Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4576. 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 17-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; -------------- o-Benzoquinone -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78037 -0.67357 0.0001 C 0.78042 -0.67352 -0.00043 C 1.4534 0.63808 -0.00005 C 0.73144 1.77901 0.00053 C -0.73156 1.77896 0.0008 C -1.45344 0.63797 0.00055 O -1.38785 -1.72965 -0.0005 O 1.38798 -1.72955 -0.00094 H 2.53942 0.63326 -0.00028 H 1.23468 2.74287 0.00078 H -1.23488 2.74278 0.00119 H -2.53947 0.63308 0.00071 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 -0.780374 -0.673572 0.000104 2 6 0 0.780423 -0.673515 -0.000431 3 6 0 1.453398 0.638080 -0.000045 4 6 0 0.731435 1.779010 0.000534 5 6 0 -0.731565 1.778957 0.000803 6 6 0 -1.453444 0.637975 0.000552 7 8 0 -1.387854 -1.729650 -0.000503 8 8 0 1.387980 -1.729549 -0.000936 9 1 0 2.539424 0.633261 -0.000275 10 1 0 1.234682 2.742868 0.000784 11 1 0 -1.234881 2.742779 0.001194 12 1 0 -2.539470 0.633077 0.000711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560797 0.000000 3 C 2.590399 1.474171 0.000000 4 C 2.881098 2.453015 1.350167 0.000000 5 C 2.453015 2.881099 2.464886 1.463000 0.000000 6 C 1.474171 2.590399 2.906842 2.464885 1.350167 7 O 1.218332 2.411814 3.698494 4.099034 3.569459 8 O 2.411814 1.218332 2.368533 3.569459 4.099035 9 H 3.567754 2.191289 1.086037 2.140459 3.465831 10 H 3.966423 3.446452 2.116121 1.087327 2.189806 11 H 3.446452 3.966424 3.414176 2.189805 1.087327 12 H 2.191290 3.567755 3.992871 3.465831 2.140458 6 7 8 9 10 6 C 0.000000 7 O 2.368533 0.000000 8 O 3.698494 2.775835 0.000000 9 H 3.992871 4.583324 2.628440 0.000000 10 H 3.414176 5.184700 4.475044 2.480482 0.000000 11 H 2.116122 4.475044 5.184700 4.323822 2.469563 12 H 1.086037 2.628440 4.583325 5.078894 4.323822 11 12 11 H 0.000000 12 H 2.480483 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] 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 -0.673544 0.780398 0.000104 2 6 0 -0.673544 -0.780398 -0.000431 3 6 0 0.638027 -1.453421 -0.000045 4 6 0 1.778983 -0.731501 0.000534 5 6 0 1.778984 0.731499 0.000803 6 6 0 0.638028 1.453421 0.000552 7 8 0 -1.729599 1.387918 -0.000503 8 8 0 -1.729600 -1.387916 -0.000936 9 1 0 0.633168 -2.539447 -0.000275 10 1 0 2.742822 -1.234783 0.000784 11 1 0 2.742824 1.234780 0.001194 12 1 0 0.633170 2.539446 0.000711 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2426997 2.4312345 1.3894704 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.272813192820 1.474739327409 0.000195747864 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 -1.272813192820 1.474739327409 0.000195747864 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 -1.272813192820 1.474739327409 0.000195747864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.272813192820 1.474739327409 0.000195747864 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.272814123858 -1.474738946843 -0.000813559022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.272814123858 -1.474738946843 -0.000813559022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.272814123858 -1.474738946843 -0.000813559022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.272814123858 -1.474738946843 -0.000813559022 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.205696125064 -2.746567879837 -0.000085959280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.205696125064 -2.746567879837 -0.000085959280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.205696125064 -2.746567879837 -0.000085959280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.205696125064 -2.746567879837 -0.000085959280 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.361790919386 -1.382335849105 0.001008374132 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.361790919386 -1.382335849105 0.001008374132 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.361790919386 -1.382335849105 0.001008374132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.361790919386 -1.382335849105 0.001008374132 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.361792479038 1.382333485750 0.001516534170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.361792479038 1.382333485750 0.001516534170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.361792479038 1.382333485750 0.001516534170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.361792479038 1.382333485750 0.001516534170 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.205698249093 2.746566729980 0.001043598212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.205698249093 2.746566729980 0.001043598212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.205698249093 2.746566729980 0.001043598212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.205698249093 2.746566729980 0.001043598212 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 -3.268467569382 2.622785205046 -0.000949632115 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 O7 Shell 26 SP 3 bf 92 - 95 -3.268467569382 2.622785205046 -0.000949632115 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 O7 Shell 27 SP 1 bf 96 - 99 -3.268467569382 2.622785205046 -0.000949632115 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 -3.268467569382 2.622785205046 -0.000949632115 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 -3.268470601632 -2.622781910609 -0.001769179581 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 O8 Shell 30 SP 3 bf 107 - 110 -3.268470601632 -2.622781910609 -0.001769179581 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 O8 Shell 31 SP 1 bf 111 - 114 -3.268470601632 -2.622781910609 -0.001769179581 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 -3.268470601632 -2.622781910609 -0.001769179581 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 1.196514006791 -4.798859394430 -0.000519831311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 1.196514006791 -4.798859394430 -0.000519831311 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 5.183183341158 -2.333401633204 0.001481616207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 5.183183341158 -2.333401633204 0.001481616207 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 5.183186687006 2.333395223113 0.002256411367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 5.183186687006 2.333395223113 0.002256411367 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 1.196518597728 4.798858244903 0.001343880853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 1.196518597728 4.798858244903 0.001343880853 0.1612777588D+00 0.1000000000D+01 There are 128 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -381.440483250 A.U. after 14 cycles Convg = 0.9868D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 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. 32 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 221 with in-core refinement. Isotropic polarizability for W= 0.000000 61.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16377 -19.16377 -10.29026 -10.29009 -10.23984 Alpha occ. eigenvalues -- -10.23951 -10.22195 -10.22194 -1.06911 -1.04370 Alpha occ. eigenvalues -- -0.86611 -0.77601 -0.71897 -0.62266 -0.60611 Alpha occ. eigenvalues -- -0.52343 -0.50765 -0.48034 -0.45628 -0.44399 Alpha occ. eigenvalues -- -0.44109 -0.41236 -0.39729 -0.38245 -0.35268 Alpha occ. eigenvalues -- -0.29855 -0.26734 -0.24941 Alpha virt. eigenvalues -- -0.13189 -0.00597 -0.00162 0.07303 0.12152 Alpha virt. eigenvalues -- 0.13727 0.15357 0.15875 0.18956 0.22751 Alpha virt. eigenvalues -- 0.28818 0.29220 0.31425 0.33179 0.45128 Alpha virt. eigenvalues -- 0.47871 0.48648 0.50305 0.51277 0.54523 Alpha virt. eigenvalues -- 0.56339 0.56755 0.58784 0.62780 0.63106 Alpha virt. eigenvalues -- 0.63486 0.65097 0.67370 0.73707 0.73783 Alpha virt. eigenvalues -- 0.80334 0.81371 0.82765 0.83486 0.87472 Alpha virt. eigenvalues -- 0.88880 0.89156 0.94194 0.96064 0.97338 Alpha virt. eigenvalues -- 0.99927 1.03907 1.05382 1.08812 1.13777 Alpha virt. eigenvalues -- 1.14374 1.20718 1.22850 1.31752 1.37137 Alpha virt. eigenvalues -- 1.37594 1.40620 1.41256 1.44473 1.46005 Alpha virt. eigenvalues -- 1.51310 1.63248 1.69165 1.71584 1.73103 Alpha virt. eigenvalues -- 1.79502 1.81278 1.85390 1.85496 1.88369 Alpha virt. eigenvalues -- 1.90077 1.93201 1.93877 2.01228 2.04006 Alpha virt. eigenvalues -- 2.05799 2.08558 2.10347 2.15745 2.24018 Alpha virt. eigenvalues -- 2.27360 2.28453 2.33353 2.49861 2.50554 Alpha virt. eigenvalues -- 2.56667 2.56824 2.61655 2.65743 2.68804 Alpha virt. eigenvalues -- 2.75356 2.79483 2.79583 2.95010 3.01995 Alpha virt. eigenvalues -- 3.20282 3.28115 3.81720 4.01727 4.04449 Alpha virt. eigenvalues -- 4.13647 4.22071 4.33648 4.49143 4.89372 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16377 -19.16377 -10.29026 -10.29009 -10.23984 1 1 C 1S -0.00008 -0.00001 0.70204 -0.70229 -0.00003 2 2S -0.00005 0.00033 0.03464 -0.03560 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124 2S -0.00090 -0.00437 0.10438 0.13342 125 11 H 1S 0.00000 0.00000 -0.00001 -0.00071 0.21627 126 2S 0.00000 -0.00015 -0.00071 -0.00288 0.10438 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 0.00001 0.00000 -0.00015 -0.00090 126 127 128 126 2S 0.13342 127 12 H 1S -0.00090 0.21384 128 2S -0.00437 0.10083 0.13259 Gross orbital populations: 1 1 1 C 1S 1.99232 2 2S 0.72785 3 2PX 0.74863 4 2PY 0.73725 5 2PZ 0.48687 6 3S 0.43262 7 3PX 0.03982 8 3PY 0.11362 9 3PZ 0.29651 10 4XX 0.01692 11 4YY 0.00881 12 4ZZ -0.02602 13 4XY 0.02612 14 4XZ 0.01299 15 4YZ 0.00484 16 2 C 1S 1.99232 17 2S 0.72785 18 2PX 0.74863 19 2PY 0.73725 20 2PZ 0.48687 21 3S 0.43262 22 3PX 0.03982 23 3PY 0.11362 24 3PZ 0.29651 25 4XX 0.01692 26 4YY 0.00881 27 4ZZ -0.02602 28 4XY 0.02612 29 4XZ 0.01299 30 4YZ 0.00484 31 3 C 1S 1.99192 32 2S 0.71236 33 2PX 0.75456 34 2PY 0.75829 35 2PZ 0.56226 36 3S 0.54944 37 3PX 0.18948 38 3PY 0.22152 39 3PZ 0.41797 40 4XX 0.00142 41 4YY 0.01464 42 4ZZ -0.02391 43 4XY 0.01045 44 4XZ 0.00412 45 4YZ 0.00223 46 4 C 1S 1.99193 47 2S 0.71621 48 2PX 0.77909 49 2PY 0.74371 50 2PZ 0.53310 51 3S 0.53109 52 3PX 0.23095 53 3PY 0.18126 54 3PZ 0.40315 55 4XX 0.01131 56 4YY 0.00300 57 4ZZ -0.02451 58 4XY 0.01247 59 4XZ 0.00342 60 4YZ 0.00474 61 5 C 1S 1.99193 62 2S 0.71621 63 2PX 0.77909 64 2PY 0.74371 65 2PZ 0.53310 66 3S 0.53109 67 3PX 0.23095 68 3PY 0.18126 69 3PZ 0.40315 70 4XX 0.01131 71 4YY 0.00300 72 4ZZ -0.02451 73 4XY 0.01247 74 4XZ 0.00342 75 4YZ 0.00474 76 6 C 1S 1.99192 77 2S 0.71236 78 2PX 0.75456 79 2PY 0.75829 80 2PZ 0.56226 81 3S 0.54944 82 3PX 0.18948 83 3PY 0.22152 84 3PZ 0.41797 85 4XX 0.00142 86 4YY 0.01464 87 4ZZ -0.02391 88 4XY 0.01045 89 4XZ 0.00412 90 4YZ 0.00223 91 7 O 1S 1.99246 92 2S 0.91434 93 2PX 0.99399 94 2PY 1.09546 95 2PZ 0.75938 96 3S 1.05858 97 3PX 0.49267 98 3PY 0.62153 99 3PZ 0.49749 100 4XX -0.00457 101 4YY -0.01285 102 4ZZ -0.00805 103 4XY 0.00834 104 4XZ 0.00834 105 4YZ 0.00260 106 8 O 1S 1.99246 107 2S 0.91434 108 2PX 0.99399 109 2PY 1.09546 110 2PZ 0.75938 111 3S 1.05858 112 3PX 0.49267 113 3PY 0.62153 114 3PZ 0.49749 115 4XX -0.00457 116 4YY -0.01285 117 4ZZ -0.00805 118 4XY 0.00834 119 4XZ 0.00834 120 4YZ 0.00260 121 9 H 1S 0.52614 122 2S 0.30790 123 10 H 1S 0.53054 124 2S 0.30890 125 11 H 1S 0.53054 126 2S 0.30890 127 12 H 1S 0.52614 128 2S 0.30790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717461 0.235654 -0.087731 -0.009346 -0.004345 0.323688 2 C 0.235654 4.717460 0.323688 -0.004345 -0.009346 -0.087730 3 C -0.087731 0.323688 5.193954 0.524534 -0.043677 -0.000386 4 C -0.009346 -0.004345 0.524534 4.937842 0.429768 -0.043677 5 C -0.004345 -0.009346 -0.043677 0.429768 4.937842 0.524534 6 C 0.323688 -0.087730 -0.000386 -0.043677 0.524534 5.193955 7 O 0.525050 -0.062293 0.004802 -0.000143 0.005094 -0.068551 8 O -0.062293 0.525050 -0.068551 0.005094 -0.000143 0.004802 9 H 0.004410 -0.026276 0.346392 -0.037982 0.004567 -0.000533 10 H -0.000176 0.003048 -0.030498 0.356432 -0.041820 0.004743 11 H 0.003048 -0.000176 0.004743 -0.041820 0.356432 -0.030498 12 H -0.026276 0.004410 -0.000533 0.004567 -0.037982 0.346392 7 8 9 10 11 12 1 C 0.525050 -0.062293 0.004410 -0.000176 0.003048 -0.026276 2 C -0.062293 0.525050 -0.026276 0.003048 -0.000176 0.004410 3 C 0.004802 -0.068551 0.346392 -0.030498 0.004743 -0.000533 4 C -0.000143 0.005094 -0.037982 0.356432 -0.041820 0.004567 5 C 0.005094 -0.000143 0.004567 -0.041820 0.356432 -0.037982 6 C -0.068551 0.004802 -0.000533 0.004743 -0.030498 0.346392 7 O 8.016718 -0.002562 -0.000046 0.000001 -0.000078 0.001731 8 O -0.002562 8.016718 0.001731 -0.000078 0.000001 -0.000046 9 H -0.000046 0.001731 0.548087 -0.006178 -0.000151 0.000014 10 H 0.000001 -0.000078 -0.006178 0.558439 -0.004322 -0.000151 11 H -0.000078 0.000001 -0.000151 -0.004322 0.558439 -0.006178 12 H 0.001731 -0.000046 0.000014 -0.000151 -0.006178 0.548086 Mulliken atomic charges: 1 1 C 0.380858 2 C 0.380858 3 C -0.166738 4 C -0.120925 5 C -0.120925 6 C -0.166739 7 O -0.419721 8 O -0.419722 9 H 0.165967 10 H 0.160560 11 H 0.160560 12 H 0.165967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.380858 2 C 0.380858 3 C -0.000771 4 C 0.039635 5 C 0.039635 6 C -0.000772 7 O -0.419721 8 O -0.419722 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.541247 2 C 0.541247 3 C -0.162386 4 C 0.098060 5 C 0.098060 6 C -0.162386 7 O -0.546894 8 O -0.546895 9 H 0.043657 10 H 0.026317 11 H 0.026317 12 H 0.043657 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.541247 2 C 0.541247 3 C -0.118730 4 C 0.124377 5 C 0.124377 6 C -0.118729 7 O -0.546894 8 O -0.546895 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 807.1682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3392 Y= 0.0000 Z= 0.0024 Tot= 5.3392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2639 YY= -43.4977 ZZ= -44.5211 XY= 0.0000 XZ= -0.0018 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1696 YY= 1.5965 ZZ= 0.5731 XY= 0.0000 XZ= -0.0018 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9694 YYY= 0.0000 ZZZ= -0.0099 XYY= 10.9269 XXY= 0.0000 XXZ= 0.0140 XZZ= -8.2909 YZZ= 0.0000 YYZ= 0.0044 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.7229 YYYY= -402.8684 ZZZZ= -41.2673 XXXY= 0.0000 XXXZ= -0.0903 YYYX= 0.0000 YYYZ= -0.0319 ZZZX= -0.0981 ZZZY= -0.0399 XXYY= -171.2820 XXZZ= -99.2938 YYZZ= -80.8533 XXYZ= -0.0137 YYXZ= -0.0365 ZZXY= 0.0000 N-N= 3.250806229935D+02 E-N=-1.539795290550D+03 KE= 3.779749318484D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16377 29.02408 2 (A)--O -19.16377 29.02853 3 (A)--O -10.29026 15.88139 4 (A)--O -10.29009 15.88943 5 (A)--O -10.23984 15.87640 6 (A)--O -10.23951 15.88477 7 (A)--O -10.22195 15.88014 8 (A)--O -10.22194 15.87910 9 (A)--O -1.06911 2.57690 10 (A)--O -1.04370 2.77796 11 (A)--O -0.86611 1.54264 12 (A)--O -0.77601 1.67897 13 (A)--O -0.71897 1.70257 14 (A)--O -0.62266 1.47728 15 (A)--O -0.60611 1.66442 16 (A)--O -0.52343 1.31159 17 (A)--O -0.50765 1.47235 18 (A)--O -0.48034 1.79307 19 (A)--O -0.45628 1.58176 20 (A)--O -0.44399 1.35556 21 (A)--O -0.44109 2.23297 22 (A)--O -0.41236 1.81572 23 (A)--O -0.39729 1.44664 24 (A)--O -0.38245 1.81104 25 (A)--O -0.35268 1.24207 26 (A)--O -0.29855 2.45568 27 (A)--O -0.26734 1.39331 28 (A)--O -0.24941 2.31111 29 (A)--V -0.13189 1.75059 30 (A)--V -0.00597 1.62035 31 (A)--V -0.00162 1.73630 32 (A)--V 0.07303 0.96316 33 (A)--V 0.12152 1.04545 34 (A)--V 0.13727 2.02754 35 (A)--V 0.15357 1.26366 36 (A)--V 0.15875 1.19149 37 (A)--V 0.18956 2.17587 38 (A)--V 0.22751 1.71152 39 (A)--V 0.28818 2.04334 40 (A)--V 0.29220 2.20661 41 (A)--V 0.31425 1.53923 42 (A)--V 0.33179 1.82788 43 (A)--V 0.45128 2.86427 44 (A)--V 0.47871 1.99690 45 (A)--V 0.48648 1.79479 46 (A)--V 0.50305 1.97144 47 (A)--V 0.51277 2.12713 48 (A)--V 0.54523 2.10135 49 (A)--V 0.56339 2.03788 50 (A)--V 0.56755 2.07163 51 (A)--V 0.58784 1.84241 52 (A)--V 0.62780 2.45457 53 (A)--V 0.63106 2.19549 54 (A)--V 0.63486 2.16854 55 (A)--V 0.65097 2.95538 56 (A)--V 0.67370 3.43021 57 (A)--V 0.73707 2.48144 58 (A)--V 0.73783 2.14944 59 (A)--V 0.80334 2.81680 60 (A)--V 0.81371 2.48949 61 (A)--V 0.82765 2.71709 62 (A)--V 0.83486 2.55062 63 (A)--V 0.87472 2.51149 64 (A)--V 0.88880 2.56320 65 (A)--V 0.89156 2.65035 66 (A)--V 0.94194 2.30734 67 (A)--V 0.96064 3.50696 68 (A)--V 0.97338 2.23849 69 (A)--V 0.99927 2.48048 70 (A)--V 1.03907 3.37978 71 (A)--V 1.05382 2.41252 72 (A)--V 1.08812 2.60412 73 (A)--V 1.13777 3.22184 74 (A)--V 1.14374 2.51488 75 (A)--V 1.20718 2.37525 76 (A)--V 1.22850 2.35089 77 (A)--V 1.31752 2.63912 78 (A)--V 1.37137 2.62338 79 (A)--V 1.37594 2.54810 80 (A)--V 1.40620 2.59245 81 (A)--V 1.41256 2.61115 82 (A)--V 1.44473 2.66061 83 (A)--V 1.46005 2.69853 84 (A)--V 1.51310 2.74571 85 (A)--V 1.63248 3.18733 86 (A)--V 1.69165 2.89112 87 (A)--V 1.71584 2.80431 88 (A)--V 1.73103 3.08657 89 (A)--V 1.79502 3.11020 90 (A)--V 1.81278 2.87037 91 (A)--V 1.85390 3.21353 92 (A)--V 1.85496 3.10710 93 (A)--V 1.88369 3.20464 94 (A)--V 1.90077 3.41260 95 (A)--V 1.93201 3.17621 96 (A)--V 1.93877 3.55744 97 (A)--V 2.01228 3.24372 98 (A)--V 2.04006 4.07400 99 (A)--V 2.05799 3.28231 100 (A)--V 2.08558 3.56311 101 (A)--V 2.10347 3.68070 102 (A)--V 2.15745 3.39813 103 (A)--V 2.24018 3.49726 104 (A)--V 2.27360 3.78080 105 (A)--V 2.28453 3.57295 106 (A)--V 2.33353 3.85316 107 (A)--V 2.49861 3.73876 108 (A)--V 2.50554 4.10767 109 (A)--V 2.56667 3.87915 110 (A)--V 2.56824 4.26388 111 (A)--V 2.61655 4.33228 112 (A)--V 2.65743 3.92353 113 (A)--V 2.68804 4.41178 114 (A)--V 2.75356 4.63203 115 (A)--V 2.79483 4.61484 116 (A)--V 2.79583 4.59773 117 (A)--V 2.95010 5.00521 118 (A)--V 3.01995 5.12590 119 (A)--V 3.20282 4.85345 120 (A)--V 3.28115 5.21783 121 (A)--V 3.81720 10.20361 122 (A)--V 4.01727 10.16576 123 (A)--V 4.04449 10.16420 124 (A)--V 4.13647 10.46699 125 (A)--V 4.22071 10.29517 126 (A)--V 4.33648 10.33687 127 (A)--V 4.49143 10.54733 128 (A)--V 4.89372 12.03534 Total kinetic energy from orbitals= 3.779749318484D+02 Exact polarizability: 84.296 0.000 76.736 0.023 0.010 24.710 Approx polarizability: 157.911 0.000 130.507 0.049 0.015 38.125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164184 -0.000205275 -0.000075091 2 6 0.000164101 -0.000205630 0.000043778 3 6 -0.000004861 0.000094857 -0.000010062 4 6 0.000153058 0.000016310 0.000000912 5 6 -0.000152761 0.000016208 -0.000001072 6 6 0.000004843 0.000095020 0.000027134 7 8 0.000078820 0.000136233 0.000024823 8 8 -0.000078846 0.000136497 -0.000008791 9 1 -0.000047940 0.000001471 -0.000000100 10 1 -0.000022840 -0.000043531 0.000001968 11 1 0.000022684 -0.000043540 -0.000003620 12 1 0.000047926 0.000001380 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205630 RMS 0.000086895 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000164( 1) -0.000205( 13) -0.000075( 25) 2 C 0.000164( 2) -0.000206( 14) 0.000044( 26) 3 C -0.000005( 3) 0.000095( 15) -0.000010( 27) 4 C 0.000153( 4) 0.000016( 16) 0.000001( 28) 5 C -0.000153( 5) 0.000016( 17) -0.000001( 29) 6 C 0.000005( 6) 0.000095( 18) 0.000027( 30) 7 O 0.000079( 7) 0.000136( 19) 0.000025( 31) 8 O -0.000079( 8) 0.000136( 20) -0.000009( 32) 9 H -0.000048( 9) 0.000001( 21) 0.000000( 33) 10 H -0.000023( 10) -0.000044( 22) 0.000002( 34) 11 H 0.000023( 11) -0.000044( 23) -0.000004( 35) 12 H 0.000048( 12) 0.000001( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000205630 RMS 0.000086895 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 325.0806229935 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) = -381.436664242 A.U. after 10 cycles Convg = 0.2243D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16301 -19.16300 -10.28968 -10.28952 -10.24249 Alpha occ. eigenvalues -- -10.24216 -10.22414 -10.22414 -1.06805 -1.04263 Alpha occ. eigenvalues -- -0.86824 -0.77812 -0.72041 -0.62372 -0.60801 Alpha occ. eigenvalues -- -0.52583 -0.50866 -0.48119 -0.45785 -0.44357 Alpha occ. eigenvalues -- -0.44015 -0.41350 -0.39936 -0.38147 -0.35465 Alpha occ. eigenvalues -- -0.29740 -0.26899 -0.24855 Alpha virt. eigenvalues -- -0.13226 -0.00691 -0.00302 0.06753 0.11806 Alpha virt. eigenvalues -- 0.13632 0.14817 0.15525 0.18748 0.22775 Alpha virt. eigenvalues -- 0.28612 0.29120 0.31175 0.33216 0.44966 Alpha virt. eigenvalues -- 0.47713 0.48493 0.50090 0.51127 0.54193 Alpha virt. eigenvalues -- 0.56124 0.56634 0.58445 0.62724 0.62908 Alpha virt. eigenvalues -- 0.63291 0.65207 0.67430 0.73669 0.73784 Alpha virt. eigenvalues -- 0.79866 0.81588 0.82458 0.83255 0.87318 Alpha virt. eigenvalues -- 0.88654 0.88947 0.94127 0.96291 0.97207 Alpha virt. eigenvalues -- 0.99908 1.04140 1.05276 1.08681 1.13912 Alpha virt. eigenvalues -- 1.14404 1.20591 1.22817 1.31628 1.36951 Alpha virt. eigenvalues -- 1.37550 1.40612 1.41164 1.44294 1.45784 Alpha virt. eigenvalues -- 1.51288 1.63196 1.69155 1.71727 1.73142 Alpha virt. eigenvalues -- 1.79456 1.81395 1.85239 1.85466 1.88372 Alpha virt. eigenvalues -- 1.89886 1.93164 1.93678 2.01355 2.03991 Alpha virt. eigenvalues -- 2.05715 2.08470 2.10176 2.15518 2.23948 Alpha virt. eigenvalues -- 2.27304 2.28266 2.33351 2.49979 2.50413 Alpha virt. eigenvalues -- 2.56489 2.56665 2.61540 2.65846 2.68631 Alpha virt. eigenvalues -- 2.75323 2.79266 2.79565 2.95192 3.02136 Alpha virt. eigenvalues -- 3.20301 3.27943 3.81872 4.01516 4.04399 Alpha virt. eigenvalues -- 4.13534 4.21967 4.33547 4.48967 4.89438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721194 0.234804 -0.088978 -0.009092 -0.004159 0.319885 2 C 0.234804 4.721193 0.319886 -0.004159 -0.009092 -0.088978 3 C -0.088978 0.319886 5.198090 0.523422 -0.043352 0.000070 4 C -0.009092 -0.004159 0.523422 4.942485 0.429962 -0.043352 5 C -0.004159 -0.009092 -0.043352 0.429962 4.942485 0.523422 6 C 0.319885 -0.088978 0.000070 -0.043352 0.523422 5.198091 7 O 0.525432 -0.062354 0.004802 -0.000134 0.005088 -0.068272 8 O -0.062354 0.525432 -0.068272 0.005088 -0.000134 0.004802 9 H 0.004429 -0.025071 0.345615 -0.038776 0.004563 -0.000538 10 H -0.000200 0.003068 -0.030829 0.354911 -0.043256 0.004844 11 H 0.003068 -0.000200 0.004844 -0.043256 0.354911 -0.030829 12 H -0.025071 0.004429 -0.000538 0.004563 -0.038776 0.345616 7 8 9 10 11 12 1 C 0.525432 -0.062354 0.004429 -0.000200 0.003068 -0.025071 2 C -0.062354 0.525432 -0.025071 0.003068 -0.000200 0.004429 3 C 0.004802 -0.068272 0.345615 -0.030829 0.004844 -0.000538 4 C -0.000134 0.005088 -0.038776 0.354911 -0.043256 0.004563 5 C 0.005088 -0.000134 0.004563 -0.043256 0.354911 -0.038776 6 C -0.068272 0.004802 -0.000538 0.004844 -0.030829 0.345616 7 O 8.007029 -0.002583 -0.000047 0.000001 -0.000080 0.001806 8 O -0.002583 8.007029 0.001806 -0.000080 0.000001 -0.000047 9 H -0.000047 0.001806 0.548835 -0.006329 -0.000155 0.000014 10 H 0.000001 -0.000080 -0.006329 0.572052 -0.004442 -0.000155 11 H -0.000080 0.000001 -0.000155 -0.004442 0.572052 -0.006329 12 H 0.001806 -0.000047 0.000014 -0.000155 -0.006329 0.548835 Mulliken atomic charges: 1 1 C 0.381042 2 C 0.381042 3 C -0.164759 4 C -0.121663 5 C -0.121663 6 C -0.164760 7 O -0.410687 8 O -0.410688 9 H 0.165652 10 H 0.150416 11 H 0.150416 12 H 0.165652 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.381042 2 C 0.381042 3 C 0.000892 4 C 0.028753 5 C 0.028753 6 C 0.000892 7 O -0.410687 8 O -0.410688 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.533253 2 C 0.533254 3 C -0.154545 4 C 0.091956 5 C 0.091956 6 C -0.154545 7 O -0.531300 8 O -0.531300 9 H 0.043130 10 H 0.017506 11 H 0.017506 12 H 0.043130 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.533253 2 C 0.533254 3 C -0.111415 4 C 0.109462 5 C 0.109461 6 C -0.111415 7 O -0.531300 8 O -0.531300 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 807.3567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9342 Y= 0.0000 Z= 0.0023 Tot= 4.9342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5792 YY= -43.4181 ZZ= -44.5389 XY= 0.0000 XZ= -0.0019 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4005 YY= 1.7606 ZZ= 0.6398 XY= 0.0000 XZ= -0.0019 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.2064 YYY= 0.0000 ZZZ= -0.0101 XYY= 10.0943 XXY= 0.0000 XXZ= 0.0132 XZZ= -8.5003 YZZ= 0.0000 YYZ= 0.0042 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -530.9095 YYYY= -402.6287 ZZZZ= -41.3099 XXXY= 0.0000 XXXZ= -0.0915 YYYX= 0.0000 YYYZ= -0.0318 ZZZX= -0.0983 ZZZY= -0.0399 XXYY= -171.6983 XXZZ= -99.5211 YYZZ= -80.8087 XXYZ= -0.0138 YYXZ= -0.0367 ZZXY= 0.0000 N-N= 3.250806229935D+02 E-N=-1.539742772720D+03 KE= 3.779723276232D+02 Exact polarizability: 84.349 0.000 76.888 0.023 0.010 24.717 Approx polarizability: 157.663 0.000 131.032 0.049 0.015 38.141 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002133736 -0.000086972 -0.000075736 2 6 -0.002134101 0.000087072 0.000043330 3 6 0.000817905 -0.000255728 -0.000009919 4 6 -0.000284970 0.000098467 0.000000830 5 6 -0.000285061 -0.000098765 -0.000001332 6 6 0.000818066 0.000255740 0.000027282 7 8 0.001619891 -0.000418615 0.000025282 8 8 0.001620161 0.000418630 -0.000008421 9 1 -0.000094913 0.000008473 -0.000000040 10 1 0.000075888 -0.000088670 0.000002034 11 1 0.000075878 0.000088828 -0.000003465 12 1 -0.000095008 -0.000008460 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134101 RMS 0.000675512 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 325.0806229935 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) = -381.444603293 A.U. after 10 cycles Convg = 0.2200D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16454 -19.16454 -10.29083 -10.29066 -10.23722 Alpha occ. eigenvalues -- -10.23689 -10.21978 -10.21978 -1.07018 -1.04477 Alpha occ. eigenvalues -- -0.86401 -0.77392 -0.71757 -0.62162 -0.60425 Alpha occ. eigenvalues -- -0.52112 -0.50664 -0.47962 -0.45480 -0.44447 Alpha occ. eigenvalues -- -0.44201 -0.41101 -0.39520 -0.38347 -0.35069 Alpha occ. eigenvalues -- -0.29968 -0.26569 -0.25027 Alpha virt. eigenvalues -- -0.13155 -0.00499 -0.00026 0.07838 0.12465 Alpha virt. eigenvalues -- 0.13825 0.15914 0.16236 0.19168 0.22721 Alpha virt. eigenvalues -- 0.29018 0.29319 0.31683 0.33143 0.45291 Alpha virt. eigenvalues -- 0.48019 0.48794 0.50526 0.51426 0.54852 Alpha virt. eigenvalues -- 0.56546 0.56878 0.59116 0.62838 0.63308 Alpha virt. eigenvalues -- 0.63679 0.64992 0.67309 0.73627 0.73904 Alpha virt. eigenvalues -- 0.80799 0.81101 0.83101 0.83723 0.87611 Alpha virt. eigenvalues -- 0.89140 0.89348 0.94255 0.95837 0.97488 Alpha virt. eigenvalues -- 0.99939 1.03674 1.05493 1.08932 1.13649 Alpha virt. eigenvalues -- 1.14350 1.20843 1.22887 1.31879 1.37322 Alpha virt. eigenvalues -- 1.37626 1.40626 1.41356 1.44654 1.46224 Alpha virt. eigenvalues -- 1.51329 1.63298 1.69171 1.71441 1.73061 Alpha virt. eigenvalues -- 1.79550 1.81159 1.85525 1.85536 1.88366 Alpha virt. eigenvalues -- 1.90267 1.93238 1.94075 2.01101 2.04022 Alpha virt. eigenvalues -- 2.05882 2.08647 2.10516 2.15968 2.24089 Alpha virt. eigenvalues -- 2.27416 2.28640 2.33354 2.49743 2.50692 Alpha virt. eigenvalues -- 2.56845 2.56980 2.61770 2.65640 2.68976 Alpha virt. eigenvalues -- 2.75387 2.79601 2.79698 2.94829 3.01856 Alpha virt. eigenvalues -- 3.20264 3.28286 3.81569 4.01934 4.04496 Alpha virt. eigenvalues -- 4.13761 4.22176 4.33748 4.49318 4.89306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.713982 0.236483 -0.086488 -0.009602 -0.004532 0.327399 2 C 0.236483 4.713981 0.327399 -0.004532 -0.009602 -0.086488 3 C -0.086488 0.327399 5.190010 0.525510 -0.044007 -0.000831 4 C -0.009602 -0.004532 0.525510 4.933487 0.429579 -0.044007 5 C -0.004532 -0.009602 -0.044007 0.429579 4.933487 0.525510 6 C 0.327399 -0.086488 -0.000831 -0.044007 0.525510 5.190010 7 O 0.524562 -0.062231 0.004802 -0.000153 0.005100 -0.068823 8 O -0.062231 0.524562 -0.068823 0.005100 -0.000153 0.004802 9 H 0.004391 -0.027475 0.347148 -0.037183 0.004571 -0.000527 10 H -0.000154 0.003027 -0.030159 0.357736 -0.040430 0.004646 11 H 0.003027 -0.000154 0.004646 -0.040430 0.357736 -0.030159 12 H -0.027474 0.004391 -0.000527 0.004571 -0.037183 0.347148 7 8 9 10 11 12 1 C 0.524562 -0.062231 0.004391 -0.000154 0.003027 -0.027474 2 C -0.062231 0.524562 -0.027475 0.003027 -0.000154 0.004391 3 C 0.004802 -0.068823 0.347148 -0.030159 0.004646 -0.000527 4 C -0.000153 0.005100 -0.037183 0.357736 -0.040430 0.004571 5 C 0.005100 -0.000153 0.004571 -0.040430 0.357736 -0.037183 6 C -0.068823 0.004802 -0.000527 0.004646 -0.030159 0.347148 7 O 8.026506 -0.002541 -0.000046 0.000001 -0.000076 0.001657 8 O -0.002541 8.026506 0.001657 -0.000076 0.000001 -0.000046 9 H -0.000046 0.001657 0.547338 -0.006034 -0.000148 0.000014 10 H 0.000001 -0.000076 -0.006034 0.545219 -0.004204 -0.000148 11 H -0.000076 0.000001 -0.000148 -0.004204 0.545218 -0.006034 12 H 0.001657 -0.000046 0.000014 -0.000148 -0.006034 0.547338 Mulliken atomic charges: 1 1 C 0.380639 2 C 0.380639 3 C -0.168679 4 C -0.120074 5 C -0.120074 6 C -0.168679 7 O -0.428757 8 O -0.428757 9 H 0.166294 10 H 0.170577 11 H 0.170577 12 H 0.166294 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.380639 2 C 0.380639 3 C -0.002385 4 C 0.050503 5 C 0.050504 6 C -0.002385 7 O -0.428757 8 O -0.428757 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.549246 2 C 0.549246 3 C -0.170262 4 C 0.104310 5 C 0.104310 6 C -0.170262 7 O -0.562532 8 O -0.562532 9 H 0.044212 10 H 0.035026 11 H 0.035026 12 H 0.044212 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.549246 2 C 0.549246 3 C -0.126050 4 C 0.139336 5 C 0.139336 6 C -0.126050 7 O -0.562532 8 O -0.562532 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.9831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7440 Y= 0.0000 Z= 0.0025 Tot= 5.7440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9528 YY= -43.5773 ZZ= -44.5037 XY= 0.0000 XZ= -0.0018 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9415 YY= 1.4339 ZZ= 0.5075 XY= 0.0000 XZ= -0.0018 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7166 YYY= 0.0000 ZZZ= -0.0097 XYY= 11.7579 XXY= 0.0000 XXZ= 0.0148 XZZ= -8.0814 YZZ= 0.0000 YYZ= 0.0046 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.6111 YYYY= -403.1076 ZZZZ= -41.2255 XXXY= 0.0000 XXXZ= -0.0892 YYYX= 0.0000 YYYZ= -0.0319 ZZZX= -0.0979 ZZZY= -0.0399 XXYY= -170.8801 XXZZ= -99.0693 YYZZ= -80.8983 XXYZ= -0.0137 YYXZ= -0.0364 ZZXY= 0.0000 N-N= 3.250806229935D+02 E-N=-1.539847579247D+03 KE= 3.779775314044D+02 Exact polarizability: 84.265 0.000 76.579 0.023 0.009 24.703 Approx polarizability: 158.225 0.000 129.964 0.049 0.015 38.109 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764976 0.000408725 -0.000074419 2 6 0.001764608 -0.000408629 0.000044235 3 6 -0.000662734 0.000265025 -0.000010209 4 6 0.000329550 -0.000407614 0.000000986 5 6 0.000329459 0.000407317 -0.000000812 6 6 -0.000662569 -0.000265014 0.000026980 7 8 -0.001400834 0.000280694 0.000024347 8 8 -0.001400564 -0.000280676 -0.000009172 9 1 0.000098147 0.000085361 -0.000000162 10 1 -0.000129040 0.000124040 0.000001911 11 1 -0.000129051 -0.000123880 -0.000003768 12 1 0.000098052 -0.000085347 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764976 RMS 0.000584980 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 325.0806229935 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) = -381.440620271 A.U. after 11 cycles Convg = 0.4782D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 61.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16479 -19.16278 -10.29132 -10.28904 -10.24158 Alpha occ. eigenvalues -- -10.23778 -10.22351 -10.22040 -1.06919 -1.04364 Alpha occ. eigenvalues -- -0.86614 -0.77600 -0.71900 -0.62269 -0.60611 Alpha occ. eigenvalues -- -0.52351 -0.50767 -0.48039 -0.45624 -0.44404 Alpha occ. eigenvalues -- -0.44115 -0.41231 -0.39721 -0.38243 -0.35272 Alpha occ. eigenvalues -- -0.29859 -0.26732 -0.24938 Alpha virt. eigenvalues -- -0.13191 -0.00601 -0.00160 0.07264 0.12151 Alpha virt. eigenvalues -- 0.13728 0.15146 0.16111 0.18957 0.22747 Alpha virt. eigenvalues -- 0.28812 0.29230 0.31424 0.33181 0.45127 Alpha virt. eigenvalues -- 0.47866 0.48640 0.50295 0.51286 0.54528 Alpha virt. eigenvalues -- 0.56334 0.56755 0.58788 0.62775 0.63091 Alpha virt. eigenvalues -- 0.63504 0.65092 0.67377 0.73703 0.73787 Alpha virt. eigenvalues -- 0.80301 0.81364 0.82725 0.83542 0.87477 Alpha virt. eigenvalues -- 0.88885 0.89165 0.94198 0.96058 0.97338 Alpha virt. eigenvalues -- 0.99924 1.03912 1.05382 1.08815 1.13765 Alpha virt. eigenvalues -- 1.14382 1.20717 1.22855 1.31752 1.37137 Alpha virt. eigenvalues -- 1.37589 1.40619 1.41255 1.44472 1.46009 Alpha virt. eigenvalues -- 1.51308 1.63246 1.69165 1.71581 1.73099 Alpha virt. eigenvalues -- 1.79503 1.81276 1.85386 1.85497 1.88368 Alpha virt. eigenvalues -- 1.90076 1.93198 1.93883 2.01227 2.04006 Alpha virt. eigenvalues -- 2.05797 2.08557 2.10348 2.15744 2.24019 Alpha virt. eigenvalues -- 2.27358 2.28452 2.33353 2.49858 2.50553 Alpha virt. eigenvalues -- 2.56667 2.56822 2.61655 2.65743 2.68803 Alpha virt. eigenvalues -- 2.75355 2.79473 2.79593 2.95005 3.01999 Alpha virt. eigenvalues -- 3.20282 3.28115 3.81719 4.01722 4.04452 Alpha virt. eigenvalues -- 4.13646 4.22071 4.33647 4.49143 4.89371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.716561 0.235613 -0.088620 -0.009035 -0.004226 0.323864 2 C 0.235613 4.718507 0.323488 -0.004464 -0.009672 -0.086817 3 C -0.088620 0.323488 5.189767 0.523612 -0.043319 -0.000406 4 C -0.009035 -0.004464 0.523612 4.939468 0.429753 -0.044015 5 C -0.004226 -0.009672 -0.043319 0.429753 4.936394 0.525347 6 C 0.323864 -0.086817 -0.000406 -0.044015 0.525347 5.198491 7 O 0.525608 -0.062577 0.004833 -0.000150 0.005077 -0.068934 8 O -0.062002 0.524428 -0.068181 0.005112 -0.000136 0.004772 9 H 0.004262 -0.025724 0.348315 -0.036813 0.004450 -0.000469 10 H -0.000162 0.002991 -0.029045 0.356994 -0.042043 0.004685 11 H 0.003107 -0.000190 0.004802 -0.041578 0.355821 -0.031987 12 H -0.026838 0.004562 -0.000600 0.004689 -0.039197 0.344175 7 8 9 10 11 12 1 C 0.525608 -0.062002 0.004262 -0.000162 0.003107 -0.026838 2 C -0.062577 0.524428 -0.025724 0.002991 -0.000190 0.004562 3 C 0.004833 -0.068181 0.348315 -0.029045 0.004802 -0.000600 4 C -0.000150 0.005112 -0.036813 0.356994 -0.041578 0.004689 5 C 0.005077 -0.000136 0.004450 -0.042043 0.355821 -0.039197 6 C -0.068934 0.004772 -0.000469 0.004685 -0.031987 0.344175 7 O 8.023031 -0.002563 -0.000045 0.000001 -0.000079 0.001955 8 O -0.002563 8.010438 0.001511 -0.000077 0.000001 -0.000048 9 H -0.000045 0.001511 0.533501 -0.005932 -0.000149 0.000014 10 H 0.000001 -0.000077 -0.005932 0.551800 -0.004323 -0.000153 11 H -0.000079 0.000001 -0.000149 -0.004323 0.565171 -0.006435 12 H 0.001955 -0.000048 0.000014 -0.000153 -0.006435 0.563193 Mulliken atomic charges: 1 1 C 0.381868 2 C 0.379854 3 C -0.164647 4 C -0.123574 5 C -0.118248 6 C -0.168705 7 O -0.426158 8 O -0.413256 9 H 0.177079 10 H 0.165264 11 H 0.155840 12 H 0.154683 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.381868 2 C 0.379854 3 C 0.012431 4 C 0.041691 5 C 0.037591 6 C -0.014022 7 O -0.426158 8 O -0.413256 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.545081 2 C 0.537160 3 C -0.152214 4 C 0.077495 5 C 0.118591 6 C -0.172285 7 O -0.557582 8 O -0.536089 9 H 0.052848 10 H 0.030322 11 H 0.022336 12 H 0.034336 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545081 2 C 0.537160 3 C -0.099366 4 C 0.107817 5 C 0.140927 6 C -0.137948 7 O -0.557582 8 O -0.536089 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 807.1703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3388 Y= -0.3686 Z= 0.0023 Tot= 5.3515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2640 YY= -43.5003 ZZ= -44.5214 XY= -0.0501 XZ= -0.0018 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1688 YY= 1.5949 ZZ= 0.5738 XY= -0.0501 XZ= -0.0018 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9666 YYY= -2.1938 ZZZ= -0.0100 XYY= 10.9248 XXY= -0.8194 XXZ= 0.0139 XZZ= -8.2912 YZZ= -0.1870 YYZ= 0.0041 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.7278 YYYY= -402.9090 ZZZZ= -41.2678 XXXY= -0.3264 XXXZ= -0.0904 YYYX= -0.7516 YYYZ= -0.0321 ZZZX= -0.0982 ZZZY= -0.0399 XXYY= -171.2844 XXZZ= -99.2944 YYZZ= -80.8549 XXYZ= -0.0138 YYXZ= -0.0367 ZZXY= -0.0303 N-N= 3.250806229935D+02 E-N=-1.539794990985D+03 KE= 3.779749247016D+02 Exact polarizability: 84.296 0.155 76.758 0.023 0.010 24.710 Approx polarizability: 157.900 0.559 130.565 0.049 0.015 38.125 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274963 -0.000437298 -0.000074916 2 6 -0.000668034 -0.000771185 0.000043599 3 6 0.000347778 -0.000057821 -0.000010103 4 6 0.000421968 -0.000493693 0.000000985 5 6 -0.000352496 -0.000273922 -0.000001247 6 6 -0.000200828 -0.000056990 0.000026964 7 8 -0.000439389 0.000923251 0.000024620 8 8 0.000694350 0.001056696 -0.000008491 9 1 0.000027828 0.000116121 0.000000012 10 1 -0.000169083 -0.000013532 0.000001960 11 1 0.000088771 -0.000052872 -0.000003546 12 1 -0.000025828 0.000061243 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056696 RMS 0.000365457 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 325.0806229935 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) = -381.440620268 A.U. after 11 cycles Convg = 0.4782D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 61.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16479 -19.16278 -10.29132 -10.28904 -10.24158 Alpha occ. eigenvalues -- -10.23778 -10.22351 -10.22040 -1.06919 -1.04364 Alpha occ. eigenvalues -- -0.86614 -0.77600 -0.71900 -0.62269 -0.60611 Alpha occ. eigenvalues -- -0.52351 -0.50767 -0.48039 -0.45624 -0.44404 Alpha occ. eigenvalues -- -0.44115 -0.41231 -0.39721 -0.38243 -0.35272 Alpha occ. eigenvalues -- -0.29859 -0.26732 -0.24938 Alpha virt. eigenvalues -- -0.13191 -0.00601 -0.00160 0.07264 0.12151 Alpha virt. eigenvalues -- 0.13728 0.15146 0.16111 0.18957 0.22747 Alpha virt. eigenvalues -- 0.28812 0.29230 0.31424 0.33181 0.45127 Alpha virt. eigenvalues -- 0.47866 0.48640 0.50295 0.51286 0.54528 Alpha virt. eigenvalues -- 0.56334 0.56755 0.58788 0.62775 0.63091 Alpha virt. eigenvalues -- 0.63504 0.65092 0.67377 0.73703 0.73787 Alpha virt. eigenvalues -- 0.80301 0.81364 0.82725 0.83542 0.87477 Alpha virt. eigenvalues -- 0.88885 0.89165 0.94198 0.96058 0.97338 Alpha virt. eigenvalues -- 0.99924 1.03912 1.05382 1.08815 1.13765 Alpha virt. eigenvalues -- 1.14382 1.20717 1.22855 1.31752 1.37137 Alpha virt. eigenvalues -- 1.37589 1.40619 1.41255 1.44472 1.46009 Alpha virt. eigenvalues -- 1.51308 1.63246 1.69165 1.71581 1.73099 Alpha virt. eigenvalues -- 1.79503 1.81276 1.85386 1.85497 1.88368 Alpha virt. eigenvalues -- 1.90076 1.93198 1.93883 2.01227 2.04006 Alpha virt. eigenvalues -- 2.05797 2.08557 2.10348 2.15744 2.24019 Alpha virt. eigenvalues -- 2.27358 2.28452 2.33353 2.49858 2.50553 Alpha virt. eigenvalues -- 2.56667 2.56822 2.61655 2.65743 2.68803 Alpha virt. eigenvalues -- 2.75355 2.79473 2.79593 2.95005 3.01999 Alpha virt. eigenvalues -- 3.20282 3.28115 3.81719 4.01722 4.04452 Alpha virt. eigenvalues -- 4.13646 4.22071 4.33647 4.49143 4.89371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718507 0.235613 -0.086817 -0.009672 -0.004464 0.323488 2 C 0.235613 4.716561 0.323864 -0.004226 -0.009035 -0.088619 3 C -0.086817 0.323864 5.198490 0.525347 -0.044015 -0.000406 4 C -0.009672 -0.004226 0.525347 4.936394 0.429753 -0.043319 5 C -0.004464 -0.009035 -0.044015 0.429753 4.939468 0.523612 6 C 0.323488 -0.088619 -0.000406 -0.043319 0.523612 5.189768 7 O 0.524428 -0.062002 0.004772 -0.000136 0.005112 -0.068181 8 O -0.062577 0.525608 -0.068934 0.005077 -0.000150 0.004833 9 H 0.004562 -0.026838 0.344175 -0.039197 0.004689 -0.000600 10 H -0.000190 0.003107 -0.031987 0.355821 -0.041578 0.004802 11 H 0.002991 -0.000162 0.004685 -0.042043 0.356994 -0.029045 12 H -0.025724 0.004262 -0.000469 0.004450 -0.036813 0.348315 7 8 9 10 11 12 1 C 0.524428 -0.062577 0.004562 -0.000190 0.002991 -0.025724 2 C -0.062002 0.525608 -0.026838 0.003107 -0.000162 0.004262 3 C 0.004772 -0.068934 0.344175 -0.031987 0.004685 -0.000469 4 C -0.000136 0.005077 -0.039197 0.355821 -0.042043 0.004450 5 C 0.005112 -0.000150 0.004689 -0.041578 0.356994 -0.036813 6 C -0.068181 0.004833 -0.000600 0.004802 -0.029045 0.348315 7 O 8.010437 -0.002563 -0.000048 0.000001 -0.000077 0.001511 8 O -0.002563 8.023032 0.001955 -0.000079 0.000001 -0.000045 9 H -0.000048 0.001955 0.563193 -0.006435 -0.000153 0.000014 10 H 0.000001 -0.000079 -0.006435 0.565171 -0.004323 -0.000149 11 H -0.000077 0.000001 -0.000153 -0.004323 0.551800 -0.005932 12 H 0.001511 -0.000045 0.000014 -0.000149 -0.005932 0.533501 Mulliken atomic charges: 1 1 C 0.379854 2 C 0.381868 3 C -0.168704 4 C -0.118249 5 C -0.123573 6 C -0.164648 7 O -0.413256 8 O -0.426158 9 H 0.154683 10 H 0.155839 11 H 0.165264 12 H 0.177079 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.379854 2 C 0.381868 3 C -0.014022 4 C 0.037591 5 C 0.041691 6 C 0.012431 7 O -0.413256 8 O -0.426158 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.537160 2 C 0.545081 3 C -0.172285 4 C 0.118592 5 C 0.077495 6 C -0.152214 7 O -0.536089 8 O -0.557582 9 H 0.034336 10 H 0.022336 11 H 0.030322 12 H 0.052848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.537160 2 C 0.545081 3 C -0.137949 4 C 0.140928 5 C 0.107816 6 C -0.099366 7 O -0.536089 8 O -0.557582 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 807.1703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3388 Y= 0.3686 Z= 0.0024 Tot= 5.3515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2640 YY= -43.5003 ZZ= -44.5214 XY= 0.0501 XZ= -0.0018 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1688 YY= 1.5949 ZZ= 0.5738 XY= 0.0501 XZ= -0.0018 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9666 YYY= 2.1938 ZZZ= -0.0098 XYY= 10.9248 XXY= 0.8194 XXZ= 0.0141 XZZ= -8.2912 YZZ= 0.1870 YYZ= 0.0047 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.7278 YYYY= -402.9090 ZZZZ= -41.2678 XXXY= 0.3264 XXXZ= -0.0903 YYYX= 0.7517 YYYZ= -0.0316 ZZZX= -0.0981 ZZZY= -0.0399 XXYY= -171.2844 XXZZ= -99.2944 YYZZ= -80.8549 XXYZ= -0.0137 YYXZ= -0.0364 ZZXY= 0.0303 N-N= 3.250806229935D+02 E-N=-1.539794990916D+03 KE= 3.779749246990D+02 Exact polarizability: 84.296 -0.155 76.758 0.023 0.009 24.710 Approx polarizability: 157.900 -0.559 130.565 0.049 0.015 38.125 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667667 0.000771282 -0.000075242 2 6 0.000274596 0.000437396 0.000043953 3 6 -0.000200992 0.000057001 -0.000010029 4 6 -0.000352405 0.000273626 0.000000865 5 6 0.000421879 0.000493392 -0.000000896 6 6 0.000347940 0.000057833 0.000027283 7 8 0.000694080 -0.001056681 0.000025013 8 8 -0.000439119 -0.000923234 -0.000009097 9 1 -0.000025733 -0.000061229 -0.000000219 10 1 0.000088782 0.000053030 0.000001979 11 1 -0.000169093 0.000013692 -0.000003689 12 1 0.000027732 -0.000116108 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056681 RMS 0.000365404 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 325.0806229935 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) = -381.440525610 A.U. after 9 cycles Convg = 0.6683D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16378 -19.16377 -10.29026 -10.29010 -10.23984 Alpha occ. eigenvalues -- -10.23951 -10.22195 -10.22195 -1.06911 -1.04370 Alpha occ. eigenvalues -- -0.86611 -0.77601 -0.71897 -0.62266 -0.60611 Alpha occ. eigenvalues -- -0.52343 -0.50765 -0.48034 -0.45628 -0.44401 Alpha occ. eigenvalues -- -0.44108 -0.41236 -0.39729 -0.38245 -0.35268 Alpha occ. eigenvalues -- -0.29855 -0.26734 -0.24941 Alpha virt. eigenvalues -- -0.13189 -0.00597 -0.00162 0.07303 0.12151 Alpha virt. eigenvalues -- 0.13727 0.15357 0.15875 0.18956 0.22751 Alpha virt. eigenvalues -- 0.28818 0.29220 0.31425 0.33179 0.45128 Alpha virt. eigenvalues -- 0.47847 0.48669 0.50306 0.51276 0.54516 Alpha virt. eigenvalues -- 0.56345 0.56747 0.58793 0.62765 0.63119 Alpha virt. eigenvalues -- 0.63486 0.65099 0.67370 0.73643 0.73847 Alpha virt. eigenvalues -- 0.80334 0.81370 0.82765 0.83486 0.87472 Alpha virt. eigenvalues -- 0.88879 0.89156 0.94194 0.96065 0.97338 Alpha virt. eigenvalues -- 0.99927 1.03907 1.05383 1.08812 1.13777 Alpha virt. eigenvalues -- 1.14374 1.20718 1.22850 1.31752 1.37137 Alpha virt. eigenvalues -- 1.37594 1.40620 1.41256 1.44473 1.46005 Alpha virt. eigenvalues -- 1.51309 1.63248 1.69165 1.71584 1.73103 Alpha virt. eigenvalues -- 1.79502 1.81278 1.85389 1.85496 1.88368 Alpha virt. eigenvalues -- 1.90077 1.93201 1.93877 2.01228 2.04006 Alpha virt. eigenvalues -- 2.05799 2.08558 2.10346 2.15744 2.24018 Alpha virt. eigenvalues -- 2.27360 2.28453 2.33353 2.49861 2.50554 Alpha virt. eigenvalues -- 2.56667 2.56824 2.61655 2.65743 2.68804 Alpha virt. eigenvalues -- 2.75355 2.79483 2.79583 2.95010 3.01995 Alpha virt. eigenvalues -- 3.20282 3.28115 3.81720 4.01727 4.04449 Alpha virt. eigenvalues -- 4.13647 4.22071 4.33647 4.49143 4.89372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717593 0.235622 -0.087719 -0.009354 -0.004332 0.323647 2 C 0.235622 4.717578 0.323650 -0.004333 -0.009354 -0.087719 3 C -0.087719 0.323650 5.194026 0.524496 -0.043666 -0.000400 4 C -0.009354 -0.004333 0.524496 4.937896 0.429744 -0.043666 5 C -0.004332 -0.009354 -0.043666 0.429744 4.937897 0.524495 6 C 0.323647 -0.087719 -0.000400 -0.043666 0.524495 5.194027 7 O 0.524982 -0.062288 0.004803 -0.000144 0.005096 -0.068554 8 O -0.062288 0.524982 -0.068553 0.005096 -0.000144 0.004803 9 H 0.004410 -0.026276 0.346393 -0.037985 0.004567 -0.000533 10 H -0.000176 0.003048 -0.030500 0.356433 -0.041822 0.004743 11 H 0.003048 -0.000176 0.004743 -0.041821 0.356433 -0.030500 12 H -0.026276 0.004410 -0.000533 0.004568 -0.037986 0.346393 7 8 9 10 11 12 1 C 0.524982 -0.062288 0.004410 -0.000176 0.003048 -0.026276 2 C -0.062288 0.524982 -0.026276 0.003048 -0.000176 0.004410 3 C 0.004803 -0.068553 0.346393 -0.030500 0.004743 -0.000533 4 C -0.000144 0.005096 -0.037985 0.356433 -0.041821 0.004568 5 C 0.005096 -0.000144 0.004567 -0.041822 0.356433 -0.037986 6 C -0.068554 0.004803 -0.000533 0.004743 -0.030500 0.346393 7 O 8.016771 -0.002563 -0.000046 0.000001 -0.000078 0.001730 8 O -0.002563 8.016772 0.001730 -0.000078 0.000001 -0.000046 9 H -0.000046 0.001730 0.548083 -0.006178 -0.000151 0.000014 10 H 0.000001 -0.000078 -0.006178 0.558442 -0.004322 -0.000151 11 H -0.000078 0.000001 -0.000151 -0.004322 0.558444 -0.006178 12 H 0.001730 -0.000046 0.000014 -0.000151 -0.006178 0.548090 Mulliken atomic charges: 1 1 C 0.380843 2 C 0.380857 3 C -0.166741 4 C -0.120929 5 C -0.120929 6 C -0.166737 7 O -0.419709 8 O -0.419711 9 H 0.165972 10 H 0.160559 11 H 0.160558 12 H 0.165967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.380843 2 C 0.380857 3 C -0.000769 4 C 0.039631 5 C 0.039629 6 C -0.000770 7 O -0.419709 8 O -0.419711 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.541231 2 C 0.541234 3 C -0.162383 4 C 0.098051 5 C 0.098059 6 C -0.162386 7 O -0.546886 8 O -0.546884 9 H 0.043663 10 H 0.026321 11 H 0.026320 12 H 0.043659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.541231 2 C 0.541234 3 C -0.118720 4 C 0.124372 5 C 0.124379 6 C -0.118727 7 O -0.546886 8 O -0.546884 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 807.1683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3391 Y= 0.0000 Z= -0.1163 Tot= 5.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2638 YY= -43.4976 ZZ= -44.5214 XY= 0.0000 XZ= -0.0244 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1696 YY= 1.5967 ZZ= 0.5729 XY= 0.0000 XZ= -0.0244 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9687 YYY= -0.0003 ZZZ= -0.1462 XYY= 10.9266 XXY= -0.0001 XXZ= -0.2511 XZZ= -8.2911 YZZ= -0.0001 YYZ= -0.2123 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.7233 YYYY= -402.8678 ZZZZ= -41.2679 XXXY= -0.0001 XXXZ= -0.2340 YYYX= -0.0001 YYYZ= -0.0319 ZZZX= -0.1330 ZZZY= -0.0399 XXYY= -171.2819 XXZZ= -99.2943 YYZZ= -80.8537 XXYZ= -0.0137 YYXZ= -0.0503 ZZXY= 0.0000 N-N= 3.250806229935D+02 E-N=-1.539795218376D+03 KE= 3.779749072572D+02 Exact polarizability: 84.298 0.000 76.736 0.030 0.010 24.710 Approx polarizability: 157.911 0.000 130.507 0.092 0.015 38.125 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205513 0.000163739 -0.000589702 2 6 -0.000206237 -0.000163835 -0.000470840 3 6 0.000094896 0.000004083 0.000227476 4 6 0.000016557 -0.000152937 0.000135851 5 6 0.000016411 0.000152452 0.000133864 6 6 0.000094963 -0.000004126 0.000264676 7 8 0.000135376 -0.000078220 0.000624887 8 8 0.000136079 0.000078502 0.000591273 9 1 0.000001580 0.000047256 -0.000239671 10 1 -0.000042802 0.000022404 -0.000216389 11 1 -0.000042780 -0.000022198 -0.000221975 12 1 0.000001470 -0.000047120 -0.000239449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624887 RMS 0.000232168 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.0806229935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 325.0806229935 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) = -381.440529128 A.U. after 9 cycles Convg = 0.6700D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16378 -19.16377 -10.29026 -10.29010 -10.23984 Alpha occ. eigenvalues -- -10.23951 -10.22195 -10.22195 -1.06911 -1.04370 Alpha occ. eigenvalues -- -0.86611 -0.77601 -0.71897 -0.62266 -0.60611 Alpha occ. eigenvalues -- -0.52343 -0.50765 -0.48034 -0.45628 -0.44401 Alpha occ. eigenvalues -- -0.44108 -0.41236 -0.39729 -0.38245 -0.35268 Alpha occ. eigenvalues -- -0.29855 -0.26734 -0.24941 Alpha virt. eigenvalues -- -0.13189 -0.00597 -0.00162 0.07303 0.12152 Alpha virt. eigenvalues -- 0.13727 0.15357 0.15875 0.18956 0.22751 Alpha virt. eigenvalues -- 0.28818 0.29220 0.31425 0.33179 0.45128 Alpha virt. eigenvalues -- 0.47847 0.48670 0.50306 0.51276 0.54517 Alpha virt. eigenvalues -- 0.56345 0.56747 0.58793 0.62765 0.63119 Alpha virt. eigenvalues -- 0.63486 0.65098 0.67370 0.73643 0.73847 Alpha virt. eigenvalues -- 0.80334 0.81370 0.82765 0.83486 0.87473 Alpha virt. eigenvalues -- 0.88880 0.89156 0.94194 0.96064 0.97338 Alpha virt. eigenvalues -- 0.99927 1.03907 1.05383 1.08812 1.13777 Alpha virt. eigenvalues -- 1.14374 1.20718 1.22850 1.31752 1.37137 Alpha virt. eigenvalues -- 1.37594 1.40620 1.41256 1.44473 1.46005 Alpha virt. eigenvalues -- 1.51310 1.63248 1.69165 1.71584 1.73103 Alpha virt. eigenvalues -- 1.79502 1.81278 1.85390 1.85496 1.88369 Alpha virt. eigenvalues -- 1.90077 1.93201 1.93877 2.01228 2.04006 Alpha virt. eigenvalues -- 2.05799 2.08558 2.10346 2.15745 2.24018 Alpha virt. eigenvalues -- 2.27360 2.28453 2.33353 2.49860 2.50554 Alpha virt. eigenvalues -- 2.56667 2.56824 2.61655 2.65743 2.68804 Alpha virt. eigenvalues -- 2.75355 2.79483 2.79583 2.95010 3.01995 Alpha virt. eigenvalues -- 3.20282 3.28115 3.81720 4.01727 4.04449 Alpha virt. eigenvalues -- 4.13647 4.22071 4.33648 4.49143 4.89372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717568 0.235625 -0.087718 -0.009354 -0.004334 0.323653 2 C 0.235625 4.717582 0.323651 -0.004333 -0.009354 -0.087718 3 C -0.087718 0.323651 5.194024 0.524497 -0.043667 -0.000400 4 C -0.009354 -0.004333 0.524497 4.937893 0.429744 -0.043666 5 C -0.004334 -0.009354 -0.043667 0.429744 4.937892 0.524497 6 C 0.323653 -0.087718 -0.000400 -0.043666 0.524497 5.194024 7 O 0.524981 -0.062287 0.004803 -0.000144 0.005096 -0.068553 8 O -0.062288 0.524981 -0.068554 0.005096 -0.000144 0.004803 9 H 0.004410 -0.026277 0.346393 -0.037985 0.004568 -0.000533 10 H -0.000176 0.003048 -0.030500 0.356434 -0.041820 0.004743 11 H 0.003048 -0.000176 0.004743 -0.041821 0.356434 -0.030500 12 H -0.026276 0.004410 -0.000533 0.004567 -0.037985 0.346393 7 8 9 10 11 12 1 C 0.524981 -0.062288 0.004410 -0.000176 0.003048 -0.026276 2 C -0.062287 0.524981 -0.026277 0.003048 -0.000176 0.004410 3 C 0.004803 -0.068554 0.346393 -0.030500 0.004743 -0.000533 4 C -0.000144 0.005096 -0.037985 0.356434 -0.041821 0.004567 5 C 0.005096 -0.000144 0.004568 -0.041820 0.356434 -0.037985 6 C -0.068553 0.004803 -0.000533 0.004743 -0.030500 0.346393 7 O 8.016781 -0.002563 -0.000046 0.000001 -0.000078 0.001730 8 O -0.002563 8.016781 0.001730 -0.000078 0.000001 -0.000046 9 H -0.000046 0.001730 0.548089 -0.006178 -0.000151 0.000014 10 H 0.000001 -0.000078 -0.006178 0.558435 -0.004322 -0.000151 11 H -0.000078 0.000001 -0.000151 -0.004322 0.558433 -0.006178 12 H 0.001730 -0.000046 0.000014 -0.000151 -0.006178 0.548083 Mulliken atomic charges: 1 1 C 0.380861 2 C 0.380847 3 C -0.166740 4 C -0.120928 5 C -0.120927 6 C -0.166744 7 O -0.419721 8 O -0.419719 9 H 0.165967 10 H 0.160565 11 H 0.160566 12 H 0.165972 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.380861 2 C 0.380847 3 C -0.000773 4 C 0.039637 5 C 0.039639 6 C -0.000772 7 O -0.419721 8 O -0.419719 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.541243 2 C 0.541240 3 C -0.162392 4 C 0.098064 5 C 0.098055 6 C -0.162388 7 O -0.546898 8 O -0.546900 9 H 0.043659 10 H 0.026326 11 H 0.026328 12 H 0.043663 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.541243 2 C 0.541240 3 C -0.118733 4 C 0.124390 5 C 0.124383 6 C -0.118725 7 O -0.546898 8 O -0.546900 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 807.1682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3393 Y= 0.0000 Z= 0.1211 Tot= 5.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2637 YY= -43.4977 ZZ= -44.5213 XY= 0.0000 XZ= 0.0207 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1695 YY= 1.5966 ZZ= 0.5729 XY= 0.0000 XZ= 0.0207 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9702 YYY= 0.0003 ZZZ= 0.1263 XYY= 10.9271 XXY= 0.0001 XXZ= 0.2791 XZZ= -8.2907 YZZ= 0.0001 YYZ= 0.2211 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.7210 YYYY= -402.8681 ZZZZ= -41.2678 XXXY= 0.0001 XXXZ= 0.0533 YYYX= 0.0002 YYYZ= -0.0319 ZZZX= -0.0633 ZZZY= -0.0399 XXYY= -171.2817 XXZZ= -99.2940 YYZZ= -80.8537 XXYZ= -0.0137 YYXZ= -0.0228 ZZXY= 0.0000 N-N= 3.250806229935D+02 E-N=-1.539795254532D+03 KE= 3.779749082851D+02 Exact polarizability: 84.297 0.000 76.735 0.016 0.010 24.710 Approx polarizability: 157.912 0.000 130.507 0.006 0.015 38.125 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204838 0.000164048 0.000439532 2 6 -0.000204849 -0.000163754 0.000558395 3 6 0.000094421 0.000004364 -0.000247612 4 6 0.000016777 -0.000152954 -0.000134012 5 6 0.000016740 0.000152844 -0.000135999 6 6 0.000094679 -0.000004299 -0.000210411 7 8 0.000135204 -0.000078253 -0.000575254 8 8 0.000135040 0.000078001 -0.000608869 9 1 0.000001461 0.000047153 0.000239469 10 1 -0.000042987 0.000022422 0.000220327 11 1 -0.000043030 -0.000022309 0.000214741 12 1 0.000001381 -0.000047263 0.000239691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608869 RMS 0.000224777 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= 1.2376620821D-04 Isotropic polarizability= 61.92 Bohr**3. 1 2 3 1 0.843004D+02 2 -0.505145D-05 0.767429D+02 3 0.230558D-01 0.957466D-02 0.247095D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3756698618D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 2.6469897748D-03 Max difference in off-diagonal hyperpolarizabilities= 2.7896297991D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.222360D+02 K= 2 block: 1 2 1 0.896905D-04 2 0.818356D+02 -0.247699D-03 K= 3 block: 1 2 3 1 0.734022D-02 2 0.127026D-01 0.311711D-01 3 0.374011D+01 0.892515D-05 0.100711D-01 Full mass-weighted force constant matrix: Low frequencies --- -5.2480 -0.0004 0.0004 0.0011 9.7506 13.1551 Low frequencies --- 84.1389 229.1694 348.5451 Diagonal vibrational polarizability: 4.3202025 2.5474490 5.8748248 Diagonal vibrational hyperpolarizability: 45.1642304 -0.0000259 -0.0031698 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 -- 84.1382 229.1692 348.5451 Red. masses -- 6.4333 4.9008 15.0465 Frc consts -- 0.0268 0.1516 1.0770 IR Inten -- 0.0000 4.3691 4.0533 Raman Activ -- 1.2015 2.3582 1.4037 Depolar (P) -- 0.7500 0.7500 0.4589 Depolar (U) -- 0.8571 0.8571 0.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.18 -0.16 0.09 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.18 -0.16 -0.09 0.00 3 6 0.00 0.00 0.26 0.00 0.00 0.26 -0.04 0.11 0.00 4 6 0.00 0.00 0.17 0.00 0.00 -0.20 0.01 0.02 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 -0.20 0.01 -0.02 0.00 6 6 0.00 0.00 -0.26 0.00 0.00 0.26 -0.04 -0.11 0.00 7 8 0.00 0.00 0.33 0.00 0.00 -0.17 0.15 0.64 0.00 8 8 0.00 0.00 -0.33 0.00 0.00 -0.17 0.15 -0.64 0.00 9 1 0.00 0.00 0.45 0.00 0.00 0.34 -0.07 0.11 0.00 10 1 0.00 0.00 0.30 0.00 0.00 -0.47 -0.03 -0.05 0.00 11 1 0.00 0.00 -0.30 0.00 0.00 -0.47 -0.03 0.05 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 0.34 -0.07 -0.11 0.00 4 5 6 A A A Frequencies -- 420.0673 438.4846 473.5635 Red. masses -- 2.7529 8.6306 3.1780 Frc consts -- 0.2862 0.9777 0.4199 IR Inten -- 0.0000 3.0070 0.1498 Raman Activ -- 0.0283 3.9998 1.0775 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 -0.12 0.19 -0.25 0.00 0.00 0.00 0.25 2 6 0.00 0.00 0.12 -0.19 -0.25 0.00 0.00 0.00 0.25 3 6 0.00 0.00 0.14 -0.06 0.05 0.00 0.00 0.00 -0.15 4 6 0.00 0.00 -0.21 -0.14 0.27 0.00 0.00 0.00 0.08 5 6 0.00 0.00 0.21 0.14 0.27 0.00 0.00 0.00 0.08 6 6 0.00 0.00 -0.14 0.06 0.05 0.00 0.00 0.00 -0.15 7 8 0.00 0.00 0.04 0.32 -0.06 0.00 0.00 0.00 -0.08 8 8 0.00 0.00 -0.04 -0.32 -0.06 0.00 0.00 0.00 -0.08 9 1 0.00 0.00 -0.02 0.35 0.05 0.00 0.00 0.00 -0.62 10 1 0.00 0.00 -0.65 -0.17 0.21 0.00 0.00 0.00 -0.16 11 1 0.00 0.00 0.65 0.17 0.21 0.00 0.00 0.00 -0.16 12 1 0.00 0.00 0.02 -0.35 0.05 0.00 0.00 0.00 -0.62 7 8 9 A A A Frequencies -- 550.4612 556.3776 677.0562 Red. masses -- 7.4794 5.6766 5.6558 Frc consts -- 1.3353 1.0353 1.5276 IR Inten -- 0.2782 15.4942 1.9910 Raman Activ -- 4.6855 4.8055 11.4221 Depolar (P) -- 0.7124 0.7500 0.0955 Depolar (U) -- 0.8320 0.8571 0.1743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.12 0.00 -0.08 -0.12 0.00 -0.09 0.22 0.00 2 6 -0.17 0.12 0.00 0.08 -0.12 0.00 -0.09 -0.22 0.00 3 6 0.05 0.36 0.00 0.25 -0.17 0.00 0.18 -0.20 0.00 4 6 0.30 0.03 0.00 0.17 0.00 0.00 0.13 -0.02 0.00 5 6 0.30 -0.03 0.00 -0.17 0.00 0.00 0.13 0.02 0.00 6 6 0.05 -0.36 0.00 -0.25 -0.17 0.00 0.18 0.20 0.00 7 8 -0.15 -0.03 0.00 0.10 0.21 0.00 -0.21 0.05 0.00 8 8 -0.15 0.03 0.00 -0.10 0.21 0.00 -0.21 -0.05 0.00 9 1 -0.02 0.36 0.00 0.38 -0.17 0.00 0.47 -0.21 0.00 10 1 0.16 -0.25 0.00 0.29 0.22 0.00 0.19 0.07 0.00 11 1 0.16 0.25 0.00 -0.29 0.22 0.00 0.19 -0.07 0.00 12 1 -0.02 -0.36 0.00 -0.38 -0.17 0.00 0.47 0.21 0.00 10 11 12 A A A Frequencies -- 743.4277 788.5356 881.8454 Red. masses -- 1.3728 2.4031 6.9714 Frc consts -- 0.4470 0.8804 3.1941 IR Inten -- 74.2584 0.0000 0.0352 Raman Activ -- 4.6688 9.8390 0.2395 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 -0.20 0.20 0.09 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.20 -0.20 0.09 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.03 0.07 0.21 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.15 0.32 -0.15 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.15 -0.32 -0.15 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.03 -0.07 0.21 0.00 7 8 0.00 0.00 0.02 0.00 0.00 0.04 0.15 -0.12 0.00 8 8 0.00 0.00 0.02 0.00 0.00 -0.04 -0.15 -0.12 0.00 9 1 0.00 0.00 -0.48 0.00 0.00 -0.65 -0.18 0.21 0.00 10 1 0.00 0.00 -0.51 0.00 0.00 -0.12 0.41 0.02 0.00 11 1 0.00 0.00 -0.51 0.00 0.00 0.12 -0.41 0.02 0.00 12 1 0.00 0.00 -0.48 0.00 0.00 0.65 0.18 0.21 0.00 13 14 15 A A A Frequencies -- 896.6705 969.7099 1005.4538 Red. masses -- 2.2679 2.6258 1.2646 Frc consts -- 1.0743 1.4548 0.7533 IR Inten -- 0.0000 1.1677 0.0868 Raman Activ -- 1.4525 9.2564 0.0125 Depolar (P) -- 0.7500 0.5321 0.7500 Depolar (U) -- 0.8571 0.6946 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.02 0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.19 0.02 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.12 0.06 0.11 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.07 -0.11 0.21 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.07 -0.11 -0.21 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 0.12 0.06 -0.11 0.00 0.00 0.00 0.07 7 8 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.54 0.54 0.11 0.00 0.00 0.00 -0.47 10 1 0.00 0.00 0.39 -0.05 0.35 0.00 0.00 0.00 0.51 11 1 0.00 0.00 -0.39 -0.05 -0.35 0.00 0.00 0.00 0.51 12 1 0.00 0.00 -0.54 0.54 -0.11 0.00 0.00 0.00 -0.47 16 17 18 A A A Frequencies -- 1026.9738 1133.7163 1164.2113 Red. masses -- 1.3291 3.8401 1.3532 Frc consts -- 0.8259 2.9081 1.0806 IR Inten -- 0.0000 13.2045 19.4229 Raman Activ -- 2.5295 0.0017 2.2441 Depolar (P) -- 0.7500 0.7500 0.1333 Depolar (U) -- 0.8571 0.8571 0.2352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.22 0.00 -0.05 -0.09 0.00 2 6 0.00 0.00 0.00 -0.15 0.22 0.00 -0.05 0.09 0.00 3 6 0.00 0.00 -0.07 0.02 -0.22 0.00 0.04 -0.05 0.00 4 6 0.00 0.00 0.10 -0.04 0.07 0.00 0.01 0.04 0.00 5 6 0.00 0.00 -0.10 0.04 0.07 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.07 -0.02 -0.22 0.00 0.04 0.05 0.00 7 8 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.01 0.00 8 8 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.40 0.03 -0.23 0.00 -0.30 -0.05 0.00 10 1 0.00 0.00 -0.57 0.21 0.52 0.00 0.29 0.56 0.00 11 1 0.00 0.00 0.57 -0.21 0.52 0.00 0.29 -0.56 0.00 12 1 0.00 0.00 -0.40 -0.03 -0.23 0.00 -0.30 0.05 0.00 19 20 21 A A A Frequencies -- 1193.9266 1282.0075 1402.0767 Red. masses -- 1.1744 2.4260 1.4896 Frc consts -- 0.9863 2.3492 1.7253 IR Inten -- 1.6548 47.7442 0.0606 Raman Activ -- 25.6954 15.1676 1.3372 Depolar (P) -- 0.7500 0.1387 0.7500 Depolar (U) -- 0.8571 0.2437 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.11 0.20 0.00 0.02 0.04 0.00 2 6 -0.04 0.05 0.00 0.11 -0.20 0.00 -0.02 0.04 0.00 3 6 0.03 0.01 0.00 -0.05 0.08 0.00 0.11 -0.04 0.00 4 6 -0.03 -0.03 0.00 0.03 0.04 0.00 0.01 0.07 0.00 5 6 0.03 -0.03 0.00 0.03 -0.04 0.00 -0.01 0.07 0.00 6 6 -0.03 0.01 0.00 -0.05 -0.08 0.00 -0.11 -0.04 0.00 7 8 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.02 -0.02 0.00 8 8 0.01 -0.01 0.00 -0.04 0.01 0.00 -0.02 -0.02 0.00 9 1 0.62 0.02 0.00 -0.63 0.08 0.00 -0.37 -0.04 0.00 10 1 -0.16 -0.28 0.00 0.09 0.17 0.00 -0.29 -0.51 0.00 11 1 0.16 -0.28 0.00 0.09 -0.17 0.00 0.29 -0.51 0.00 12 1 -0.62 0.02 0.00 -0.63 -0.08 0.00 0.37 -0.04 0.00 22 23 24 A A A Frequencies -- 1449.1009 1626.4797 1696.1519 Red. masses -- 1.8389 8.3859 5.2378 Frc consts -- 2.2752 13.0707 8.8783 IR Inten -- 27.0389 3.0084 0.6290 Raman Activ -- 25.0682 170.1193 3.8002 Depolar (P) -- 0.6815 0.2139 0.7500 Depolar (U) -- 0.8106 0.3524 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 0.04 0.00 -0.02 0.02 0.00 2 6 -0.02 0.04 0.00 -0.01 -0.04 0.00 0.02 0.02 0.00 3 6 0.13 -0.04 0.00 0.33 0.19 0.00 0.27 0.12 0.00 4 6 -0.03 0.12 0.00 -0.27 -0.34 0.00 -0.27 -0.17 0.00 5 6 -0.03 -0.12 0.00 -0.27 0.34 0.00 0.27 -0.17 0.00 6 6 0.13 0.04 0.00 0.33 -0.19 0.00 -0.27 0.12 0.00 7 8 -0.02 0.01 0.00 -0.03 0.00 0.00 0.05 -0.02 0.00 8 8 -0.02 -0.01 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 9 1 -0.43 -0.04 0.00 -0.22 0.23 0.00 -0.23 0.16 0.00 10 1 -0.33 -0.42 0.00 0.00 0.25 0.00 0.02 0.48 0.00 11 1 -0.33 0.42 0.00 0.00 -0.25 0.00 -0.02 0.48 0.00 12 1 -0.43 0.04 0.00 -0.22 -0.23 0.00 0.23 0.16 0.00 25 26 27 A A A Frequencies -- 1757.3086 1786.9955 3186.3922 Red. masses -- 12.3398 11.9107 1.0872 Frc consts -- 22.4520 22.4097 6.5035 IR Inten -- 190.8758 50.5208 5.9716 Raman Activ -- 54.7388 31.6677 57.0044 Depolar (P) -- 0.1867 0.7500 0.7500 Depolar (U) -- 0.3146 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 -0.29 0.00 0.51 -0.25 0.00 0.00 0.00 0.00 2 6 0.48 0.29 0.00 -0.51 -0.25 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.00 0.08 0.03 0.00 0.00 -0.02 0.00 4 6 -0.02 -0.03 0.00 -0.03 -0.02 0.00 -0.05 0.03 0.00 5 6 -0.02 0.03 0.00 0.03 -0.02 0.00 0.05 0.03 0.00 6 6 -0.03 0.00 0.00 -0.08 0.03 0.00 0.00 -0.02 0.00 7 8 -0.33 0.20 0.00 -0.31 0.17 0.00 0.00 0.00 0.00 8 8 -0.33 -0.20 0.00 0.31 0.17 0.00 0.00 0.00 0.00 9 1 0.19 0.02 0.00 -0.22 0.02 0.00 0.00 0.21 0.00 10 1 0.00 0.02 0.00 0.00 0.03 0.00 0.60 -0.31 0.00 11 1 0.00 -0.02 0.00 0.00 0.03 0.00 -0.60 -0.31 0.00 12 1 0.19 -0.02 0.00 0.22 0.02 0.00 0.00 0.21 0.00 28 29 30 A A A Frequencies -- 3197.7366 3216.8965 3220.3394 Red. masses -- 1.0888 1.0958 1.0973 Frc consts -- 6.5594 6.6814 6.7047 IR Inten -- 11.1569 8.5978 3.8733 Raman Activ -- 117.4595 10.5308 275.0358 Depolar (P) -- 0.5330 0.7500 0.1512 Depolar (U) -- 0.6954 0.8571 0.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 4 6 -0.05 0.03 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 5 6 -0.05 -0.03 0.00 0.02 0.00 0.00 0.03 0.01 0.00 6 6 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.06 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.32 0.00 0.00 -0.67 0.00 0.00 0.63 0.00 10 1 0.55 -0.29 0.00 0.18 -0.09 0.00 -0.28 0.15 0.00 11 1 0.55 0.29 0.00 -0.18 -0.09 0.00 -0.28 -0.15 0.00 12 1 0.00 -0.32 0.00 0.00 -0.67 0.00 0.00 -0.63 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 108.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 556.55514 742.314751298.86988 X 1.00000 0.00000 -0.00039 Y 0.00000 1.00000 -0.00020 Z 0.00039 0.00020 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15562 0.11668 0.06668 Rotational constants (GHZ): 3.24270 2.43123 1.38947 Zero-point vibrational energy 223724.5 (Joules/Mol) 53.47144 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.06 329.72 501.48 604.38 630.88 (Kelvin) 681.35 791.99 800.50 974.13 1069.63 1134.53 1268.78 1290.11 1395.19 1446.62 1477.58 1631.16 1675.04 1717.79 1844.52 2017.27 2084.93 2340.14 2440.38 2528.37 2571.08 4584.50 4600.82 4628.39 4633.34 Zero-point correction= 0.085212 (Hartree/Particle) Thermal correction to Energy= 0.091489 Thermal correction to Enthalpy= 0.092433 Thermal correction to Gibbs Free Energy= 0.054561 Sum of electronic and zero-point Energies= -381.355271 Sum of electronic and thermal Energies= -381.348995 Sum of electronic and thermal Enthalpies= -381.348051 Sum of electronic and thermal Free Energies= -381.385922 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.410 23.320 79.707 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.948 Rotational 0.889 2.981 27.775 Vibrational 55.632 17.358 11.984 Vibration 1 0.601 1.960 3.792 Vibration 2 0.652 1.796 1.885 Vibration 3 0.726 1.578 1.173 Vibration 4 0.783 1.427 0.892 Vibration 5 0.799 1.386 0.831 Vibration 6 0.830 1.309 0.728 Vibration 7 0.906 1.139 0.543 Vibration 8 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.800792D-25 -25.096480 -57.786781 Total V=0 0.125405D+15 14.098316 32.462571 Vib (Bot) 0.692029D-38 -38.159876 -87.866361 Vib (Bot) 1 0.244608D+01 0.388470 0.894485 Vib (Bot) 2 0.859757D+00 -0.065624 -0.151105 Vib (Bot) 3 0.529841D+00 -0.275854 -0.635178 Vib (Bot) 4 0.417981D+00 -0.378843 -0.872318 Vib (Bot) 5 0.394722D+00 -0.403709 -0.929574 Vib (Bot) 6 0.355110D+00 -0.449637 -1.035328 Vib (Bot) 7 0.284967D+00 -0.545206 -1.255383 Vib (Bot) 8 0.280332D+00 -0.552328 -1.271782 Vib (V=0) 0.108373D+02 1.034920 2.382991 Vib (V=0) 1 0.299665D+01 0.476637 1.097497 Vib (V=0) 2 0.149458D+01 0.174518 0.401843 Vib (V=0) 3 0.122851D+01 0.089380 0.205805 Vib (V=0) 4 0.115170D+01 0.061338 0.141236 Vib (V=0) 5 0.113703D+01 0.055771 0.128418 Vib (V=0) 6 0.111327D+01 0.046601 0.107304 Vib (V=0) 7 0.107550D+01 0.031612 0.072790 Vib (V=0) 8 0.107322D+01 0.030690 0.070667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441284D+08 7.644718 17.602614 Rotational 0.262227D+06 5.418677 12.476966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164184 -0.000205275 -0.000075091 2 6 0.000164101 -0.000205630 0.000043778 3 6 -0.000004861 0.000094857 -0.000010062 4 6 0.000153058 0.000016310 0.000000912 5 6 -0.000152761 0.000016208 -0.000001072 6 6 0.000004843 0.000095020 0.000027134 7 8 0.000078820 0.000136233 0.000024823 8 8 -0.000078846 0.000136497 -0.000008791 9 1 -0.000047940 0.000001471 -0.000000100 10 1 -0.000022840 -0.000043531 0.000001968 11 1 0.000022684 -0.000043540 -0.000003620 12 1 0.000047926 0.000001380 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205630 RMS 0.000086895 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000164( 1) -0.000205( 13) -0.000075( 25) 2 C 0.000164( 2) -0.000206( 14) 0.000044( 26) 3 C -0.000005( 3) 0.000095( 15) -0.000010( 27) 4 C 0.000153( 4) 0.000016( 16) 0.000001( 28) 5 C -0.000153( 5) 0.000016( 17) -0.000001( 29) 6 C 0.000005( 6) 0.000095( 18) 0.000027( 30) 7 O 0.000079( 7) 0.000136( 19) 0.000025( 31) 8 O -0.000079( 8) 0.000136( 20) -0.000009( 32) 9 H -0.000048( 9) 0.000001( 21) 0.000000( 33) 10 H -0.000023( 10) -0.000044( 22) 0.000002( 34) 11 H 0.000023( 11) -0.000044( 23) -0.000004( 35) 12 H 0.000048( 12) 0.000001( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000205630 RMS 0.000086895 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 --- 0.00237 0.00929 0.01719 0.02490 0.04538 Eigenvalues --- 0.04785 0.05291 0.06448 0.06752 0.07167 Eigenvalues --- 0.08782 0.09351 0.10144 0.15593 0.17859 Eigenvalues --- 0.19768 0.21512 0.26580 0.33205 0.43689 Eigenvalues --- 0.45147 0.56186 0.67814 0.84344 0.97533 Eigenvalues --- 0.99204 1.31676 1.41169 1.58318 1.61766 Angle between quadratic step and forces= 55.90 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000018 -0.000010 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.47469 -0.00016 0.00000 -0.00025 -0.00025 -1.47495 Y1 -1.27287 -0.00021 0.00000 -0.00031 -0.00032 -1.27319 Z1 0.00020 -0.00008 0.00000 -0.00039 -0.00041 -0.00021 X2 1.47479 0.00016 0.00000 0.00025 0.00025 1.47504 Y2 -1.27276 -0.00021 0.00000 -0.00031 -0.00033 -1.27309 Z2 -0.00081 0.00004 0.00000 0.00004 0.00003 -0.00078 X3 2.74652 0.00000 0.00000 -0.00006 -0.00006 2.74647 Y3 1.20580 0.00009 0.00000 0.00013 0.00011 1.20591 Z3 -0.00009 -0.00001 0.00000 0.00001 0.00000 -0.00009 X4 1.38221 0.00015 0.00000 0.00015 0.00015 1.38236 Y4 3.36184 0.00002 0.00000 0.00011 0.00009 3.36193 Z4 0.00101 0.00000 0.00000 -0.00001 -0.00002 0.00099 X5 -1.38246 -0.00015 0.00000 -0.00015 -0.00015 -1.38260 Y5 3.36174 0.00002 0.00000 0.00011 0.00009 3.36183 Z5 0.00152 0.00000 0.00000 0.00003 0.00001 0.00153 X6 -2.74661 0.00000 0.00000 0.00006 0.00006 -2.74655 Y6 1.20560 0.00010 0.00000 0.00013 0.00012 1.20571 Z6 0.00104 0.00003 0.00000 -0.00005 -0.00007 0.00098 X7 -2.62266 0.00008 0.00000 -0.00027 -0.00027 -2.62293 Y7 -3.26856 0.00014 0.00000 -0.00001 -0.00002 -3.26859 Z7 -0.00095 0.00002 0.00000 0.00021 0.00020 -0.00075 X8 2.62290 -0.00008 0.00000 0.00027 0.00027 2.62317 Y8 -3.26837 0.00014 0.00000 -0.00001 -0.00002 -3.26840 Z8 -0.00177 -0.00001 0.00000 0.00002 0.00001 -0.00176 X9 4.79882 -0.00005 0.00000 -0.00017 -0.00017 4.79864 Y9 1.19669 0.00000 0.00000 0.00021 0.00019 1.19688 Z9 -0.00052 0.00000 0.00000 0.00004 0.00003 -0.00049 X10 2.33321 -0.00002 0.00000 0.00010 0.00010 2.33331 Y10 5.18327 -0.00004 0.00000 -0.00003 -0.00005 5.18322 Z10 0.00148 0.00000 0.00000 0.00002 0.00001 0.00150 X11 -2.33359 0.00002 0.00000 -0.00010 -0.00010 -2.33369 Y11 5.18310 -0.00004 0.00000 -0.00003 -0.00005 5.18305 Z11 0.00226 0.00000 0.00000 0.00016 0.00015 0.00241 X12 -4.79890 0.00005 0.00000 0.00017 0.00017 -4.79873 Y12 1.19634 0.00000 0.00000 0.00021 0.00019 1.19653 Z12 0.00134 0.00000 0.00000 0.00005 0.00003 0.00137 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.442539D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H4O2|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||o-Benzoquinone||0,1|C,-0.78037363 72,-0.673572469,0.0001035853|C,0.7804230409,-0.6735154869,-0.000430516 9|C,1.4533976274,0.6380804298,-0.0000454877|C,0.7314351159,1.779010069 2,0.0005336086|C,-0.7315648837,1.778957021,0.0008025153|C,-1.453444008 3,0.6379745124,0.0005522484|O,-1.3878544612,-1.7296496513,-0.000502523 7|O,1.3879800992,-1.7295490386,-0.0009362095|H,2.5394236999,0.63326145 39,-0.0002750829|H,1.2346819597,2.7428679583,0.0007840375|H,-1.2348805 709,2.7427787898,0.0011940415|H,-2.5394697232,0.6330768583,0.000711151 1||Version=x86-Win32-G03RevB.04|State=1-A|HF=-381.4404832|RMSD=9.868e- 009|RMSF=8.689e-005|Dipole=-0.0000764,2.1005961,0.0009308|DipoleDeriv= 0.3198811,-0.1312586,-0.0000726,0.2492513,1.03156,0.0001801,0.000086,0 .0003485,0.2722985,0.3198897,0.1312071,-0.0000156,-0.2493035,1.0315515 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:22:54 2010.