0043 YYYX= 4.6307 YYYZ= -0.0003 ZZZX= 0.0036 ZZZY= 0.0019 XXYY= -94.1682 XXZZ= -65.6327 YYZZ= -39.0012 XXYZ= 0.0114 YYXZ= -0.0022 ZZXY= 0.7367 N-N= 2.390259332704D+02 E-N=-1.193833868029D+03 KE= 3.037420587079D+02 Exact polarizability: 53.112 3.381 42.643 -0.004 0.001 34.773 Approx polarizability: 76.614 5.572 58.230 -0.011 0.005 49.879 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001536474 0.000227277 0.000000958 2 6 -0.000129734 -0.000083651 0.000012227 3 6 0.000105674 -0.000318061 -0.000031351 4 1 0.000094810 0.000035433 0.000151554 5 1 0.000102617 0.000040708 -0.000139552 6 1 0.000036973 -0.000066905 -0.000183436 7 1 0.000052225 -0.000073193 0.000168161 8 1 0.000010898 0.000071881 -0.000066014 9 1 0.000014492 0.000053270 0.000081428 10 6 -0.003474308 -0.000853326 0.000050365 11 8 0.002479619 -0.000098579 -0.000021106 12 8 0.002243209 0.001065148 -0.000023233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474308 RMS 0.000879346 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 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 239.0259332704 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -306.487731968 A.U. after 9 cycles Convg = 0.8764D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18919 -19.12634 -10.31039 -10.25908 -10.21518 Alpha occ. eigenvalues -- -10.21058 -1.09726 -1.01581 -0.80809 -0.73695 Alpha occ. eigenvalues -- -0.63437 -0.56206 -0.51793 -0.50497 -0.45099 Alpha occ. eigenvalues -- -0.44278 -0.42227 -0.40433 -0.38089 -0.35600 Alpha occ. eigenvalues -- -0.34835 -0.29144 -0.26291 Alpha virt. eigenvalues -- 0.01594 0.06482 0.09116 0.10924 0.12667 Alpha virt. eigenvalues -- 0.15515 0.17172 0.17951 0.19883 0.22475 Alpha virt. eigenvalues -- 0.29140 0.32079 0.38909 0.47564 0.51379 Alpha virt. eigenvalues -- 0.53691 0.56087 0.58252 0.60973 0.61120 Alpha virt. eigenvalues -- 0.61911 0.67961 0.69465 0.71108 0.76479 Alpha virt. eigenvalues -- 0.80458 0.83224 0.83433 0.83676 0.88400 Alpha virt. eigenvalues -- 0.91441 0.92480 0.93408 0.97672 1.01594 Alpha virt. eigenvalues -- 1.06042 1.07818 1.12254 1.21244 1.35705 Alpha virt. eigenvalues -- 1.40477 1.45803 1.47427 1.58137 1.64059 Alpha virt. eigenvalues -- 1.69474 1.74259 1.78813 1.79283 1.80879 Alpha virt. eigenvalues -- 1.82467 1.89407 1.90893 1.92580 1.96129 Alpha virt. eigenvalues -- 2.01759 2.03893 2.05147 2.15034 2.17325 Alpha virt. eigenvalues -- 2.25342 2.36036 2.39376 2.45012 2.50104 Alpha virt. eigenvalues -- 2.53408 2.62142 2.67876 2.69103 2.75372 Alpha virt. eigenvalues -- 2.88725 3.02505 3.17008 3.95525 4.11298 Alpha virt. eigenvalues -- 4.14030 4.29837 4.42518 4.62102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845058 0.339051 -0.058519 0.377160 0.377057 -0.029399 2 C 0.339051 5.121344 0.317637 -0.034414 -0.034445 0.372021 3 C -0.058519 0.317637 5.326660 0.001598 0.001535 -0.025543 4 H 0.377160 -0.034414 0.001598 0.588799 -0.049538 0.003790 5 H 0.377057 -0.034445 0.001535 -0.049538 0.589008 -0.007887 6 H -0.029399 0.372021 -0.025543 0.003790 -0.007887 0.563449 7 H -0.029423 0.372136 -0.025633 -0.007925 0.003812 -0.034420 8 H 0.003498 -0.029477 0.366071 0.000210 -0.000195 0.003388 9 H 0.003486 -0.029504 0.366062 -0.000195 0.000219 -0.007951 10 C -0.033321 -0.050522 0.318097 0.001672 0.001680 0.002359 11 O 0.003496 0.003085 -0.081690 -0.000044 -0.000043 -0.000037 12 O 0.236897 -0.026168 -0.121739 -0.037766 -0.037811 0.001511 7 8 9 10 11 12 1 C -0.029423 0.003498 0.003486 -0.033321 0.003496 0.236897 2 C 0.372136 -0.029477 -0.029504 -0.050522 0.003085 -0.026168 3 C -0.025633 0.366071 0.366062 0.318097 -0.081690 -0.121739 4 H -0.007925 0.000210 -0.000195 0.001672 -0.000044 -0.037766 5 H 0.003812 -0.000195 0.000219 0.001680 -0.000043 -0.037811 6 H -0.034420 0.003388 -0.007951 0.002359 -0.000037 0.001511 7 H 0.563389 -0.007958 0.003409 0.002338 -0.000036 0.001503 8 H -0.007958 0.518534 -0.025172 -0.022603 0.000338 0.001770 9 H 0.003409 -0.025172 0.518607 -0.022610 0.000323 0.001752 10 C 0.002338 -0.022603 -0.022610 4.323108 0.613300 0.262915 11 O -0.000036 0.000338 0.000323 0.613300 7.969349 -0.068341 12 O 0.001503 0.001770 0.001752 0.262915 -0.068341 8.222993 Mulliken atomic charges: 1 1 C -0.035041 2 C -0.320746 3 C -0.384535 4 H 0.156652 5 H 0.156607 6 H 0.158717 7 H 0.158807 8 H 0.191596 9 H 0.191574 10 C 0.603587 11 O -0.439702 12 O -0.437516 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.278218 2 C -0.003221 3 C -0.001365 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.603587 11 O -0.439702 12 O -0.437516 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.510488 2 C 0.055255 3 C -0.050534 4 H -0.057091 5 H -0.057342 6 H -0.024005 7 H -0.024081 8 H 0.011862 9 H 0.011768 10 C 1.138127 11 O -0.734282 12 O -0.780163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.396055 2 C 0.007168 3 C -0.026904 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.138127 11 O -0.734282 12 O -0.780163 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.5514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9974 Y= 1.5168 Z= 0.0025 Tot= 4.2755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1192 YY= -34.8681 ZZ= -33.0935 XY= 1.8472 XZ= 0.0014 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0922 YY= 1.1588 ZZ= 2.9334 XY= 1.8472 XZ= 0.0014 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4156 YYY= -0.2850 ZZZ= 0.0014 XYY= 0.5833 XXY= -2.8428 XXZ= 0.0040 XZZ= 1.5370 YZZ= -0.3541 YYZ= -0.0018 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.8213 YYYY= -208.4916 ZZZZ= -48.9616 XXXY= 1.1265 XXXZ= -0.0037 YYYX= 4.7351 YYYZ= -0.0016 ZZZX= 0.0034 ZZZY= 0.0028 XXYY= -94.9644 XXZZ= -66.1729 YYZZ= -39.1677 XXYZ= 0.0104 YYXZ= -0.0022 ZZXY= 0.7754 N-N= 2.390259332704D+02 E-N=-1.193764894984D+03 KE= 3.037394689236D+02 Exact polarizability: 53.389 3.305 42.647 -0.004 0.001 34.925 Approx polarizability: 77.271 5.349 58.091 -0.012 0.006 50.082 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001529596 -0.000121935 -0.000001423 2 6 0.000056613 0.000005163 0.000013121 3 6 -0.000045557 0.000316788 -0.000029830 4 1 -0.000119273 -0.000047982 -0.000157320 5 1 -0.000111915 -0.000040085 0.000170113 6 1 -0.000059734 0.000041464 0.000178168 7 1 -0.000041232 0.000033090 -0.000193083 8 1 0.000047765 -0.000069018 0.000062175 9 1 0.000051168 -0.000086608 -0.000047641 10 6 0.003521471 0.000863284 0.000048504 11 8 -0.002595418 0.000158581 -0.000019826 12 8 -0.002233484 -0.001052742 -0.000022958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521471 RMS 0.000892147 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 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 239.0259332704 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -306.489759497 A.U. after 9 cycles Convg = 0.6283D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18823 -19.12859 -10.31224 -10.25434 -10.21338 Alpha occ. eigenvalues -- -10.21309 -1.09698 -1.01735 -0.80779 -0.73529 Alpha occ. eigenvalues -- -0.63352 -0.56152 -0.51626 -0.50343 -0.45232 Alpha occ. eigenvalues -- -0.44213 -0.42206 -0.40592 -0.38019 -0.35438 Alpha occ. eigenvalues -- -0.34865 -0.29081 -0.26533 Alpha virt. eigenvalues -- 0.01371 0.06636 0.09395 0.11248 0.12881 Alpha virt. eigenvalues -- 0.15652 0.17298 0.18129 0.19809 0.22631 Alpha virt. eigenvalues -- 0.29190 0.31899 0.38839 0.47633 0.51726 Alpha virt. eigenvalues -- 0.53936 0.56110 0.58193 0.60891 0.61185 Alpha virt. eigenvalues -- 0.62004 0.67838 0.69553 0.71067 0.76450 Alpha virt. eigenvalues -- 0.80694 0.83440 0.83479 0.83752 0.88379 Alpha virt. eigenvalues -- 0.91671 0.92480 0.93032 0.97920 1.01698 Alpha virt. eigenvalues -- 1.05744 1.07639 1.12210 1.21442 1.35712 Alpha virt. eigenvalues -- 1.40379 1.45877 1.47459 1.58216 1.64083 Alpha virt. eigenvalues -- 1.69493 1.74228 1.78860 1.79090 1.80715 Alpha virt. eigenvalues -- 1.82362 1.89394 1.90969 1.92629 1.96118 Alpha virt. eigenvalues -- 2.01881 2.03996 2.05078 2.15119 2.17454 Alpha virt. eigenvalues -- 2.25429 2.36088 2.39371 2.45045 2.50254 Alpha virt. eigenvalues -- 2.53445 2.62254 2.68045 2.68887 2.75332 Alpha virt. eigenvalues -- 2.88650 3.02235 3.16945 3.95534 4.11180 Alpha virt. eigenvalues -- 4.14097 4.29886 4.42644 4.62021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845761 0.339199 -0.058966 0.379393 0.379287 -0.028939 2 C 0.339199 5.118927 0.318888 -0.034573 -0.034607 0.372600 3 C -0.058966 0.318888 5.331602 0.001668 0.001607 -0.025981 4 H 0.379393 -0.034573 0.001668 0.573806 -0.046790 0.003670 5 H 0.379287 -0.034607 0.001607 -0.046790 0.574064 -0.007646 6 H -0.028939 0.372600 -0.025981 0.003670 -0.007646 0.559827 7 H -0.028967 0.372712 -0.026072 -0.007683 0.003692 -0.033893 8 H 0.003490 -0.029015 0.364124 0.000213 -0.000195 0.003449 9 H 0.003477 -0.029036 0.364118 -0.000195 0.000221 -0.008092 10 C -0.032101 -0.051869 0.316641 0.001536 0.001542 0.002392 11 O 0.003474 0.003048 -0.082327 -0.000045 -0.000045 -0.000036 12 O 0.233440 -0.025342 -0.121242 -0.037104 -0.037149 0.001504 7 8 9 10 11 12 1 C -0.028967 0.003490 0.003477 -0.032101 0.003474 0.233440 2 C 0.372712 -0.029015 -0.029036 -0.051869 0.003048 -0.025342 3 C -0.026072 0.364124 0.364118 0.316641 -0.082327 -0.121242 4 H -0.007683 0.000213 -0.000195 0.001536 -0.000045 -0.037104 5 H 0.003692 -0.000195 0.000221 0.001542 -0.000045 -0.037149 6 H -0.033893 0.003449 -0.008092 0.002392 -0.000036 0.001504 7 H 0.559794 -0.008100 0.003470 0.002371 -0.000036 0.001496 8 H -0.008100 0.529599 -0.026801 -0.022710 0.000482 0.001767 9 H 0.003470 -0.026801 0.529619 -0.022714 0.000466 0.001748 10 C 0.002371 -0.022710 -0.022714 4.318972 0.611735 0.269137 11 O -0.000036 0.000482 0.000466 0.611735 7.981493 -0.068921 12 O 0.001496 0.001767 0.001748 0.269137 -0.068921 8.214803 Mulliken atomic charges: 1 1 C -0.038548 2 C -0.320932 3 C -0.384061 4 H 0.166104 5 H 0.166019 6 H 0.161145 7 H 0.161216 8 H 0.183698 9 H 0.183718 10 C 0.605066 11 O -0.449287 12 O -0.434137 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.293575 2 C 0.001429 3 C -0.016646 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.605066 11 O -0.449287 12 O -0.434137 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.506147 2 C 0.053851 3 C -0.046643 4 H -0.047001 5 H -0.047284 6 H -0.021549 7 H -0.021641 8 H 0.004283 9 H 0.004220 10 C 1.139368 11 O -0.748207 12 O -0.775543 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.411861 2 C 0.010660 3 C -0.038140 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.139368 11 O -0.748207 12 O -0.775543 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.5112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2695 Y= 1.2959 Z= 0.0025 Tot= 4.4619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0580 YY= -34.9003 ZZ= -33.0684 XY= 1.9288 XZ= 0.0014 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0491 YY= 1.1086 ZZ= 2.9405 XY= 1.9288 XZ= 0.0014 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9591 YYY= -1.2514 ZZZ= 0.0014 XYY= 0.1589 XXY= -3.2252 XXZ= 0.0041 XZZ= 1.2899 YZZ= -0.5906 YYZ= -0.0017 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.4992 YYYY= -209.0204 ZZZZ= -48.8749 XXXY= 1.5213 XXXZ= -0.0032 YYYX= 5.0736 YYYZ= -0.0004 ZZZX= 0.0030 ZZZY= 0.0019 XXYY= -94.5346 XXZZ= -65.8889 YYZZ= -39.2122 XXYZ= 0.0111 YYXZ= -0.0018 ZZXY= 0.8982 N-N= 2.390259332704D+02 E-N=-1.193777324787D+03 KE= 3.037395231688D+02 Exact polarizability: 53.286 3.341 42.689 -0.004 0.001 34.877 Approx polarizability: 77.034 5.516 58.275 -0.012 0.005 50.019 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230697 -0.000609075 0.000000521 2 6 0.000104420 0.000015894 0.000012573 3 6 -0.000308126 0.000411743 -0.000030173 4 1 0.000083946 0.000032268 0.000162686 5 1 0.000090991 0.000038220 -0.000150406 6 1 -0.000057995 -0.000048196 0.000093595 7 1 -0.000040001 -0.000055361 -0.000108748 8 1 0.000067283 -0.000049721 -0.000148036 9 1 0.000069768 -0.000068917 0.000162809 10 6 -0.000152029 -0.002476457 0.000048397 11 8 -0.000006925 0.001058995 -0.000020400 12 8 0.000379364 0.001750607 -0.000022817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476457 RMS 0.000561572 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 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 239.0259332704 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -306.491991110 A.U. after 9 cycles Convg = 0.6279D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19025 -19.12842 -10.31162 -10.25736 -10.20961 Alpha occ. eigenvalues -- -10.20714 -1.09845 -1.01772 -0.80441 -0.73552 Alpha occ. eigenvalues -- -0.63137 -0.56060 -0.51557 -0.50388 -0.45113 Alpha occ. eigenvalues -- -0.44024 -0.42083 -0.40360 -0.37797 -0.35577 Alpha occ. eigenvalues -- -0.34554 -0.29297 -0.26480 Alpha virt. eigenvalues -- 0.01538 0.06962 0.09609 0.11209 0.13000 Alpha virt. eigenvalues -- 0.16048 0.17457 0.18323 0.20063 0.23097 Alpha virt. eigenvalues -- 0.29428 0.31978 0.38951 0.47766 0.51486 Alpha virt. eigenvalues -- 0.53986 0.56531 0.58574 0.61029 0.61181 Alpha virt. eigenvalues -- 0.62238 0.67941 0.69739 0.71363 0.76584 Alpha virt. eigenvalues -- 0.80661 0.83519 0.83923 0.84022 0.88352 Alpha virt. eigenvalues -- 0.91787 0.92592 0.93727 0.97707 1.01520 Alpha virt. eigenvalues -- 1.05724 1.07621 1.12147 1.21263 1.35817 Alpha virt. eigenvalues -- 1.40415 1.45764 1.47435 1.58196 1.64169 Alpha virt. eigenvalues -- 1.69559 1.74298 1.78895 1.79158 1.80787 Alpha virt. eigenvalues -- 1.82475 1.89541 1.91020 1.92699 1.96361 Alpha virt. eigenvalues -- 2.02096 2.03972 2.05382 2.15113 2.17458 Alpha virt. eigenvalues -- 2.25470 2.36248 2.39562 2.44992 2.50386 Alpha virt. eigenvalues -- 2.53666 2.62455 2.67868 2.68963 2.75340 Alpha virt. eigenvalues -- 2.88574 3.02256 3.16898 3.95344 4.11432 Alpha virt. eigenvalues -- 4.14079 4.29947 4.42694 4.62300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851593 0.339777 -0.057662 0.377065 0.376968 -0.029637 2 C 0.339777 5.114133 0.318254 -0.033876 -0.033909 0.374330 3 C -0.057662 0.318254 5.318501 0.001641 0.001581 -0.025556 4 H 0.377065 -0.033876 0.001641 0.588442 -0.049385 0.003713 5 H 0.376968 -0.033909 0.001581 -0.049385 0.588642 -0.007739 6 H -0.029637 0.374330 -0.025556 0.003713 -0.007739 0.550750 7 H -0.029665 0.374433 -0.025649 -0.007776 0.003735 -0.032520 8 H 0.003496 -0.029240 0.366907 0.000200 -0.000190 0.003265 9 H 0.003484 -0.029268 0.366895 -0.000190 0.000209 -0.007697 10 C -0.034886 -0.049767 0.322593 0.001662 0.001668 0.002306 11 O 0.003427 0.003144 -0.081998 -0.000044 -0.000043 -0.000038 12 O 0.234230 -0.026206 -0.120953 -0.037822 -0.037865 0.001522 7 8 9 10 11 12 1 C -0.029665 0.003496 0.003484 -0.034886 0.003427 0.234230 2 C 0.374433 -0.029240 -0.029268 -0.049767 0.003144 -0.026206 3 C -0.025649 0.366907 0.366895 0.322593 -0.081998 -0.120953 4 H -0.007776 0.000200 -0.000190 0.001662 -0.000044 -0.037822 5 H 0.003735 -0.000190 0.000209 0.001668 -0.000043 -0.037865 6 H -0.032520 0.003265 -0.007697 0.002306 -0.000038 0.001522 7 H 0.550763 -0.007704 0.003286 0.002286 -0.000037 0.001515 8 H -0.007704 0.513395 -0.024359 -0.023150 0.000310 0.001789 9 H 0.003286 -0.024359 0.513482 -0.023155 0.000296 0.001771 10 C 0.002286 -0.023150 -0.023155 4.325295 0.611878 0.263162 11 O -0.000037 0.000310 0.000296 0.611878 7.981148 -0.068317 12 O 0.001515 0.001789 0.001771 0.263162 -0.068317 8.230867 Mulliken atomic charges: 1 1 C -0.038190 2 C -0.321805 3 C -0.384553 4 H 0.156370 5 H 0.156332 6 H 0.167299 7 H 0.167333 8 H 0.195278 9 H 0.195245 10 C 0.600108 11 O -0.449724 12 O -0.443694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274512 2 C 0.012828 3 C 0.005970 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.600108 11 O -0.449724 12 O -0.443694 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.510366 2 C 0.053130 3 C -0.052842 4 H -0.057347 5 H -0.057593 6 H -0.015828 7 H -0.015950 8 H 0.015621 9 H 0.015519 10 C 1.142023 11 O -0.748696 12 O -0.788404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395427 2 C 0.021352 3 C -0.021702 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.142023 11 O -0.748696 12 O -0.788404 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.3961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2374 Y= 1.7056 Z= 0.0025 Tot= 4.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0895 YY= -34.7493 ZZ= -33.0331 XY= 1.7295 XZ= 0.0013 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1322 YY= 1.2080 ZZ= 2.9242 XY= 1.7295 XZ= 0.0013 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9196 YYY= 0.4638 ZZZ= 0.0012 XYY= 0.3199 XXY= -2.4139 XXZ= 0.0044 XZZ= 1.3515 YZZ= -0.1855 YYZ= -0.0017 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.6137 YYYY= -207.7486 ZZZZ= -48.7578 XXXY= 0.5334 XXXZ= -0.0047 YYYX= 4.2908 YYYZ= -0.0015 ZZZX= 0.0040 ZZZY= 0.0028 XXYY= -94.5971 XXZZ= -65.9144 YYZZ= -38.9582 XXYZ= 0.0108 YYXZ= -0.0026 ZZXY= 0.6131 N-N= 2.390259332704D+02 E-N=-1.193821423233D+03 KE= 3.037419928394D+02 Exact polarizability: 53.210 3.344 42.603 -0.004 0.001 34.821 Approx polarizability: 76.839 5.404 58.052 -0.011 0.006 49.941 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229340 0.000707792 -0.000000971 2 6 -0.000179701 -0.000082983 0.000012808 3 6 0.000358361 -0.000423793 -0.000030973 4 1 -0.000100431 -0.000052745 -0.000168942 5 1 -0.000092323 -0.000045473 0.000181433 6 1 0.000047425 0.000024484 -0.000102365 7 1 0.000063077 0.000016980 0.000087294 8 1 -0.000008047 0.000067058 0.000140088 9 1 -0.000003526 0.000049981 -0.000124940 10 6 0.000219164 0.002486711 0.000050467 11 8 -0.000156070 -0.000996367 -0.000020522 12 8 -0.000377270 -0.001751645 -0.000023378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486711 RMS 0.000565619 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 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 239.0259332704 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -306.490859513 A.U. after 8 cycles Convg = 0.6544D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18924 -19.12851 -10.31193 -10.25585 -10.21147 Alpha occ. eigenvalues -- -10.21013 -1.09771 -1.01754 -0.80608 -0.73540 Alpha occ. eigenvalues -- -0.63246 -0.56103 -0.51587 -0.50364 -0.45172 Alpha occ. eigenvalues -- -0.44122 -0.42143 -0.40477 -0.37912 -0.35509 Alpha occ. eigenvalues -- -0.34713 -0.29190 -0.26507 Alpha virt. eigenvalues -- 0.01455 0.06800 0.09523 0.11242 0.12925 Alpha virt. eigenvalues -- 0.15829 0.17393 0.18217 0.19934 0.22861 Alpha virt. eigenvalues -- 0.29309 0.31938 0.38894 0.47700 0.51610 Alpha virt. eigenvalues -- 0.53969 0.56322 0.58381 0.60948 0.61217 Alpha virt. eigenvalues -- 0.62090 0.67889 0.69645 0.71213 0.76517 Alpha virt. eigenvalues -- 0.80700 0.83488 0.83714 0.83844 0.88374 Alpha virt. eigenvalues -- 0.91730 0.92522 0.93386 0.97811 1.01609 Alpha virt. eigenvalues -- 1.05733 1.07630 1.12178 1.21352 1.35764 Alpha virt. eigenvalues -- 1.40397 1.45820 1.47448 1.58207 1.64124 Alpha virt. eigenvalues -- 1.69527 1.74263 1.78878 1.79124 1.80753 Alpha virt. eigenvalues -- 1.82416 1.89467 1.90995 1.92664 1.96239 Alpha virt. eigenvalues -- 2.01990 2.03983 2.05230 2.15115 2.17455 Alpha virt. eigenvalues -- 2.25449 2.36168 2.39466 2.45018 2.50319 Alpha virt. eigenvalues -- 2.53555 2.62355 2.67956 2.68924 2.75336 Alpha virt. eigenvalues -- 2.88612 3.02245 3.16921 3.95439 4.11309 Alpha virt. eigenvalues -- 4.14086 4.29916 4.42668 4.62160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848545 0.339662 -0.058329 0.379964 0.376329 -0.029866 2 C 0.339662 5.116387 0.318640 -0.033583 -0.034921 0.372092 3 C -0.058329 0.318640 5.324866 0.001540 0.001712 -0.026362 4 H 0.379964 -0.033583 0.001540 0.571087 -0.048075 0.003689 5 H 0.376329 -0.034921 0.001712 -0.048075 0.591499 -0.007882 6 H -0.029866 0.372092 -0.026362 0.003689 -0.007882 0.565128 7 H -0.028750 0.374870 -0.025272 -0.007541 0.003715 -0.033194 8 H 0.003395 -0.028442 0.366540 0.000203 -0.000193 0.003354 9 H 0.003581 -0.029858 0.364476 -0.000192 0.000219 -0.008104 10 C -0.033494 -0.050824 0.319732 0.001701 0.001498 0.002428 11 O 0.003450 0.003095 -0.082150 -0.000043 -0.000045 -0.000038 12 O 0.233853 -0.025772 -0.121109 -0.036985 -0.037987 0.001549 7 8 9 10 11 12 1 C -0.028750 0.003395 0.003581 -0.033494 0.003450 0.233853 2 C 0.374870 -0.028442 -0.029858 -0.050824 0.003095 -0.025772 3 C -0.025272 0.366540 0.364476 0.319732 -0.082150 -0.121109 4 H -0.007541 0.000203 -0.000192 0.001701 -0.000043 -0.036985 5 H 0.003715 -0.000193 0.000219 0.001498 -0.000045 -0.037987 6 H -0.033194 0.003354 -0.008104 0.002428 -0.000038 0.001549 7 H 0.545513 -0.007692 0.003379 0.002249 -0.000036 0.001470 8 H -0.007692 0.512211 -0.025565 -0.022449 0.000385 0.001727 9 H 0.003379 -0.025565 0.530885 -0.023431 0.000388 0.001811 10 C 0.002249 -0.022449 -0.023431 4.322037 0.611786 0.266177 11 O -0.000036 0.000385 0.000388 0.611786 7.981318 -0.068613 12 O 0.001470 0.001727 0.001811 0.266177 -0.068613 8.222800 Mulliken atomic charges: 1 1 C -0.038339 2 C -0.321345 3 C -0.384285 4 H 0.168235 5 H 0.154134 6 H 0.157205 7 H 0.171290 8 H 0.196526 9 H 0.182410 10 C 0.602590 11 O -0.449497 12 O -0.438923 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.284029 2 C 0.007149 3 C -0.005349 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.602590 11 O -0.449497 12 O -0.438923 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508295 2 C 0.053509 3 C -0.049709 4 H -0.046428 5 H -0.058233 6 H -0.023854 7 H -0.013632 8 H 0.015095 9 H 0.004692 10 C 1.140704 11 O -0.748437 12 O -0.782002 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.403634 2 C 0.016023 3 C -0.029923 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.140704 11 O -0.748437 12 O -0.782002 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.4540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2533 Y= 1.5008 Z= -0.1649 Tot= 4.5133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0739 YY= -34.8246 ZZ= -33.0513 XY= 1.8293 XZ= 0.1157 YZ= -0.0543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0906 YY= 1.1586 ZZ= 2.9320 XY= 1.8293 XZ= 0.1157 YZ= -0.0543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9376 YYY= -0.3935 ZZZ= -0.3316 XYY= 0.2396 XXY= -2.8199 XXZ= -0.4234 XZZ= 1.3212 YZZ= -0.3880 YYZ= -0.3420 XYZ= -0.0340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.5592 YYYY= -208.3811 ZZZZ= -48.8188 XXXY= 1.0289 XXXZ= 0.5851 YYYX= 4.6832 YYYZ= -0.2568 ZZZX= 0.3101 ZZZY= -0.1258 XXYY= -94.5660 XXZZ= -65.9027 YYZZ= -39.0867 XXYZ= -0.0187 YYXZ= 0.2354 ZZXY= 0.7547 N-N= 2.390259332704D+02 E-N=-1.193799240260D+03 KE= 3.037407287596D+02 Exact polarizability: 53.248 3.343 42.644 -0.080 0.029 34.849 Approx polarizability: 76.935 5.460 58.158 -0.107 0.048 49.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003413 0.000055873 -0.000690141 2 6 -0.000031726 -0.000040571 -0.000246828 3 6 0.000025500 -0.000005989 -0.000242056 4 1 0.000065838 0.000090947 0.000138455 5 1 -0.000076240 -0.000098663 0.000168363 6 1 -0.000117085 0.000049487 0.000095288 7 1 0.000119267 -0.000082374 0.000079544 8 1 -0.000017878 -0.000089210 0.000012780 9 1 0.000079530 0.000078255 0.000044438 10 6 0.000033706 0.000001856 -0.000437971 11 8 -0.000084380 0.000031668 0.000657475 12 8 0.000000055 0.000008722 0.000420651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690141 RMS 0.000208418 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.0259332704 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 239.0259332704 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -306.490863254 A.U. after 8 cycles Convg = 0.5047D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18924 -19.12851 -10.31193 -10.25585 -10.21148 Alpha occ. eigenvalues -- -10.21013 -1.09771 -1.01754 -0.80608 -0.73539 Alpha occ. eigenvalues -- -0.63246 -0.56103 -0.51586 -0.50364 -0.45172 Alpha occ. eigenvalues -- -0.44121 -0.42143 -0.40477 -0.37912 -0.35509 Alpha occ. eigenvalues -- -0.34713 -0.29189 -0.26507 Alpha virt. eigenvalues -- 0.01456 0.06799 0.09523 0.11243 0.12926 Alpha virt. eigenvalues -- 0.15829 0.17394 0.18218 0.19934 0.22860 Alpha virt. eigenvalues -- 0.29309 0.31938 0.38894 0.47700 0.51610 Alpha virt. eigenvalues -- 0.53968 0.56322 0.58381 0.60960 0.61207 Alpha virt. eigenvalues -- 0.62090 0.67888 0.69646 0.71213 0.76517 Alpha virt. eigenvalues -- 0.80703 0.83461 0.83736 0.83845 0.88374 Alpha virt. eigenvalues -- 0.91729 0.92524 0.93384 0.97811 1.01609 Alpha virt. eigenvalues -- 1.05734 1.07630 1.12178 1.21353 1.35764 Alpha virt. eigenvalues -- 1.40397 1.45820 1.47447 1.58207 1.64126 Alpha virt. eigenvalues -- 1.69525 1.74263 1.78878 1.79124 1.80752 Alpha virt. eigenvalues -- 1.82417 1.89468 1.90994 1.92664 1.96239 Alpha virt. eigenvalues -- 2.01990 2.03984 2.05230 2.15115 2.17456 Alpha virt. eigenvalues -- 2.25450 2.36168 2.39466 2.45019 2.50319 Alpha virt. eigenvalues -- 2.53555 2.62355 2.67956 2.68925 2.75336 Alpha virt. eigenvalues -- 2.88612 3.02245 3.16921 3.95439 4.11309 Alpha virt. eigenvalues -- 4.14086 4.29917 4.42667 4.62160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848537 0.339658 -0.058324 0.376439 0.379869 -0.028722 2 C 0.339658 5.116408 0.318632 -0.034886 -0.033616 0.374759 3 C -0.058324 0.318632 5.324855 0.001773 0.001479 -0.025182 4 H 0.376439 -0.034886 0.001773 0.591229 -0.048069 0.003693 5 H 0.379869 -0.033616 0.001479 -0.048069 0.571278 -0.007505 6 H -0.028722 0.374759 -0.025182 0.003693 -0.007505 0.545568 7 H -0.029895 0.372194 -0.026456 -0.007920 0.003711 -0.033201 8 H 0.003593 -0.029832 0.364490 0.000210 -0.000192 0.003358 9 H 0.003382 -0.028467 0.366534 -0.000193 0.000212 -0.007685 10 C -0.033493 -0.050825 0.319735 0.001492 0.001708 0.002270 11 O 0.003450 0.003096 -0.082150 -0.000046 -0.000043 -0.000036 12 O 0.233852 -0.025776 -0.121105 -0.037941 -0.037028 0.001478 7 8 9 10 11 12 1 C -0.029895 0.003593 0.003382 -0.033493 0.003450 0.233852 2 C 0.372194 -0.029832 -0.028467 -0.050825 0.003096 -0.025776 3 C -0.026456 0.364490 0.366534 0.319735 -0.082150 -0.121105 4 H -0.007920 0.000210 -0.000193 0.001492 -0.000046 -0.037941 5 H 0.003711 -0.000192 0.000212 0.001708 -0.000043 -0.037028 6 H -0.033201 0.003358 -0.007685 0.002270 -0.000036 0.001478 7 H 0.565167 -0.008112 0.003375 0.002408 -0.000038 0.001542 8 H -0.008112 0.530796 -0.025560 -0.023425 0.000403 0.001830 9 H 0.003375 -0.025560 0.512232 -0.022453 0.000370 0.001709 10 C 0.002408 -0.023425 -0.022453 4.322051 0.611784 0.266173 11 O -0.000038 0.000403 0.000370 0.611784 7.981327 -0.068615 12 O 0.001542 0.001830 0.001709 0.266173 -0.068615 8.222816 Mulliken atomic charges: 1 1 C -0.038346 2 C -0.321344 3 C -0.384281 4 H 0.154220 5 H 0.168197 6 H 0.171205 7 H 0.157224 8 H 0.182442 9 H 0.196544 10 C 0.602575 11 O -0.449502 12 O -0.438933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.284070 2 C 0.007085 3 C -0.005295 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.602575 11 O -0.449502 12 O -0.438933 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508280 2 C 0.053524 3 C -0.049725 4 H -0.057943 5 H -0.046668 6 H -0.013556 7 H -0.023994 8 H 0.004800 9 H 0.015037 10 C 1.140704 11 O -0.748447 12 O -0.782013 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.403668 2 C 0.015975 3 C -0.029888 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 1.140704 11 O -0.748447 12 O -0.782013 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.4539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2533 Y= 1.5008 Z= 0.1699 Tot= 4.5135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0740 YY= -34.8247 ZZ= -33.0509 XY= 1.8292 XZ= -0.1129 YZ= 0.0533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0908 YY= 1.1585 ZZ= 2.9323 XY= 1.8292 XZ= -0.1129 YZ= 0.0533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9382 YYY= -0.3934 ZZZ= 0.3343 XYY= 0.2394 XXY= -2.8195 XXZ= 0.4319 XZZ= 1.3216 YZZ= -0.3884 YYZ= 0.3386 XYZ= 0.0255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.5585 YYYY= -208.3833 ZZZZ= -48.8172 XXXY= 1.0270 XXXZ= -0.5931 YYYX= 4.6817 YYYZ= 0.2549 ZZZX= -0.3032 ZZZY= 0.1305 XXYY= -94.5663 XXZZ= -65.9038 YYZZ= -39.0850 XXYZ= 0.0406 YYXZ= -0.2398 ZZXY= 0.7569 N-N= 2.390259332704D+02 E-N=-1.193799309553D+03 KE= 3.037407345679D+02 Exact polarizability: 53.248 3.343 42.645 0.071 -0.027 34.849 Approx polarizability: 76.934 5.460 58.159 0.084 -0.036 49.980 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001424 0.000056353 0.000689556 2 6 -0.000032634 -0.000040117 0.000272388 3 6 0.000026440 -0.000007749 0.000180748 4 1 -0.000083840 -0.000105376 -0.000153968 5 1 0.000073343 0.000097384 -0.000127939 6 1 0.000102639 -0.000075029 -0.000092687 7 1 -0.000100112 0.000042215 -0.000112548 8 1 0.000075981 0.000096583 -0.000027961 9 1 -0.000014389 -0.000107054 0.000000820 10 6 0.000031270 0.000002504 0.000536855 11 8 -0.000082713 0.000031577 -0.000698413 12 8 0.000002592 0.000008709 -0.000466852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698413 RMS 0.000219953 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.6293558452D-04 Isotropic polarizability= 43.58 Bohr**3. 1 2 3 1 0.532484D+02 2 0.334272D+01 0.426446D+02 3 -0.424521D-02 0.832766D-03 0.348481D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.3661086690D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 5.5512912292D-04 Max difference in off-diagonal hyperpolarizabilities= 2.4920180091D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.731879D+02 K= 2 block: 1 2 1 0.202054D+02 2 -0.104186D+01 0.227064D+02 K= 3 block: 1 2 3 1 0.707520D-01 2 -0.832302D-01 -0.663002D-01 3 -0.400026D+02 0.149404D+02 0.128015D+00 Full mass-weighted force constant matrix: Low frequencies --- -138.4843 0.0005 0.0010 0.0015 13.7508 19.5163 Low frequencies --- 22.8324 141.5035 484.2250 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.3234539 4.9874041 4.5406293 Diagonal vibrational hyperpolarizability: -15.9136160 15.3910078 0.2467593 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 -- -138.4539 141.4685 484.2245 Red. masses -- 1.6648 3.7312 6.3567 Frc consts -- 0.0188 0.0440 0.8782 IR Inten -- 2.6294 0.0051 3.8435 Raman Activ -- 0.0627 0.2584 1.5463 Depolar (P) -- 0.7499 0.7500 0.4840 Depolar (U) -- 0.8571 0.8571 0.6523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.16 -0.10 0.05 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.08 0.14 0.10 0.00 3 6 0.00 0.00 0.13 0.00 0.00 -0.14 0.16 -0.20 0.00 4 1 -0.15 -0.18 0.29 -0.31 -0.10 0.36 -0.18 0.13 0.00 5 1 0.15 0.18 0.29 0.31 0.10 0.36 -0.18 0.13 0.00 6 1 -0.25 0.13 -0.35 0.11 0.05 0.13 0.19 0.19 0.00 7 1 0.25 -0.13 -0.35 -0.12 -0.05 0.13 0.19 0.19 0.00 8 1 0.10 0.19 0.29 -0.09 -0.19 -0.30 0.34 -0.26 0.00 9 1 -0.10 -0.19 0.29 0.09 0.19 -0.30 0.34 -0.26 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.07 -0.18 0.00 11 8 0.00 0.00 -0.04 0.00 0.00 0.23 -0.07 0.42 0.00 12 8 0.00 0.00 -0.07 0.00 0.00 -0.31 -0.06 -0.26 0.00 4 5 6 A A A Frequencies -- 545.3774 657.0428 724.8514 Red. masses -- 2.5281 7.7814 7.4825 Frc consts -- 0.4430 1.9792 2.3163 IR Inten -- 4.1085 7.2131 0.9747 Raman Activ -- 1.3645 5.0201 4.6898 Depolar (P) -- 0.7500 0.4780 0.7356 Depolar (U) -- 0.8571 0.6469 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.20 -0.18 0.00 0.32 0.22 0.00 2 6 0.00 0.00 0.02 0.36 -0.07 0.00 -0.19 0.29 0.00 3 6 0.00 0.00 -0.06 0.14 0.28 0.00 -0.22 0.06 0.00 4 1 0.01 0.02 0.00 0.10 -0.11 0.00 0.28 0.25 0.01 5 1 -0.01 -0.02 0.00 0.10 -0.11 0.00 0.28 0.27 -0.01 6 1 0.09 0.00 0.08 0.29 -0.14 -0.02 -0.24 0.13 0.03 7 1 -0.09 0.00 0.08 0.30 -0.15 0.02 -0.26 0.14 -0.02 8 1 -0.11 0.56 0.31 0.20 0.22 -0.03 -0.09 0.01 0.01 9 1 0.11 -0.56 0.30 0.21 0.21 0.03 -0.10 0.01 0.00 10 6 0.00 0.00 -0.32 -0.30 0.11 0.00 -0.09 -0.14 0.00 11 8 0.00 0.00 0.13 -0.38 -0.06 0.00 -0.12 -0.08 0.00 12 8 0.00 0.00 0.08 0.01 -0.05 0.00 0.27 -0.29 0.00 7 8 9 A A A Frequencies -- 791.0819 843.2684 913.9880 Red. masses -- 1.1677 5.4326 1.3621 Frc consts -- 0.4306 2.2761 0.6704 IR Inten -- 4.2528 10.0422 3.9096 Raman Activ -- 0.3787 12.5553 0.1096 Depolar (P) -- 0.7484 0.0926 0.7478 Depolar (U) -- 0.8561 0.1695 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.18 -0.15 0.00 0.00 0.00 -0.09 2 6 0.00 0.00 0.08 0.01 0.04 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.04 -0.04 0.41 0.00 0.00 0.00 0.11 4 1 0.07 0.27 -0.15 -0.28 -0.05 0.00 -0.14 -0.38 0.18 5 1 -0.07 -0.27 -0.15 -0.28 -0.05 0.01 0.14 0.38 0.18 6 1 -0.40 0.23 -0.27 -0.05 -0.02 -0.01 -0.12 -0.34 0.03 7 1 0.40 -0.23 -0.26 -0.06 -0.02 0.02 0.12 0.33 0.03 8 1 -0.24 -0.16 -0.15 -0.18 0.45 -0.02 -0.26 -0.26 -0.15 9 1 0.24 0.17 -0.14 -0.19 0.44 0.02 0.26 0.27 -0.15 10 6 0.00 0.00 -0.07 0.13 0.00 0.00 0.00 0.00 -0.10 11 8 0.00 0.00 0.02 0.16 0.02 0.00 0.00 0.00 0.02 12 8 0.00 0.00 0.00 -0.04 -0.30 0.00 0.00 0.00 0.04 10 11 12 A A A Frequencies -- 935.5027 1038.4271 1081.5788 Red. masses -- 2.9276 2.6485 7.8734 Frc consts -- 1.5096 1.6827 5.4266 IR Inten -- 8.4753 16.9266 75.7816 Raman Activ -- 7.4800 3.4203 1.4153 Depolar (P) -- 0.0951 0.7008 0.6964 Depolar (U) -- 0.1738 0.8241 0.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.25 0.00 -0.13 -0.10 0.00 0.40 -0.24 0.00 2 6 0.19 -0.20 0.00 0.17 0.12 0.00 0.11 0.26 0.00 3 6 -0.14 -0.01 0.00 -0.17 -0.13 0.00 -0.21 -0.02 0.00 4 1 -0.12 0.39 0.01 -0.11 -0.06 -0.02 0.30 -0.23 0.02 5 1 -0.12 0.39 -0.01 -0.11 -0.06 0.02 0.30 -0.23 -0.02 6 1 0.14 -0.27 -0.02 0.34 0.41 -0.01 0.10 0.18 0.02 7 1 0.13 -0.28 0.02 0.34 0.41 0.01 0.10 0.18 -0.02 8 1 -0.39 0.07 -0.01 -0.35 -0.04 0.02 -0.20 -0.03 0.01 9 1 -0.39 0.06 0.01 -0.35 -0.04 -0.02 -0.20 -0.02 -0.01 10 6 0.03 -0.01 0.00 0.00 0.11 0.00 0.07 -0.13 0.00 11 8 0.02 0.01 0.00 -0.01 -0.04 0.00 0.11 0.06 0.00 12 8 -0.08 -0.05 0.00 0.12 0.00 0.00 -0.42 0.05 0.00 13 14 15 A A A Frequencies -- 1105.2345 1194.2942 1214.4953 Red. masses -- 1.7328 4.5030 1.2975 Frc consts -- 1.2471 3.7842 1.1276 IR Inten -- 0.3542 253.8702 1.4509 Raman Activ -- 0.2212 1.4834 1.1023 Depolar (P) -- 0.7500 0.2804 0.7500 Depolar (U) -- 0.8571 0.4379 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.15 -0.03 0.00 0.00 0.00 0.11 2 6 0.00 0.00 -0.12 -0.11 -0.03 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 0.15 0.04 -0.12 0.00 0.00 0.00 0.00 4 1 0.16 0.24 -0.11 -0.33 0.34 0.02 0.36 0.06 -0.09 5 1 -0.16 -0.24 -0.10 -0.33 0.34 -0.02 -0.36 -0.07 -0.09 6 1 0.37 0.04 0.09 0.02 0.14 0.02 0.04 -0.30 0.05 7 1 -0.37 -0.04 0.09 0.02 0.14 -0.02 -0.04 0.30 0.04 8 1 0.25 -0.40 -0.07 0.28 -0.15 0.04 -0.48 0.15 -0.02 9 1 -0.25 0.40 -0.07 0.29 -0.15 -0.04 0.48 -0.15 -0.02 10 6 0.00 0.00 -0.14 0.06 0.44 0.00 0.00 0.00 0.05 11 8 0.00 0.00 0.03 0.01 -0.05 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 -0.11 -0.18 0.00 0.00 0.00 -0.04 16 17 18 A A A Frequencies -- 1261.8251 1282.9047 1294.0882 Red. masses -- 1.0899 1.0888 1.4886 Frc consts -- 1.0224 1.0558 1.4688 IR Inten -- 0.0342 0.0670 14.5980 Raman Activ -- 14.7702 9.8756 6.2950 Depolar (P) -- 0.7500 0.7500 0.7450 Depolar (U) -- 0.8571 0.8571 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.06 0.04 0.03 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.02 -0.08 -0.04 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.17 -0.04 0.00 4 1 0.53 -0.40 -0.02 0.00 -0.16 0.03 0.13 -0.08 0.01 5 1 -0.53 0.40 -0.02 0.01 0.16 0.03 0.14 -0.10 -0.02 6 1 -0.08 0.10 -0.02 0.33 0.50 0.00 0.10 0.26 0.01 7 1 0.08 -0.10 -0.02 -0.32 -0.48 0.00 0.13 0.30 -0.01 8 1 0.19 -0.04 0.01 -0.36 0.04 -0.02 -0.52 0.26 0.02 9 1 -0.19 0.04 0.01 0.33 -0.02 -0.02 -0.55 0.27 -0.02 10 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.00 12 8 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.03 0.00 19 20 21 A A A Frequencies -- 1343.7757 1424.3312 1497.5943 Red. masses -- 1.4917 1.4668 1.0764 Frc consts -- 1.5870 1.7533 1.4223 IR Inten -- 3.1762 25.8158 4.3248 Raman Activ -- 1.5150 4.0041 12.4714 Depolar (P) -- 0.6097 0.7497 0.7163 Depolar (U) -- 0.7576 0.8569 0.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.07 0.12 0.00 -0.01 0.00 0.00 2 6 0.06 0.15 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 3 6 0.08 -0.09 0.00 -0.02 -0.01 0.00 -0.04 -0.07 0.00 4 1 -0.10 0.03 0.00 0.46 -0.49 0.07 0.01 0.00 0.00 5 1 -0.10 0.03 0.00 0.46 -0.49 -0.07 0.01 0.00 0.00 6 1 -0.33 -0.52 0.00 -0.01 -0.11 0.01 0.14 -0.08 0.12 7 1 -0.33 -0.52 0.00 -0.01 -0.10 -0.01 0.14 -0.08 -0.12 8 1 -0.28 0.09 0.03 0.08 -0.06 0.00 0.21 0.48 0.43 9 1 -0.28 0.09 -0.03 0.08 -0.06 0.00 0.21 0.49 -0.42 10 6 0.01 0.05 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 11 8 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1536.1397 1561.7942 1883.6612 Red. masses -- 1.0893 1.0890 12.7962 Frc consts -- 1.5145 1.5651 26.7507 IR Inten -- 4.3840 0.0499 371.5960 Raman Activ -- 10.9721 14.7100 9.1261 Depolar (P) -- 0.7322 0.5853 0.4012 Depolar (U) -- 0.8454 0.7384 0.5727 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.06 0.05 0.00 -0.05 0.00 0.00 2 6 -0.07 0.04 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 3 6 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.06 0.02 0.00 4 1 -0.18 -0.13 0.16 -0.39 -0.33 0.40 0.04 -0.03 -0.05 5 1 -0.18 -0.13 -0.16 -0.39 -0.33 -0.39 0.04 -0.03 0.05 6 1 0.42 -0.24 0.39 -0.17 0.12 -0.16 0.00 -0.02 0.02 7 1 0.42 -0.24 -0.39 -0.17 0.12 0.16 0.00 -0.02 -0.02 8 1 -0.06 -0.12 -0.11 0.02 0.05 0.05 0.08 -0.05 -0.02 9 1 -0.06 -0.12 0.11 0.02 0.06 -0.05 0.08 -0.05 0.02 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.83 -0.06 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.53 0.02 0.00 12 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 25 26 27 A A A Frequencies -- 3076.8449 3087.5347 3095.5236 Red. masses -- 1.0577 1.0601 1.0620 Frc consts -- 5.8995 5.9539 5.9955 IR Inten -- 40.7222 27.7417 12.1820 Raman Activ -- 78.3878 21.0386 192.0175 Depolar (P) -- 0.1879 0.7208 0.0223 Depolar (U) -- 0.3163 0.8378 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 0.01 0.00 2 6 0.02 -0.01 0.00 0.03 -0.02 0.00 0.05 -0.03 0.00 3 6 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 4 1 0.25 0.28 0.56 -0.05 -0.05 -0.10 -0.06 -0.06 -0.13 5 1 0.25 0.28 -0.57 -0.05 -0.05 0.10 -0.06 -0.07 0.13 6 1 -0.10 0.06 0.17 -0.20 0.12 0.33 -0.27 0.16 0.45 7 1 -0.10 0.06 -0.17 -0.19 0.12 -0.33 -0.27 0.16 -0.45 8 1 0.00 0.00 0.00 -0.12 -0.31 0.46 0.09 0.22 -0.34 9 1 0.00 0.00 0.00 -0.12 -0.31 -0.47 0.09 0.22 0.34 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3111.0244 3124.2275 3141.3793 Red. masses -- 1.1111 1.1068 1.1066 Frc consts -- 6.3360 6.3648 6.4339 IR Inten -- 6.2118 4.1593 35.8072 Raman Activ -- 28.6821 120.2047 53.1170 Depolar (P) -- 0.7493 0.7500 0.7500 Depolar (U) -- 0.8567 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 2 6 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.05 4 1 0.21 0.24 0.44 0.14 0.16 0.29 -0.11 -0.12 -0.22 5 1 -0.21 -0.23 0.44 -0.14 -0.15 0.29 0.11 0.12 -0.22 6 1 0.21 -0.12 -0.33 -0.10 0.06 0.16 0.28 -0.16 -0.43 7 1 -0.20 0.12 -0.32 0.10 -0.06 0.16 -0.28 0.16 -0.43 8 1 -0.04 -0.11 0.16 0.12 0.33 -0.46 0.08 0.20 -0.29 9 1 0.04 0.11 0.15 -0.12 -0.32 -0.46 -0.08 -0.20 -0.29 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 250.42037 510.80500 727.62790 X 0.99989 0.01459 0.00002 Y -0.01459 0.99989 -0.00002 Z -0.00002 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34587 0.16956 0.11904 Rotational constants (GHZ): 7.20685 3.53313 2.48031 1 imaginary frequencies ignored. Zero-point vibrational energy 259550.7 (Joules/Mol) 62.03410 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 203.54 696.69 784.68 945.34 1042.90 (Kelvin) 1138.19 1213.27 1315.02 1345.98 1494.06 1556.15 1590.18 1718.32 1747.39 1815.48 1845.81 1861.90 1933.39 2049.29 2154.70 2210.16 2247.07 2710.17 4426.89 4442.27 4453.76 4476.06 4495.06 4519.74 Zero-point correction= 0.098858 (Hartree/Particle) Thermal correction to Energy= 0.103440 Thermal correction to Enthalpy= 0.104384 Thermal correction to Gibbs Free Energy= 0.070615 Sum of electronic and zero-point Energies= -306.391942 Sum of electronic and thermal Energies= -306.387359 Sum of electronic and thermal Enthalpies= -306.386415 Sum of electronic and thermal Free Energies= -306.420184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.910 16.421 71.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.034 Vibrational 63.132 10.460 5.770 Vibration 1 0.615 1.912 2.784 Vibration 2 0.840 1.285 0.699 Vibration 3 0.901 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.330777D-32 -32.480465 -74.789034 Total V=0 0.979024D+13 12.990794 29.912408 Vib (Bot) 0.965584D-45 -45.015210 -103.651351 Vib (Bot) 1 0.143675D+01 0.157381 0.362384 Vib (Bot) 2 0.344137D+00 -0.463269 -1.066715 Vib (Bot) 3 0.289026D+00 -0.539064 -1.241240 Vib (V=0) 0.285791D+01 0.456049 1.050091 Vib (V=0) 1 0.202127D+01 0.305624 0.703724 Vib (V=0) 2 0.110698D+01 0.044142 0.101640 Vib (V=0) 3 0.107753D+01 0.032428 0.074667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313676D+08 7.496481 17.261286 Rotational 0.109210D+06 5.038263 11.601030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002099 0.000000211 0.000052540 2 6 -0.000039683 -0.000012726 -0.000034580 3 6 0.000027859 0.000030632 -0.000005387 4 1 -0.000007014 -0.000000209 -0.000003806 5 1 0.000001147 -0.000012189 0.000002006 6 1 -0.000005854 0.000005963 -0.000013829 7 1 0.000010173 0.000009181 -0.000022714 8 1 0.000027710 0.000000265 -0.000001910 9 1 0.000029495 -0.000015161 -0.000020265 10 6 0.000031274 -0.000049410 -0.000000938 11 8 -0.000080569 0.000020353 0.000039916 12 8 0.000003362 0.000023091 0.000008967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080569 RMS 0.000025522 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000000( 13) 0.000053( 25) 2 C -0.000040( 2) -0.000013( 14) -0.000035( 26) 3 C 0.000028( 3) 0.000031( 15) -0.000005( 27) 4 H -0.000007( 4) 0.000000( 16) -0.000004( 28) 5 H 0.000001( 5) -0.000012( 17) 0.000002( 29) 6 H -0.000006( 6) 0.000006( 18) -0.000014( 30) 7 H 0.000010( 7) 0.000009( 19) -0.000023( 31) 8 H 0.000028( 8) 0.000000( 20) -0.000002( 32) 9 H 0.000029( 9) -0.000015( 21) -0.000020( 33) 10 C 0.000031( 10) -0.000049( 22) -0.000001( 34) 11 O -0.000081( 11) 0.000020( 23) 0.000040( 35) 12 O 0.000003( 12) 0.000023( 24) 0.000009( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000080569 RMS 0.000025522 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 --- -0.00131 0.00480 0.02793 0.03595 0.04175 Eigenvalues --- 0.05088 0.05737 0.06376 0.06676 0.07700 Eigenvalues --- 0.09864 0.11554 0.11880 0.14857 0.17008 Eigenvalues --- 0.20688 0.23311 0.25244 0.27527 0.39247 Eigenvalues --- 0.47078 0.60945 0.69111 0.69982 0.77968 Eigenvalues --- 0.80367 0.80800 0.82856 0.93389 1.79887 Eigenvalue 1 out of range, new value = 0.001310 Eigenvector: 1 X1 0.00021 Y1 -0.10985 Z1 0.00028 X2 0.00016 Y2 0.12952 Z2 -0.00012 X3 -0.00012 Y3 -0.13760 Z3 -0.00026 X4 -0.19204 Y4 -0.28601 Z4 -0.14449 X5 0.19323 Y5 -0.28489 Z5 0.14550 X6 -0.22259 Y6 0.32333 Z6 0.13868 X7 0.22351 Y7 0.32262 Z7 -0.13931 X8 0.10808 Y8 -0.30834 Z8 0.19835 X9 -0.10876 Y9 -0.30735 Z9 -0.19970 X10 -0.00017 Y10 0.05056 Z10 0.00010 X11 -0.00025 Y11 0.11296 Z11 0.00017 X12 -0.00033 Y12 0.13654 Z12 0.00017 Angle between quadratic step and forces= 79.66 degrees. Linear search not attempted -- first point. TrRot= -0.000042 0.000816 0.000077 1.486984 -0.000230 -1.486774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.54450 0.00000 0.00000 -0.00003 -0.00005 -2.54455 Y1 -0.00332 0.00000 0.00000 -0.00177 -0.00117 -0.00449 Z1 -1.38190 0.00005 0.00000 0.00010 0.00013 -1.38177 X2 -2.59458 -0.00004 0.00000 -0.00005 -0.00012 -2.59470 Y2 -0.00101 -0.00001 0.00000 0.00196 0.00187 0.00086 Z2 1.55099 -0.00003 0.00000 -0.00007 -0.00004 1.55095 X3 0.20701 0.00003 0.00000 0.00009 0.00000 0.20701 Y3 -0.00366 0.00003 0.00000 -0.00209 -0.00176 -0.00542 Z3 2.30845 -0.00001 0.00000 -0.00007 0.00001 2.30845 X4 -3.44459 -0.00001 0.00000 -0.00345 -0.00380 -3.44839 Y4 1.67037 0.00000 0.00000 -0.00474 -0.00415 1.66623 Z4 -2.19640 0.00000 0.00000 -0.00220 -0.00181 -2.19821 X5 -3.43660 0.00000 0.00000 0.00336 0.00371 -3.43289 Y5 -1.68274 -0.00001 0.00000 -0.00474 -0.00414 -1.68688 Z5 -2.19351 0.00000 0.00000 0.00237 0.00200 -2.19151 X6 -3.58843 -0.00001 0.00000 -0.00360 -0.00333 -3.59176 Y6 -1.66253 0.00001 0.00000 0.00500 0.00454 -1.65799 Z6 2.27145 -0.00001 0.00000 0.00197 0.00159 2.27305 X7 -3.58395 0.00001 0.00000 0.00351 0.00308 -3.58088 Y7 1.66432 0.00001 0.00000 0.00510 0.00465 1.66897 Z7 2.26884 -0.00002 0.00000 -0.00251 -0.00212 2.26672 X8 0.76992 0.00003 0.00000 0.00223 0.00177 0.77169 Y8 1.65353 0.00000 0.00000 -0.00462 -0.00443 1.64911 Z8 3.40970 0.00000 0.00000 0.00264 0.00311 3.41281 X9 0.76889 0.00003 0.00000 -0.00106 -0.00082 0.76808 Y9 -1.66680 -0.00002 0.00000 -0.00469 -0.00449 -1.67129 Z9 3.40132 -0.00002 0.00000 -0.00333 -0.00363 3.39769 X10 1.68513 0.00003 0.00000 -0.00015 -0.00019 1.68494 Y10 0.00205 -0.00005 0.00000 0.00059 0.00180 0.00385 Z10 -0.16803 0.00000 0.00000 0.00003 0.00014 -0.16788 X11 3.94188 -0.00008 0.00000 -0.00018 -0.00022 3.94166 Y11 0.00505 0.00002 0.00000 0.00146 0.00320 0.00825 Z11 -0.44166 0.00004 0.00000 0.00039 0.00054 -0.44112 X12 0.05768 0.00000 0.00000 -0.00005 -0.00005 0.05762 Y12 0.00239 0.00002 0.00000 0.00274 0.00407 0.00646 Z12 -2.16064 0.00001 0.00000 0.00000 0.00008 -2.16056 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004647 0.001800 NO RMS Displacement 0.002605 0.001200 NO Predicted change in Energy=-5.483077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6O2|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Gamma-Butyrolactone||0,1|C,-1.346 4914541,-0.0017561448,-0.7312707752|C,-1.3729926328,-0.0005341826,0.82 0747152|C,0.1095432361,-0.0019375947,1.2215771824|H,-1.8227980117,0.88 39219814,-1.1622850746|H,-1.8185702543,-0.8904671663,-1.160755381|H,-1 .8989151697,-0.8797707552,1.2020021826|H,-1.896545885,0.8807225233,1.2 006158978|H,0.4074229021,0.875011087,1.8043379933|H,0.4068804105,-0.88 20343608,1.7999013811|C,0.8917307277,0.0010855127,-0.08891505|O,2.0859 529992,0.0026700568,-0.2337183803|O,0.0305203442,0.0012638366,-1.14336 26264||Version=x86-Win32-G03RevB.04|State=1-A|HF=-306.4907992|RMSD=2.7 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COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 27 minutes 12.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 06:04:49 2010.