Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 6088. 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; -------- 4-Pyrone -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01758 0.00001 1.57376 H -0.05079 0.00004 2.65548 O 1.3163 -0.00002 1.1699 C 1.56495 -0.00003 -0.16724 C 0.59969 -0.00002 -1.10477 H 2.63117 -0.00002 -0.3621 H 0.86266 -0.00001 -2.15681 C -0.82274 -0.00005 -0.73123 O -1.74115 0.00006 -1.54749 C -1.02675 0.00002 0.7252 H -2.04066 0.00006 1.10983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017582 0.000012 1.573761 2 1 0 -0.050789 0.000042 2.655485 3 8 0 1.316300 -0.000017 1.169899 4 6 0 1.564948 -0.000029 -0.167243 5 6 0 0.599687 -0.000024 -1.104767 6 1 0 2.631171 -0.000024 -0.362098 7 1 0 0.862657 -0.000012 -2.156813 8 6 0 -0.822735 -0.000049 -0.731230 9 8 0 -1.741146 0.000065 -1.547492 10 6 0 -1.026750 0.000016 0.725203 11 1 0 -2.040662 0.000056 1.109827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083883 0.000000 3 O 1.360064 2.018886 0.000000 4 C 2.329256 3.252445 1.360064 0.000000 5 C 2.741051 3.816099 2.384877 1.345615 0.000000 6 H 3.252445 4.037167 2.018886 1.083883 2.162981 7 H 3.825093 4.898224 3.357500 2.109882 1.084414 8 C 2.453388 3.473577 2.861776 2.453388 1.470651 9 O 3.582645 4.530157 4.090500 3.582645 2.382332 10 C 1.345615 2.162981 2.384877 2.741050 2.448283 11 H 2.109882 2.519653 3.357500 3.825092 3.446139 6 7 8 9 10 6 H 0.000000 7 H 2.519652 0.000000 8 C 3.473576 2.207450 0.000000 9 O 4.530157 2.674147 1.228724 0.000000 10 C 3.816099 3.446139 1.470652 2.382332 0.000000 11 H 4.898223 4.370377 2.207450 2.674145 1.084414 11 11 H 0.000000 Stoichiometry C5H4O2 Framework group C1[X(C5H4O2)] Deg. of freedom 27 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 1.058618 -1.164628 0.000006 2 1 0 1.726123 -2.018584 0.000030 3 8 0 1.761054 0.000000 0.000005 4 6 0 1.058619 1.164628 0.000004 5 6 0 -0.285680 1.224141 -0.000008 6 1 0 1.726122 2.018584 0.000031 7 1 0 -0.788016 2.185189 0.000015 8 6 0 -1.100722 0.000000 -0.000062 9 8 0 -2.329447 0.000000 0.000035 10 6 0 -0.285680 -1.224141 -0.000008 11 1 0 -0.788017 -2.185188 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8523354 2.7023594 1.8487058 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.000499021934 -2.200828715837 0.000011016906 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 2.000499021934 -2.200828715837 0.000011016906 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 2.000499021934 -2.200828715837 0.000011016906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.000499021934 -2.200828715837 0.000011016906 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.261899182188 -3.814570364550 0.000057263303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.261899182188 -3.814570364550 0.000057263303 0.1612777588D+00 0.1000000000D+01 Atom O3 Shell 7 S 6 bf 18 - 18 3.327908864083 0.000000000000 0.000010022407 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 8 SP 3 bf 19 - 22 3.327908864083 0.000000000000 0.000010022407 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 9 SP 1 bf 23 - 26 3.327908864083 0.000000000000 0.000010022407 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 10 D 1 bf 27 - 32 3.327908864083 0.000000000000 0.000010022407 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.000499111634 2.200827944608 0.000006714547 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 2.000499111634 2.200827944608 0.000006714547 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 2.000499111634 2.200827944608 0.000006714547 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.000499111634 2.200827944608 0.000006714547 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.539856283033 2.313292078990 -0.000014259009 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -0.539856283033 2.313292078990 -0.000014259009 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -0.539856283033 2.313292078990 -0.000014259009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.539856283033 2.313292078990 -0.000014259009 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.261898574056 3.814570124087 0.000058768302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.261898574056 3.814570124087 0.000058768302 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.489133675273 4.129408837523 0.000027772103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.489133675273 4.129408837523 0.000027772103 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -2.080063897264 0.000000000000 -0.000117928346 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 C8 Shell 24 SP 3 bf 68 - 71 -2.080063897264 0.000000000000 -0.000117928346 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 C8 Shell 25 SP 1 bf 72 - 75 -2.080063897264 0.000000000000 -0.000117928346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -2.080063897264 0.000000000000 -0.000117928346 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 27 S 6 bf 82 - 82 -4.402016350591 0.000000000000 0.000066912714 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 O9 Shell 28 SP 3 bf 83 - 86 -4.402016350591 0.000000000000 0.000066912714 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 O9 Shell 29 SP 1 bf 87 - 90 -4.402016350591 0.000000000000 0.000066912714 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 30 D 1 bf 91 - 96 -4.402016350591 0.000000000000 0.000066912714 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 97 - 97 -0.539856059954 -2.313291798711 -0.000015168244 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 32 SP 3 bf 98 - 101 -0.539856059954 -2.313291798711 -0.000015168244 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 33 SP 1 bf 102 - 105 -0.539856059954 -2.313291798711 -0.000015168244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 106 - 111 -0.539856059954 -2.313291798711 -0.000015168244 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -1.489135548813 -4.129407349605 0.000018460201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -1.489135548813 -4.129407349605 0.000018460201 0.1612777588D+00 0.1000000000D+01 There are 113 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -343.351634842 A.U. after 16 cycles Convg = 0.3957D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 29 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 200 with in-core refinement. Isotropic polarizability for W= 0.000000 51.60 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24431 -19.11279 -10.28019 -10.28018 -10.26857 Alpha occ. eigenvalues -- -10.20567 -10.20567 -1.13200 -1.01357 -0.80910 Alpha occ. eigenvalues -- -0.80850 -0.67890 -0.63221 -0.54455 -0.52967 Alpha occ. eigenvalues -- -0.49380 -0.47408 -0.46856 -0.41585 -0.39845 Alpha occ. eigenvalues -- -0.38379 -0.37745 -0.29910 -0.25182 -0.23865 Alpha virt. eigenvalues -- -0.03938 -0.02050 0.09343 0.11166 0.11589 Alpha virt. eigenvalues -- 0.12985 0.15491 0.16564 0.23956 0.26565 Alpha virt. eigenvalues -- 0.32889 0.33687 0.42408 0.43490 0.48379 Alpha virt. eigenvalues -- 0.48845 0.52042 0.52413 0.55792 0.58056 Alpha virt. eigenvalues -- 0.58791 0.59847 0.63932 0.67429 0.67872 Alpha virt. eigenvalues -- 0.69457 0.78448 0.80377 0.83435 0.84519 Alpha virt. eigenvalues -- 0.88966 0.91612 0.92243 0.98605 1.02117 Alpha virt. eigenvalues -- 1.03340 1.04035 1.04569 1.09932 1.11948 Alpha virt. eigenvalues -- 1.22346 1.22833 1.30249 1.30631 1.37142 Alpha virt. eigenvalues -- 1.42455 1.45103 1.48122 1.49426 1.49671 Alpha virt. eigenvalues -- 1.63602 1.71326 1.75550 1.75682 1.81636 Alpha virt. eigenvalues -- 1.85678 1.90183 1.91194 1.94769 1.97208 Alpha virt. eigenvalues -- 2.01486 2.04743 2.12518 2.14402 2.15301 Alpha virt. eigenvalues -- 2.26471 2.28132 2.32991 2.34337 2.53363 Alpha virt. eigenvalues -- 2.59346 2.59567 2.62618 2.65753 2.66444 Alpha virt. eigenvalues -- 2.74267 2.74383 2.97030 2.98392 3.12840 Alpha virt. eigenvalues -- 3.32495 3.94809 4.08211 4.10782 4.17403 Alpha virt. eigenvalues -- 4.30441 4.38741 4.67822 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.24431 -19.11279 -10.28019 -10.28018 -10.26857 1 1 C 1S 0.00000 0.00002 0.70319 0.70083 0.00007 2 2S 0.00028 0.00007 0.03495 0.03414 -0.00013 3 2PX 0.00025 -0.00010 0.00041 0.00049 0.00017 4 2PY 0.00037 0.00004 0.00103 0.00090 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00159 0.00135 -0.00979 -0.00457 -0.00378 7 3PX -0.00120 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0.00000 0.00000 0.05580 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.09889 105 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 -0.00142 -0.00093 0.00000 0.00000 107 4YY 0.00000 -0.00162 0.00165 0.00000 0.00000 108 4ZZ 0.00000 -0.00091 -0.01128 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00209 0.03315 0.02145 0.07775 113 2S 0.00000 -0.00121 0.01338 0.01135 0.04674 101 102 103 104 105 101 2PZ 0.34616 102 3S 0.00000 0.45499 103 3PX 0.00000 0.00000 0.04380 104 3PY 0.00000 0.00000 0.00000 0.09040 105 3PZ 0.13833 0.00000 0.00000 0.00000 0.17386 106 4XX 0.00000 -0.00359 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00351 0.00000 0.00000 0.00000 108 4ZZ 0.00000 -0.00788 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.04377 0.00383 0.04039 0.00000 113 2S 0.00000 0.01017 0.00171 0.03654 0.00000 106 107 108 109 110 106 4XX 0.00093 107 4YY -0.00020 0.00141 108 4ZZ 0.00005 0.00000 0.00092 109 4XY 0.00000 0.00000 0.00000 0.00125 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00092 0.00412 -0.00070 0.00268 0.00000 113 2S -0.00157 0.00369 -0.00070 0.00053 0.00000 111 112 113 111 4YZ 0.00021 112 11 H 1S 0.00000 0.21302 113 2S 0.00000 0.10037 0.13131 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.71884 3 2PX 0.78390 4 2PY 0.64415 5 2PZ 0.58482 6 3S 0.44483 7 3PX 0.16918 8 3PY 0.11982 9 3PZ 0.39494 10 4XX 0.00675 11 4YY 0.01056 12 4ZZ -0.02663 13 4XY 0.02753 14 4XZ 0.00966 15 4YZ 0.00684 16 2 H 1S 0.53100 17 2S 0.29191 18 3 O 1S 1.99218 19 2S 0.90378 20 2PX 1.04103 21 2PY 0.84626 22 2PZ 1.04397 23 3S 0.97344 24 3PX 0.58861 25 3PY 0.35795 26 3PZ 0.64580 27 4XX -0.00672 28 4YY 0.01440 29 4ZZ -0.01192 30 4XY 0.01275 31 4XZ 0.00448 32 4YZ 0.00647 33 4 C 1S 1.99180 34 2S 0.71884 35 2PX 0.78390 36 2PY 0.64415 37 2PZ 0.58482 38 3S 0.44483 39 3PX 0.16918 40 3PY 0.11982 41 3PZ 0.39494 42 4XX 0.00675 43 4YY 0.01056 44 4ZZ -0.02663 45 4XY 0.02753 46 4XZ 0.00966 47 4YZ 0.00684 48 5 C 1S 1.99187 49 2S 0.70570 50 2PX 0.76080 51 2PY 0.74974 52 2PZ 0.58633 53 3S 0.55841 54 3PX 0.15181 55 3PY 0.25507 56 3PZ 0.44602 57 4XX 0.00388 58 4YY 0.01121 59 4ZZ -0.02439 60 4XY 0.01111 61 4XZ 0.00556 62 4YZ 0.00162 63 6 H 1S 0.53100 64 2S 0.29191 65 7 H 1S 0.52468 66 2S 0.31152 67 8 C 1S 1.99224 68 2S 0.72317 69 2PX 0.74312 70 2PY 0.73813 71 2PZ 0.50749 72 3S 0.36264 73 3PX 0.02799 74 3PY 0.10122 75 3PZ 0.30826 76 4XX 0.01247 77 4YY -0.00603 78 4ZZ -0.02744 79 4XY 0.04334 80 4XZ 0.01960 81 4YZ 0.00372 82 9 O 1S 1.99241 83 2S 0.90326 84 2PX 0.90683 85 2PY 1.13321 86 2PZ 0.82627 87 3S 1.05931 88 3PX 0.45122 89 3PY 0.70024 90 3PZ 0.55230 91 4XX -0.00013 92 4YY -0.01586 93 4ZZ -0.01005 94 4XY 0.00683 95 4XZ 0.01006 96 4YZ 0.00003 97 10 C 1S 1.99187 98 2S 0.70570 99 2PX 0.76080 100 2PY 0.74974 101 2PZ 0.58633 102 3S 0.55841 103 3PX 0.15181 104 3PY 0.25507 105 3PZ 0.44602 106 4XX 0.00388 107 4YY 0.01121 108 4ZZ -0.02439 109 4XY 0.01111 110 4XZ 0.00556 111 4YZ 0.00162 112 11 H 1S 0.52468 113 2S 0.31152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830554 0.374690 0.290256 -0.046285 -0.010522 0.003734 2 H 0.374690 0.529868 -0.044299 0.003734 -0.000204 -0.000274 3 O 0.290256 -0.044299 7.991560 0.290257 -0.027658 -0.044299 4 C -0.046285 0.003734 0.290257 4.830554 0.483766 0.374690 5 C -0.010522 -0.000204 -0.027658 0.483766 5.281134 -0.038767 6 H 0.003734 -0.000274 -0.044299 0.374690 -0.038767 0.529868 7 H -0.000104 0.000020 0.002690 -0.039090 0.344077 -0.003182 8 C -0.005123 0.001388 -0.021087 -0.005123 0.365510 0.001388 9 O 0.005092 -0.000059 0.000043 0.005092 -0.074452 -0.000059 10 C 0.483766 -0.038767 -0.027658 -0.010522 -0.115468 -0.000204 11 H -0.039090 -0.003182 0.002690 -0.000104 0.007315 0.000020 7 8 9 10 11 1 C -0.000104 -0.005123 0.005092 0.483766 -0.039090 2 H 0.000020 0.001388 -0.000059 -0.038767 -0.003182 3 O 0.002690 -0.021087 0.000043 -0.027658 0.002690 4 C -0.039090 -0.005123 0.005092 -0.010522 -0.000104 5 C 0.344077 0.365510 -0.074452 -0.115468 0.007315 6 H -0.003182 0.001388 -0.000059 -0.000204 0.000020 7 H 0.545073 -0.021025 0.000538 0.007315 -0.000110 8 C -0.021025 4.335703 0.553816 0.365510 -0.021025 9 O 0.000538 0.553816 8.099849 -0.074452 0.000539 10 C 0.007315 0.365510 -0.074452 5.281133 0.344076 11 H -0.000110 -0.021025 0.000539 0.344076 0.545073 Mulliken atomic charges: 1 1 C 0.113033 2 H 0.177086 3 O -0.412495 4 C 0.113033 5 C -0.214730 6 H 0.177085 7 H 0.163799 8 C 0.450068 9 O -0.515948 10 C -0.214730 11 H 0.163799 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290118 2 H 0.000000 3 O -0.412495 4 C 0.290118 5 C -0.050931 6 H 0.000000 7 H 0.000000 8 C 0.450068 9 O -0.515948 10 C -0.050930 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.463594 2 H 0.050771 3 O -0.678887 4 C 0.463594 5 C -0.280286 6 H 0.050771 7 H 0.055831 8 C 0.836781 9 O -0.737714 10 C -0.280285 11 H 0.055831 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514365 2 H 0.000000 3 O -0.678887 4 C 0.514365 5 C -0.224455 6 H 0.000000 7 H 0.000000 8 C 0.836781 9 O -0.737714 10 C -0.224455 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7853 Y= 0.0000 Z= -0.0001 Tot= 3.7853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3876 YY= -31.2937 ZZ= -40.2524 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7430 YY= 8.3509 ZZ= -0.6078 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4906 YYY= 0.0000 ZZZ= 0.0002 XYY= 5.3667 XXY= 0.0000 XXZ= -0.0003 XZZ= -0.9382 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.8707 YYYY= -243.6905 ZZZZ= -37.3278 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -102.0100 XXZZ= -80.2225 YYZZ= -57.9096 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.737196536005D+02 E-N=-1.348706876753D+03 KE= 3.402598381969D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.24431 29.02420 2 (A)--O -19.11279 29.02626 3 (A)--O -10.28019 15.88316 4 (A)--O -10.28018 15.88148 5 (A)--O -10.26857 15.88634 6 (A)--O -10.20567 15.87821 7 (A)--O -10.20567 15.87871 8 (A)--O -1.13200 2.56356 9 (A)--O -1.01357 2.61745 10 (A)--O -0.80910 1.76686 11 (A)--O -0.80850 1.77789 12 (A)--O -0.67890 1.73584 13 (A)--O -0.63221 1.66016 14 (A)--O -0.54455 1.58447 15 (A)--O -0.52967 1.60027 16 (A)--O -0.49380 1.37514 17 (A)--O -0.47408 1.68147 18 (A)--O -0.46856 1.28106 19 (A)--O -0.41585 2.41326 20 (A)--O -0.39845 1.47060 21 (A)--O -0.38379 1.59202 22 (A)--O -0.37745 2.18639 23 (A)--O -0.29910 1.16518 24 (A)--O -0.25182 1.84622 25 (A)--O -0.23865 2.35372 26 (A)--V -0.03938 1.98683 27 (A)--V -0.02050 1.39153 28 (A)--V 0.09343 1.08732 29 (A)--V 0.11166 2.09794 30 (A)--V 0.11589 1.01604 31 (A)--V 0.12985 1.98329 32 (A)--V 0.15491 1.25928 33 (A)--V 0.16564 1.37926 34 (A)--V 0.23956 2.07717 35 (A)--V 0.26565 1.49812 36 (A)--V 0.32889 2.27864 37 (A)--V 0.33687 1.95340 38 (A)--V 0.42408 2.08419 39 (A)--V 0.43490 2.05864 40 (A)--V 0.48379 1.97734 41 (A)--V 0.48845 2.05670 42 (A)--V 0.52042 2.56464 43 (A)--V 0.52413 2.07631 44 (A)--V 0.55792 1.97150 45 (A)--V 0.58056 2.14645 46 (A)--V 0.58791 2.11513 47 (A)--V 0.59847 1.80696 48 (A)--V 0.63932 2.18818 49 (A)--V 0.67429 3.20497 50 (A)--V 0.67872 2.84278 51 (A)--V 0.69457 2.15795 52 (A)--V 0.78448 2.43262 53 (A)--V 0.80377 2.70661 54 (A)--V 0.83435 2.73822 55 (A)--V 0.84519 2.64468 56 (A)--V 0.88966 2.60150 57 (A)--V 0.91612 2.35905 58 (A)--V 0.92243 2.49114 59 (A)--V 0.98605 3.50556 60 (A)--V 1.02117 2.39134 61 (A)--V 1.03340 3.47318 62 (A)--V 1.04035 2.71275 63 (A)--V 1.04569 2.32174 64 (A)--V 1.09932 2.99833 65 (A)--V 1.11948 2.61270 66 (A)--V 1.22346 2.40204 67 (A)--V 1.22833 2.41013 68 (A)--V 1.30249 2.63223 69 (A)--V 1.30631 2.79868 70 (A)--V 1.37142 2.52852 71 (A)--V 1.42455 2.62738 72 (A)--V 1.45103 2.63739 73 (A)--V 1.48122 2.71799 74 (A)--V 1.49426 2.66311 75 (A)--V 1.49671 2.76997 76 (A)--V 1.63602 2.91639 77 (A)--V 1.71326 3.00113 78 (A)--V 1.75550 3.11620 79 (A)--V 1.75682 3.45799 80 (A)--V 1.81636 2.83571 81 (A)--V 1.85678 3.05890 82 (A)--V 1.90183 3.24865 83 (A)--V 1.91194 3.39087 84 (A)--V 1.94769 3.52468 85 (A)--V 1.97208 3.20953 86 (A)--V 2.01486 3.76179 87 (A)--V 2.04743 3.89396 88 (A)--V 2.12518 3.35460 89 (A)--V 2.14402 3.70705 90 (A)--V 2.15301 3.70510 91 (A)--V 2.26471 3.52660 92 (A)--V 2.28132 3.56364 93 (A)--V 2.32991 3.87364 94 (A)--V 2.34337 3.61604 95 (A)--V 2.53363 4.31420 96 (A)--V 2.59346 4.26710 97 (A)--V 2.59567 4.19257 98 (A)--V 2.62618 3.85966 99 (A)--V 2.65753 3.97413 100 (A)--V 2.66444 4.61212 101 (A)--V 2.74267 4.67110 102 (A)--V 2.74383 4.77232 103 (A)--V 2.97030 4.73336 104 (A)--V 2.98392 5.07100 105 (A)--V 3.12840 4.92272 106 (A)--V 3.32495 5.35958 107 (A)--V 3.94809 10.29168 108 (A)--V 4.08211 10.69674 109 (A)--V 4.10782 10.20802 110 (A)--V 4.17403 10.71526 111 (A)--V 4.30441 10.10376 112 (A)--V 4.38741 10.40397 113 (A)--V 4.67822 11.07375 Total kinetic energy from orbitals= 3.402598381969D+02 Exact polarizability: 74.769 0.000 58.104 0.000 0.000 21.917 Approx polarizability: 157.574 0.000 80.141 -0.001 0.000 32.891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055745 0.000000171 -0.000051564 2 1 0.000068460 0.000000688 -0.000044507 3 8 0.000140320 -0.000001485 0.000124944 4 6 -0.000057768 0.000000869 -0.000049662 5 6 -0.000101787 -0.000007564 0.000049446 6 1 -0.000036137 0.000000502 0.000073252 7 1 0.000046938 -0.000000223 0.000007056 8 6 -0.000223701 0.000023659 -0.000199023 9 8 0.000169997 -0.000009015 0.000151143 10 6 0.000036916 -0.000007589 -0.000106980 11 1 0.000012505 -0.000000013 0.000045896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223701 RMS 0.000083936 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000056( 1) 0.000000( 12) -0.000052( 23) 2 H 0.000068( 2) 0.000001( 13) -0.000045( 24) 3 O 0.000140( 3) -0.000001( 14) 0.000125( 25) 4 C -0.000058( 4) 0.000001( 15) -0.000050( 26) 5 C -0.000102( 5) -0.000008( 16) 0.000049( 27) 6 H -0.000036( 6) 0.000001( 17) 0.000073( 28) 7 H 0.000047( 7) 0.000000( 18) 0.000007( 29) 8 C -0.000224( 8) 0.000024( 19) -0.000199( 30) 9 O 0.000170( 9) -0.000009( 20) 0.000151( 31) 10 C 0.000037( 10) -0.000008( 21) -0.000107( 32) 11 H 0.000013( 11) 0.000000( 22) 0.000046( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000223701 RMS 0.000083936 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 273.7196536005 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) = -343.348954155 A.U. after 10 cycles Convg = 0.7212D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 51.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24540 -19.11130 -10.28092 -10.28091 -10.26721 Alpha occ. eigenvalues -- -10.20580 -10.20580 -1.13333 -1.01166 -0.80939 Alpha occ. eigenvalues -- -0.80910 -0.67947 -0.63267 -0.54546 -0.52974 Alpha occ. eigenvalues -- -0.49398 -0.47548 -0.46964 -0.41449 -0.39806 Alpha occ. eigenvalues -- -0.38239 -0.37772 -0.29976 -0.25127 -0.23661 Alpha virt. eigenvalues -- -0.03925 -0.02093 0.09169 0.10991 0.11354 Alpha virt. eigenvalues -- 0.13029 0.15486 0.16532 0.23901 0.26747 Alpha virt. eigenvalues -- 0.32911 0.33577 0.42342 0.43380 0.48292 Alpha virt. eigenvalues -- 0.48840 0.51921 0.52388 0.55680 0.57943 Alpha virt. eigenvalues -- 0.58820 0.59818 0.63905 0.67577 0.67872 Alpha virt. eigenvalues -- 0.69543 0.78739 0.80094 0.83369 0.84610 Alpha virt. eigenvalues -- 0.88978 0.91701 0.92253 0.98438 1.02114 Alpha virt. eigenvalues -- 1.03621 1.03929 1.04397 1.10074 1.11887 Alpha virt. eigenvalues -- 1.22310 1.23044 1.30276 1.30530 1.37125 Alpha virt. eigenvalues -- 1.42519 1.45109 1.48045 1.49318 1.49495 Alpha virt. eigenvalues -- 1.63644 1.71236 1.75452 1.75724 1.81867 Alpha virt. eigenvalues -- 1.85834 1.90296 1.91140 1.94837 1.97269 Alpha virt. eigenvalues -- 2.01493 2.04747 2.12478 2.14418 2.15246 Alpha virt. eigenvalues -- 2.26484 2.28053 2.33054 2.34260 2.53246 Alpha virt. eigenvalues -- 2.59371 2.59522 2.62805 2.65688 2.66432 Alpha virt. eigenvalues -- 2.74218 2.74330 2.96957 2.98689 3.12898 Alpha virt. eigenvalues -- 3.32453 3.94930 4.08108 4.10734 4.17379 Alpha virt. eigenvalues -- 4.30387 4.38750 4.67918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836305 0.373497 0.288685 -0.046454 -0.010105 0.003712 2 H 0.373497 0.538405 -0.045183 0.003712 -0.000210 -0.000286 3 O 0.288685 -0.045183 8.001674 0.288685 -0.027914 -0.045183 4 C -0.046454 0.003712 0.288685 4.836305 0.484380 0.373497 5 C -0.010105 -0.000210 -0.027914 0.484380 5.280910 -0.038258 6 H 0.003712 -0.000286 -0.045183 0.373497 -0.038258 0.538405 7 H -0.000091 0.000020 0.002676 -0.039334 0.344457 -0.003220 8 C -0.005508 0.001372 -0.020790 -0.005508 0.363275 0.001372 9 O 0.005089 -0.000061 0.000044 0.005089 -0.073958 -0.000061 10 C 0.484380 -0.038258 -0.027914 -0.010104 -0.117592 -0.000210 11 H -0.039334 -0.003220 0.002676 -0.000091 0.007268 0.000020 7 8 9 10 11 1 C -0.000091 -0.005508 0.005089 0.484380 -0.039334 2 H 0.000020 0.001372 -0.000061 -0.038258 -0.003220 3 O 0.002676 -0.020790 0.000044 -0.027914 0.002676 4 C -0.039334 -0.005508 0.005089 -0.010104 -0.000091 5 C 0.344457 0.363275 -0.073958 -0.117592 0.007268 6 H -0.003220 0.001372 -0.000061 -0.000210 0.000020 7 H 0.539528 -0.019991 0.000509 0.007267 -0.000109 8 C -0.019991 4.339238 0.553718 0.363275 -0.019991 9 O 0.000509 0.553718 8.087301 -0.073958 0.000509 10 C 0.007267 0.363275 -0.073958 5.280910 0.344456 11 H -0.000109 -0.019991 0.000509 0.344456 0.539528 Mulliken atomic charges: 1 1 C 0.109825 2 H 0.170211 3 O -0.417459 4 C 0.109825 5 C -0.212252 6 H 0.170211 7 H 0.168287 8 C 0.449539 9 O -0.504222 10 C -0.212252 11 H 0.168287 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.280036 2 H 0.000000 3 O -0.417459 4 C 0.280036 5 C -0.043965 6 H 0.000000 7 H 0.000000 8 C 0.449539 9 O -0.504222 10 C -0.043965 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.460504 2 H 0.044530 3 O -0.688649 4 C 0.460504 5 C -0.274775 6 H 0.044530 7 H 0.059243 8 C 0.828425 9 O -0.718779 10 C -0.274775 11 H 0.059243 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.505034 2 H 0.000000 3 O -0.688649 4 C 0.505034 5 C -0.215533 6 H 0.000000 7 H 0.000000 8 C 0.828425 9 O -0.718779 10 C -0.215532 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4258 Y= 0.0000 Z= -0.0001 Tot= 3.4258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3185 YY= -31.3611 ZZ= -40.2582 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6726 YY= 8.2849 ZZ= -0.6123 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.5993 YYY= 0.0000 ZZZ= 0.0002 XYY= 4.6942 XXY= 0.0000 XXZ= -0.0003 XZZ= -1.1219 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -513.5958 YYYY= -243.9794 ZZZZ= -37.3440 XXXY= 0.0000 XXXZ= 0.0008 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -102.5761 XXZZ= -80.2140 YYZZ= -57.9548 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.737196536005D+02 E-N=-1.348703341581D+03 KE= 3.402616882917D+02 Exact polarizability: 74.937 0.000 57.997 0.000 0.000 21.930 Approx polarizability: 158.353 0.000 79.813 -0.001 0.000 32.921 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001462246 -0.000486385 0.000000176 2 1 -0.000016597 -0.000017852 0.000000703 3 8 0.001852340 -0.000000174 -0.000001496 4 6 -0.001462496 0.000486639 0.000000867 5 6 0.000850429 0.000699220 -0.000007527 6 1 -0.000016548 0.000017840 0.000000518 7 1 -0.000084260 -0.000018289 -0.000000222 8 6 -0.003108358 0.000000151 0.000023626 9 8 0.002681745 -0.000000040 -0.000009081 10 6 0.000850185 -0.000699311 -0.000007551 11 1 -0.000084195 0.000018200 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108358 RMS 0.000912473 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 273.7196536005 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) = -343.354582530 A.U. after 10 cycles Convg = 0.6504D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 51.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24323 -19.11432 -10.27947 -10.27946 -10.26993 Alpha occ. eigenvalues -- -10.20556 -10.20556 -1.13067 -1.01550 -0.80912 Alpha occ. eigenvalues -- -0.80764 -0.67833 -0.63178 -0.54367 -0.52964 Alpha occ. eigenvalues -- -0.49362 -0.47271 -0.46748 -0.41738 -0.39883 Alpha occ. eigenvalues -- -0.38521 -0.37700 -0.29846 -0.25239 -0.24070 Alpha virt. eigenvalues -- -0.03952 -0.02008 0.09477 0.11356 0.11788 Alpha virt. eigenvalues -- 0.12942 0.15515 0.16625 0.24010 0.26380 Alpha virt. eigenvalues -- 0.32868 0.33792 0.42474 0.43601 0.48463 Alpha virt. eigenvalues -- 0.48851 0.52118 0.52479 0.55900 0.58170 Alpha virt. eigenvalues -- 0.58763 0.59873 0.63961 0.67279 0.67877 Alpha virt. eigenvalues -- 0.69372 0.78148 0.80654 0.83492 0.84432 Alpha virt. eigenvalues -- 0.88958 0.91532 0.92230 0.98757 1.02112 Alpha virt. eigenvalues -- 1.03073 1.04038 1.04838 1.09794 1.12020 Alpha virt. eigenvalues -- 1.22381 1.22623 1.30223 1.30731 1.37155 Alpha virt. eigenvalues -- 1.42393 1.45095 1.48199 1.49535 1.49848 Alpha virt. eigenvalues -- 1.63556 1.71415 1.75637 1.75647 1.81404 Alpha virt. eigenvalues -- 1.85518 1.90071 1.91247 1.94701 1.97145 Alpha virt. eigenvalues -- 2.01478 2.04739 2.12557 2.14385 2.15355 Alpha virt. eigenvalues -- 2.26459 2.28211 2.32928 2.34413 2.53477 Alpha virt. eigenvalues -- 2.59321 2.59611 2.62429 2.65818 2.66456 Alpha virt. eigenvalues -- 2.74315 2.74434 2.97100 2.98094 3.12783 Alpha virt. eigenvalues -- 3.32536 3.94682 4.08315 4.10829 4.17425 Alpha virt. eigenvalues -- 4.30495 4.38732 4.67725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825053 0.375765 0.291792 -0.046095 -0.010951 0.003753 2 H 0.375765 0.521516 -0.043437 0.003753 -0.000199 -0.000262 3 O 0.291792 -0.043437 7.981529 0.291793 -0.027398 -0.043437 4 C -0.046095 0.003753 0.291793 4.825053 0.483032 0.375765 5 C -0.010951 -0.000199 -0.027398 0.483032 5.281377 -0.039248 6 H 0.003753 -0.000262 -0.043437 0.375765 -0.039248 0.521516 7 H -0.000117 0.000020 0.002704 -0.038836 0.343666 -0.003146 8 C -0.004747 0.001404 -0.021386 -0.004747 0.367760 0.001404 9 O 0.005095 -0.000058 0.000042 0.005095 -0.074937 -0.000058 10 C 0.483032 -0.039248 -0.027398 -0.010951 -0.113337 -0.000199 11 H -0.038836 -0.003146 0.002704 -0.000117 0.007362 0.000020 7 8 9 10 11 1 C -0.000117 -0.004747 0.005095 0.483032 -0.038836 2 H 0.000020 0.001404 -0.000058 -0.039248 -0.003146 3 O 0.002704 -0.021386 0.000042 -0.027398 0.002704 4 C -0.038836 -0.004747 0.005095 -0.010951 -0.000117 5 C 0.343666 0.367760 -0.074937 -0.113337 0.007362 6 H -0.003146 0.001404 -0.000058 -0.000199 0.000020 7 H 0.550689 -0.022085 0.000567 0.007362 -0.000112 8 C -0.022085 4.332440 0.553750 0.367760 -0.022085 9 O 0.000567 0.553750 8.112512 -0.074937 0.000567 10 C 0.007362 0.367760 -0.074937 5.281376 0.343666 11 H -0.000112 -0.022085 0.000567 0.343666 0.550689 Mulliken atomic charges: 1 1 C 0.116255 2 H 0.183891 3 O -0.407509 4 C 0.116255 5 C -0.217126 6 H 0.183891 7 H 0.159289 8 C 0.450532 9 O -0.527641 10 C -0.217126 11 H 0.159289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.300146 2 H 0.000000 3 O -0.407509 4 C 0.300146 5 C -0.057838 6 H 0.000000 7 H 0.000000 8 C 0.450532 9 O -0.527641 10 C -0.057837 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.466532 2 H 0.056985 3 O -0.668982 4 C 0.466532 5 C -0.285693 6 H 0.056985 7 H 0.052419 8 C 0.845070 9 O -0.756575 10 C -0.285693 11 H 0.052419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.523517 2 H 0.000000 3 O -0.668982 4 C 0.523517 5 C -0.233274 6 H 0.000000 7 H 0.000000 8 C 0.845070 9 O -0.756575 10 C -0.233273 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1440 Y= 0.0000 Z= -0.0001 Tot= 4.1440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4580 YY= -31.2277 ZZ= -40.2469 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8138 YY= 8.4165 ZZ= -0.6027 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3770 YYY= 0.0000 ZZZ= 0.0002 XYY= 6.0356 XXY= 0.0000 XXZ= -0.0003 XZZ= -0.7550 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.1591 YYYY= -243.4169 ZZZZ= -37.3125 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -101.4547 XXZZ= -80.2327 YYZZ= -57.8655 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.737196536005D+02 E-N=-1.348710172258D+03 KE= 3.402579490008D+02 Exact polarizability: 74.598 0.000 58.210 0.000 0.000 21.904 Approx polarizability: 156.792 0.000 80.477 -0.001 0.000 32.862 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322310 0.000487813 0.000000163 2 1 0.000077247 0.000164595 0.000000677 3 8 -0.001446168 -0.000000172 -0.000001468 4 6 0.001322063 -0.000487561 0.000000868 5 6 -0.000959107 -0.000915813 -0.000007605 6 1 0.000077296 -0.000164607 0.000000486 7 1 0.000156116 0.000074882 -0.000000222 8 6 0.002557664 0.000000152 0.000023680 9 8 -0.002304252 -0.000000040 -0.000008940 10 6 -0.000959349 0.000915722 -0.000007625 11 1 0.000156182 -0.000074971 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557664 RMS 0.000808272 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 273.7196535973 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) = -343.351738588 A.U. after 10 cycles Convg = 0.2205D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 51.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24433 -19.11279 -10.28227 -10.27813 -10.26857 Alpha occ. eigenvalues -- -10.20780 -10.20357 -1.13202 -1.01357 -0.81028 Alpha occ. eigenvalues -- -0.80738 -0.67892 -0.63224 -0.54463 -0.52969 Alpha occ. eigenvalues -- -0.49384 -0.47411 -0.46853 -0.41587 -0.39837 Alpha occ. eigenvalues -- -0.38380 -0.37743 -0.29916 -0.25178 -0.23865 Alpha virt. eigenvalues -- -0.03948 -0.02044 0.09224 0.11107 0.11747 Alpha virt. eigenvalues -- 0.12986 0.15286 0.16769 0.23964 0.26563 Alpha virt. eigenvalues -- 0.32886 0.33684 0.42408 0.43494 0.48370 Alpha virt. eigenvalues -- 0.48828 0.52042 0.52426 0.55798 0.58038 Alpha virt. eigenvalues -- 0.58782 0.59867 0.63934 0.67428 0.67872 Alpha virt. eigenvalues -- 0.69464 0.78442 0.80331 0.83464 0.84501 Alpha virt. eigenvalues -- 0.89004 0.91593 0.92261 0.98604 1.02109 Alpha virt. eigenvalues -- 1.03340 1.04033 1.04572 1.09931 1.11952 Alpha virt. eigenvalues -- 1.22344 1.22836 1.30244 1.30636 1.37138 Alpha virt. eigenvalues -- 1.42453 1.45101 1.48125 1.49426 1.49670 Alpha virt. eigenvalues -- 1.63601 1.71324 1.75547 1.75681 1.81636 Alpha virt. eigenvalues -- 1.85677 1.90177 1.91197 1.94769 1.97207 Alpha virt. eigenvalues -- 2.01484 2.04745 2.12516 2.14396 2.15306 Alpha virt. eigenvalues -- 2.26470 2.28133 2.32990 2.34335 2.53362 Alpha virt. eigenvalues -- 2.59328 2.59581 2.62617 2.65753 2.66444 Alpha virt. eigenvalues -- 2.74266 2.74383 2.97029 2.98392 3.12840 Alpha virt. eigenvalues -- 3.32494 3.94808 4.08208 4.10779 4.17407 Alpha virt. eigenvalues -- 4.30436 4.38745 4.67821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832149 0.374906 0.287765 -0.046286 -0.010367 0.003803 2 H 0.374906 0.519101 -0.043716 0.003664 -0.000157 -0.000274 3 O 0.287765 -0.043716 7.991531 0.292736 -0.027709 -0.044883 4 C -0.046286 0.003664 0.292736 4.829168 0.482544 0.374344 5 C -0.010367 -0.000157 -0.027709 0.482544 5.287757 -0.040392 6 H 0.003803 -0.000274 -0.044883 0.374344 -0.040392 0.540902 7 H -0.000142 0.000020 0.002748 -0.040145 0.341578 -0.003325 8 C -0.004966 0.001365 -0.021088 -0.005281 0.363904 0.001412 9 O 0.005119 -0.000058 0.000043 0.005066 -0.074458 -0.000061 10 C 0.484933 -0.037188 -0.027605 -0.010703 -0.115441 -0.000253 11 H -0.038066 -0.003049 0.002633 -0.000067 0.007126 0.000020 7 8 9 10 11 1 C -0.000142 -0.004966 0.005119 0.484933 -0.038066 2 H 0.000020 0.001365 -0.000058 -0.037188 -0.003049 3 O 0.002748 -0.021088 0.000043 -0.027605 0.002633 4 C -0.040145 -0.005281 0.005066 -0.010703 -0.000067 5 C 0.341578 0.363904 -0.074458 -0.115441 0.007126 6 H -0.003325 0.001412 -0.000061 -0.000253 0.000020 7 H 0.557750 -0.020926 0.000774 0.007510 -0.000110 8 C -0.020926 4.335814 0.553805 0.366996 -0.021102 9 O 0.000774 0.553805 8.099870 -0.074461 0.000310 10 C 0.007510 0.366996 -0.074461 5.274854 0.346322 11 H -0.000110 -0.021102 0.000310 0.346322 0.532767 Mulliken atomic charges: 1 1 C 0.111154 2 H 0.185384 3 O -0.412456 4 C 0.114959 5 C -0.214386 6 H 0.168707 7 H 0.154268 8 C 0.450067 9 O -0.515949 10 C -0.214964 11 H 0.173216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.296538 2 H 0.000000 3 O -0.412456 4 C 0.283666 5 C -0.060118 6 H 0.000000 7 H 0.000000 8 C 0.450067 9 O -0.515949 10 C -0.041748 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.464574 2 H 0.057918 3 O -0.678691 4 C 0.462445 5 C -0.277521 6 H 0.043599 7 H 0.048234 8 C 0.836726 9 O -0.737720 10 C -0.282924 11 H 0.063360 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.522492 2 H 0.000000 3 O -0.678691 4 C 0.506044 5 C -0.229288 6 H 0.000000 7 H 0.000000 8 C 0.836726 9 O -0.737720 10 C -0.219564 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7856 Y= -0.2791 Z= -0.0001 Tot= 3.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3882 YY= -31.2959 ZZ= -40.2525 XY= -0.0650 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7427 YY= 8.3496 ZZ= -0.6070 XY= -0.0650 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4910 YYY= -1.5962 ZZZ= 0.0002 XYY= 5.3663 XXY= -0.5829 XXZ= -0.0003 XZZ= -0.9381 YZZ= -0.1359 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.8745 YYYY= -243.7166 ZZZZ= -37.3280 XXXY= -0.4409 XXXZ= 0.0009 YYYX= -0.3787 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -102.0175 XXZZ= -80.2232 YYZZ= -57.9109 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= -0.0312 N-N= 2.737196535973D+02 E-N=-1.348706566655D+03 KE= 3.402598489735D+02 Exact polarizability: 74.770 -0.106 58.113 0.000 0.000 21.917 Approx polarizability: 157.581 -0.481 80.167 -0.001 0.000 32.892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406214 -0.001176153 0.000000187 2 1 -0.000085326 0.000084630 0.000000682 3 8 0.000182809 0.001933041 -0.000001483 4 6 0.000269943 -0.001178907 0.000000848 5 6 0.000199002 0.000235343 -0.000007548 6 1 0.000140129 -0.000050594 0.000000511 7 1 -0.000045824 0.000082850 -0.000000213 8 6 -0.000302974 -0.001313817 0.000023652 9 8 0.000223815 0.000922569 -0.000009012 10 6 -0.000290318 0.000458655 -0.000007605 11 1 0.000114958 0.000002383 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933041 RMS 0.000549089 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 273.7196536037 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) = -343.351738586 A.U. after 10 cycles Convg = 0.2205D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 51.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24433 -19.11279 -10.28227 -10.27813 -10.26857 Alpha occ. eigenvalues -- -10.20780 -10.20357 -1.13202 -1.01357 -0.81028 Alpha occ. eigenvalues -- -0.80738 -0.67892 -0.63224 -0.54463 -0.52969 Alpha occ. eigenvalues -- -0.49384 -0.47411 -0.46853 -0.41587 -0.39837 Alpha occ. eigenvalues -- -0.38380 -0.37743 -0.29916 -0.25178 -0.23865 Alpha virt. eigenvalues -- -0.03948 -0.02044 0.09224 0.11107 0.11747 Alpha virt. eigenvalues -- 0.12986 0.15286 0.16769 0.23964 0.26563 Alpha virt. eigenvalues -- 0.32886 0.33684 0.42408 0.43494 0.48370 Alpha virt. eigenvalues -- 0.48828 0.52042 0.52426 0.55798 0.58038 Alpha virt. eigenvalues -- 0.58782 0.59867 0.63934 0.67428 0.67872 Alpha virt. eigenvalues -- 0.69464 0.78442 0.80331 0.83464 0.84501 Alpha virt. eigenvalues -- 0.89004 0.91593 0.92261 0.98604 1.02109 Alpha virt. eigenvalues -- 1.03340 1.04033 1.04572 1.09931 1.11952 Alpha virt. eigenvalues -- 1.22344 1.22836 1.30244 1.30636 1.37138 Alpha virt. eigenvalues -- 1.42453 1.45101 1.48125 1.49426 1.49670 Alpha virt. eigenvalues -- 1.63601 1.71324 1.75547 1.75681 1.81636 Alpha virt. eigenvalues -- 1.85677 1.90177 1.91197 1.94769 1.97207 Alpha virt. eigenvalues -- 2.01484 2.04745 2.12516 2.14396 2.15306 Alpha virt. eigenvalues -- 2.26470 2.28133 2.32990 2.34335 2.53362 Alpha virt. eigenvalues -- 2.59328 2.59581 2.62617 2.65753 2.66444 Alpha virt. eigenvalues -- 2.74266 2.74383 2.97029 2.98392 3.12840 Alpha virt. eigenvalues -- 3.32494 3.94808 4.08208 4.10779 4.17407 Alpha virt. eigenvalues -- 4.30436 4.38745 4.67821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.829168 0.374344 0.292736 -0.046286 -0.010703 0.003664 2 H 0.374344 0.540902 -0.044883 0.003803 -0.000253 -0.000274 3 O 0.292736 -0.044883 7.991531 0.287765 -0.027605 -0.043716 4 C -0.046286 0.003803 0.287765 4.832149 0.484932 0.374906 5 C -0.010703 -0.000253 -0.027605 0.484932 5.274854 -0.037188 6 H 0.003664 -0.000274 -0.043716 0.374906 -0.037188 0.519101 7 H -0.000067 0.000020 0.002633 -0.038066 0.346322 -0.003049 8 C -0.005281 0.001412 -0.021088 -0.004966 0.366996 0.001365 9 O 0.005066 -0.000061 0.000043 0.005119 -0.074461 -0.000058 10 C 0.482544 -0.040392 -0.027709 -0.010367 -0.115441 -0.000157 11 H -0.040145 -0.003325 0.002748 -0.000142 0.007510 0.000020 7 8 9 10 11 1 C -0.000067 -0.005281 0.005066 0.482544 -0.040145 2 H 0.000020 0.001412 -0.000061 -0.040392 -0.003325 3 O 0.002633 -0.021088 0.000043 -0.027709 0.002748 4 C -0.038066 -0.004966 0.005119 -0.010367 -0.000142 5 C 0.346322 0.366996 -0.074461 -0.115441 0.007510 6 H -0.003049 0.001365 -0.000058 -0.000157 0.000020 7 H 0.532767 -0.021102 0.000310 0.007126 -0.000110 8 C -0.021102 4.335814 0.553805 0.363904 -0.020926 9 O 0.000310 0.553805 8.099870 -0.074458 0.000774 10 C 0.007126 0.363904 -0.074458 5.287757 0.341578 11 H -0.000110 -0.020926 0.000774 0.341578 0.557750 Mulliken atomic charges: 1 1 C 0.114959 2 H 0.168707 3 O -0.412456 4 C 0.111154 5 C -0.214964 6 H 0.185384 7 H 0.173216 8 C 0.450067 9 O -0.515949 10 C -0.214386 11 H 0.154268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283666 2 H 0.000000 3 O -0.412456 4 C 0.296538 5 C -0.041748 6 H 0.000000 7 H 0.000000 8 C 0.450067 9 O -0.515949 10 C -0.060118 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.462445 2 H 0.043600 3 O -0.678691 4 C 0.464574 5 C -0.282925 6 H 0.057917 7 H 0.063360 8 C 0.836726 9 O -0.737720 10 C -0.277521 11 H 0.048234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.506044 2 H 0.000000 3 O -0.678691 4 C 0.522492 5 C -0.219564 6 H 0.000000 7 H 0.000000 8 C 0.836726 9 O -0.737720 10 C -0.229287 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7856 Y= 0.2791 Z= -0.0001 Tot= 3.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3882 YY= -31.2959 ZZ= -40.2525 XY= 0.0650 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7427 YY= 8.3496 ZZ= -0.6070 XY= 0.0650 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4910 YYY= 1.5962 ZZZ= 0.0002 XYY= 5.3663 XXY= 0.5829 XXZ= -0.0003 XZZ= -0.9381 YZZ= 0.1359 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.8745 YYYY= -243.7166 ZZZZ= -37.3280 XXXY= 0.4409 XXXZ= 0.0009 YYYX= 0.3787 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -102.0175 XXZZ= -80.2232 YYZZ= -57.9109 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0312 N-N= 2.737196536037D+02 E-N=-1.348706566677D+03 KE= 3.402598489730D+02 Exact polarizability: 74.770 0.106 58.113 0.000 0.000 21.917 Approx polarizability: 157.581 0.481 80.167 -0.001 0.000 32.892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270191 0.001179160 0.000000152 2 1 0.000140080 0.000050582 0.000000698 3 8 0.000182810 -0.001933386 -0.000001480 4 6 -0.000406461 0.001176405 0.000000885 5 6 -0.000290075 -0.000458746 -0.000007582 6 1 -0.000085277 -0.000084643 0.000000492 7 1 0.000114893 -0.000002472 -0.000000230 8 6 -0.000302973 0.001314120 0.000023653 9 8 0.000223814 -0.000922648 -0.000009012 10 6 0.000198758 -0.000235433 -0.000007569 11 1 -0.000045759 -0.000082939 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933386 RMS 0.000549190 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 273.7196536005 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) = -343.351674047 A.U. after 8 cycles Convg = 0.8319D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24431 -19.11280 -10.28020 -10.28019 -10.26857 Alpha occ. eigenvalues -- -10.20567 -10.20567 -1.13200 -1.01357 -0.80910 Alpha occ. eigenvalues -- -0.80851 -0.67890 -0.63221 -0.54455 -0.52968 Alpha occ. eigenvalues -- -0.49380 -0.47408 -0.46856 -0.41585 -0.39845 Alpha occ. eigenvalues -- -0.38380 -0.37744 -0.29910 -0.25183 -0.23865 Alpha virt. eigenvalues -- -0.03938 -0.02051 0.09343 0.11165 0.11588 Alpha virt. eigenvalues -- 0.12984 0.15491 0.16564 0.23956 0.26565 Alpha virt. eigenvalues -- 0.32889 0.33687 0.42407 0.43490 0.48375 Alpha virt. eigenvalues -- 0.48845 0.52045 0.52413 0.55786 0.58047 Alpha virt. eigenvalues -- 0.58801 0.59852 0.63929 0.67428 0.67875 Alpha virt. eigenvalues -- 0.69457 0.78449 0.80376 0.83435 0.84519 Alpha virt. eigenvalues -- 0.88966 0.91613 0.92243 0.98604 1.02117 Alpha virt. eigenvalues -- 1.03337 1.04035 1.04572 1.09932 1.11949 Alpha virt. eigenvalues -- 1.22346 1.22833 1.30249 1.30631 1.37142 Alpha virt. eigenvalues -- 1.42455 1.45102 1.48122 1.49426 1.49671 Alpha virt. eigenvalues -- 1.63602 1.71326 1.75550 1.75681 1.81636 Alpha virt. eigenvalues -- 1.85678 1.90183 1.91193 1.94769 1.97207 Alpha virt. eigenvalues -- 2.01486 2.04743 2.12518 2.14401 2.15301 Alpha virt. eigenvalues -- 2.26471 2.28132 2.32991 2.34337 2.53363 Alpha virt. eigenvalues -- 2.59346 2.59566 2.62617 2.65753 2.66444 Alpha virt. eigenvalues -- 2.74267 2.74383 2.97030 2.98392 3.12840 Alpha virt. eigenvalues -- 3.32494 3.94808 4.08211 4.10782 4.17403 Alpha virt. eigenvalues -- 4.30441 4.38741 4.67821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830618 0.374691 0.290229 -0.046275 -0.010535 0.003734 2 H 0.374691 0.529867 -0.044300 0.003734 -0.000204 -0.000274 3 O 0.290229 -0.044300 7.991598 0.290229 -0.027651 -0.044300 4 C -0.046275 0.003734 0.290229 4.830618 0.483729 0.374691 5 C -0.010535 -0.000204 -0.027651 0.483729 5.281190 -0.038769 6 H 0.003734 -0.000274 -0.044300 0.374691 -0.038769 0.529867 7 H -0.000104 0.000020 0.002690 -0.039094 0.344077 -0.003182 8 C -0.005111 0.001388 -0.021090 -0.005111 0.365479 0.001388 9 O 0.005093 -0.000059 0.000043 0.005093 -0.074451 -0.000059 10 C 0.483729 -0.038769 -0.027651 -0.010535 -0.115451 -0.000204 11 H -0.039094 -0.003182 0.002690 -0.000104 0.007315 0.000020 7 8 9 10 11 1 C -0.000104 -0.005111 0.005093 0.483729 -0.039094 2 H 0.000020 0.001388 -0.000059 -0.038769 -0.003182 3 O 0.002690 -0.021090 0.000043 -0.027651 0.002690 4 C -0.039094 -0.005111 0.005093 -0.010535 -0.000104 5 C 0.344077 0.365479 -0.074451 -0.115451 0.007315 6 H -0.003182 0.001388 -0.000059 -0.000204 0.000020 7 H 0.545074 -0.021026 0.000538 0.007315 -0.000110 8 C -0.021026 4.335814 0.553751 0.365479 -0.021026 9 O 0.000538 0.553751 8.099906 -0.074451 0.000538 10 C 0.007315 0.365479 -0.074451 5.281190 0.344077 11 H -0.000110 -0.021026 0.000538 0.344077 0.545074 Mulliken atomic charges: 1 1 C 0.113024 2 H 0.177088 3 O -0.412489 4 C 0.113024 5 C -0.214730 6 H 0.177088 7 H 0.163801 8 C 0.450063 9 O -0.515943 10 C -0.214730 11 H 0.163801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290112 2 H 0.000000 3 O -0.412489 4 C 0.290112 5 C -0.050928 6 H 0.000000 7 H 0.000000 8 C 0.450063 9 O -0.515943 10 C -0.050928 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.463559 2 H 0.050794 3 O -0.678864 4 C 0.463560 5 C -0.280313 6 H 0.050793 7 H 0.055839 8 C 0.836841 9 O -0.737735 10 C -0.280312 11 H 0.055839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514353 2 H 0.000000 3 O -0.678864 4 C 0.514353 5 C -0.224474 6 H 0.000000 7 H 0.000000 8 C 0.836841 9 O -0.737735 10 C -0.224473 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7853 Y= 0.0000 Z= -0.1054 Tot= 3.7868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3875 YY= -31.2937 ZZ= -40.2526 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7429 YY= 8.3509 ZZ= -0.6080 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4904 YYY= 0.0000 ZZZ= -0.1241 XYY= 5.3667 XXY= 0.0000 XXZ= -0.2048 XZZ= -0.9382 YZZ= 0.0000 YYZ= -0.1571 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.8702 YYYY= -243.6901 ZZZZ= -37.3283 XXXY= 0.0000 XXXZ= 0.0733 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0049 ZZZY= 0.0000 XXYY= -102.0099 XXZZ= -80.2228 YYZZ= -57.9099 XXYZ= 0.0000 YYXZ= -0.0449 ZZXY= 0.0000 N-N= 2.737196536005D+02 E-N=-1.348706825387D+03 KE= 3.402598168922D+02 Exact polarizability: 74.768 0.000 58.102 0.013 0.000 21.917 Approx polarizability: 157.575 0.000 80.141 0.048 0.000 32.892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074922 0.000001676 -0.000057757 2 1 0.000022070 0.000078088 -0.000257288 3 8 0.000187331 -0.000000171 0.000264416 4 6 -0.000075170 -0.000001424 -0.000057059 5 6 -0.000043735 -0.000104375 0.000329470 6 1 0.000022119 -0.000078101 -0.000257477 7 1 0.000039485 0.000026575 -0.000239194 8 6 -0.000299167 0.000000153 -0.000573166 9 8 0.000226418 -0.000000040 0.000757592 10 6 -0.000043979 0.000104283 0.000329448 11 1 0.000039550 -0.000026664 -0.000238985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757592 RMS 0.000225182 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7196536005 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 273.7196536005 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) = -343.351673903 A.U. after 8 cycles Convg = 0.8569D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24431 -19.11280 -10.28020 -10.28019 -10.26857 Alpha occ. eigenvalues -- -10.20567 -10.20567 -1.13200 -1.01357 -0.80910 Alpha occ. eigenvalues -- -0.80851 -0.67890 -0.63221 -0.54455 -0.52968 Alpha occ. eigenvalues -- -0.49380 -0.47408 -0.46856 -0.41585 -0.39845 Alpha occ. eigenvalues -- -0.38380 -0.37744 -0.29910 -0.25183 -0.23865 Alpha virt. eigenvalues -- -0.03938 -0.02051 0.09343 0.11165 0.11588 Alpha virt. eigenvalues -- 0.12984 0.15491 0.16564 0.23956 0.26565 Alpha virt. eigenvalues -- 0.32889 0.33687 0.42407 0.43490 0.48375 Alpha virt. eigenvalues -- 0.48845 0.52045 0.52413 0.55786 0.58047 Alpha virt. eigenvalues -- 0.58801 0.59852 0.63929 0.67428 0.67875 Alpha virt. eigenvalues -- 0.69457 0.78449 0.80376 0.83435 0.84519 Alpha virt. eigenvalues -- 0.88966 0.91613 0.92243 0.98604 1.02117 Alpha virt. eigenvalues -- 1.03337 1.04035 1.04573 1.09932 1.11949 Alpha virt. eigenvalues -- 1.22346 1.22833 1.30249 1.30630 1.37142 Alpha virt. eigenvalues -- 1.42455 1.45102 1.48122 1.49426 1.49672 Alpha virt. eigenvalues -- 1.63602 1.71326 1.75550 1.75681 1.81636 Alpha virt. eigenvalues -- 1.85678 1.90183 1.91193 1.94769 1.97208 Alpha virt. eigenvalues -- 2.01486 2.04743 2.12518 2.14401 2.15301 Alpha virt. eigenvalues -- 2.26471 2.28132 2.32991 2.34337 2.53363 Alpha virt. eigenvalues -- 2.59346 2.59566 2.62617 2.65753 2.66444 Alpha virt. eigenvalues -- 2.74267 2.74383 2.97030 2.98392 3.12840 Alpha virt. eigenvalues -- 3.32494 3.94808 4.08211 4.10782 4.17403 Alpha virt. eigenvalues -- 4.30441 4.38741 4.67821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830618 0.374691 0.290229 -0.046274 -0.010535 0.003734 2 H 0.374691 0.529866 -0.044300 0.003734 -0.000204 -0.000274 3 O 0.290229 -0.044300 7.991598 0.290229 -0.027651 -0.044300 4 C -0.046274 0.003734 0.290229 4.830618 0.483728 0.374691 5 C -0.010535 -0.000204 -0.027651 0.483728 5.281190 -0.038769 6 H 0.003734 -0.000274 -0.044300 0.374691 -0.038769 0.529866 7 H -0.000104 0.000020 0.002690 -0.039094 0.344077 -0.003182 8 C -0.005111 0.001388 -0.021090 -0.005111 0.365479 0.001388 9 O 0.005093 -0.000059 0.000043 0.005093 -0.074451 -0.000059 10 C 0.483729 -0.038769 -0.027651 -0.010535 -0.115452 -0.000204 11 H -0.039094 -0.003182 0.002690 -0.000104 0.007315 0.000020 7 8 9 10 11 1 C -0.000104 -0.005111 0.005093 0.483729 -0.039094 2 H 0.000020 0.001388 -0.000059 -0.038769 -0.003182 3 O 0.002690 -0.021090 0.000043 -0.027651 0.002690 4 C -0.039094 -0.005111 0.005093 -0.010535 -0.000104 5 C 0.344077 0.365479 -0.074451 -0.115452 0.007315 6 H -0.003182 0.001388 -0.000059 -0.000204 0.000020 7 H 0.545074 -0.021026 0.000538 0.007315 -0.000110 8 C -0.021026 4.335820 0.553751 0.365479 -0.021026 9 O 0.000538 0.553751 8.099905 -0.074451 0.000538 10 C 0.007315 0.365479 -0.074451 5.281190 0.344077 11 H -0.000110 -0.021026 0.000538 0.344077 0.545074 Mulliken atomic charges: 1 1 C 0.113024 2 H 0.177088 3 O -0.412488 4 C 0.113024 5 C -0.214728 6 H 0.177088 7 H 0.163801 8 C 0.450058 9 O -0.515941 10 C -0.214728 11 H 0.163801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290112 2 H 0.000000 3 O -0.412488 4 C 0.290112 5 C -0.050927 6 H 0.000000 7 H 0.000000 8 C 0.450058 9 O -0.515941 10 C -0.050927 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.463559 2 H 0.050794 3 O -0.678864 4 C 0.463559 5 C -0.280312 6 H 0.050794 7 H 0.055839 8 C 0.836838 9 O -0.737734 10 C -0.280312 11 H 0.055839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.514353 2 H 0.000000 3 O -0.678864 4 C 0.514353 5 C -0.224473 6 H 0.000000 7 H 0.000000 8 C 0.836838 9 O -0.737734 10 C -0.224473 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.7879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7853 Y= 0.0000 Z= 0.1052 Tot= 3.7867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3875 YY= -31.2937 ZZ= -40.2526 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7429 YY= 8.3509 ZZ= -0.6080 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4904 YYY= 0.0000 ZZZ= 0.1244 XYY= 5.3667 XXY= 0.0000 XXZ= 0.2042 XZZ= -0.9382 YZZ= 0.0000 YYZ= 0.1580 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.8700 YYYY= -243.6900 ZZZZ= -37.3283 XXXY= 0.0000 XXXZ= -0.0716 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0045 ZZZY= 0.0000 XXYY= -102.0099 XXZZ= -80.2228 YYZZ= -57.9099 XXYZ= 0.0000 YYXZ= 0.0454 ZZXY= 0.0000 N-N= 2.737196536005D+02 E-N=-1.348706827547D+03 KE= 3.402598175630D+02 Exact polarizability: 74.768 0.000 58.102 -0.013 0.000 21.917 Approx polarizability: 157.575 0.000 80.141 -0.050 0.000 32.892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074878 0.000001645 0.000058096 2 1 0.000022066 0.000078099 0.000258668 3 8 0.000187310 -0.000000174 -0.000267381 4 6 -0.000075127 -0.000001391 0.000058794 5 6 -0.000043760 -0.000104365 -0.000344601 6 1 0.000022115 -0.000078111 0.000258480 7 1 0.000039490 0.000026567 0.000238750 8 6 -0.000299099 0.000000150 0.000620471 9 8 0.000226333 -0.000000039 -0.000775614 10 6 -0.000044002 0.000104276 -0.000344623 11 1 0.000039554 -0.000026657 0.000238959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775614 RMS 0.000232287 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 5.8882406078D-06 Isotropic polarizability= 51.60 Bohr**3. 1 2 3 1 0.747681D+02 2 0.000000D+00 0.581050D+02 3 -0.120711D-03 0.168222D-04 0.219165D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.2560519409D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 1.1994240605D-03 Max difference in off-diagonal hyperpolarizabilities= 2.0607900225D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.895414D+02 K= 2 block: 1 2 1 -0.593027D-04 2 -0.563370D+02 -0.117173D-03 K= 3 block: 1 2 3 1 -0.256624D-02 2 0.145128D-04 -0.181159D-04 3 0.682777D+01 -0.231767D-05 -0.241205D-02 Full mass-weighted force constant matrix: Low frequencies --- -5.3003 -0.0013 -0.0007 -0.0006 12.3270 20.4897 Low frequencies --- 162.6346 400.8733 442.0246 Diagonal vibrational polarizability: 6.4320190 3.9535772 11.2124313 Diagonal vibrational hyperpolarizability: 31.9896459 -0.0000596 -0.0026080 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 -- 162.6328 400.8729 442.0246 Red. masses -- 6.7145 3.1121 2.7681 Frc consts -- 0.1046 0.2947 0.3187 IR Inten -- 6.8475 0.0000 12.8977 Raman Activ -- 0.3126 0.0007 1.5030 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 0.16 2 1 0.00 0.00 0.04 0.00 0.00 0.57 0.00 0.00 0.58 3 8 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.19 4 6 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 0.16 5 6 0.00 0.00 -0.33 0.00 0.00 0.23 0.00 0.00 -0.06 6 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 0.58 7 1 0.00 0.00 -0.53 0.00 0.00 0.29 0.00 0.00 0.31 8 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.21 9 8 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.09 10 6 0.00 0.00 -0.33 0.00 0.00 -0.23 0.00 0.00 -0.06 11 1 0.00 0.00 -0.53 0.00 0.00 -0.29 0.00 0.00 0.31 4 5 6 A A A Frequencies -- 455.7483 503.2064 646.7944 Red. masses -- 5.9678 9.9448 7.1182 Frc consts -- 0.7303 1.4837 1.7545 IR Inten -- 9.9845 0.4291 0.0445 Raman Activ -- 0.3728 2.8354 5.3817 Depolar (P) -- 0.7500 0.4271 0.7500 Depolar (U) -- 0.8571 0.5985 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.00 0.11 0.19 0.00 -0.29 0.25 0.00 2 1 -0.22 -0.13 0.00 -0.13 0.00 0.00 -0.31 0.24 0.00 3 8 0.00 -0.09 0.00 0.43 0.00 0.00 0.00 0.10 0.00 4 6 0.10 -0.03 0.00 0.11 -0.19 0.00 0.29 0.25 0.00 5 6 0.07 0.25 0.00 0.04 -0.23 0.00 0.28 -0.15 0.00 6 1 0.22 -0.13 0.00 -0.13 0.00 0.00 0.31 0.24 0.00 7 1 0.31 0.38 0.00 0.37 -0.05 0.00 0.08 -0.26 0.00 8 6 0.00 0.21 0.00 -0.37 0.00 0.00 0.00 -0.19 0.00 9 8 0.00 -0.42 0.00 -0.41 0.00 0.00 0.00 -0.10 0.00 10 6 -0.07 0.25 0.00 0.04 0.23 0.00 -0.28 -0.15 0.00 11 1 -0.31 0.38 0.00 0.37 0.05 0.00 -0.08 -0.26 0.00 7 8 9 A A A Frequencies -- 732.2398 813.9285 828.3802 Red. masses -- 3.0260 4.9188 1.2632 Frc consts -- 0.9559 1.9199 0.5107 IR Inten -- 0.0065 0.0652 0.0000 Raman Activ -- 4.1462 13.5506 9.5001 Depolar (P) -- 0.7500 0.1025 0.7500 Depolar (U) -- 0.8571 0.1860 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 -0.15 0.16 0.00 0.00 0.00 -0.09 2 1 0.00 0.00 0.07 -0.40 -0.02 0.00 0.00 0.00 0.43 3 8 0.00 0.00 0.15 0.09 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.17 -0.15 -0.16 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.10 -0.10 -0.25 0.00 0.00 0.00 0.05 6 1 0.00 0.00 0.07 -0.40 0.02 0.00 0.00 0.00 -0.43 7 1 0.00 0.00 0.64 -0.24 -0.34 0.00 0.00 0.00 -0.55 8 6 0.00 0.00 -0.27 0.17 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.06 0.23 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.10 -0.10 0.25 0.00 0.00 0.00 -0.05 11 1 0.00 0.00 0.64 -0.24 0.34 0.00 0.00 0.00 0.55 10 11 12 A A A Frequencies -- 865.0526 938.4483 966.2059 Red. masses -- 2.0018 6.0345 1.2486 Frc consts -- 0.8826 3.1312 0.6867 IR Inten -- 68.6452 83.1772 0.0001 Raman Activ -- 0.3451 4.9869 0.0021 Depolar (P) -- 0.7500 0.1472 0.7500 Depolar (U) -- 0.8571 0.2566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.09 -0.13 0.00 0.00 0.00 -0.08 2 1 0.00 0.00 0.48 -0.24 -0.25 0.00 0.00 0.00 0.54 3 8 0.00 0.00 0.03 0.42 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.07 -0.09 0.13 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 -0.11 -0.17 0.22 0.00 0.00 0.00 0.07 6 1 0.00 0.00 0.48 -0.24 0.25 0.00 0.00 0.00 0.54 7 1 0.00 0.00 0.48 -0.41 0.11 0.00 0.00 0.00 -0.45 8 6 0.00 0.00 0.23 0.02 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 -0.11 -0.17 -0.22 0.00 0.00 0.00 0.07 11 1 0.00 0.00 0.48 -0.41 -0.11 0.00 0.00 0.00 -0.45 13 14 15 A A A Frequencies -- 966.8022 1025.9982 1045.9354 Red. masses -- 1.3036 2.5152 2.2546 Frc consts -- 0.7179 1.5600 1.4532 IR Inten -- 0.0000 2.2330 5.2942 Raman Activ -- 0.0622 11.2191 2.6025 Depolar (P) -- 0.7500 0.1960 0.7500 Depolar (U) -- 0.8571 0.3278 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.07 0.21 0.00 0.01 -0.10 0.00 2 1 0.00 0.00 -0.51 -0.07 0.22 0.00 0.35 0.16 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.18 0.00 4 6 0.00 0.00 -0.08 -0.07 -0.21 0.00 -0.01 -0.10 0.00 5 6 0.00 0.00 0.08 -0.01 0.14 0.00 0.06 -0.10 0.00 6 1 0.00 0.00 0.51 -0.07 -0.22 0.00 -0.35 0.16 0.00 7 1 0.00 0.00 -0.47 0.48 0.39 0.00 0.53 0.13 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.13 0.00 9 8 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 0.00 10 6 0.00 0.00 -0.08 -0.01 -0.14 0.00 -0.06 -0.10 0.00 11 1 0.00 0.00 0.47 0.48 -0.39 0.00 -0.53 0.13 0.00 16 17 18 A A A Frequencies -- 1226.9840 1239.9707 1349.4063 Red. masses -- 1.2660 1.7204 1.9774 Frc consts -- 1.1229 1.5585 2.1214 IR Inten -- 9.2993 0.0428 112.1003 Raman Activ -- 13.2388 0.0373 1.4536 Depolar (P) -- 0.6313 0.7500 0.7500 Depolar (U) -- 0.7740 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.00 -0.06 -0.06 0.00 -0.02 -0.09 0.00 2 1 -0.37 -0.34 0.00 0.00 -0.01 0.00 -0.50 -0.46 0.00 3 8 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.20 0.00 4 6 -0.04 0.09 0.00 0.06 -0.06 0.00 0.02 -0.09 0.00 5 6 0.03 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 6 1 -0.37 0.34 0.00 0.00 -0.01 0.00 0.50 -0.46 0.00 7 1 0.45 0.18 0.00 -0.59 -0.35 0.00 -0.01 0.04 0.00 8 6 -0.01 0.00 0.00 0.00 0.21 0.00 0.00 -0.11 0.00 9 8 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 10 6 0.03 0.04 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 11 1 0.45 -0.18 0.00 0.59 -0.35 0.00 0.01 0.04 0.00 19 20 21 A A A Frequencies -- 1434.7143 1437.7893 1628.2303 Red. masses -- 2.4549 1.5561 6.1044 Frc consts -- 2.9772 1.8954 9.5352 IR Inten -- 62.6050 1.0729 2.1921 Raman Activ -- 0.9434 2.8518 5.0075 Depolar (P) -- 0.7500 0.3144 0.7500 Depolar (U) -- 0.8571 0.4784 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.00 0.03 0.08 0.00 0.34 0.04 0.00 2 1 -0.50 -0.32 0.00 -0.49 -0.31 0.00 -0.11 -0.39 0.00 3 8 0.00 -0.05 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 4 6 -0.04 0.11 0.00 0.03 -0.08 0.00 -0.34 0.04 0.00 5 6 -0.09 -0.15 0.00 0.10 0.07 0.00 0.34 0.03 0.00 6 1 0.50 -0.32 0.00 -0.49 0.31 0.00 0.11 -0.39 0.00 7 1 0.29 0.04 0.00 -0.34 -0.15 0.00 -0.17 -0.28 0.00 8 6 0.00 0.20 0.00 0.02 0.00 0.00 0.00 0.03 0.00 9 8 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.03 0.00 10 6 0.09 -0.15 0.00 0.10 -0.07 0.00 -0.34 0.03 0.00 11 1 -0.29 0.04 0.00 -0.34 0.15 0.00 0.17 -0.28 0.00 22 23 24 A A A Frequencies -- 1692.8015 1765.5723 3230.3510 Red. masses -- 6.1056 9.4245 1.0874 Frc consts -- 10.3084 17.3093 6.6854 IR Inten -- 13.5110 401.5928 0.3614 Raman Activ -- 18.0363 45.7905 119.3451 Depolar (P) -- 0.3467 0.2122 0.7500 Depolar (U) -- 0.5149 0.3501 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.00 0.12 0.03 0.00 0.02 -0.02 0.00 2 1 -0.23 -0.43 0.00 -0.06 -0.14 0.00 -0.23 0.30 0.00 3 8 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 6 0.32 -0.07 0.00 0.12 -0.03 0.00 -0.02 -0.02 0.00 5 6 -0.28 -0.01 0.00 -0.20 -0.02 0.00 -0.02 0.05 0.00 6 1 -0.23 0.43 0.00 -0.06 0.14 0.00 0.24 0.30 0.00 7 1 0.02 0.20 0.00 0.27 0.22 0.00 0.27 -0.53 0.00 8 6 -0.19 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 9 8 0.18 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 10 6 -0.28 0.01 0.00 -0.20 0.02 0.00 0.02 0.05 0.00 11 1 0.02 -0.20 0.00 0.27 -0.22 0.00 -0.27 -0.52 0.00 25 26 27 A A A Frequencies -- 3230.3897 3249.1478 3252.3278 Red. masses -- 1.0889 1.0989 1.1012 Frc consts -- 6.6947 6.8349 6.8627 IR Inten -- 1.5078 10.8631 2.7912 Raman Activ -- 29.5684 23.3680 251.6993 Depolar (P) -- 0.4333 0.7500 0.1292 Depolar (U) -- 0.6046 0.8571 0.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 -0.04 0.00 0.04 -0.04 0.00 2 1 -0.22 0.28 0.00 -0.37 0.46 0.00 -0.38 0.48 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.00 -0.04 -0.04 0.00 0.04 0.04 0.00 5 6 0.02 -0.05 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 6 1 -0.22 -0.28 0.00 0.37 0.46 0.00 -0.38 -0.48 0.00 7 1 -0.28 0.54 0.00 -0.18 0.34 0.00 0.17 -0.31 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.05 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 11 1 -0.28 -0.54 0.00 0.18 0.34 0.00 0.17 0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 96.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 308.37966 667.83908 976.21874 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28087 0.12969 0.08872 Rotational constants (GHZ): 5.85234 2.70236 1.84871 Zero-point vibrational energy 212528.3 (Joules/Mol) 50.79548 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.99 576.77 635.97 655.72 724.00 (Kelvin) 930.59 1053.53 1171.06 1191.85 1244.62 1350.22 1390.15 1391.01 1476.18 1504.87 1765.35 1784.04 1941.49 2064.23 2068.66 2342.66 2435.56 2540.26 4647.75 4647.80 4674.79 4679.37 Zero-point correction= 0.080948 (Hartree/Particle) Thermal correction to Energy= 0.086157 Thermal correction to Enthalpy= 0.087102 Thermal correction to Gibbs Free Energy= 0.051966 Sum of electronic and zero-point Energies= -343.270687 Sum of electronic and thermal Energies= -343.265477 Sum of electronic and thermal Enthalpies= -343.264533 Sum of electronic and thermal Free Energies= -343.299669 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.065 19.528 73.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.597 Rotational 0.889 2.981 26.800 Vibrational 52.287 13.566 7.552 Vibration 1 0.623 1.888 2.519 Vibration 2 0.767 1.468 0.959 Vibration 3 0.802 1.378 0.820 Vibration 4 0.814 1.348 0.779 Vibration 5 0.859 1.243 0.650 Q Log10(Q) Ln(Q) Total Bot 0.125107D-23 -23.902718 -55.038043 Total V=0 0.214084D+14 13.330584 30.694805 Vib (Bot) 0.210755D-36 -36.676222 -84.450123 Vib (Bot) 1 0.124207D+01 0.094145 0.216776 Vib (Bot) 2 0.444336D+00 -0.352288 -0.811173 Vib (Bot) 3 0.390458D+00 -0.408425 -0.940434 Vib (Bot) 4 0.374516D+00 -0.426530 -0.982122 Vib (Bot) 5 0.325681D+00 -0.487207 -1.121836 Vib (V=0) 0.360645D+01 0.557080 1.282725 Vib (V=0) 1 0.183893D+01 0.264565 0.609183 Vib (V=0) 2 0.116891D+01 0.067779 0.156068 Vib (V=0) 3 0.113440D+01 0.054765 0.126100 Vib (V=0) 4 0.112471D+01 0.051040 0.117525 Vib (V=0) 5 0.109671D+01 0.040094 0.092319 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369833D+08 7.568005 17.425976 Rotational 0.160509D+06 5.205499 11.986104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055745 0.000000171 -0.000051564 2 1 0.000068460 0.000000688 -0.000044507 3 8 0.000140320 -0.000001485 0.000124944 4 6 -0.000057768 0.000000869 -0.000049662 5 6 -0.000101787 -0.000007564 0.000049446 6 1 -0.000036137 0.000000502 0.000073252 7 1 0.000046938 -0.000000223 0.000007056 8 6 -0.000223701 0.000023659 -0.000199023 9 8 0.000169997 -0.000009015 0.000151143 10 6 0.000036916 -0.000007589 -0.000106980 11 1 0.000012505 -0.000000013 0.000045896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223701 RMS 0.000083936 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000056( 1) 0.000000( 12) -0.000052( 23) 2 H 0.000068( 2) 0.000001( 13) -0.000045( 24) 3 O 0.000140( 3) -0.000001( 14) 0.000125( 25) 4 C -0.000058( 4) 0.000001( 15) -0.000050( 26) 5 C -0.000102( 5) -0.000008( 16) 0.000049( 27) 6 H -0.000036( 6) 0.000001( 17) 0.000073( 28) 7 H 0.000047( 7) 0.000000( 18) 0.000007( 29) 8 C -0.000224( 8) 0.000024( 19) -0.000199( 30) 9 O 0.000170( 9) -0.000009( 20) 0.000151( 31) 10 C 0.000037( 10) -0.000008( 21) -0.000107( 32) 11 H 0.000013( 11) 0.000000( 22) 0.000046( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000223701 RMS 0.000083936 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 --- 0.00686 0.01501 0.02193 0.04450 0.04729 Eigenvalues --- 0.06551 0.06602 0.06809 0.06917 0.10318 Eigenvalues --- 0.11244 0.17901 0.19432 0.19692 0.21405 Eigenvalues --- 0.26476 0.29528 0.40967 0.58567 0.64951 Eigenvalues --- 0.78923 0.83294 1.00346 1.07745 1.36371 Eigenvalues --- 1.44361 1.55169 Angle between quadratic step and forces= 58.83 degrees. Linear search not attempted -- first point. TrRot= -0.000099 0.000006 -0.000088 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03322 -0.00006 0.00000 0.00020 0.00010 0.03333 Y1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z1 2.97398 -0.00005 0.00000 -0.00038 -0.00047 2.97351 X2 -0.09598 0.00007 0.00000 0.00060 0.00050 -0.09547 Y2 0.00008 0.00000 0.00000 -0.00005 -0.00004 0.00004 Z2 5.01814 -0.00004 0.00000 -0.00047 -0.00056 5.01758 X3 2.48745 0.00014 0.00000 0.00048 0.00038 2.48783 Y3 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 Z3 2.21079 0.00012 0.00000 0.00043 0.00034 2.21113 X4 2.95732 -0.00006 0.00000 -0.00035 -0.00045 2.95687 Y4 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00004 Z4 -0.31604 -0.00005 0.00000 0.00025 0.00016 -0.31589 X5 1.13324 -0.00010 0.00000 -0.00039 -0.00049 1.13275 Y5 -0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00002 Z5 -2.08771 0.00005 0.00000 0.00023 0.00014 -2.08757 X6 4.97219 -0.00004 0.00000 -0.00040 -0.00050 4.97170 Y6 -0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00008 Z6 -0.68427 0.00007 0.00000 0.00066 0.00057 -0.68370 X7 1.63019 0.00005 0.00000 0.00102 0.00092 1.63110 Y7 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00004 Z7 -4.07579 0.00001 0.00000 0.00055 0.00046 -4.07533 X8 -1.55474 -0.00022 0.00000 -0.00059 -0.00069 -1.55543 Y8 -0.00009 0.00002 0.00000 0.00012 0.00012 0.00003 Z8 -1.38182 -0.00020 0.00000 -0.00052 -0.00061 -1.38243 X9 -3.29029 0.00017 0.00000 -0.00033 -0.00043 -3.29072 Y9 0.00012 -0.00001 0.00000 -0.00007 -0.00007 0.00005 Z9 -2.92434 0.00015 0.00000 -0.00029 -0.00038 -2.92472 X10 -1.94028 0.00004 0.00000 0.00018 0.00008 -1.94019 Y10 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00005 Z10 1.37044 -0.00011 0.00000 -0.00041 -0.00050 1.36993 X11 -3.85629 0.00001 0.00000 0.00066 0.00056 -3.85573 Y11 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 Z11 2.09727 0.00005 0.00000 0.00095 0.00086 2.09813 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-3.026296D-07 Optimization completed. -- Stationary point found. 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114,-0.00003692,0.00000759,0.00010698,-0.00001251,0.00000001,-0.000045 90|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 30 minutes 55.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 21:17:49 2010.