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= 1484. 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; -------- 4H-Pyran -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24449 -0.00006 1.34427 H -0.32884 -0.00007 2.42507 O 1.07782 0.00002 0.96364 C 1.30862 0.00014 -0.39287 C 0.35927 0.0001 -1.32905 H 2.37327 0.00027 -0.59722 H 0.66839 0.00022 -2.37029 C -1.11351 -0.0001 -0.99555 H -1.6147 -0.87448 -1.44373 H -1.61493 0.87414 -1.44375 C -1.28069 -0.0001 0.50524 H -2.28097 -0.00015 0.92854 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 -0.244492 -0.000056 1.344273 2 1 0 -0.328839 -0.000065 2.425071 3 8 0 1.077823 0.000022 0.963639 4 6 0 1.308624 0.000137 -0.392875 5 6 0 0.359270 0.000100 -1.329045 6 1 0 2.373275 0.000271 -0.597220 7 1 0 0.668386 0.000218 -2.370289 8 6 0 -1.113511 -0.000097 -0.995547 9 1 0 -1.614696 -0.874482 -1.443734 10 1 0 -1.614934 0.874140 -1.443753 11 6 0 -1.280692 -0.000104 0.505238 12 1 0 -2.280969 -0.000150 0.928542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084084 0.000000 3 O 1.376008 2.028418 0.000000 4 C 2.330204 3.259156 1.376008 0.000000 5 C 2.740650 3.816659 2.402649 1.333300 0.000000 6 H 3.259156 4.054092 2.028417 1.084084 2.142845 7 H 3.825090 4.897952 3.358975 2.078478 1.086158 8 C 2.495987 3.509464 2.939448 2.495987 1.510068 9 H 3.227238 4.169614 3.716162 3.227238 2.162079 10 H 3.227293 4.169661 3.716256 3.227293 2.162079 11 C 1.333300 2.142844 2.402649 2.740650 2.460502 12 H 2.078478 2.459759 3.358975 3.825090 3.473839 6 7 8 9 10 6 H 0.000000 7 H 2.459760 0.000000 8 C 3.509465 2.250572 0.000000 9 H 4.169615 2.614587 1.102999 0.000000 10 H 4.169662 2.614529 1.102997 1.748622 0.000000 11 C 3.816659 3.473839 1.510068 2.162080 2.162079 12 H 4.897952 4.425039 2.250572 2.614587 2.614529 11 12 11 C 0.000000 12 H 1.086158 0.000000 Stoichiometry C5H6O Framework group C1[X(C5H6O)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713712 1.165102 -0.000012 2 1 0 1.371200 2.027046 -0.000046 3 8 0 1.445788 0.000000 0.000038 4 6 0 0.713711 -1.165102 -0.000011 5 6 0 -0.617996 -1.230251 -0.000024 6 1 0 1.371200 -2.027046 -0.000046 7 1 0 -1.081557 -2.212519 -0.000079 8 6 0 -1.493660 0.000000 0.000035 9 1 0 -2.166049 0.000000 0.874392 10 1 0 -2.166167 0.000000 -0.874230 11 6 0 -0.617996 1.230251 -0.000024 12 1 0 -1.081555 2.212520 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7044668 5.1268302 2.7453227 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.348720206856 2.201723110910 -0.000021754450 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 1.348720206856 2.201723110910 -0.000021754450 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 1.348720206856 2.201723110910 -0.000021754450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.348720206856 2.201723110910 -0.000021754450 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.591193315605 3.830560898872 -0.000087044011 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 2.591193315605 3.830560898872 -0.000087044011 0.1612777588D+00 0.1000000000D+01 Atom O3 Shell 7 S 6 bf 18 - 18 2.732143385936 0.000000000000 0.000071357912 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 2.732143385936 0.000000000000 0.000071357912 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 2.732143385936 0.000000000000 0.000071357912 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 10 D 1 bf 27 - 32 2.732143385936 0.000000000000 0.000071357912 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.348718328393 -2.201724424720 -0.000021435520 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 1.348718328393 -2.201724424720 -0.000021435520 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 1.348718328393 -2.201724424720 -0.000021435520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.348718328393 -2.201724424720 -0.000021435520 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.167844031004 -2.324837020371 -0.000045188237 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 -1.167844031004 -2.324837020371 -0.000045188237 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 -1.167844031004 -2.324837020371 -0.000045188237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.167844031004 -2.324837020371 -0.000045188237 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.591192313757 -3.830561821201 -0.000086795290 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 2.591192313757 -3.830561821201 -0.000086795290 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.043847467125 -4.181055404195 -0.000149110484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.043847467125 -4.181055404195 -0.000149110484 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -2.822609031802 0.000000000000 0.000065648158 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 -2.822609031802 0.000000000000 0.000065648158 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 -2.822609031802 0.000000000000 0.000065648158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -2.822609031802 0.000000000000 0.000065648158 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.093238771016 0.000000000000 1.652361692021 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.093238771016 0.000000000000 1.652361692021 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.093461727991 0.000000000000 -1.652054798293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.093461727991 0.000000000000 -1.652054798293 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.167842340735 2.324837722595 -0.000045028640 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.167842340735 2.324837722595 -0.000045028640 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.167842340735 2.324837722595 -0.000045028640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.167842340735 2.324837722595 -0.000045028640 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.043843540956 4.181057120039 -0.000148255103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.043843540956 4.181057120039 -0.000148255103 0.1612777588D+00 0.1000000000D+01 There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -269.316509852 A.U. after 13 cycles Convg = 0.9728D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 23 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 48.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18905 -10.23714 -10.23713 -10.19654 -10.18245 Alpha occ. eigenvalues -- -10.18245 -1.07575 -0.80156 -0.76797 -0.65896 Alpha occ. eigenvalues -- -0.63492 -0.52901 -0.47903 -0.47640 -0.43938 Alpha occ. eigenvalues -- -0.43325 -0.40341 -0.39960 -0.34360 -0.33813 Alpha occ. eigenvalues -- -0.26822 -0.20449 Alpha virt. eigenvalues -- 0.01365 0.06544 0.09933 0.13294 0.13602 Alpha virt. eigenvalues -- 0.16311 0.17216 0.17375 0.18217 0.23407 Alpha virt. eigenvalues -- 0.28922 0.30729 0.42692 0.43904 0.50942 Alpha virt. eigenvalues -- 0.51544 0.54209 0.57053 0.58580 0.59185 Alpha virt. eigenvalues -- 0.60256 0.63771 0.64307 0.66291 0.67521 Alpha virt. eigenvalues -- 0.74145 0.75258 0.83645 0.85138 0.86101 Alpha virt. eigenvalues -- 0.87089 0.88785 0.92944 0.93572 1.03673 Alpha virt. eigenvalues -- 1.05241 1.05774 1.09544 1.11312 1.13799 Alpha virt. eigenvalues -- 1.26802 1.32715 1.43548 1.43740 1.50006 Alpha virt. eigenvalues -- 1.52170 1.52364 1.52634 1.69912 1.76099 Alpha virt. eigenvalues -- 1.78738 1.80114 1.90344 1.94984 1.96063 Alpha virt. eigenvalues -- 1.98207 2.11729 2.12007 2.16874 2.19421 Alpha virt. eigenvalues -- 2.20761 2.27707 2.35375 2.42018 2.43363 Alpha virt. eigenvalues -- 2.56179 2.56595 2.63948 2.66483 2.71997 Alpha virt. eigenvalues -- 2.74252 2.76359 3.07415 3.25502 4.07391 Alpha virt. eigenvalues -- 4.14537 4.16870 4.30070 4.33846 4.57182 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18905 -10.23714 -10.23713 -10.19654 -10.18245 1 1 C 1S -0.00001 -0.69762 0.70635 -0.00005 -0.00412 2 2S 0.00024 -0.03465 0.03442 -0.00013 -0.00056 3 2PX 0.00025 -0.00039 0.00051 0.00008 0.00026 4 2PY -0.00035 0.00091 -0.00078 0.00005 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00141 0.01003 -0.00583 -0.00066 0.00448 7 3PX -0.00125 -0.00389 -0.00015 0.00002 -0.00203 8 3PY 0.00165 -0.00072 -0.00223 0.00103 -0.00145 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 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4ZZ 0.00000 0.00000 0.00007 0.00000 0.00007 98 4XY 0.00000 0.00003 0.00003 0.00003 0.00003 99 4XZ -0.00004 0.00004 0.00022 0.00004 0.00022 100 4YZ 0.00000 0.00002 0.00008 0.00002 0.00008 101 12 H 1S 0.00000 0.00000 -0.00019 0.00000 -0.00019 102 2S 0.00000 -0.00016 -0.00040 -0.00016 -0.00040 86 87 88 89 90 86 11 C 1S 2.05239 87 2S -0.01333 0.31933 88 2PX 0.00000 0.00000 0.41163 89 2PY 0.00000 0.00000 0.00000 0.40562 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.36119 91 3S -0.03042 0.21016 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.07592 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.07131 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.15148 95 4XX -0.00140 -0.00127 0.00000 0.00000 0.00000 96 4YY -0.00160 0.00159 0.00000 0.00000 0.00000 97 4ZZ -0.00088 -0.01150 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00203 0.03216 0.01846 0.07939 0.00000 102 2S -0.00144 0.01586 0.01058 0.05133 0.00000 91 92 93 94 95 91 3S 0.23635 92 3PX 0.00000 0.05530 93 3PY 0.00000 0.00000 0.04531 94 3PZ 0.00000 0.00000 0.00000 0.20085 95 4XX -0.00070 0.00000 0.00000 0.00000 0.00096 96 4YY 0.00159 0.00000 0.00000 0.00000 -0.00023 97 4ZZ -0.00750 0.00000 0.00000 0.00000 0.00006 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.03737 0.00895 0.03761 0.00000 -0.00106 102 2S 0.01821 0.00722 0.03590 0.00000 -0.00185 96 97 98 99 100 96 4YY 0.00151 97 4ZZ -0.00001 0.00096 98 4XY 0.00000 0.00000 0.00123 99 4XZ 0.00000 0.00000 0.00000 0.00091 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 101 12 H 1S 0.00469 -0.00074 0.00252 0.00000 0.00000 102 2S 0.00426 -0.00085 0.00054 0.00000 0.00000 101 102 101 12 H 1S 0.21494 102 2S 0.11013 0.14745 Gross orbital populations: 1 1 1 C 1S 1.99176 2 2S 0.71244 3 2PX 0.77341 4 2PY 0.63755 5 2PZ 0.60709 6 3S 0.43384 7 3PX 0.15133 8 3PY 0.12698 9 3PZ 0.41654 10 4XX 0.00585 11 4YY 0.00967 12 4ZZ -0.02672 13 4XY 0.02679 14 4XZ 0.01073 15 4YZ 0.00680 16 2 H 1S 0.53411 17 2S 0.31823 18 3 O 1S 1.99220 19 2S 0.90044 20 2PX 1.01289 21 2PY 0.83010 22 2PZ 1.08690 23 3S 0.97985 24 3PX 0.59868 25 3PY 0.36721 26 3PZ 0.67053 27 4XX -0.00575 28 4YY 0.01411 29 4ZZ -0.01288 30 4XY 0.01253 31 4XZ 0.00421 32 4YZ 0.00525 33 4 C 1S 1.99176 34 2S 0.71244 35 2PX 0.77341 36 2PY 0.63755 37 2PZ 0.60709 38 3S 0.43384 39 3PX 0.15133 40 3PY 0.12698 41 3PZ 0.41654 42 4XX 0.00585 43 4YY 0.00967 44 4ZZ -0.02672 45 4XY 0.02679 46 4XZ 0.01073 47 4YZ 0.00680 48 5 C 1S 1.99180 49 2S 0.69783 50 2PX 0.75178 51 2PY 0.72407 52 2PZ 0.60576 53 3S 0.52702 54 3PX 0.17177 55 3PY 0.22465 56 3PZ 0.46147 57 4XX 0.00336 58 4YY 0.01118 59 4ZZ -0.02485 60 4XY 0.01102 61 4XZ 0.00732 62 4YZ 0.00149 63 6 H 1S 0.53411 64 2S 0.31823 65 7 H 1S 0.52971 66 2S 0.33821 67 8 C 1S 1.99208 68 2S 0.68023 69 2PX 0.71028 70 2PY 0.69033 71 2PZ 0.71898 72 3S 0.58654 73 3PX 0.31240 74 3PY 0.24906 75 3PZ 0.33556 76 4XX -0.00015 77 4YY -0.00433 78 4ZZ 0.00423 79 4XY 0.00995 80 4XZ 0.01637 81 4YZ 0.00343 82 9 H 1S 0.52828 83 2S 0.32112 84 10 H 1S 0.52828 85 2S 0.32112 86 11 C 1S 1.99180 87 2S 0.69783 88 2PX 0.75178 89 2PY 0.72407 90 2PZ 0.60576 91 3S 0.52702 92 3PX 0.17177 93 3PY 0.22465 94 3PZ 0.46147 95 4XX 0.00336 96 4YY 0.01118 97 4ZZ -0.02485 98 4XY 0.01102 99 4XZ 0.00732 100 4YZ 0.00149 101 12 H 1S 0.52971 102 2S 0.33821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688631 0.381472 0.280194 -0.040628 -0.017465 0.004325 2 H 0.381472 0.569431 -0.046557 0.004325 -0.000111 -0.000248 3 O 0.280194 -0.046557 8.070100 0.280194 -0.032882 -0.046557 4 C -0.040628 0.004325 0.280194 4.688632 0.656202 0.381472 5 C -0.017465 -0.000111 -0.032882 0.656202 4.980242 -0.055897 6 H 0.004325 -0.000248 -0.046557 0.381472 -0.055897 0.569430 7 H 0.000686 0.000015 0.002883 -0.031017 0.357118 -0.004505 8 C -0.036827 0.004671 -0.022087 -0.036827 0.365793 0.004671 9 H -0.000752 -0.000128 0.000479 -0.000752 -0.037613 -0.000128 10 H -0.000750 -0.000128 0.000479 -0.000750 -0.037611 -0.000128 11 C 0.656202 -0.055897 -0.032882 -0.017465 -0.015730 -0.000111 12 H -0.031017 -0.004505 0.002883 0.000686 0.003625 0.000015 7 8 9 10 11 12 1 C 0.000686 -0.036827 -0.000752 -0.000750 0.656202 -0.031017 2 H 0.000015 0.004671 -0.000128 -0.000128 -0.055897 -0.004505 3 O 0.002883 -0.022087 0.000479 0.000479 -0.032882 0.002883 4 C -0.031017 -0.036827 -0.000752 -0.000750 -0.017465 0.000686 5 C 0.357118 0.365793 -0.037613 -0.037611 -0.015730 0.003625 6 H -0.004505 0.004671 -0.000128 -0.000128 -0.000111 0.000015 7 H 0.582647 -0.041891 -0.000755 -0.000757 0.003625 -0.000130 8 C -0.041891 5.008658 0.367444 0.367442 0.365793 -0.041891 9 H -0.000755 0.367444 0.612239 -0.052266 -0.037613 -0.000755 10 H -0.000757 0.367442 -0.052266 0.612239 -0.037611 -0.000757 11 C 0.003625 0.365793 -0.037613 -0.037611 4.980243 0.357118 12 H -0.000130 -0.041891 -0.000755 -0.000757 0.357118 0.582647 Mulliken atomic charges: 1 1 C 0.115928 2 H 0.147660 3 O -0.456246 4 C 0.115928 5 C -0.165671 6 H 0.147660 7 H 0.132081 8 C -0.304948 9 H 0.150602 10 H 0.150599 11 C -0.165672 12 H 0.132081 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.263588 2 H 0.000000 3 O -0.456246 4 C 0.263588 5 C -0.033591 6 H 0.000000 7 H 0.000000 8 C -0.003748 9 H 0.000000 10 H 0.000000 11 C -0.033591 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.441954 2 H 0.028897 3 O -0.776736 4 C 0.441953 5 C -0.138069 6 H 0.028898 7 H 0.017384 8 C 0.200908 9 H -0.062253 10 H -0.062249 11 C -0.138070 12 H 0.017384 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.470851 2 H 0.000000 3 O -0.776736 4 C 0.470850 5 C -0.120686 6 H 0.000000 7 H 0.000000 8 C 0.076407 9 H 0.000000 10 H 0.000000 11 C -0.120686 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.1198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8228 Y= 0.0000 Z= -0.0001 Tot= 0.8228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5527 YY= -30.7389 ZZ= -37.3524 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3380 YY= 3.4757 ZZ= -3.1377 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6944 YYY= 0.0000 ZZZ= 0.0005 XYY= 5.5912 XXY= 0.0000 XXZ= -0.0003 XZZ= 1.4782 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.3430 YYYY= -259.8189 ZZZZ= -43.5579 XXXY= 0.0000 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -83.1016 XXZZ= -54.6268 YYZZ= -60.8999 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.221062078509D+02 E-N=-1.070602814142D+03 KE= 2.667749029726D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18905 29.02465 2 (A)--O -10.23714 15.88312 3 (A)--O -10.23713 15.88143 4 (A)--O -10.19654 15.88529 5 (A)--O -10.18245 15.88050 6 (A)--O -10.18245 15.87982 7 (A)--O -1.07575 2.53943 8 (A)--O -0.80156 1.55255 9 (A)--O -0.76797 1.73774 10 (A)--O -0.65896 1.59671 11 (A)--O -0.63492 1.70096 12 (A)--O -0.52901 1.11981 13 (A)--O -0.47903 1.58625 14 (A)--O -0.47640 1.43835 15 (A)--O -0.43938 1.21135 16 (A)--O -0.43325 1.27399 17 (A)--O -0.40341 1.56468 18 (A)--O -0.39960 1.49641 19 (A)--O -0.34360 1.40348 20 (A)--O -0.33813 1.99624 21 (A)--O -0.26822 1.15334 22 (A)--O -0.20449 1.58135 23 (A)--V 0.01365 1.36731 24 (A)--V 0.06544 1.67866 25 (A)--V 0.09933 1.07044 26 (A)--V 0.13294 1.53512 27 (A)--V 0.13602 1.01162 28 (A)--V 0.16311 1.41998 29 (A)--V 0.17216 1.31235 30 (A)--V 0.17375 1.27459 31 (A)--V 0.18217 1.03574 32 (A)--V 0.23407 1.92277 33 (A)--V 0.28922 1.54939 34 (A)--V 0.30729 2.01349 35 (A)--V 0.42692 1.28918 36 (A)--V 0.43904 1.94065 37 (A)--V 0.50942 2.12315 38 (A)--V 0.51544 1.96689 39 (A)--V 0.54209 2.23516 40 (A)--V 0.57053 2.67669 41 (A)--V 0.58580 1.98220 42 (A)--V 0.59185 1.75473 43 (A)--V 0.60256 1.99406 44 (A)--V 0.63771 2.07108 45 (A)--V 0.64307 2.24034 46 (A)--V 0.66291 2.22272 47 (A)--V 0.67521 2.53769 48 (A)--V 0.74145 2.55810 49 (A)--V 0.75258 2.04091 50 (A)--V 0.83645 2.73413 51 (A)--V 0.85138 2.59789 52 (A)--V 0.86101 2.45789 53 (A)--V 0.87089 2.77025 54 (A)--V 0.88785 2.44799 55 (A)--V 0.92944 2.58600 56 (A)--V 0.93572 2.64573 57 (A)--V 1.03673 3.46144 58 (A)--V 1.05241 2.31207 59 (A)--V 1.05774 2.59909 60 (A)--V 1.09544 2.24003 61 (A)--V 1.11312 2.54945 62 (A)--V 1.13799 2.63787 63 (A)--V 1.26802 2.41184 64 (A)--V 1.32715 2.64309 65 (A)--V 1.43548 2.44230 66 (A)--V 1.43740 2.60174 67 (A)--V 1.50006 2.66274 68 (A)--V 1.52170 2.63964 69 (A)--V 1.52364 2.81112 70 (A)--V 1.52634 2.71698 71 (A)--V 1.69912 2.83687 72 (A)--V 1.76099 3.09696 73 (A)--V 1.78738 3.41219 74 (A)--V 1.80114 3.24669 75 (A)--V 1.90344 3.06304 76 (A)--V 1.94984 3.38938 77 (A)--V 1.96063 3.38487 78 (A)--V 1.98207 3.57901 79 (A)--V 2.11729 3.85882 80 (A)--V 2.12007 3.31850 81 (A)--V 2.16874 3.71198 82 (A)--V 2.19421 3.64968 83 (A)--V 2.20761 3.44064 84 (A)--V 2.27707 3.55948 85 (A)--V 2.35375 3.67067 86 (A)--V 2.42018 3.66311 87 (A)--V 2.43363 3.85567 88 (A)--V 2.56179 3.98081 89 (A)--V 2.56595 4.11511 90 (A)--V 2.63948 4.53022 91 (A)--V 2.66483 3.94745 92 (A)--V 2.71997 4.78562 93 (A)--V 2.74252 4.66526 94 (A)--V 2.76359 4.52609 95 (A)--V 3.07415 4.96554 96 (A)--V 3.25502 5.20797 97 (A)--V 4.07391 10.72164 98 (A)--V 4.14537 10.18665 99 (A)--V 4.16870 10.58767 100 (A)--V 4.30070 10.16647 101 (A)--V 4.33846 10.07965 102 (A)--V 4.57182 10.34144 Total kinetic energy from orbitals= 2.667749029726D+02 Exact polarizability: 65.136 0.000 54.579 0.000 0.000 26.445 Approx polarizability: 115.633 0.000 70.158 0.000 0.000 38.464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058702 -0.000000043 0.000014310 2 1 0.000060924 -0.000000106 -0.000041771 3 8 0.000001252 0.000000529 0.000000392 4 6 0.000020873 -0.000000009 0.000057474 5 6 -0.000171967 0.000000042 -0.000033407 6 1 -0.000034846 -0.000000121 0.000065159 7 1 0.000011830 -0.000000335 -0.000000118 8 6 0.000123450 -0.000000146 0.000110841 9 1 -0.000009687 -0.000006152 -0.000008644 10 1 -0.000009469 0.000006597 -0.000008438 11 6 -0.000052239 0.000000064 -0.000167484 12 1 0.000001176 -0.000000320 0.000011684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171967 RMS 0.000054770 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000059( 1) 0.000000( 13) 0.000014( 25) 2 H 0.000061( 2) 0.000000( 14) -0.000042( 26) 3 O 0.000001( 3) 0.000001( 15) 0.000000( 27) 4 C 0.000021( 4) 0.000000( 16) 0.000057( 28) 5 C -0.000172( 5) 0.000000( 17) -0.000033( 29) 6 H -0.000035( 6) 0.000000( 18) 0.000065( 30) 7 H 0.000012( 7) 0.000000( 19) 0.000000( 31) 8 C 0.000123( 8) 0.000000( 20) 0.000111( 32) 9 H -0.000010( 9) -0.000006( 21) -0.000009( 33) 10 H -0.000009( 10) 0.000007( 22) -0.000008( 34) 11 C -0.000052( 11) 0.000000( 23) -0.000167( 35) 12 H 0.000001( 12) 0.000000( 24) 0.000012( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000171967 RMS 0.000054770 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 222.1062078509 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.317237872 A.U. after 9 cycles Convg = 0.3026D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18954 -10.23698 -10.23697 -10.19343 -10.18172 Alpha occ. eigenvalues -- -10.18172 -1.07636 -0.80005 -0.76791 -0.65749 Alpha occ. eigenvalues -- -0.63472 -0.52914 -0.47821 -0.47543 -0.43826 Alpha occ. eigenvalues -- -0.43335 -0.40208 -0.39832 -0.34240 -0.33817 Alpha occ. eigenvalues -- -0.26791 -0.20374 Alpha virt. eigenvalues -- 0.01410 0.06616 0.10176 0.13224 0.13525 Alpha virt. eigenvalues -- 0.16642 0.17330 0.17381 0.18693 0.23474 Alpha virt. eigenvalues -- 0.29091 0.30826 0.42541 0.44002 0.51099 Alpha virt. eigenvalues -- 0.51545 0.54234 0.57023 0.58586 0.59259 Alpha virt. eigenvalues -- 0.60436 0.64007 0.64386 0.66334 0.67480 Alpha virt. eigenvalues -- 0.74353 0.75473 0.83464 0.85355 0.86529 Alpha virt. eigenvalues -- 0.87027 0.88998 0.93051 0.93978 1.03526 Alpha virt. eigenvalues -- 1.05061 1.05809 1.09562 1.11319 1.13724 Alpha virt. eigenvalues -- 1.26859 1.32697 1.43745 1.43761 1.50111 Alpha virt. eigenvalues -- 1.52126 1.52269 1.52643 1.69929 1.76134 Alpha virt. eigenvalues -- 1.78847 1.80149 1.90474 1.95020 1.96119 Alpha virt. eigenvalues -- 1.98282 2.11774 2.12129 2.17007 2.19460 Alpha virt. eigenvalues -- 2.20793 2.27800 2.35501 2.42066 2.43485 Alpha virt. eigenvalues -- 2.56269 2.56666 2.63922 2.66487 2.72045 Alpha virt. eigenvalues -- 2.74286 2.76421 3.07395 3.25523 4.07331 Alpha virt. eigenvalues -- 4.14585 4.16990 4.30096 4.33878 4.57334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.694687 0.380152 0.278513 -0.040809 -0.017367 0.004299 2 H 0.380152 0.578140 -0.047451 0.004299 -0.000091 -0.000258 3 O 0.278513 -0.047451 8.079935 0.278513 -0.033001 -0.047451 4 C -0.040809 0.004299 0.278513 4.694688 0.657653 0.380152 5 C -0.017367 -0.000091 -0.033001 0.657653 4.975582 -0.055500 6 H 0.004299 -0.000258 -0.047451 0.380152 -0.055500 0.578140 7 H 0.000688 0.000016 0.002871 -0.031601 0.357884 -0.004545 8 C -0.037786 0.004669 -0.021784 -0.037786 0.365758 0.004669 9 H -0.000656 -0.000128 0.000470 -0.000656 -0.037293 -0.000128 10 H -0.000655 -0.000128 0.000469 -0.000655 -0.037291 -0.000128 11 C 0.657653 -0.055500 -0.033001 -0.017367 -0.015958 -0.000091 12 H -0.031601 -0.004545 0.002871 0.000688 0.003622 0.000016 7 8 9 10 11 12 1 C 0.000688 -0.037786 -0.000656 -0.000655 0.657653 -0.031601 2 H 0.000016 0.004669 -0.000128 -0.000128 -0.055500 -0.004545 3 O 0.002871 -0.021784 0.000470 0.000469 -0.033001 0.002871 4 C -0.031601 -0.037786 -0.000656 -0.000655 -0.017367 0.000688 5 C 0.357884 0.365758 -0.037293 -0.037291 -0.015958 0.003622 6 H -0.004545 0.004669 -0.000128 -0.000128 -0.000091 0.000016 7 H 0.576820 -0.040678 -0.000806 -0.000808 0.003623 -0.000129 8 C -0.040678 5.007300 0.368968 0.368967 0.365758 -0.040678 9 H -0.000806 0.368968 0.600388 -0.049853 -0.037293 -0.000806 10 H -0.000808 0.368967 -0.049853 0.600387 -0.037291 -0.000808 11 C 0.003623 0.365758 -0.037293 -0.037291 4.975583 0.357884 12 H -0.000129 -0.040678 -0.000806 -0.000808 0.357884 0.576820 Mulliken atomic charges: 1 1 C 0.112880 2 H 0.140826 3 O -0.460954 4 C 0.112880 5 C -0.163998 6 H 0.140826 7 H 0.136665 8 C -0.307378 9 H 0.157795 10 H 0.157792 11 C -0.163998 12 H 0.136664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253707 2 H 0.000000 3 O -0.460954 4 C 0.253707 5 C -0.027333 6 H 0.000000 7 H 0.000000 8 C 0.008208 9 H 0.000000 10 H 0.000000 11 C -0.027334 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.436842 2 H 0.023008 3 O -0.782923 4 C 0.436841 5 C -0.131459 6 H 0.023008 7 H 0.021021 8 C 0.190416 9 H -0.053161 10 H -0.053156 11 C -0.131459 12 H 0.021021 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.459850 2 H 0.000000 3 O -0.782923 4 C 0.459850 5 C -0.110437 6 H 0.000000 7 H 0.000000 8 C 0.084098 9 H 0.000000 10 H 0.000000 11 C -0.110438 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.0150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1356 Y= 0.0000 Z= -0.0001 Tot= 1.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4174 YY= -30.7706 ZZ= -37.3149 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2498 YY= 3.3970 ZZ= -3.1473 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2978 YYY= 0.0000 ZZZ= 0.0005 XYY= 4.9233 XXY= 0.0000 XXZ= -0.0003 XZZ= 1.2156 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.8760 YYYY= -259.9353 ZZZZ= -43.4340 XXXY= 0.0000 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -83.2315 XXZZ= -54.3102 YYZZ= -60.9034 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.221062078509D+02 E-N=-1.070635185278D+03 KE= 2.667773067490D+02 Exact polarizability: 65.106 0.000 54.511 0.000 0.000 26.382 Approx polarizability: 115.638 0.000 70.013 0.000 0.000 38.398 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963025 0.000524959 0.000000009 2 1 0.000025479 0.000044847 0.000000097 3 8 0.001543808 -0.000000544 -0.000000431 4 6 -0.000962453 -0.000524481 -0.000000029 5 6 0.000151183 -0.000028856 -0.000000034 6 1 0.000025353 -0.000044791 0.000000099 7 1 -0.000069618 0.000076591 0.000000340 8 6 -0.000221068 0.000000349 0.000000126 9 1 0.000194312 0.000000013 -0.000275387 10 1 0.000194645 0.000000020 0.000274929 11 6 0.000151078 0.000028530 -0.000000040 12 1 -0.000069694 -0.000076638 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543808 RMS 0.000377777 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 222.1062078509 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.316014423 A.U. after 9 cycles Convg = 0.3257D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18859 -10.23731 -10.23730 -10.19967 -10.18321 Alpha occ. eigenvalues -- -10.18321 -1.07516 -0.80310 -0.76805 -0.66047 Alpha occ. eigenvalues -- -0.63514 -0.52892 -0.47988 -0.47739 -0.44072 Alpha occ. eigenvalues -- -0.43316 -0.40477 -0.40071 -0.34478 -0.33804 Alpha occ. eigenvalues -- -0.26856 -0.20526 Alpha virt. eigenvalues -- 0.01319 0.06468 0.09651 0.13343 0.13637 Alpha virt. eigenvalues -- 0.15999 0.17131 0.17399 0.17744 0.23344 Alpha virt. eigenvalues -- 0.28753 0.30632 0.42843 0.43800 0.50781 Alpha virt. eigenvalues -- 0.51540 0.54177 0.57084 0.58569 0.59105 Alpha virt. eigenvalues -- 0.60077 0.63547 0.64228 0.66251 0.67564 Alpha virt. eigenvalues -- 0.73938 0.75042 0.83816 0.84928 0.85672 Alpha virt. eigenvalues -- 0.87135 0.88572 0.92820 0.93194 1.03820 Alpha virt. eigenvalues -- 1.05411 1.05737 1.09527 1.11307 1.13882 Alpha virt. eigenvalues -- 1.26742 1.32731 1.43333 1.43733 1.49900 Alpha virt. eigenvalues -- 1.52214 1.52459 1.52625 1.69892 1.76056 Alpha virt. eigenvalues -- 1.78628 1.80083 1.90212 1.94946 1.96006 Alpha virt. eigenvalues -- 1.98130 2.11682 2.11883 2.16739 2.19380 Alpha virt. eigenvalues -- 2.20728 2.27608 2.35249 2.41972 2.43238 Alpha virt. eigenvalues -- 2.56087 2.56522 2.63974 2.66477 2.71948 Alpha virt. eigenvalues -- 2.74217 2.76296 3.07433 3.25481 4.07447 Alpha virt. eigenvalues -- 4.14487 4.16750 4.30043 4.33814 4.57029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682868 0.382686 0.281840 -0.040430 -0.017580 0.004349 2 H 0.382686 0.560888 -0.045683 0.004349 -0.000130 -0.000238 3 O 0.281840 -0.045683 8.060334 0.281840 -0.032754 -0.045683 4 C -0.040430 0.004349 0.281840 4.682868 0.654539 0.382686 5 C -0.017580 -0.000130 -0.032754 0.654539 4.985113 -0.056273 6 H 0.004349 -0.000238 -0.045683 0.382686 -0.056273 0.560888 7 H 0.000683 0.000015 0.002895 -0.030421 0.356319 -0.004466 8 C -0.035842 0.004674 -0.022397 -0.035842 0.365747 0.004674 9 H -0.000850 -0.000129 0.000488 -0.000850 -0.037934 -0.000129 10 H -0.000848 -0.000129 0.000488 -0.000848 -0.037932 -0.000129 11 C 0.654539 -0.056273 -0.032754 -0.017580 -0.015473 -0.000130 12 H -0.030421 -0.004466 0.002895 0.000683 0.003628 0.000015 7 8 9 10 11 12 1 C 0.000683 -0.035842 -0.000850 -0.000848 0.654539 -0.030421 2 H 0.000015 0.004674 -0.000129 -0.000129 -0.056273 -0.004466 3 O 0.002895 -0.022397 0.000488 0.000488 -0.032754 0.002895 4 C -0.030421 -0.035842 -0.000850 -0.000848 -0.017580 0.000683 5 C 0.356319 0.365747 -0.037934 -0.037932 -0.015473 0.003628 6 H -0.004466 0.004674 -0.000129 -0.000129 -0.000130 0.000015 7 H 0.588543 -0.043138 -0.000702 -0.000704 0.003628 -0.000132 8 C -0.043138 5.010511 0.365768 0.365766 0.365747 -0.043138 9 H -0.000702 0.365768 0.624360 -0.054758 -0.037934 -0.000702 10 H -0.000704 0.365766 -0.054758 0.624361 -0.037932 -0.000704 11 C 0.003628 0.365747 -0.037934 -0.037932 4.985113 0.356319 12 H -0.000132 -0.043138 -0.000702 -0.000704 0.356319 0.588543 Mulliken atomic charges: 1 1 C 0.119005 2 H 0.154435 3 O -0.451510 4 C 0.119005 5 C -0.167270 6 H 0.154436 7 H 0.127480 8 C -0.302529 9 H 0.143372 10 H 0.143368 11 C -0.167271 12 H 0.127480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.273440 2 H 0.000000 3 O -0.451510 4 C 0.273440 5 C -0.039790 6 H 0.000000 7 H 0.000000 8 C -0.015789 9 H 0.000000 10 H 0.000000 11 C -0.039791 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.447004 2 H 0.034786 3 O -0.770445 4 C 0.447003 5 C -0.144630 6 H 0.034786 7 H 0.013761 8 C 0.211353 9 H -0.071376 10 H -0.071372 11 C -0.144631 12 H 0.013761 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.481790 2 H 0.000000 3 O -0.770445 4 C 0.481789 5 C -0.130869 6 H 0.000000 7 H 0.000000 8 C 0.068605 9 H 0.000000 10 H 0.000000 11 C -0.130869 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.2281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5099 Y= 0.0000 Z= -0.0001 Tot= 0.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6907 YY= -30.7082 ZZ= -37.3907 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4275 YY= 3.5550 ZZ= -3.1275 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0953 YYY= 0.0000 ZZZ= 0.0005 XYY= 6.2572 XXY= 0.0000 XXZ= -0.0003 XZZ= 1.7422 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.8379 YYYY= -259.7149 ZZZZ= -43.6846 XXXY= 0.0000 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -82.9802 XXZZ= -54.9491 YYZZ= -60.8975 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.221062078509D+02 E-N=-1.070570019452D+03 KE= 2.667724509838D+02 Exact polarizability: 65.162 0.000 54.646 0.000 0.000 26.508 Approx polarizability: 115.630 0.000 70.309 0.000 0.000 38.533 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001085970 -0.000586437 0.000000085 2 1 0.000026214 -0.000178425 0.000000129 3 8 -0.001516846 -0.000000540 -0.000000626 4 6 0.001086536 0.000586912 0.000000046 5 6 -0.000477171 0.000215345 -0.000000077 6 1 0.000026090 0.000178479 0.000000132 7 1 0.000078165 -0.000096801 0.000000333 8 6 0.000588474 0.000000350 0.000000178 9 1 -0.000249252 0.000000013 0.000301180 10 1 -0.000248987 0.000000020 -0.000301614 11 6 -0.000477281 -0.000215671 -0.000000084 12 1 0.000078088 0.000096754 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516846 RMS 0.000429650 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 222.1062078455 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.316607305 A.U. after 9 cycles Convg = 0.4954D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18907 -10.23975 -10.23453 -10.19655 -10.18493 Alpha occ. eigenvalues -- -10.18000 -1.07577 -0.80165 -0.76794 -0.65896 Alpha occ. eigenvalues -- -0.63495 -0.52909 -0.47984 -0.47563 -0.43940 Alpha occ. eigenvalues -- -0.43321 -0.40344 -0.39962 -0.34355 -0.33810 Alpha occ. eigenvalues -- -0.26829 -0.20443 Alpha virt. eigenvalues -- 0.01353 0.06554 0.09883 0.13044 0.13877 Alpha virt. eigenvalues -- 0.16275 0.16830 0.17800 0.18217 0.23414 Alpha virt. eigenvalues -- 0.28921 0.30732 0.42663 0.43929 0.50929 Alpha virt. eigenvalues -- 0.51532 0.54217 0.57053 0.58590 0.59145 Alpha virt. eigenvalues -- 0.60295 0.63774 0.64265 0.66330 0.67523 Alpha virt. eigenvalues -- 0.74144 0.75260 0.83589 0.85113 0.86100 Alpha virt. eigenvalues -- 0.87149 0.88773 0.92971 0.93578 1.03672 Alpha virt. eigenvalues -- 1.05227 1.05774 1.09535 1.11313 1.13817 Alpha virt. eigenvalues -- 1.26800 1.32716 1.43548 1.43733 1.50005 Alpha virt. eigenvalues -- 1.52172 1.52363 1.52637 1.69911 1.76096 Alpha virt. eigenvalues -- 1.78734 1.80115 1.90343 1.94973 1.96073 Alpha virt. eigenvalues -- 1.98208 2.11727 2.12006 2.16874 2.19421 Alpha virt. eigenvalues -- 2.20758 2.27707 2.35375 2.42017 2.43361 Alpha virt. eigenvalues -- 2.56164 2.56608 2.63947 2.66483 2.71992 Alpha virt. eigenvalues -- 2.74253 2.76362 3.07414 3.25502 4.07387 Alpha virt. eigenvalues -- 4.14529 4.16877 4.30063 4.33853 4.57182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.686391 0.381006 0.282968 -0.040634 -0.017719 0.004273 2 H 0.381006 0.580990 -0.047104 0.004376 -0.000140 -0.000248 3 O 0.282968 -0.047104 8.070070 0.277401 -0.032921 -0.046008 4 C -0.040634 0.004376 0.277401 4.691083 0.657974 0.381810 5 C -0.017719 -0.000140 -0.032921 0.657974 4.973999 -0.053852 6 H 0.004273 -0.000248 -0.046008 0.381810 -0.053852 0.558138 7 H 0.000697 0.000015 0.002829 -0.029720 0.358905 -0.004391 8 C -0.036405 0.004703 -0.022087 -0.037268 0.366435 0.004639 9 H -0.000731 -0.000130 0.000479 -0.000773 -0.037256 -0.000126 10 H -0.000729 -0.000130 0.000479 -0.000771 -0.037254 -0.000126 11 C 0.654416 -0.057999 -0.032848 -0.017216 -0.015717 -0.000083 12 H -0.032358 -0.004624 0.002938 0.000675 0.003685 0.000015 7 8 9 10 11 12 1 C 0.000697 -0.036405 -0.000731 -0.000729 0.654416 -0.032358 2 H 0.000015 0.004703 -0.000130 -0.000130 -0.057999 -0.004624 3 O 0.002829 -0.022087 0.000479 0.000479 -0.032848 0.002938 4 C -0.029720 -0.037268 -0.000773 -0.000771 -0.017216 0.000675 5 C 0.358905 0.366435 -0.037256 -0.037254 -0.015717 0.003685 6 H -0.004391 0.004639 -0.000126 -0.000126 -0.000083 0.000015 7 H 0.569492 -0.041457 -0.000741 -0.000743 0.003563 -0.000130 8 C -0.041457 5.008790 0.367434 0.367433 0.365047 -0.042322 9 H -0.000741 0.367434 0.612255 -0.052275 -0.037972 -0.000770 10 H -0.000743 0.367433 -0.052275 0.612255 -0.037970 -0.000771 11 C 0.003563 0.365047 -0.037972 -0.037970 4.986786 0.355114 12 H -0.000130 -0.042322 -0.000770 -0.000771 0.355114 0.596169 Mulliken atomic charges: 1 1 C 0.118825 2 H 0.139285 3 O -0.456196 4 C 0.113062 5 C -0.166139 6 H 0.155959 7 H 0.141680 8 C -0.304943 9 H 0.150606 10 H 0.150603 11 C -0.165120 12 H 0.122378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.258109 2 H 0.000000 3 O -0.456196 4 C 0.269021 5 C -0.024458 6 H 0.000000 7 H 0.000000 8 C -0.003734 9 H 0.000000 10 H 0.000000 11 C -0.042742 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.444006 2 H 0.021874 3 O -0.776625 4 C 0.439841 5 C -0.138617 6 H 0.035896 7 H 0.025465 8 C 0.200807 9 H -0.062221 10 H -0.062217 11 C -0.137440 12 H 0.009232 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.465880 2 H 0.000000 3 O -0.776625 4 C 0.475737 5 C -0.113152 6 H 0.000000 7 H 0.000000 8 C 0.076369 9 H 0.000000 10 H 0.000000 11 C -0.128208 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.1220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8227 Y= -0.2622 Z= -0.0001 Tot= 0.8634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5530 YY= -30.7414 ZZ= -37.3525 XY= 0.0285 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3374 YY= 3.4743 ZZ= -3.1369 XY= 0.0285 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6949 YYY= -1.6134 ZZZ= 0.0005 XYY= 5.5915 XXY= -0.5235 XXZ= -0.0003 XZZ= 1.4783 YZZ= -0.1217 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.3455 YYYY= -259.8464 ZZZZ= -43.5581 XXXY= 0.0150 XXXZ= 0.0003 YYYX= 0.1881 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -83.1088 XXZZ= -54.6272 YYZZ= -60.9013 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0262 N-N= 2.221062078455D+02 E-N=-1.070602512575D+03 KE= 2.667749152289D+02 Exact polarizability: 65.134 -0.067 54.585 0.000 0.000 26.444 Approx polarizability: 115.638 -0.245 70.173 0.000 0.000 38.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771203 -0.001540083 0.000000122 2 1 0.000157680 0.000039936 0.000000100 3 8 -0.000000891 0.002554611 -0.000000530 4 6 -0.000661311 -0.001480313 -0.000000065 5 6 0.000084273 0.000072968 -0.000000066 6 1 -0.000111884 0.000161275 0.000000128 7 1 0.000087290 0.000187587 0.000000358 8 6 0.000159146 -0.000043451 0.000000154 9 1 -0.000013455 -0.000035021 0.000007371 10 1 -0.000013155 -0.000035012 -0.000007817 11 6 -0.000380255 -0.000117648 -0.000000052 12 1 -0.000078641 0.000235150 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554611 RMS 0.000589057 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 222.1062078563 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.316607299 A.U. after 9 cycles Convg = 0.4954D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18907 -10.23975 -10.23453 -10.19655 -10.18493 Alpha occ. eigenvalues -- -10.18000 -1.07577 -0.80165 -0.76794 -0.65896 Alpha occ. eigenvalues -- -0.63495 -0.52909 -0.47984 -0.47563 -0.43940 Alpha occ. eigenvalues -- -0.43321 -0.40344 -0.39962 -0.34355 -0.33810 Alpha occ. eigenvalues -- -0.26829 -0.20443 Alpha virt. eigenvalues -- 0.01353 0.06554 0.09883 0.13044 0.13877 Alpha virt. eigenvalues -- 0.16275 0.16830 0.17800 0.18217 0.23414 Alpha virt. eigenvalues -- 0.28921 0.30732 0.42663 0.43929 0.50929 Alpha virt. eigenvalues -- 0.51532 0.54217 0.57053 0.58590 0.59145 Alpha virt. eigenvalues -- 0.60295 0.63774 0.64265 0.66330 0.67523 Alpha virt. eigenvalues -- 0.74144 0.75260 0.83589 0.85113 0.86100 Alpha virt. eigenvalues -- 0.87149 0.88773 0.92971 0.93578 1.03672 Alpha virt. eigenvalues -- 1.05227 1.05774 1.09535 1.11313 1.13817 Alpha virt. eigenvalues -- 1.26800 1.32716 1.43548 1.43733 1.50005 Alpha virt. eigenvalues -- 1.52172 1.52363 1.52637 1.69911 1.76096 Alpha virt. eigenvalues -- 1.78734 1.80115 1.90343 1.94973 1.96073 Alpha virt. eigenvalues -- 1.98208 2.11727 2.12006 2.16874 2.19421 Alpha virt. eigenvalues -- 2.20758 2.27707 2.35375 2.42017 2.43361 Alpha virt. eigenvalues -- 2.56164 2.56608 2.63947 2.66483 2.71992 Alpha virt. eigenvalues -- 2.74253 2.76362 3.07414 3.25502 4.07387 Alpha virt. eigenvalues -- 4.14529 4.16877 4.30063 4.33853 4.57182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.691083 0.381810 0.277402 -0.040634 -0.017216 0.004376 2 H 0.381810 0.558138 -0.046009 0.004273 -0.000083 -0.000248 3 O 0.277402 -0.046009 8.070070 0.282968 -0.032848 -0.047103 4 C -0.040634 0.004273 0.282968 4.686392 0.654416 0.381006 5 C -0.017216 -0.000083 -0.032848 0.654416 4.986785 -0.057999 6 H 0.004376 -0.000248 -0.047103 0.381006 -0.057999 0.580990 7 H 0.000675 0.000015 0.002938 -0.032358 0.355114 -0.004624 8 C -0.037268 0.004639 -0.022087 -0.036405 0.365047 0.004703 9 H -0.000773 -0.000126 0.000479 -0.000731 -0.037972 -0.000130 10 H -0.000771 -0.000126 0.000479 -0.000729 -0.037970 -0.000130 11 C 0.657973 -0.053852 -0.032921 -0.017719 -0.015717 -0.000140 12 H -0.029720 -0.004391 0.002829 0.000697 0.003563 0.000015 7 8 9 10 11 12 1 C 0.000675 -0.037268 -0.000773 -0.000771 0.657973 -0.029720 2 H 0.000015 0.004639 -0.000126 -0.000126 -0.053852 -0.004391 3 O 0.002938 -0.022087 0.000479 0.000479 -0.032921 0.002829 4 C -0.032358 -0.036405 -0.000731 -0.000729 -0.017719 0.000697 5 C 0.355114 0.365047 -0.037972 -0.037970 -0.015717 0.003563 6 H -0.004624 0.004703 -0.000130 -0.000130 -0.000140 0.000015 7 H 0.596169 -0.042322 -0.000770 -0.000771 0.003685 -0.000130 8 C -0.042322 5.008790 0.367434 0.367433 0.366435 -0.041457 9 H -0.000770 0.367434 0.612255 -0.052275 -0.037256 -0.000741 10 H -0.000771 0.367433 -0.052275 0.612255 -0.037254 -0.000743 11 C 0.003685 0.366435 -0.037256 -0.037254 4.973999 0.358905 12 H -0.000130 -0.041457 -0.000741 -0.000743 0.358905 0.569492 Mulliken atomic charges: 1 1 C 0.113062 2 H 0.155959 3 O -0.456196 4 C 0.118824 5 C -0.165120 6 H 0.139285 7 H 0.122378 8 C -0.304943 9 H 0.150606 10 H 0.150603 11 C -0.166139 12 H 0.141680 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269021 2 H 0.000000 3 O -0.456196 4 C 0.258109 5 C -0.042742 6 H 0.000000 7 H 0.000000 8 C -0.003734 9 H 0.000000 10 H 0.000000 11 C -0.024459 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.439841 2 H 0.035896 3 O -0.776625 4 C 0.444005 5 C -0.137439 6 H 0.021874 7 H 0.009232 8 C 0.200807 9 H -0.062221 10 H -0.062217 11 C -0.138618 12 H 0.025465 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.475737 2 H 0.000000 3 O -0.776625 4 C 0.465880 5 C -0.128207 6 H 0.000000 7 H 0.000000 8 C 0.076368 9 H 0.000000 10 H 0.000000 11 C -0.113153 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.1220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8227 Y= 0.2622 Z= -0.0001 Tot= 0.8634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5530 YY= -30.7414 ZZ= -37.3525 XY= -0.0285 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3374 YY= 3.4743 ZZ= -3.1369 XY= -0.0285 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6949 YYY= 1.6134 ZZZ= 0.0005 XYY= 5.5915 XXY= 0.5235 XXZ= -0.0003 XZZ= 1.4783 YZZ= 0.1216 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.3455 YYYY= -259.8464 ZZZZ= -43.5581 XXXY= -0.0150 XXXZ= 0.0003 YYYX= -0.1882 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -83.1088 XXZZ= -54.6272 YYZZ= -60.9013 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= -0.0263 N-N= 2.221062078563D+02 E-N=-1.070602512602D+03 KE= 2.667749152302D+02 Exact polarizability: 65.134 0.067 54.585 0.000 0.000 26.444 Approx polarizability: 115.638 0.245 70.173 0.000 0.000 38.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661881 0.001480790 -0.000000027 2 1 -0.000111759 -0.000161221 0.000000125 3 8 -0.000000888 -0.002555695 -0.000000529 4 6 0.000771770 0.001540558 0.000000084 5 6 -0.000380146 0.000117322 -0.000000045 6 1 0.000157554 -0.000039881 0.000000103 7 1 -0.000078565 -0.000235196 0.000000313 8 6 0.000159147 0.000044150 0.000000154 9 1 -0.000013456 0.000035048 0.000007371 10 1 -0.000013155 0.000035052 -0.000007817 11 6 0.000084166 -0.000073293 -0.000000073 12 1 0.000087212 -0.000187634 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555695 RMS 0.000589291 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 222.1062078509 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.316557126 A.U. after 8 cycles Convg = 0.4236D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18905 -10.23714 -10.23713 -10.19654 -10.18246 Alpha occ. eigenvalues -- -10.18246 -1.07575 -0.80156 -0.76797 -0.65897 Alpha occ. eigenvalues -- -0.63493 -0.52901 -0.47903 -0.47640 -0.43938 Alpha occ. eigenvalues -- -0.43326 -0.40346 -0.39956 -0.34360 -0.33813 Alpha occ. eigenvalues -- -0.26823 -0.20449 Alpha virt. eigenvalues -- 0.01365 0.06543 0.09930 0.13292 0.13602 Alpha virt. eigenvalues -- 0.16292 0.17216 0.17374 0.18240 0.23407 Alpha virt. eigenvalues -- 0.28922 0.30728 0.42692 0.43902 0.50941 Alpha virt. eigenvalues -- 0.51542 0.54209 0.57054 0.58569 0.59185 Alpha virt. eigenvalues -- 0.60266 0.63764 0.64313 0.66285 0.67526 Alpha virt. eigenvalues -- 0.74145 0.75259 0.83645 0.85138 0.86096 Alpha virt. eigenvalues -- 0.87090 0.88785 0.92944 0.93574 1.03669 Alpha virt. eigenvalues -- 1.05245 1.05773 1.09544 1.11312 1.13800 Alpha virt. eigenvalues -- 1.26801 1.32715 1.43547 1.43740 1.50006 Alpha virt. eigenvalues -- 1.52170 1.52359 1.52638 1.69912 1.76098 Alpha virt. eigenvalues -- 1.78738 1.80113 1.90344 1.94984 1.96063 Alpha virt. eigenvalues -- 1.98207 2.11728 2.12007 2.16873 2.19421 Alpha virt. eigenvalues -- 2.20760 2.27706 2.35375 2.42018 2.43362 Alpha virt. eigenvalues -- 2.56179 2.56595 2.63948 2.66482 2.71997 Alpha virt. eigenvalues -- 2.74252 2.76359 3.07414 3.25502 4.07391 Alpha virt. eigenvalues -- 4.14537 4.16870 4.30069 4.33846 4.57182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688678 0.381473 0.280171 -0.040621 -0.017473 0.004325 2 H 0.381473 0.569427 -0.046557 0.004325 -0.000111 -0.000248 3 O 0.280171 -0.046557 8.070133 0.280171 -0.032879 -0.046557 4 C -0.040621 0.004325 0.280171 4.688679 0.656180 0.381473 5 C -0.017473 -0.000111 -0.032879 0.656180 4.980282 -0.055898 6 H 0.004325 -0.000248 -0.046557 0.381473 -0.055898 0.569427 7 H 0.000686 0.000015 0.002883 -0.031019 0.357119 -0.004504 8 C -0.036821 0.004671 -0.022088 -0.036821 0.365783 0.004671 9 H -0.000715 -0.000129 0.000494 -0.000715 -0.038490 -0.000129 10 H -0.000785 -0.000128 0.000464 -0.000785 -0.036750 -0.000128 11 C 0.656180 -0.055898 -0.032879 -0.017473 -0.015717 -0.000111 12 H -0.031019 -0.004504 0.002883 0.000686 0.003625 0.000015 7 8 9 10 11 12 1 C 0.000686 -0.036821 -0.000715 -0.000785 0.656180 -0.031019 2 H 0.000015 0.004671 -0.000129 -0.000128 -0.055898 -0.004504 3 O 0.002883 -0.022088 0.000494 0.000464 -0.032879 0.002883 4 C -0.031019 -0.036821 -0.000715 -0.000785 -0.017473 0.000686 5 C 0.357119 0.365783 -0.038490 -0.036750 -0.015717 0.003625 6 H -0.004504 0.004671 -0.000129 -0.000128 -0.000111 0.000015 7 H 0.582644 -0.041892 -0.000737 -0.000776 0.003625 -0.000130 8 C -0.041892 5.008762 0.365583 0.369174 0.365783 -0.041892 9 H -0.000737 0.365583 0.623360 -0.052262 -0.038490 -0.000737 10 H -0.000776 0.369174 -0.052262 0.601309 -0.036750 -0.000776 11 C 0.003625 0.365783 -0.038490 -0.036750 4.980282 0.357119 12 H -0.000130 -0.041892 -0.000737 -0.000776 0.357119 0.582644 Mulliken atomic charges: 1 1 C 0.115920 2 H 0.147664 3 O -0.456240 4 C 0.115920 5 C -0.165672 6 H 0.147664 7 H 0.132086 8 C -0.304914 9 H 0.142967 10 H 0.158192 11 C -0.165673 12 H 0.132085 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.263584 2 H 0.000000 3 O -0.456240 4 C 0.263584 5 C -0.033586 6 H 0.000000 7 H 0.000000 8 C -0.003755 9 H 0.000000 10 H 0.000000 11 C -0.033587 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.441932 2 H 0.028919 3 O -0.776719 4 C 0.441931 5 C -0.138065 6 H 0.028919 7 H 0.017396 8 C 0.200861 9 H -0.068605 10 H -0.055900 11 C -0.138066 12 H 0.017396 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.470851 2 H 0.000000 3 O -0.776719 4 C 0.470851 5 C -0.120669 6 H 0.000000 7 H 0.000000 8 C 0.076356 9 H 0.000000 10 H 0.000000 11 C -0.120669 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.1204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8227 Y= 0.0000 Z= -0.1271 Tot= 0.8324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5531 YY= -30.7388 ZZ= -37.3528 XY= 0.0000 XZ= 0.0841 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3382 YY= 3.4761 ZZ= -3.1379 XY= 0.0000 XZ= 0.0841 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6962 YYY= 0.0000 ZZZ= -0.2031 XYY= 5.5912 XXY= 0.0000 XXZ= -0.3308 XZZ= 1.4789 YZZ= 0.0000 YYZ= -0.1668 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.3486 YYYY= -259.8175 ZZZZ= -43.5594 XXXY= 0.0000 XXXZ= 0.5651 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.2142 ZZZY= 0.0000 XXYY= -83.1015 XXZZ= -54.6288 YYZZ= -60.9002 XXYZ= 0.0000 YYXZ= 0.0281 ZZXY= 0.0000 N-N= 2.221062078509D+02 E-N=-1.070602715284D+03 KE= 2.667748827370D+02 Exact polarizability: 65.133 0.000 54.577 -0.063 0.000 26.445 Approx polarizability: 115.634 0.000 70.158 -0.056 0.000 38.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054786 -0.000028915 0.000029590 2 1 0.000017969 -0.000071126 -0.000263970 3 8 0.000000480 -0.000000542 0.000317259 4 6 0.000055355 0.000029392 0.000029552 5 6 -0.000151858 0.000089356 0.000490587 6 1 0.000017844 0.000071181 -0.000263967 7 1 0.000008522 -0.000008500 -0.000235715 8 6 0.000174143 0.000000350 -0.000689847 9 1 -0.000205852 0.000000013 0.000180616 10 1 0.000172130 0.000000020 0.000151046 11 6 -0.000151966 -0.000089682 0.000490582 12 1 0.000008446 0.000008453 -0.000235731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689847 RMS 0.000207424 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1062078509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 222.1062078509 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.316557012 A.U. after 8 cycles Convg = 0.4249D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18905 -10.23714 -10.23713 -10.19654 -10.18246 Alpha occ. eigenvalues -- -10.18246 -1.07575 -0.80156 -0.76797 -0.65897 Alpha occ. eigenvalues -- -0.63493 -0.52901 -0.47903 -0.47640 -0.43938 Alpha occ. eigenvalues -- -0.43326 -0.40346 -0.39956 -0.34360 -0.33813 Alpha occ. eigenvalues -- -0.26823 -0.20449 Alpha virt. eigenvalues -- 0.01365 0.06543 0.09930 0.13292 0.13602 Alpha virt. eigenvalues -- 0.16292 0.17216 0.17374 0.18240 0.23407 Alpha virt. eigenvalues -- 0.28922 0.30728 0.42692 0.43902 0.50941 Alpha virt. eigenvalues -- 0.51542 0.54209 0.57054 0.58569 0.59185 Alpha virt. eigenvalues -- 0.60266 0.63764 0.64314 0.66285 0.67526 Alpha virt. eigenvalues -- 0.74145 0.75259 0.83645 0.85138 0.86096 Alpha virt. eigenvalues -- 0.87090 0.88785 0.92944 0.93574 1.03669 Alpha virt. eigenvalues -- 1.05245 1.05773 1.09544 1.11312 1.13800 Alpha virt. eigenvalues -- 1.26801 1.32715 1.43547 1.43741 1.50006 Alpha virt. eigenvalues -- 1.52170 1.52361 1.52637 1.69912 1.76098 Alpha virt. eigenvalues -- 1.78738 1.80113 1.90344 1.94984 1.96063 Alpha virt. eigenvalues -- 1.98207 2.11728 2.12007 2.16873 2.19421 Alpha virt. eigenvalues -- 2.20760 2.27706 2.35375 2.42018 2.43362 Alpha virt. eigenvalues -- 2.56179 2.56595 2.63948 2.66482 2.71997 Alpha virt. eigenvalues -- 2.74252 2.76359 3.07414 3.25502 4.07391 Alpha virt. eigenvalues -- 4.14537 4.16870 4.30069 4.33846 4.57182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688678 0.381473 0.280171 -0.040621 -0.017473 0.004325 2 H 0.381473 0.569428 -0.046557 0.004325 -0.000111 -0.000248 3 O 0.280171 -0.046557 8.070132 0.280171 -0.032879 -0.046557 4 C -0.040621 0.004325 0.280171 4.688678 0.656180 0.381473 5 C -0.017473 -0.000111 -0.032879 0.656180 4.980282 -0.055898 6 H 0.004325 -0.000248 -0.046557 0.381473 -0.055898 0.569427 7 H 0.000686 0.000015 0.002883 -0.031019 0.357119 -0.004504 8 C -0.036821 0.004671 -0.022088 -0.036821 0.365783 0.004671 9 H -0.000787 -0.000128 0.000464 -0.000787 -0.036752 -0.000128 10 H -0.000713 -0.000129 0.000493 -0.000713 -0.038488 -0.000129 11 C 0.656180 -0.055898 -0.032879 -0.017473 -0.015717 -0.000111 12 H -0.031019 -0.004504 0.002883 0.000686 0.003625 0.000015 7 8 9 10 11 12 1 C 0.000686 -0.036821 -0.000787 -0.000713 0.656180 -0.031019 2 H 0.000015 0.004671 -0.000128 -0.000129 -0.055898 -0.004504 3 O 0.002883 -0.022088 0.000464 0.000493 -0.032879 0.002883 4 C -0.031019 -0.036821 -0.000787 -0.000713 -0.017473 0.000686 5 C 0.357119 0.365783 -0.036752 -0.038488 -0.015717 0.003625 6 H -0.004504 0.004671 -0.000128 -0.000129 -0.000111 0.000015 7 H 0.582645 -0.041892 -0.000775 -0.000738 0.003625 -0.000130 8 C -0.041892 5.008761 0.369176 0.365582 0.365783 -0.041892 9 H -0.000775 0.369176 0.601308 -0.052262 -0.036752 -0.000775 10 H -0.000738 0.365582 -0.052262 0.623358 -0.038488 -0.000738 11 C 0.003625 0.365783 -0.036752 -0.038488 4.980283 0.357119 12 H -0.000130 -0.041892 -0.000775 -0.000738 0.357119 0.582645 Mulliken atomic charges: 1 1 C 0.115921 2 H 0.147663 3 O -0.456239 4 C 0.115921 5 C -0.165673 6 H 0.147663 7 H 0.132085 8 C -0.304913 9 H 0.158196 10 H 0.142964 11 C -0.165673 12 H 0.132085 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.263584 2 H 0.000000 3 O -0.456239 4 C 0.263584 5 C -0.033588 6 H 0.000000 7 H 0.000000 8 C -0.003753 9 H 0.000000 10 H 0.000000 11 C -0.033588 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.441933 2 H 0.028918 3 O -0.776719 4 C 0.441932 5 C -0.138065 6 H 0.028919 7 H 0.017396 8 C 0.200860 9 H -0.055904 10 H -0.068600 11 C -0.138066 12 H 0.017396 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.470851 2 H 0.000000 3 O -0.776719 4 C 0.470851 5 C -0.120669 6 H 0.000000 7 H 0.000000 8 C 0.076357 9 H 0.000000 10 H 0.000000 11 C -0.120670 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 470.1204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8227 Y= 0.0000 Z= 0.1269 Tot= 0.8324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5531 YY= -30.7388 ZZ= -37.3528 XY= 0.0000 XZ= -0.0843 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3382 YY= 3.4761 ZZ= -3.1379 XY= 0.0000 XZ= -0.0843 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6962 YYY= 0.0000 ZZZ= 0.2041 XYY= 5.5912 XXY= 0.0000 XXZ= 0.3301 XZZ= 1.4789 YZZ= 0.0000 YYZ= 0.1655 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.3487 YYYY= -259.8177 ZZZZ= -43.5593 XXXY= 0.0000 XXXZ= -0.5645 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.2144 ZZZY= 0.0000 XXYY= -83.1016 XXZZ= -54.6287 YYZZ= -60.9002 XXYZ= 0.0000 YYXZ= -0.0276 ZZXY= 0.0000 N-N= 2.221062078509D+02 E-N=-1.070602713079D+03 KE= 2.667748825458D+02 Exact polarizability: 65.133 0.000 54.577 0.063 0.000 26.444 Approx polarizability: 115.635 0.000 70.158 0.057 0.000 38.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054787 -0.000028997 -0.000029495 2 1 0.000017977 -0.000071110 0.000264195 3 8 0.000000470 -0.000000542 -0.000318317 4 6 0.000055356 0.000029473 -0.000029534 5 6 -0.000151831 0.000089427 -0.000490699 6 1 0.000017852 0.000071165 0.000264199 7 1 0.000008509 -0.000008532 0.000236387 8 6 0.000174109 0.000000350 0.000690149 9 1 0.000171830 0.000000013 -0.000151549 10 1 -0.000205551 0.000000020 -0.000181000 11 6 -0.000151940 -0.000089753 -0.000490707 12 1 0.000008432 0.000008486 0.000236371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690149 RMS 0.000207575 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= 1.9979353869D-06 Isotropic polarizability= 48.72 Bohr**3. 1 2 3 1 0.651326D+02 2 0.175973D-05 0.545792D+02 3 -0.457158D-04 0.143629D-05 0.264443D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.5913422391D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 7.3249925740D-04 Max difference in off-diagonal hyperpolarizabilities= 4.2620564839D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.148332D+02 K= 2 block: 1 2 1 -0.111216D-03 2 -0.354607D+02 -0.782766D-04 K= 3 block: 1 2 3 1 -0.311502D-02 2 -0.450354D-05 -0.617384D-02 3 -0.332029D+02 -0.286219D-05 0.670462D-02 Full mass-weighted force constant matrix: Low frequencies --- -15.7550 0.0008 0.0010 0.0016 15.7911 23.3322 Low frequencies --- 138.5034 413.0875 498.1166 Diagonal vibrational polarizability: 2.6836816 4.1583915 8.6945359 Diagonal vibrational hyperpolarizability: 1.2915498 -0.0001553 -0.0153558 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 138.4944 413.0871 498.1165 Red. masses -- 2.3312 3.1378 2.2144 Frc consts -- 0.0263 0.3155 0.3237 IR Inten -- 2.0684 0.0000 33.5951 Raman Activ -- 0.0064 0.3436 5.2268 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 -0.06 0.00 0.00 0.21 0.00 0.00 0.15 2 1 0.00 0.00 -0.23 0.00 0.00 0.54 0.00 0.00 0.47 3 8 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.14 4 6 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 0.15 5 6 0.00 0.00 -0.13 0.00 0.00 0.23 0.00 0.00 -0.14 6 1 0.00 0.00 -0.23 0.00 0.00 -0.54 0.00 0.00 0.47 7 1 0.00 0.00 -0.38 0.00 0.00 0.23 0.00 0.00 0.11 8 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.03 9 1 0.29 0.00 0.40 0.00 0.25 0.00 0.35 0.00 0.30 10 1 -0.29 0.00 0.40 0.00 -0.25 0.00 -0.35 0.00 0.30 11 6 0.00 0.00 -0.13 0.00 0.00 -0.23 0.00 0.00 -0.14 12 1 0.00 0.00 -0.38 0.00 0.00 -0.23 0.00 0.00 0.11 4 5 6 A A A Frequencies -- 534.8170 650.4657 747.8781 Red. masses -- 6.9599 6.8100 1.4397 Frc consts -- 1.1729 1.6976 0.4744 IR Inten -- 0.9723 0.4880 35.3184 Raman Activ -- 1.5730 3.5685 0.5380 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 0.00 0.26 0.23 0.00 0.00 0.00 -0.11 2 1 -0.26 -0.01 0.00 0.19 0.29 0.00 0.00 0.00 0.28 3 8 0.35 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.10 4 6 0.01 0.21 0.00 -0.26 0.23 0.00 0.00 0.00 -0.11 5 6 -0.03 0.28 0.00 -0.25 -0.23 0.00 0.00 0.00 -0.01 6 1 -0.26 0.01 0.00 -0.19 0.29 0.00 0.00 0.00 0.28 7 1 0.22 0.16 0.00 -0.01 -0.34 0.00 0.00 0.00 0.61 8 6 -0.36 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 -0.04 9 1 -0.33 0.00 0.02 0.00 0.07 0.00 0.16 0.00 0.09 10 1 -0.33 0.00 -0.02 0.00 0.07 0.00 -0.16 0.00 0.09 11 6 -0.03 -0.28 0.00 0.25 -0.23 0.00 0.00 0.00 -0.01 12 1 0.22 -0.16 0.00 0.01 -0.34 0.00 0.00 0.00 0.61 7 8 9 A A A Frequencies -- 770.3478 894.5182 928.5444 Red. masses -- 1.2250 5.0845 3.4785 Frc consts -- 0.4283 2.3971 1.7671 IR Inten -- 0.0000 3.0299 54.5722 Raman Activ -- 15.8092 15.6246 1.5096 Depolar (P) -- 0.7500 0.1223 0.5803 Depolar (U) -- 0.8571 0.2180 0.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.07 -0.12 0.00 -0.11 0.10 0.00 2 1 0.00 0.00 0.36 -0.18 -0.05 0.00 -0.28 0.23 0.00 3 8 0.00 0.00 0.00 -0.19 0.00 0.00 0.28 0.00 0.00 4 6 0.00 0.00 0.09 -0.07 0.12 0.00 -0.11 -0.10 0.00 5 6 0.00 0.00 0.05 0.03 0.29 0.00 -0.13 -0.03 0.00 6 1 0.00 0.00 -0.36 -0.18 0.05 0.00 -0.28 -0.23 0.00 7 1 0.00 0.00 -0.59 -0.17 0.40 0.00 -0.47 0.13 0.00 8 6 0.00 0.00 0.00 0.34 0.00 0.00 0.19 0.00 0.00 9 1 0.00 0.13 0.00 0.31 0.00 -0.01 0.16 0.00 -0.02 10 1 0.00 -0.13 0.00 0.31 0.00 0.01 0.16 0.00 0.02 11 6 0.00 0.00 -0.05 0.03 -0.29 0.00 -0.13 0.03 0.00 12 1 0.00 0.00 0.59 -0.17 -0.40 0.00 -0.47 -0.13 0.00 10 11 12 A A A Frequencies -- 944.9249 949.0660 976.3893 Red. masses -- 1.2041 1.2554 2.3652 Frc consts -- 0.6335 0.6662 1.3285 IR Inten -- 1.1368 0.0000 3.3188 Raman Activ -- 0.2320 0.6308 0.8029 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 0.08 0.00 0.00 0.08 -0.07 -0.06 0.00 2 1 0.00 0.00 -0.58 0.00 0.00 -0.56 -0.31 0.11 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.07 -0.06 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.06 -0.02 -0.15 0.00 6 1 0.00 0.00 -0.58 0.00 0.00 0.56 0.31 0.11 0.00 7 1 0.00 0.00 0.40 0.00 0.00 -0.42 -0.09 -0.12 0.00 8 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.21 0.00 9 1 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.56 0.00 10 1 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.56 0.00 11 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.02 -0.15 0.00 12 1 0.00 0.00 0.40 0.00 0.00 0.42 0.09 -0.12 0.00 13 14 15 A A A Frequencies -- 1021.8574 1034.4756 1099.2513 Red. masses -- 1.7105 4.1313 1.6199 Frc consts -- 1.0523 2.6048 1.1533 IR Inten -- 11.1634 1.8432 76.1186 Raman Activ -- 0.4754 5.8442 3.6994 Depolar (P) -- 0.7500 0.1712 0.7500 Depolar (U) -- 0.8571 0.2923 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.29 0.00 0.02 -0.09 0.00 2 1 0.00 0.00 0.15 0.12 0.30 0.00 -0.16 0.05 0.00 3 8 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.15 0.00 4 6 0.00 0.00 0.00 0.11 -0.29 0.00 -0.02 -0.09 0.00 5 6 0.00 0.00 -0.10 0.04 0.17 0.00 -0.05 0.01 0.00 6 1 0.00 0.00 0.15 0.12 -0.30 0.00 0.16 0.05 0.00 7 1 0.00 0.00 0.17 -0.34 0.34 0.00 -0.51 0.22 0.00 8 6 0.00 0.00 0.21 -0.15 0.00 0.00 0.00 -0.03 0.00 9 1 -0.59 0.00 -0.26 -0.14 0.00 0.02 0.00 -0.37 0.00 10 1 0.59 0.00 -0.26 -0.14 0.00 -0.02 0.00 -0.37 0.00 11 6 0.00 0.00 -0.10 0.04 -0.17 0.00 0.05 0.01 0.00 12 1 0.00 0.00 0.17 -0.34 -0.34 0.00 0.51 0.22 0.00 16 17 18 A A A Frequencies -- 1226.9657 1252.8201 1298.9128 Red. masses -- 1.0794 1.1393 1.8759 Frc consts -- 0.9574 1.0536 1.8647 IR Inten -- 0.0000 2.9875 110.1051 Raman Activ -- 8.0262 23.0181 1.0852 Depolar (P) -- 0.7500 0.6431 0.7500 Depolar (U) -- 0.8571 0.7828 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.05 0.00 0.06 -0.12 0.00 2 1 0.00 0.00 -0.06 -0.38 0.31 0.00 0.23 -0.25 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.17 0.00 4 6 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.06 -0.12 0.00 5 6 0.00 0.00 -0.06 0.03 0.02 0.00 -0.02 0.04 0.00 6 1 0.00 0.00 0.06 -0.38 -0.31 0.00 -0.23 -0.25 0.00 7 1 0.00 0.00 0.05 0.46 -0.19 0.00 0.54 -0.23 0.00 8 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.00 9 1 0.00 0.70 0.00 0.03 0.00 0.01 0.00 -0.05 0.00 10 1 0.00 -0.70 0.00 0.04 0.00 -0.01 0.00 -0.05 0.00 11 6 0.00 0.00 0.06 0.03 -0.02 0.00 0.02 0.04 0.00 12 1 0.00 0.00 -0.05 0.46 0.19 0.00 -0.54 -0.23 0.00 19 20 21 A A A Frequencies -- 1373.1256 1410.5105 1455.3917 Red. masses -- 1.2840 1.8187 1.4611 Frc consts -- 1.4264 2.1319 1.8234 IR Inten -- 2.5165 1.3840 0.3013 Raman Activ -- 0.3082 3.7349 1.7642 Depolar (P) -- 0.7500 0.7500 0.5939 Depolar (U) -- 0.8571 0.8571 0.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 -0.01 0.06 0.00 0.05 -0.07 0.00 2 1 -0.38 0.32 0.00 0.43 -0.28 0.00 -0.46 0.31 0.00 3 8 0.00 -0.06 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 4 6 -0.05 -0.01 0.00 0.01 0.06 0.00 0.05 0.07 0.00 5 6 -0.02 0.00 0.00 0.06 -0.10 0.00 0.07 -0.07 0.00 6 1 0.38 0.32 0.00 -0.43 -0.28 0.00 -0.46 -0.31 0.00 7 1 0.25 -0.13 0.00 -0.14 -0.01 0.00 -0.39 0.15 0.00 8 6 0.00 0.12 0.00 0.00 0.20 0.00 -0.05 0.00 0.00 9 1 0.00 -0.40 0.00 0.00 -0.43 0.00 -0.04 0.00 0.01 10 1 0.00 -0.40 0.00 0.00 -0.43 0.00 -0.04 0.00 -0.01 11 6 0.02 0.00 0.00 -0.06 -0.10 0.00 0.07 0.07 0.00 12 1 -0.25 -0.13 0.00 0.14 -0.01 0.00 -0.39 -0.15 0.00 22 23 24 A A A Frequencies -- 1529.5759 1715.5025 1772.0737 Red. masses -- 1.0955 6.0676 5.9450 Frc consts -- 1.5102 10.5208 10.9993 IR Inten -- 1.1776 44.5915 50.1335 Raman Activ -- 36.1435 0.1377 16.8683 Depolar (P) -- 0.4788 0.7500 0.0566 Depolar (U) -- 0.6476 0.8571 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.33 -0.05 0.00 0.32 -0.06 0.00 2 1 0.01 -0.02 0.00 -0.04 0.30 0.00 -0.13 0.35 0.00 3 8 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 0.00 0.00 4 6 -0.02 0.00 0.00 -0.33 -0.05 0.00 0.32 0.06 0.00 5 6 0.01 0.00 0.00 0.34 -0.04 0.00 -0.33 0.03 0.00 6 1 0.01 0.02 0.00 0.04 0.30 0.00 -0.13 -0.35 0.00 7 1 -0.02 0.01 0.00 -0.16 0.25 0.00 0.15 -0.25 0.00 8 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 9 1 0.55 0.00 0.44 0.00 0.30 0.00 0.20 0.00 0.11 10 1 0.55 0.00 -0.44 0.00 0.30 0.00 0.20 0.00 -0.11 11 6 0.01 0.00 0.00 -0.34 -0.04 0.00 -0.33 -0.03 0.00 12 1 -0.02 -0.01 0.00 0.16 0.25 0.00 0.15 0.25 0.00 25 26 27 A A A Frequencies -- 2982.0323 2985.3462 3199.1528 Red. masses -- 1.0581 1.1027 1.0867 Frc consts -- 5.5436 5.7904 6.5530 IR Inten -- 73.9776 42.2019 11.8733 Raman Activ -- 188.2562 130.4456 80.5825 Depolar (P) -- 0.1256 0.7500 0.7500 Depolar (U) -- 0.2232 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.15 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.11 -0.15 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.29 0.61 0.00 8 6 0.07 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 9 1 -0.41 0.00 0.58 0.43 0.00 -0.55 0.00 0.00 0.00 10 1 -0.40 0.00 -0.58 -0.44 0.00 -0.56 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.29 0.61 0.00 28 29 30 A A A Frequencies -- 3199.2848 3238.4506 3241.7593 Red. masses -- 1.0884 1.0962 1.0996 Frc consts -- 6.5637 6.7737 6.8082 IR Inten -- 2.8361 34.5248 4.3157 Raman Activ -- 94.5086 53.7253 207.9276 Depolar (P) -- 0.2536 0.7500 0.1239 Depolar (U) -- 0.4046 0.8571 0.2205 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 2 1 -0.11 -0.15 0.00 0.41 0.54 0.00 0.41 0.54 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 -0.04 0.00 -0.04 0.05 0.00 5 6 0.03 0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 1 -0.11 0.15 0.00 -0.41 0.54 0.00 0.41 -0.54 0.00 7 1 -0.29 -0.61 0.00 0.08 0.17 0.00 -0.08 -0.16 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.03 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.29 0.61 0.00 -0.08 0.17 0.00 -0.08 0.16 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 82.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 316.37334 352.01892 657.38765 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) 0.27377 0.24605 0.13175 Rotational constants (GHZ): 5.70447 5.12683 2.74532 Zero-point vibrational energy 260086.9 (Joules/Mol) 62.16227 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.26 594.34 716.68 769.48 935.87 (Kelvin) 1076.03 1108.36 1287.01 1335.97 1359.53 1365.49 1404.80 1470.22 1488.38 1581.58 1765.33 1802.53 1868.84 1975.62 2029.41 2093.98 2200.72 2468.22 2549.62 4290.47 4295.24 4602.86 4603.05 4659.40 4664.16 Zero-point correction= 0.099062 (Hartree/Particle) Thermal correction to Energy= 0.103991 Thermal correction to Enthalpy= 0.104935 Thermal correction to Gibbs Free Energy= 0.070839 Sum of electronic and zero-point Energies= -269.217448 Sum of electronic and thermal Energies= -269.212519 Sum of electronic and thermal Enthalpies= -269.211575 Sum of electronic and thermal Free Energies= -269.245671 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.255 18.287 71.760 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.128 Rotational 0.889 2.981 25.796 Vibrational 63.478 12.325 6.836 Vibration 1 0.614 1.915 2.825 Vibration 2 0.777 1.442 0.916 Vibration 3 0.854 1.254 0.663 Vibration 4 0.890 1.173 0.577 Q Log10(Q) Ln(Q) Total Bot 0.260762D-32 -32.583755 -75.026869 Total V=0 0.958186D+13 12.981450 29.890893 Vib (Bot) 0.921714D-45 -45.035404 -103.697850 Vib (Bot) 1 0.146878D+01 0.166957 0.384432 Vib (Bot) 2 0.427301D+00 -0.369266 -0.850266 Vib (Bot) 3 0.330500D+00 -0.480828 -1.107148 Vib (Bot) 4 0.297691D+00 -0.526234 -1.211698 Vib (V=0) 0.338689D+01 0.529801 1.219913 Vib (V=0) 1 0.205155D+01 0.312083 0.718597 Vib (V=0) 2 0.115771D+01 0.063601 0.146447 Vib (V=0) 3 0.109936D+01 0.041139 0.094727 Vib (V=0) 4 0.108191D+01 0.034191 0.078729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292084D+08 7.465508 17.189968 Rotational 0.968590D+05 4.986140 11.481012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058702 -0.000000043 0.000014310 2 1 0.000060924 -0.000000106 -0.000041771 3 8 0.000001252 0.000000529 0.000000392 4 6 0.000020873 -0.000000009 0.000057474 5 6 -0.000171967 0.000000042 -0.000033407 6 1 -0.000034846 -0.000000121 0.000065159 7 1 0.000011830 -0.000000335 -0.000000118 8 6 0.000123450 -0.000000146 0.000110841 9 1 -0.000009687 -0.000006152 -0.000008644 10 1 -0.000009469 0.000006597 -0.000008438 11 6 -0.000052239 0.000000064 -0.000167484 12 1 0.000001176 -0.000000320 0.000011684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171967 RMS 0.000054770 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000059( 1) 0.000000( 13) 0.000014( 25) 2 H 0.000061( 2) 0.000000( 14) -0.000042( 26) 3 O 0.000001( 3) 0.000001( 15) 0.000000( 27) 4 C 0.000021( 4) 0.000000( 16) 0.000057( 28) 5 C -0.000172( 5) 0.000000( 17) -0.000033( 29) 6 H -0.000035( 6) 0.000000( 18) 0.000065( 30) 7 H 0.000012( 7) 0.000000( 19) 0.000000( 31) 8 C 0.000123( 8) 0.000000( 20) 0.000111( 32) 9 H -0.000010( 9) -0.000006( 21) -0.000009( 33) 10 H -0.000009( 10) 0.000007( 22) -0.000008( 34) 11 C -0.000052( 11) 0.000000( 23) -0.000167( 35) 12 H 0.000001( 12) 0.000000( 24) 0.000012( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000171967 RMS 0.000054770 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 --- 0.00200 0.01564 0.01931 0.03676 0.04756 Eigenvalues --- 0.04964 0.05216 0.06318 0.06345 0.08004 Eigenvalues --- 0.09169 0.10244 0.11800 0.13796 0.18043 Eigenvalues --- 0.18616 0.19399 0.20867 0.25382 0.37337 Eigenvalues --- 0.47503 0.62138 0.70972 0.72635 0.82172 Eigenvalues --- 0.83880 0.95433 0.97551 1.44487 1.52847 Angle between quadratic step and forces= 56.90 degrees. Linear search not attempted -- first point. TrRot= -0.000030 0.000013 -0.000027 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.46202 0.00006 0.00000 0.00009 0.00006 -0.46196 Y1 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00009 Z1 2.54031 0.00001 0.00000 -0.00019 -0.00022 2.54009 X2 -0.62141 0.00006 0.00000 0.00079 0.00076 -0.62066 Y2 -0.00012 0.00000 0.00000 -0.00005 -0.00004 -0.00016 Z2 4.58272 -0.00004 0.00000 -0.00026 -0.00028 4.58244 X3 2.03679 0.00000 0.00000 -0.00002 -0.00005 2.03674 Y3 0.00004 0.00000 0.00000 0.00011 0.00013 0.00018 Z3 1.82102 0.00000 0.00000 -0.00002 -0.00004 1.82097 X4 2.47294 0.00002 0.00000 -0.00018 -0.00021 2.47273 Y4 0.00026 0.00000 0.00000 0.00000 0.00003 0.00029 Z4 -0.74243 0.00006 0.00000 0.00012 0.00009 -0.74234 X5 0.67892 -0.00017 0.00000 -0.00027 -0.00030 0.67862 Y5 0.00019 0.00000 0.00000 -0.00005 -0.00003 0.00016 Z5 -2.51153 -0.00003 0.00000 0.00004 0.00001 -2.51152 X6 4.48484 -0.00003 0.00000 -0.00017 -0.00020 4.48464 Y6 0.00051 0.00000 0.00000 -0.00005 -0.00001 0.00050 Z6 -1.12858 0.00007 0.00000 0.00081 0.00078 -1.12780 X7 1.26307 0.00001 0.00000 -0.00004 -0.00007 1.26300 Y7 0.00041 0.00000 0.00000 -0.00016 -0.00014 0.00027 Z7 -4.47920 0.00000 0.00000 0.00010 0.00008 -4.47912 X8 -2.10423 0.00012 0.00000 0.00012 0.00009 -2.10414 Y8 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00014 Z8 -1.88131 0.00011 0.00000 0.00011 0.00008 -1.88123 X9 -3.05133 -0.00001 0.00000 -0.00011 -0.00013 -3.05146 Y9 -1.65253 -0.00001 0.00000 0.00018 0.00018 -1.65235 Z9 -2.72826 -0.00001 0.00000 -0.00009 -0.00012 -2.72838 X10 -3.05178 -0.00001 0.00000 0.00003 -0.00001 -3.05179 Y10 1.65189 0.00001 0.00000 0.00005 0.00004 1.65193 Z10 -2.72830 -0.00001 0.00000 0.00003 0.00000 -2.72830 X11 -2.42016 -0.00005 0.00000 0.00001 -0.00002 -2.42018 Y11 -0.00020 0.00000 0.00000 -0.00005 -0.00005 -0.00025 Z11 0.95476 -0.00017 0.00000 -0.00028 -0.00030 0.95446 X12 -4.31041 0.00000 0.00000 0.00010 0.00007 -4.31034 Y12 -0.00028 0.00000 0.00000 -0.00016 -0.00017 -0.00045 Z12 1.75469 0.00001 0.00000 -0.00005 -0.00008 1.75461 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.202828D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H6O1|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||4H-Pyran||0,1|C,-0.2444918901,-0. 0000555806,1.3442732123|H,-0.3288386166,-0.0000653102,2.4250710038|O,1 .0778225231,0.0000220409,0.9636397555|C,1.30862391,0.000137478,-0.3928 745362|C,0.3592698574,0.0001003665,-1.3290454122|H,2.3732748032,0.0002 707354,-0.5972197029|H,0.6683859825,0.0002176382,-2.3702886078|C,-1.11 35109477,-0.0000965215,-0.9955474146|H,-1.6146953514,-0.8744817374,-1. 4437344156|H,-1.6149338724,0.8741401436,-1.4437531643|C,-1.2806915045, -0.00010375,0.5052381781|H,-2.2809686661,-0.0001497517,0.9285415438||V ersion=x86-Win32-G03RevB.04|State=1-A|HF=-269.3165099|RMSD=9.728e-009| RMSF=5.477e-005|Dipole=-0.2413289,0.0000167,-0.2157651|DipoleDeriv=0.9 909113,0.0000791,-0.2079569,0.0000495,-0.0156382,-0.0000145,-0.1227551 ,-0.0000074,0.3505876,0.0412557,-0.0000075,0.0131672,-0.0000113,0.1397 396,-0.0000015,0.0253874,0.0000057,-0.0943034,-1.050784,-0.0000833,0.2 695433,-0.0000468,-0.1681471,0.0000897,0.2695435,0.0000573,-1.1112757, 0.3219009,0.0000447,-0.0476826,0.0000449,-0.0156385,-0.0000823,-0.1328 846,-0.0000633,1.019596,-0.0582487,0.0000312,-0.1854211,0.0000296,-0.2 59656,-0.0000181,0.0020574,-0.0000241,-0.0963038,-0.0883445,-0.0000253 ,0.0399304,-0.0000315,0.1397398,0.0000063,0.0277102,0.0000079,0.035297 3,0.0166489,-0.0000148,0.0709982,-0.0000183,0.1249019,0.0000234,0.0689 968,0.0000221,-0.0893996,0.1294091,-0.0000167,0.0949264,-0.0000339,0.3 652084,0.0000077,0.0949266,0.0000231,0.1081056,-0.0569938,-0.0744952,- 0.0675234,-0.1137342,-0.0879038,-0.1016972,-0.0675277,-0.0666152,-0.04 18603,-0.0570367,0.0745048,-0.067544,0.1137393,-0.0878515,0.1016781,-0 .0675396,0.0666002,-0.0418574,-0.1161517,-0.0000056,0.0085546,0.000023 4,-0.2596568,0.000005,-0.1789246,-0.0000134,-0.038402,-0.0725664,-0.00 00113,0.079008,-0.0000108,0.1249021,0.0000034,0.0810097,0.0000073,-0.0 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