Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/MO-HTMLs/mo/octatetraene3.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/MO-HTMLs/mo/octatetraene3.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-41227.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 41228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2016 ****************************************** %chk=octatetraene3.chk ---------------------------------------------------- # opt b3lyp/3-21g geom=connectivity pop=full gfprint ---------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,24=100,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- octatetraene3 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.7986 2.3544 0.0002 C -1.7255 3.1533 -0.0034 C -0.3715 2.6508 0.001 C 0.7026 3.4545 -0.0025 C 2.059 2.9512 0.0019 C 3.1334 3.7544 -0.0012 C 4.487 3.2507 0.0032 C 5.5613 4.0483 0.0004 H -3.7988 2.7762 -0.0034 H -2.7149 1.2722 0.0066 H -1.8695 4.2318 -0.0099 H -0.244 1.5701 0.0073 H 0.5742 4.5349 -0.0088 H 2.1872 1.8707 0.008 H 3.0066 4.8352 -0.0072 H 4.63 2.172 0.0092 H 5.4788 5.1306 -0.0054 H 6.561 3.6253 0.0039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 estimate D2E/DX2 ! ! R2 R(1,9) 1.0855 estimate D2E/DX2 ! ! R3 R(1,10) 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4442 estimate D2E/DX2 ! ! R5 R(2,11) 1.0881 estimate D2E/DX2 ! ! R6 R(3,4) 1.3415 estimate D2E/DX2 ! ! R7 R(3,12) 1.0882 estimate D2E/DX2 ! ! R8 R(4,5) 1.4468 estimate D2E/DX2 ! ! R9 R(4,13) 1.088 estimate D2E/DX2 ! ! R10 R(5,6) 1.3414 estimate D2E/DX2 ! ! R11 R(5,14) 1.0881 estimate D2E/DX2 ! ! R12 R(6,7) 1.4443 estimate D2E/DX2 ! ! R13 R(6,15) 1.0882 estimate D2E/DX2 ! ! R14 R(7,8) 1.338 estimate D2E/DX2 ! ! R15 R(7,16) 1.0882 estimate D2E/DX2 ! ! R16 R(8,17) 1.0855 estimate D2E/DX2 ! ! R17 R(8,18) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,9) 120.4663 estimate D2E/DX2 ! ! A2 A(2,1,10) 122.2446 estimate D2E/DX2 ! ! A3 A(9,1,10) 117.2891 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.9712 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.0622 estimate D2E/DX2 ! ! A6 A(3,2,11) 117.9666 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.8323 estimate D2E/DX2 ! ! A8 A(2,3,12) 117.0901 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0776 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.8357 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0286 estimate D2E/DX2 ! ! A12 A(5,4,13) 117.1357 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.8605 estimate D2E/DX2 ! ! A14 A(4,5,14) 117.1246 estimate D2E/DX2 ! ! A15 A(6,5,14) 120.0149 estimate D2E/DX2 ! ! A16 A(5,6,7) 122.807 estimate D2E/DX2 ! ! A17 A(5,6,15) 120.0899 estimate D2E/DX2 ! ! A18 A(7,6,15) 117.1031 estimate D2E/DX2 ! ! A19 A(6,7,8) 122.9966 estimate D2E/DX2 ! ! A20 A(6,7,16) 117.9632 estimate D2E/DX2 ! ! A21 A(8,7,16) 119.0403 estimate D2E/DX2 ! ! A22 A(7,8,17) 122.2327 estimate D2E/DX2 ! ! A23 A(7,8,18) 120.4732 estimate D2E/DX2 ! ! A24 A(17,8,18) 117.2941 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.9969 estimate D2E/DX2 ! ! D2 D(9,1,2,11) 0.0053 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -0.0059 estimate D2E/DX2 ! ! D4 D(10,1,2,11) 179.9963 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -179.9935 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 0.0137 estimate D2E/DX2 ! ! D7 D(11,2,3,4) 0.0043 estimate D2E/DX2 ! ! D8 D(11,2,3,12) -179.9884 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -179.9997 estimate D2E/DX2 ! ! D10 D(2,3,4,13) 0.0074 estimate D2E/DX2 ! ! D11 D(12,3,4,5) -0.0071 estimate D2E/DX2 ! ! D12 D(12,3,4,13) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,6) -179.9798 estimate D2E/DX2 ! ! D14 D(3,4,5,14) 0.0187 estimate D2E/DX2 ! ! D15 D(13,4,5,6) 0.0133 estimate D2E/DX2 ! ! D16 D(13,4,5,14) -179.9881 estimate D2E/DX2 ! ! D17 D(4,5,6,7) 179.9999 estimate D2E/DX2 ! ! D18 D(4,5,6,15) 0.0046 estimate D2E/DX2 ! ! D19 D(14,5,6,7) 0.0014 estimate D2E/DX2 ! ! D20 D(14,5,6,15) -179.9939 estimate D2E/DX2 ! ! D21 D(5,6,7,8) -179.9862 estimate D2E/DX2 ! ! D22 D(5,6,7,16) 0.005 estimate D2E/DX2 ! ! D23 D(15,6,7,8) 0.0092 estimate D2E/DX2 ! ! D24 D(15,6,7,16) -179.9995 estimate D2E/DX2 ! ! D25 D(6,7,8,17) -0.0004 estimate D2E/DX2 ! ! D26 D(6,7,8,18) -179.9989 estimate D2E/DX2 ! ! D27 D(16,7,8,17) -179.9915 estimate D2E/DX2 ! ! D28 D(16,7,8,18) 0.0099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798600 2.354400 0.000200 2 6 0 -1.725500 3.153300 -0.003400 3 6 0 -0.371500 2.650800 0.001000 4 6 0 0.702600 3.454500 -0.002500 5 6 0 2.059000 2.951200 0.001900 6 6 0 3.133400 3.754400 -0.001200 7 6 0 4.487000 3.250700 0.003200 8 6 0 5.561300 4.048300 0.000400 9 1 0 -3.798800 2.776200 -0.003400 10 1 0 -2.714900 1.272200 0.006600 11 1 0 -1.869500 4.231800 -0.009900 12 1 0 -0.244000 1.570100 0.007300 13 1 0 0.574200 4.534900 -0.008800 14 1 0 2.187200 1.870700 0.008000 15 1 0 3.006600 4.835200 -0.007200 16 1 0 4.630000 2.172000 0.009200 17 1 0 5.478800 5.130600 -0.005400 18 1 0 6.561000 3.625300 0.003900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337833 0.000000 3 C 2.445131 1.444244 0.000000 4 C 3.669963 2.446710 1.341505 0.000000 5 C 4.894124 3.789896 2.448994 1.446773 0.000000 6 C 6.094967 4.895941 3.674542 2.449231 1.341445 7 C 7.340527 6.213267 4.895397 3.789888 2.446403 8 C 8.529785 7.341559 6.095172 4.894852 3.670114 9 H 1.085508 2.107315 3.429596 4.552219 5.860416 10 H 1.085451 2.125453 2.718840 4.054852 5.060552 11 H 2.094746 1.088090 2.178000 2.686996 4.131971 12 H 2.672295 2.168289 1.088213 2.108817 2.685382 13 H 4.016272 2.682810 2.108145 1.088021 2.170910 14 H 5.009214 4.117574 2.674986 2.170845 1.088096 15 H 6.313063 5.022108 4.022839 2.686032 2.108906 16 H 7.430844 6.430823 5.024372 4.131515 2.686493 17 H 8.730559 7.470720 6.354169 5.061759 4.055227 18 H 9.445492 8.299935 7.000658 5.860893 4.552188 6 7 8 9 10 6 C 0.000000 7 C 1.444287 0.000000 8 C 2.445624 1.338019 0.000000 9 H 7.000877 8.299378 9.446149 0.000000 10 H 6.353266 7.468724 8.729390 1.853903 0.000000 11 H 5.025634 6.431782 7.433073 2.416819 3.078020 12 H 4.022197 5.020637 6.312134 3.753851 2.488793 13 H 2.675583 4.118169 5.010791 4.713405 4.632885 14 H 2.108010 2.682071 4.015788 6.054111 4.938501 15 H 1.088229 2.168486 2.673156 7.110061 6.740232 16 H 2.178052 1.088154 2.094731 8.450437 7.399811 17 H 2.719346 2.125504 1.085455 9.571680 9.056717 18 H 3.430034 2.107558 1.085514 10.394541 9.569713 11 12 13 14 15 11 H 0.000000 12 H 3.118845 0.000000 13 H 2.462426 3.075671 0.000000 14 H 4.693818 2.449713 3.114484 0.000000 15 H 4.913293 4.607330 2.450868 3.075696 0.000000 16 H 6.818111 4.911025 4.693947 2.461312 3.119027 17 H 7.403065 6.740012 4.940645 4.632684 2.489787 18 H 8.452299 7.108578 6.055519 4.712618 3.754696 16 17 18 16 H 0.000000 17 H 3.077984 0.000000 18 H 2.416789 1.853961 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 -4.259666 -0.206900 0.000324 2 6 0 -3.078235 0.420809 -0.000045 3 6 0 -1.815639 -0.280400 -0.000024 4 6 0 -0.632495 0.351903 -0.000267 5 6 0 0.632352 -0.350459 -0.000253 6 6 0 1.815718 0.281302 -0.000099 7 6 0 3.077737 -0.421032 -0.000084 8 6 0 4.260158 0.205206 0.000339 9 1 0 -5.184704 0.361106 0.000242 10 1 0 -4.340340 -1.289349 0.000569 11 1 0 -3.057728 1.508706 -0.000341 12 1 0 -1.852789 -1.367979 0.000079 13 1 0 -0.596280 1.439322 -0.000370 14 1 0 0.595925 -1.437945 -0.000349 15 1 0 1.853575 1.368873 0.000098 16 1 0 3.056211 -1.508973 -0.000288 17 1 0 4.342033 1.287569 0.000693 18 1 0 5.184521 -0.363911 0.000315 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2397434 0.5807182 0.5637038 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -8.049601726119 -0.390985272878 0.000612424760 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -8.049601726119 -0.390985272878 0.000612424760 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -8.049601726119 -0.390985272878 0.000612424760 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -5.817021220433 0.795213594800 -0.000084568278 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 -5.817021220433 0.795213594800 -0.000084568278 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -5.817021220433 0.795213594800 -0.000084568278 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 -3.431060887897 -0.529878462887 -0.000044447362 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 -3.431060887897 -0.529878462887 -0.000044447362 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 -3.431060887897 -0.529878462887 -0.000044447362 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.195242561780 0.665000508128 -0.000503880419 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.195242561780 0.665000508128 -0.000503880419 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.195242561780 0.665000508128 -0.000503880419 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 13 S 3 bf 37 - 37 1.194972822846 -0.662270806061 -0.000477466946 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C5 Shell 14 SP 2 bf 38 - 41 1.194972822846 -0.662270806061 -0.000477466946 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C5 Shell 15 SP 1 bf 42 - 45 1.194972822846 -0.662270806061 -0.000477466946 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 16 S 3 bf 46 - 46 3.431209113377 0.531584232272 -0.000186966645 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 17 SP 2 bf 47 - 50 3.431209113377 0.531584232272 -0.000186966645 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 18 SP 1 bf 51 - 54 3.431209113377 0.531584232272 -0.000186966645 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 19 S 3 bf 55 - 55 5.816079796339 -0.795635318744 -0.000158665542 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 20 SP 2 bf 56 - 59 5.816079796339 -0.795635318744 -0.000158665542 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 21 SP 1 bf 60 - 63 5.816079796339 -0.795635318744 -0.000158665542 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 22 S 3 bf 64 - 64 8.050531458310 0.387784066740 0.000639723447 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C8 Shell 23 SP 2 bf 65 - 68 8.050531458310 0.387784066740 0.000639723447 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C8 Shell 24 SP 1 bf 69 - 72 8.050531458310 0.387784066740 0.000639723447 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 25 S 2 bf 73 - 73 -9.797671269994 0.682392299986 0.000457219508 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 26 S 1 bf 74 - 74 -9.797671269994 0.682392299986 0.000457219508 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 27 S 2 bf 75 - 75 -8.202053663367 -2.436516810174 0.001075736112 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 28 S 1 bf 76 - 76 -8.202053663367 -2.436516810174 0.001075736112 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 29 S 2 bf 77 - 77 -5.778268988153 2.851040986384 -0.000644212956 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 30 S 1 bf 78 - 78 -5.778268988153 2.851040986384 -0.000644212956 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 31 S 2 bf 79 - 79 -3.501263954529 -2.585105116984 0.000150044101 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 32 S 1 bf 80 - 80 -3.501263954529 -2.585105116984 0.000150044101 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 33 S 2 bf 81 - 81 -1.126806353083 2.719923567178 -0.000699578564 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 34 S 1 bf 82 - 82 -1.126806353083 2.719923567178 -0.000699578564 0.1831915800D+00 0.1000000000D+01 Atom H14 Shell 35 S 2 bf 83 - 83 1.126134354610 -2.717321440849 -0.000660328614 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 36 S 1 bf 84 - 84 1.126134354610 -2.717321440849 -0.000660328614 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 37 S 2 bf 85 - 85 3.502748524303 2.586794709481 0.000184978564 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 38 S 1 bf 86 - 86 3.502748524303 2.586794709481 0.000184978564 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 39 S 2 bf 87 - 87 5.775402154536 -2.851545574393 -0.000543798815 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 40 S 1 bf 88 - 88 5.775402154536 -2.851545574393 -0.000543798815 0.1831915800D+00 0.1000000000D+01 Atom H17 Shell 41 S 2 bf 89 - 89 8.205253937194 2.433153517124 0.001308664676 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H17 Shell 42 S 1 bf 90 - 90 8.205253937194 2.433153517124 0.001308664676 0.1831915800D+00 0.1000000000D+01 Atom H18 Shell 43 S 2 bf 91 - 91 9.797324490627 -0.687691385971 0.000594357894 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H18 Shell 44 S 1 bf 92 - 92 9.797324490627 -0.687691385971 0.000594357894 0.1831915800D+00 0.1000000000D+01 There are 92 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 150 primitive gaussians, 92 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2768866146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 5.27D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10113405. 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(RB3LYP) = -309.102678069 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0088 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.13020 -10.12956 -10.12943 -10.12916 -10.12801 Alpha occ. eigenvalues -- -10.12773 -10.11868 -10.11867 -0.83183 -0.80608 Alpha occ. eigenvalues -- -0.76598 -0.71872 -0.63095 -0.57171 -0.56700 Alpha occ. eigenvalues -- -0.55052 -0.49253 -0.47977 -0.45264 -0.42688 Alpha occ. eigenvalues -- -0.40290 -0.38913 -0.37567 -0.35827 -0.35329 Alpha occ. eigenvalues -- -0.34710 -0.31919 -0.26539 -0.19945 Alpha virt. eigenvalues -- -0.05304 0.02256 0.08553 0.10780 0.11688 Alpha virt. eigenvalues -- 0.13944 0.14593 0.14674 0.17323 0.17472 Alpha virt. eigenvalues -- 0.18817 0.20910 0.22204 0.22621 0.31930 Alpha virt. eigenvalues -- 0.37175 0.39249 0.41242 0.41597 0.43106 Alpha virt. eigenvalues -- 0.43927 0.62493 0.64255 0.69908 0.70063 Alpha virt. eigenvalues -- 0.71774 0.73555 0.74625 0.75552 0.76955 Alpha virt. eigenvalues -- 0.80190 0.80970 0.81674 0.82795 0.82978 Alpha virt. eigenvalues -- 0.85233 0.86891 0.88325 0.88837 1.00196 Alpha virt. eigenvalues -- 1.01009 1.02675 1.03582 1.06879 1.07449 Alpha virt. eigenvalues -- 1.07843 1.07907 1.17242 1.23366 1.31805 Alpha virt. eigenvalues -- 1.32498 1.35509 1.36251 1.40896 1.42404 Alpha virt. eigenvalues -- 1.51222 1.52805 1.57211 1.58052 1.69143 Alpha virt. eigenvalues -- 1.79221 1.95777 2.04830 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.13020 -10.12956 -10.12943 -10.12916 -10.12801 1 1 C 1S -0.00390 -0.02242 -0.02808 0.01850 -0.02171 2 2S -0.00086 -0.00474 -0.00578 0.00360 -0.00409 3 2PX -0.00043 -0.00108 -0.00130 0.00088 -0.00095 4 2PY 0.00002 -0.00037 -0.00065 0.00051 -0.00033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00003 0.01782 0.02238 -0.01310 0.01370 7 3PX 0.00186 0.01010 0.01095 -0.00527 0.00609 8 3PY -0.00174 -0.00017 0.00133 -0.00120 0.00227 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.06923 0.49122 0.63907 -0.41743 0.28387 11 2S 0.00809 0.05551 0.07156 -0.04613 0.02962 12 2PX 0.00030 -0.00002 0.00015 -0.00018 -0.00095 13 2PY -0.00018 -0.00092 -0.00097 0.00033 -0.00003 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00867 -0.05800 -0.06708 0.03671 -0.01345 16 3PX -0.00525 -0.00556 -0.00292 -0.00004 0.01082 17 3PY 0.00005 0.01093 0.01231 -0.00634 0.00402 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.19176 -0.37177 -0.26542 -0.11462 0.62182 20 2S -0.02451 -0.04446 -0.03086 -0.01407 0.06764 21 2PX -0.00158 -0.00003 0.00106 -0.00230 0.00054 22 2PY -0.00124 -0.00126 -0.00052 -0.00050 0.00032 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.04296 0.06385 0.03656 0.01943 -0.04964 25 3PX 0.01443 -0.00171 -0.01316 0.01881 -0.00801 26 3PY 0.00646 0.01241 0.00560 0.00281 -0.00996 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.66776 0.29973 -0.12751 0.55097 0.14964 29 2S 0.07717 0.03390 -0.01357 0.06015 0.01421 30 2PX 0.00034 -0.00137 -0.00045 -0.00119 0.00244 31 2PY -0.00157 -0.00079 -0.00019 -0.00038 0.00062 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.09130 -0.03563 0.00928 -0.04372 0.00470 34 3PX -0.00662 0.01610 0.00484 0.01265 -0.01806 35 3PY 0.01647 0.00729 -0.00247 0.00870 -0.00034 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.66626 0.29523 0.15067 0.54929 -0.14676 38 2S -0.07700 0.03343 0.01616 0.05998 -0.01392 39 2PX 0.00034 0.00138 -0.00037 0.00120 0.00244 40 2PY -0.00156 0.00080 -0.00015 0.00039 0.00062 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.09116 -0.03529 -0.01170 -0.04369 -0.00478 43 3PX -0.00667 -0.01622 0.00387 -0.01277 -0.01807 44 3PY 0.01643 -0.00719 -0.00295 -0.00866 -0.00037 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.19082 -0.38086 0.24522 -0.12125 -0.61782 47 2S 0.02440 -0.04553 0.02846 -0.01484 -0.06723 48 2PX -0.00158 -0.00001 0.00111 0.00229 0.00054 49 2PY -0.00123 0.00128 -0.00045 0.00051 0.00032 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.04281 0.06523 -0.03327 0.02031 0.04952 52 3PX 0.01440 0.00227 -0.01344 -0.01857 -0.00802 53 3PY 0.00643 -0.01262 0.00499 -0.00294 -0.00993 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S -0.06944 0.51940 -0.62656 -0.40474 -0.27930 56 2S -0.00811 0.05866 -0.07011 -0.04471 -0.02913 57 2PX 0.00030 0.00002 0.00015 0.00018 -0.00094 58 2PY -0.00018 0.00096 -0.00094 -0.00031 -0.00002 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00867 -0.06088 0.06528 0.03534 0.01310 61 3PX -0.00524 0.00563 -0.00262 0.00013 0.01072 62 3PY 0.00006 -0.01146 0.01196 0.00609 0.00394 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00391 -0.02368 0.02752 0.01795 0.02138 65 2S 0.00086 -0.00500 0.00565 0.00349 0.00402 66 2PX -0.00043 0.00114 -0.00128 -0.00085 -0.00093 67 2PY 0.00002 0.00040 -0.00064 -0.00049 -0.00032 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00003 0.01880 -0.02189 -0.01266 -0.01348 70 3PX 0.00185 -0.01058 0.01063 0.00505 0.00598 71 3PY -0.00173 0.00012 0.00135 0.00117 0.00224 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00026 -0.00001 -0.00027 0.00028 -0.00034 74 2S 0.00107 0.00149 0.00095 -0.00009 0.00076 75 10 H 1S -0.00045 -0.00121 -0.00111 0.00038 -0.00039 76 2S -0.00019 -0.00131 -0.00156 0.00141 -0.00072 77 11 H 1S 0.00046 -0.00068 -0.00121 0.00095 -0.00148 78 2S 0.00059 0.00501 0.00660 -0.00413 0.00143 79 12 H 1S -0.00085 -0.00005 -0.00013 0.00011 -0.00184 80 2S -0.00223 -0.00453 -0.00359 -0.00199 0.00496 81 13 H 1S -0.00033 -0.00080 0.00079 -0.00180 -0.00098 82 2S 0.00741 0.00291 -0.00198 0.00481 0.00096 83 14 H 1S 0.00032 -0.00077 -0.00085 -0.00178 0.00096 84 2S -0.00740 0.00284 0.00220 0.00479 -0.00095 85 15 H 1S 0.00086 -0.00006 0.00014 0.00011 0.00182 86 2S 0.00222 -0.00466 0.00333 -0.00207 -0.00493 87 16 H 1S -0.00046 -0.00074 0.00120 0.00092 0.00147 88 2S -0.00059 0.00530 -0.00648 -0.00400 -0.00139 89 17 H 1S 0.00045 -0.00126 0.00107 0.00036 0.00038 90 2S 0.00019 -0.00138 0.00153 0.00138 0.00071 91 18 H 1S -0.00026 -0.00002 0.00027 0.00028 0.00033 92 2S -0.00107 0.00154 -0.00089 -0.00007 -0.00075 6 7 8 9 10 O O O O O Eigenvalues -- -10.12773 -10.11868 -10.11867 -0.83183 -0.80608 1 1 C 1S -0.02340 0.82412 0.53794 -0.03779 -0.07313 2 2S -0.00441 0.08896 0.05801 0.04280 0.08027 3 2PX -0.00103 0.00016 0.00009 0.03177 0.05381 4 2PY -0.00029 0.00007 0.00003 0.01102 0.02146 5 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 6 3S 0.01399 -0.06452 -0.04171 0.06145 0.14005 7 3PX 0.00655 -0.00644 -0.00405 -0.00454 0.00143 8 3PY 0.00329 -0.00394 -0.00230 -0.00095 0.00482 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.24529 0.04084 0.02781 -0.06990 -0.10990 11 2S 0.02494 0.00084 0.00055 0.07645 0.11821 12 2PX -0.00118 0.00249 0.00156 0.01871 0.00154 13 2PY 0.00002 0.00125 0.00081 -0.02323 -0.03733 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 3S -0.00776 0.01967 0.01328 0.13269 0.22952 16 3PX 0.01431 -0.01254 -0.00734 -0.00987 0.00048 17 3PY 0.00140 -0.00474 -0.00326 -0.00781 -0.01705 18 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 19 3 C 1S 0.57153 0.00978 0.00813 -0.10204 -0.09943 20 2S 0.06068 0.00067 0.00051 0.11124 0.10636 21 2PX -0.00074 0.00098 0.00044 0.02957 -0.01828 22 2PY 0.00029 0.00027 0.00020 0.03362 0.03382 23 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 24 3S -0.03760 -0.00267 -0.00254 0.19737 0.21138 25 3PX 0.00387 -0.00483 -0.00246 -0.00636 0.00745 26 3PY -0.00883 -0.00264 -0.00173 0.01862 0.01961 27 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 28 4 C 1S 0.30671 0.00380 0.00494 -0.11605 -0.04540 29 2S 0.02984 -0.00006 -0.00010 0.12639 0.04936 30 2PX 0.00078 0.00036 0.00016 -0.00740 -0.06721 31 2PY 0.00041 -0.00008 0.00004 -0.03808 -0.01512 32 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 33 3S -0.00069 0.00273 0.00444 0.22063 0.09202 34 3PX -0.00415 -0.00631 -0.00251 -0.00022 0.01192 35 3PY 0.00235 0.00049 -0.00186 -0.01864 -0.00913 36 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 37 5 C 1S 0.30824 -0.00148 0.00605 -0.11603 0.04563 38 2S 0.02998 0.00002 -0.00012 0.12638 -0.04962 39 2PX -0.00080 0.00027 -0.00029 0.00737 -0.06722 40 2PY -0.00041 -0.00009 0.00000 0.03803 -0.01518 41 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 42 3S -0.00062 -0.00071 0.00516 0.22052 -0.09247 43 3PX 0.00432 -0.00477 0.00484 0.00024 0.01194 44 3PY -0.00234 0.00120 0.00150 0.01859 -0.00914 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.57782 -0.00568 0.01137 -0.10196 0.09954 47 2S 0.06137 -0.00041 0.00074 0.11115 -0.10648 48 2PX 0.00074 0.00072 -0.00079 -0.02963 -0.01808 49 2PY -0.00030 0.00016 -0.00029 -0.03362 0.03391 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.03817 0.00143 -0.00341 0.19727 -0.21168 52 3PX -0.00381 -0.00343 0.00418 0.00633 0.00746 53 3PY 0.00895 -0.00172 0.00264 -0.01865 0.01968 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S 0.24595 -0.02620 0.04187 -0.06978 0.10982 56 2S 0.02499 -0.00055 0.00084 0.07633 -0.11814 57 2PX 0.00119 0.00165 -0.00243 -0.01872 0.00162 58 2PY -0.00002 0.00081 -0.00124 0.02318 -0.03726 59 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 60 3S -0.00767 -0.01267 0.02007 0.13242 -0.22930 61 3PX -0.01443 -0.00853 0.01177 0.00988 0.00045 62 3PY -0.00138 -0.00302 0.00489 0.00775 -0.01698 63 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 64 8 C 1S -0.02350 -0.53809 0.82402 -0.03769 0.07302 65 2S -0.00442 -0.05810 0.08890 0.04268 -0.08015 66 2PX 0.00103 0.00011 -0.00014 -0.03171 0.05377 67 2PY 0.00029 0.00005 -0.00006 -0.01096 0.02136 68 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 69 3S 0.01404 0.04228 -0.06414 0.06128 -0.13984 70 3PX -0.00657 -0.00427 0.00630 0.00453 0.00143 71 3PY -0.00330 -0.00268 0.00368 0.00095 0.00481 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S -0.00041 -0.00157 -0.00106 0.01390 0.02878 74 2S 0.00090 0.01154 0.00753 -0.00411 -0.00324 75 10 H 1S -0.00041 -0.00166 -0.00108 0.01670 0.03249 76 2S 0.00007 0.01115 0.00738 0.00057 0.00431 77 11 H 1S -0.00151 -0.00104 -0.00071 0.03093 0.04839 78 2S 0.00223 0.00087 0.00062 0.00386 0.00765 79 12 H 1S -0.00249 -0.00035 -0.00029 0.04484 0.04419 80 2S 0.00487 -0.00115 -0.00044 0.00844 0.00903 81 13 H 1S -0.00214 -0.00034 -0.00026 0.05132 0.01940 82 2S 0.00105 -0.00007 0.00100 0.00990 0.00390 83 14 H 1S -0.00215 0.00021 -0.00038 0.05132 -0.01951 84 2S 0.00106 0.00047 0.00089 0.00990 -0.00391 85 15 H 1S -0.00250 0.00020 -0.00040 0.04479 -0.04422 86 2S 0.00492 0.00088 -0.00086 0.00843 -0.00905 87 16 H 1S -0.00152 0.00066 -0.00107 0.03088 -0.04837 88 2S 0.00223 -0.00055 0.00092 0.00385 -0.00765 89 17 H 1S -0.00040 0.00109 -0.00166 0.01666 -0.03244 90 2S 0.00007 -0.00724 0.01124 0.00056 -0.00430 91 18 H 1S -0.00041 0.00101 -0.00161 0.01387 -0.02873 92 2S 0.00090 -0.00753 0.01153 -0.00410 0.00324 11 12 13 14 15 O O O O O Eigenvalues -- -0.76598 -0.71872 -0.63095 -0.57171 -0.56700 1 1 C 1S -0.09998 0.10011 -0.09351 0.07667 -0.03576 2 2S 0.10762 -0.10658 0.09780 -0.07808 0.03612 3 2PX 0.05693 -0.03357 -0.03043 0.07792 -0.05372 4 2PY 0.02914 -0.02711 0.00837 0.06055 0.01615 5 2PZ -0.00002 0.00002 0.00000 -0.00002 0.00000 6 3S 0.21744 -0.24137 0.27516 -0.25861 0.12980 7 3PX 0.00843 -0.00640 -0.01169 0.02457 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0.14485 72 3PZ 0.00000 0.28334 73 9 H 1S 0.00000 0.00000 0.18817 74 2S 0.00000 0.00000 0.09529 0.12916 75 10 H 1S 0.00000 0.00000 -0.00017 -0.00516 0.18734 76 2S 0.00000 0.00000 -0.00546 -0.01772 0.09498 77 11 H 1S 0.00000 0.00000 0.00000 -0.00064 0.00000 78 2S 0.00000 0.00000 -0.00069 -0.00309 0.00017 79 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00002 0.00026 81 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2S 0.00002 0.00000 0.00000 0.00000 0.00000 85 15 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 86 2S 0.00047 0.00000 0.00000 0.00000 0.00000 87 16 H 1S -0.00380 0.00000 0.00000 0.00000 0.00000 88 2S -0.01365 0.00000 0.00000 0.00000 0.00000 89 17 H 1S 0.07286 0.00000 0.00000 0.00000 0.00000 90 2S 0.07676 0.00000 0.00000 0.00000 0.00000 91 18 H 1S 0.02282 0.00000 0.00000 0.00000 0.00000 92 2S 0.02335 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.13102 77 11 H 1S 0.00020 0.18878 78 2S 0.00286 0.09498 0.12918 79 12 H 1S 0.00030 0.00000 0.00014 0.18810 80 2S 0.00334 0.00014 0.00237 0.09442 0.12897 81 13 H 1S 0.00000 0.00000 0.00029 0.00000 0.00018 82 2S 0.00001 0.00031 0.00353 0.00018 0.00283 83 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00031 84 2S 0.00000 0.00000 0.00001 0.00030 0.00355 85 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00000 0.00000 0.00000 0.00000 0.00001 87 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2S 0.00000 0.00000 0.00000 0.00000 0.00000 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 13 H 1S 0.18833 82 2S 0.09450 0.12950 83 14 H 1S 0.00000 0.00014 0.18832 84 2S 0.00014 0.00238 0.09451 0.12953 85 15 H 1S 0.00000 0.00030 0.00000 0.00018 0.18809 86 2S 0.00031 0.00354 0.00018 0.00283 0.09441 87 16 H 1S 0.00000 0.00000 0.00000 0.00031 0.00000 88 2S 0.00000 0.00001 0.00029 0.00354 0.00014 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00001 0.00030 91 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.12895 87 16 H 1S 0.00014 0.18877 88 2S 0.00237 0.09500 0.12924 89 17 H 1S 0.00026 0.00000 0.00017 0.18734 90 2S 0.00333 0.00020 0.00286 0.09499 0.13104 91 18 H 1S 0.00000 0.00000 -0.00069 -0.00017 -0.00546 92 2S 0.00002 -0.00064 -0.00309 -0.00516 -0.01772 91 92 91 18 H 1S 0.18817 92 2S 0.09529 0.12914 Gross orbital populations: 1 1 1 C 1S 1.98521 2 2S 0.40334 3 2PX 0.62377 4 2PY 0.59063 5 2PZ 0.44020 6 3S 0.96273 7 3PX 0.33818 8 3PY 0.45028 9 3PZ 0.57832 10 2 C 1S 1.98600 11 2S 0.40696 12 2PX 0.64059 13 2PY 0.59833 14 2PZ 0.43926 15 3S 0.90864 16 3PX 0.22984 17 3PY 0.43119 18 3PZ 0.54679 19 3 C 1S 1.98616 20 2S 0.40640 21 2PX 0.64041 22 2PY 0.59550 23 2PZ 0.44507 24 3S 0.91419 25 3PX 0.21014 26 3PY 0.43297 27 3PZ 0.55238 28 4 C 1S 1.98617 29 2S 0.40643 30 2PX 0.63982 31 2PY 0.59547 32 2PZ 0.44388 33 3S 0.91066 34 3PX 0.21264 35 3PY 0.43102 36 3PZ 0.55403 37 5 C 1S 1.98617 38 2S 0.40645 39 2PX 0.63987 40 2PY 0.59543 41 2PZ 0.44387 42 3S 0.91054 43 3PX 0.21255 44 3PY 0.43108 45 3PZ 0.55402 46 6 C 1S 1.98616 47 2S 0.40639 48 2PX 0.64041 49 2PY 0.59550 50 2PZ 0.44510 51 3S 0.91432 52 3PX 0.21016 53 3PY 0.43297 54 3PZ 0.55239 55 7 C 1S 1.98600 56 2S 0.40695 57 2PX 0.64058 58 2PY 0.59822 59 2PZ 0.43923 60 3S 0.90863 61 3PX 0.22986 62 3PY 0.43122 63 3PZ 0.54683 64 8 C 1S 1.98521 65 2S 0.40332 66 2PX 0.62375 67 2PY 0.59056 68 2PZ 0.44020 69 3S 0.96280 70 3PX 0.33804 71 3PY 0.45047 72 3PZ 0.57840 73 9 H 1S 0.47671 74 2S 0.33679 75 10 H 1S 0.47567 76 2S 0.34047 77 11 H 1S 0.47793 78 2S 0.33565 79 12 H 1S 0.47701 80 2S 0.33937 81 13 H 1S 0.47736 82 2S 0.33939 83 14 H 1S 0.47734 84 2S 0.33942 85 15 H 1S 0.47699 86 2S 0.33939 87 16 H 1S 0.47791 88 2S 0.33570 89 17 H 1S 0.47567 90 2S 0.34049 91 18 H 1S 0.47670 92 2S 0.33679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203956 0.529139 -0.084135 0.003126 -0.000123 0.000001 2 C 0.529139 5.114404 0.368592 -0.076001 0.003560 -0.000125 3 C -0.084135 0.368592 5.186642 0.490070 -0.076196 0.002985 4 C 0.003126 -0.076001 0.490070 5.170111 0.369672 -0.076158 5 C -0.000123 0.003560 -0.076196 0.369672 5.170034 0.490040 6 C 0.000001 -0.000125 0.002985 -0.076158 0.490040 5.186728 7 C 0.000000 0.000000 -0.000126 0.003560 -0.076061 0.368627 8 C 0.000000 0.000000 0.000001 -0.000122 0.003124 -0.084033 9 H 0.378090 -0.043151 0.003671 -0.000119 0.000001 0.000000 10 H 0.385175 -0.052397 -0.003784 0.000183 -0.000001 0.000000 11 H -0.041814 0.389415 -0.047092 -0.000531 0.000084 0.000000 12 H -0.000944 -0.043275 0.391500 -0.048057 -0.002893 0.000209 13 H 0.000194 -0.002636 -0.048563 0.391937 -0.044717 -0.000543 14 H 0.000000 0.000088 -0.000543 -0.044739 0.391941 -0.048598 15 H 0.000000 -0.000002 0.000208 -0.002890 -0.048033 0.391486 16 H 0.000000 0.000000 0.000000 0.000084 -0.000529 -0.047115 17 H 0.000000 0.000000 0.000000 -0.000001 0.000183 -0.003779 18 H 0.000000 0.000000 0.000000 0.000001 -0.000119 0.003666 7 8 9 10 11 12 1 C 0.000000 0.000000 0.378090 0.385175 -0.041814 -0.000944 2 C 0.000000 0.000000 -0.043151 -0.052397 0.389415 -0.043275 3 C -0.000126 0.000001 0.003671 -0.003784 -0.047092 0.391500 4 C 0.003560 -0.000122 -0.000119 0.000183 -0.000531 -0.048057 5 C -0.076061 0.003124 0.000001 -0.000001 0.000084 -0.002893 6 C 0.368627 -0.084033 0.000000 0.000000 0.000000 0.000209 7 C 5.114313 0.529124 0.000000 0.000000 0.000000 -0.000002 8 C 0.529124 5.203982 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.507911 -0.028501 -0.004424 0.000022 10 H 0.000000 0.000000 -0.028501 0.508323 0.003222 0.003905 11 H 0.000000 0.000000 -0.004424 0.003222 0.507926 0.002650 12 H -0.000002 0.000000 0.000022 0.003905 0.002650 0.505906 13 H 0.000088 0.000000 -0.000002 0.000008 0.004134 0.003190 14 H -0.002639 0.000195 0.000000 0.000001 0.000005 0.004167 15 H -0.043231 -0.000944 0.000000 0.000000 0.000000 0.000009 16 H 0.389399 -0.041837 0.000000 0.000000 0.000000 0.000000 17 H -0.052398 0.385152 0.000000 0.000000 0.000000 0.000000 18 H -0.043127 0.378094 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.002636 0.000088 -0.000002 0.000000 0.000000 0.000000 3 C -0.048563 -0.000543 0.000208 0.000000 0.000000 0.000000 4 C 0.391937 -0.044739 -0.002890 0.000084 -0.000001 0.000001 5 C -0.044717 0.391941 -0.048033 -0.000529 0.000183 -0.000119 6 C -0.000543 -0.048598 0.391486 -0.047115 -0.003779 0.003666 7 C 0.000088 -0.002639 -0.043231 0.389399 -0.052398 -0.043127 8 C 0.000000 0.000195 -0.000944 -0.041837 0.385152 0.378094 9 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000008 0.000001 0.000000 0.000000 0.000000 0.000000 11 H 0.004134 0.000005 0.000000 0.000000 0.000000 0.000000 12 H 0.003190 0.004167 0.000009 0.000000 0.000000 0.000000 13 H 0.506830 0.002666 0.004156 0.000005 0.000001 0.000000 14 H 0.002666 0.506875 0.003190 0.004144 0.000008 -0.000002 15 H 0.004156 0.003190 0.505867 0.002649 0.003897 0.000022 16 H 0.000005 0.004144 0.002649 0.508008 0.003223 -0.004422 17 H 0.000001 0.000008 0.003897 0.003223 0.508365 -0.028499 18 H 0.000000 -0.000002 0.000022 -0.004422 -0.028499 0.507882 Mulliken charges: 1 1 C -0.372667 2 C -0.187612 3 C -0.183230 4 C -0.180126 5 C -0.179966 6 C -0.183391 7 C -0.187528 8 C -0.372735 9 H 0.186500 10 H 0.183866 11 H 0.186423 12 H 0.183613 13 H 0.183252 14 H 0.183244 15 H 0.183616 16 H 0.186390 17 H 0.183847 18 H 0.186504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002300 2 C -0.001190 3 C 0.000383 4 C 0.003127 5 C 0.003277 6 C 0.000224 7 C -0.001138 8 C -0.002384 Electronic spatial extent (au): = 1943.9296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0001 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5784 YY= -43.1093 ZZ= -55.1661 XY= -0.0087 XZ= 0.0009 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0396 YY= 4.5087 ZZ= -7.5482 XY= -0.0087 XZ= 0.0009 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0225 YYY= 0.0026 ZZZ= -0.0002 XYY= -0.0022 XXY= -0.0025 XXZ= 0.0062 XZZ= -0.0036 YZZ= 0.0003 YYZ= -0.0001 XYZ= 0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2296.8698 YYYY= -123.6686 ZZZZ= -57.0093 XXXY= -11.8678 XXXZ= 0.0177 YYYX= 2.4893 YYYZ= 0.0002 ZZZX= 0.0011 ZZZY= 0.0001 XXYY= -398.5042 XXZZ= -485.6761 YYZZ= -34.6003 XXYZ= 0.0015 YYXZ= 0.0020 ZZXY= 0.2305 N-N= 2.992768866146D+02 E-N=-1.313224638684D+03 KE= 3.064135009068D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.130199 15.799553 2 O -10.129560 15.800071 3 O -10.129429 15.801062 4 O -10.129158 15.804336 5 O -10.128007 15.808899 6 O -10.127725 15.810901 7 O -10.118678 15.801316 8 O -10.118668 15.801267 9 O -0.831832 1.520200 10 O -0.806080 1.537666 11 O -0.765983 1.560596 12 O -0.718721 1.613940 13 O -0.630953 1.523717 14 O -0.571710 1.310430 15 O -0.567003 1.209144 16 O -0.550523 1.158451 17 O -0.492534 1.064328 18 O -0.479766 1.287050 19 O -0.452644 1.130253 20 O -0.426884 1.371452 21 O -0.402900 1.203108 22 O -0.389128 1.462110 23 O -0.375673 1.192971 24 O -0.358267 1.149957 25 O -0.353295 0.963039 26 O -0.347098 1.255255 27 O -0.319187 1.003936 28 O -0.265387 1.074757 29 O -0.199450 1.186985 30 V -0.053041 1.289122 31 V 0.022563 1.404852 32 V 0.085527 1.473747 33 V 0.107797 0.928447 34 V 0.116877 1.436799 35 V 0.139439 0.994891 36 V 0.145926 1.070518 37 V 0.146738 1.091517 38 V 0.173230 1.214423 39 V 0.174722 1.196928 40 V 0.188166 1.200411 41 V 0.209096 1.297250 42 V 0.222036 1.495807 43 V 0.226213 1.255466 44 V 0.319296 2.265736 45 V 0.371750 1.443658 46 V 0.392490 1.320712 47 V 0.412424 1.826684 48 V 0.415975 1.649296 49 V 0.431062 2.142192 50 V 0.439270 1.948116 51 V 0.624928 2.006094 52 V 0.642553 2.504250 53 V 0.699083 2.357937 54 V 0.700633 2.482756 55 V 0.717741 2.508233 56 V 0.735551 2.247991 57 V 0.746248 2.547882 58 V 0.755515 2.336811 59 V 0.769551 2.604427 60 V 0.801903 2.585515 61 V 0.809696 3.219316 62 V 0.816738 2.999284 63 V 0.827954 2.636349 64 V 0.829784 2.732400 65 V 0.852333 2.362934 66 V 0.868910 2.468421 67 V 0.883253 2.649225 68 V 0.888373 2.639566 69 V 1.001962 3.178787 70 V 1.010087 3.162967 71 V 1.026747 3.107653 72 V 1.035823 3.089619 73 V 1.068794 3.030146 74 V 1.074488 3.050164 75 V 1.078429 2.956742 76 V 1.079071 2.971511 77 V 1.172424 3.257106 78 V 1.233662 2.980525 79 V 1.318051 2.543281 80 V 1.324982 2.714780 81 V 1.355092 2.826816 82 V 1.362512 2.516826 83 V 1.408964 3.082212 84 V 1.424042 2.697650 85 V 1.512224 3.073113 86 V 1.528047 2.908073 87 V 1.572113 3.111842 88 V 1.580515 2.936903 89 V 1.691429 3.290410 90 V 1.792213 3.247308 91 V 1.957771 3.328993 92 V 2.048303 3.385950 Total kinetic energy from orbitals= 3.064135009068D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008589334 0.001928590 -0.000031761 2 6 -0.002622552 -0.003986244 0.000027769 3 6 -0.007710387 0.001439448 -0.000031467 4 6 0.012840432 -0.002699308 0.000038947 5 6 -0.012886999 0.002620994 -0.000033796 6 6 0.007803698 -0.001399342 0.000018193 7 6 0.002835701 0.004039767 -0.000006175 8 6 0.008360615 -0.002000192 0.000016425 9 1 -0.000503721 -0.002621184 0.000018117 10 1 0.000134232 0.000017762 0.000003422 11 1 0.002335481 0.000141626 0.000002787 12 1 0.000212573 0.000145803 0.000003388 13 1 -0.000326331 0.000035518 -0.000001325 14 1 0.000315047 0.000007499 0.000000011 15 1 -0.000206893 -0.000161099 -0.000002841 16 1 -0.002362316 -0.000106754 -0.000008527 17 1 -0.000118562 -0.000015603 -0.000003176 18 1 0.000489315 0.002612719 -0.000009990 ------------------------------------------------------------------- Cartesian Forces: Max 0.012886999 RMS 0.003584041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015240175 RMS 0.003965212 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01470 0.01503 0.01503 0.02185 0.02186 Eigenvalues --- 0.02202 0.02202 0.02213 0.02215 0.02863 Eigenvalues --- 0.02863 0.02909 0.02909 0.02911 0.02911 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.35018 0.35020 0.35027 0.35034 Eigenvalues --- 0.35034 0.35042 0.35336 0.35337 0.35343 Eigenvalues --- 0.35344 0.38671 0.39003 0.39009 0.56869 Eigenvalues --- 0.56882 0.57651 0.57693 RFO step: Lambda=-3.19187179D-03 EMin= 1.47004274D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04102138 RMS(Int)= 0.00011654 Iteration 2 RMS(Cart)= 0.00017225 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52814 0.00759 0.00000 0.01309 0.01309 2.54122 R2 2.05131 -0.00056 0.00000 -0.00156 -0.00156 2.04975 R3 2.05120 -0.00001 0.00000 -0.00001 -0.00001 2.05119 R4 2.72923 0.00709 0.00000 0.01803 0.01803 2.74726 R5 2.05619 -0.00017 0.00000 -0.00048 -0.00048 2.05571 R6 2.53508 0.01517 0.00000 0.02653 0.02653 2.56160 R7 2.05643 -0.00012 0.00000 -0.00034 -0.00034 2.05609 R8 2.73400 0.00201 0.00000 0.00516 0.00516 2.73916 R9 2.05606 0.00007 0.00000 0.00021 0.00021 2.05627 R10 2.53496 0.01524 0.00000 0.02664 0.02664 2.56161 R11 2.05620 0.00003 0.00000 0.00008 0.00008 2.05629 R12 2.72931 0.00704 0.00000 0.01791 0.01791 2.74722 R13 2.05646 -0.00013 0.00000 -0.00038 -0.00038 2.05607 R14 2.52849 0.00737 0.00000 0.01271 0.01271 2.54120 R15 2.05631 -0.00021 0.00000 -0.00058 -0.00058 2.05573 R16 2.05121 0.00000 0.00000 -0.00001 -0.00001 2.05120 R17 2.05132 -0.00057 0.00000 -0.00160 -0.00160 2.04973 A1 2.10253 0.00367 0.00000 0.02247 0.02247 2.12500 A2 2.13357 -0.00197 0.00000 -0.01209 -0.01209 2.12148 A3 2.04708 -0.00169 0.00000 -0.01038 -0.01038 2.03670 A4 2.14625 0.00593 0.00000 0.02658 0.02658 2.17283 A5 2.07803 -0.00057 0.00000 0.00141 0.00141 2.07943 A6 2.05891 -0.00536 0.00000 -0.02799 -0.02799 2.03092 A7 2.14383 0.00620 0.00000 0.02780 0.02780 2.17163 A8 2.04361 -0.00287 0.00000 -0.01246 -0.01246 2.03115 A9 2.09575 -0.00334 0.00000 -0.01534 -0.01534 2.08041 A10 2.14389 0.00638 0.00000 0.02860 0.02860 2.17249 A11 2.09490 -0.00352 0.00000 -0.01632 -0.01632 2.07858 A12 2.04440 -0.00286 0.00000 -0.01228 -0.01228 2.03212 A13 2.14432 0.00632 0.00000 0.02832 0.02832 2.17264 A14 2.04421 -0.00284 0.00000 -0.01218 -0.01218 2.03203 A15 2.09465 -0.00348 0.00000 -0.01614 -0.01614 2.07851 A16 2.14339 0.00627 0.00000 0.02811 0.02811 2.17149 A17 2.09596 -0.00337 0.00000 -0.01547 -0.01547 2.08049 A18 2.04383 -0.00291 0.00000 -0.01263 -0.01263 2.03120 A19 2.14670 0.00585 0.00000 0.02621 0.02621 2.17291 A20 2.05885 -0.00535 0.00000 -0.02794 -0.02794 2.03090 A21 2.07764 -0.00050 0.00000 0.00173 0.00173 2.07938 A22 2.13336 -0.00194 0.00000 -0.01190 -0.01190 2.12146 A23 2.10265 0.00364 0.00000 0.02229 0.02229 2.12494 A24 2.04717 -0.00170 0.00000 -0.01039 -0.01039 2.03678 D1 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14157 D2 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D3 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00000 D4 3.14153 0.00000 0.00000 0.00008 0.00008 -3.14157 D5 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D6 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00009 D7 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D8 -3.14139 0.00000 0.00000 -0.00013 -0.00013 -3.14152 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D10 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D11 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D12 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D13 -3.14124 0.00000 0.00000 -0.00023 -0.00023 -3.14147 D14 0.00033 0.00000 0.00000 -0.00020 -0.00020 0.00013 D15 0.00023 0.00000 0.00000 -0.00012 -0.00012 0.00012 D16 -3.14139 0.00000 0.00000 -0.00009 -0.00009 -3.14147 D17 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D18 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D19 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D20 -3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14157 D21 -3.14135 0.00000 0.00000 -0.00019 -0.00019 -3.14155 D22 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D23 0.00016 0.00000 0.00000 -0.00011 -0.00011 0.00005 D24 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14153 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14145 0.00000 0.00000 -0.00016 -0.00016 3.14158 D28 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00001 Item Value Threshold Converged? Maximum Force 0.015240 0.000450 NO RMS Force 0.003965 0.000300 NO Maximum Displacement 0.118132 0.001800 NO RMS Displacement 0.040895 0.001200 NO Predicted change in Energy=-1.614591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858289 2.350082 -0.000045 2 6 0 -1.768592 3.138069 -0.003337 3 6 0 -0.399333 2.649598 0.000966 4 6 0 0.698144 3.445228 -0.002273 5 6 0 2.063788 2.959369 0.002035 6 6 0 3.161390 3.754830 -0.001064 7 6 0 4.530487 3.265968 0.003286 8 6 0 5.620460 4.053554 0.000273 9 1 0 -3.861313 2.762963 -0.003492 10 1 0 -2.776529 1.267741 0.006225 11 1 0 -1.896058 4.218393 -0.009630 12 1 0 -0.271592 1.569106 0.007189 13 1 0 0.568414 4.525581 -0.008518 14 1 0 2.193419 1.878995 0.008163 15 1 0 3.033913 4.835346 -0.007214 16 1 0 4.657623 2.185595 0.009376 17 1 0 5.539073 5.135930 -0.005788 18 1 0 6.623294 3.640251 0.003749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344758 0.000000 3 C 2.477131 1.453786 0.000000 4 C 3.721233 2.485787 1.355542 0.000000 5 C 4.959645 3.836548 2.482524 1.449504 0.000000 6 C 6.181412 4.968413 3.728309 2.482626 1.355544 7 C 7.445326 6.300381 4.968203 3.836537 2.485681 8 C 8.648179 7.445550 6.181342 4.959763 3.721177 9 H 1.084684 2.126073 3.463838 4.610221 5.928358 10 H 1.085443 2.124654 2.749658 4.100595 5.127405 11 H 2.101563 1.087835 2.168274 2.706976 4.155196 12 H 2.702032 2.168586 1.088035 2.111946 2.717877 13 H 4.058961 2.717869 2.110908 1.088131 2.165473 14 H 5.073633 4.157275 2.704856 2.165420 1.088140 15 H 6.394891 5.093605 4.069980 2.718136 2.111994 16 H 7.517718 6.496430 5.078206 4.155031 2.706799 17 H 8.847411 7.575845 6.437900 5.127677 4.100620 18 H 9.568959 8.406902 7.092157 5.928362 4.610065 6 7 8 9 10 6 C 0.000000 7 C 1.453764 0.000000 8 C 2.477148 1.344746 0.000000 9 H 7.092402 8.406864 9.569203 0.000000 10 H 6.437744 7.575315 8.847045 1.847306 0.000000 11 H 5.078656 6.496750 7.518331 2.445514 3.079257 12 H 4.069745 5.093066 6.394435 3.783055 2.523000 13 H 2.705113 4.157497 5.074057 4.767528 4.669302 14 H 2.110879 2.717647 4.058740 6.118931 5.007396 15 H 1.088027 2.168592 2.702125 7.199925 6.818300 16 H 2.168253 1.087845 2.101525 8.538488 7.490599 17 H 2.749697 2.124638 1.085449 9.695268 9.171274 18 H 3.463803 2.126013 1.084670 10.521249 9.694611 11 12 13 14 15 11 H 0.000000 12 H 3.107715 0.000000 13 H 2.483543 3.073532 0.000000 14 H 4.711361 2.484414 3.105694 0.000000 15 H 4.968425 4.647031 2.484882 3.073545 0.000000 16 H 6.861731 4.967618 4.711420 2.483204 3.107715 17 H 7.491532 6.818081 5.007992 4.669177 2.523129 18 H 8.538957 7.199244 6.119276 4.767162 3.783125 16 17 18 16 H 0.000000 17 H 3.079231 0.000000 18 H 2.445387 1.847346 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 -4.319429 -0.200184 0.000131 2 6 0 -3.122971 0.413706 -0.000018 3 6 0 -1.843474 -0.276497 -0.000040 4 6 0 -0.638168 0.343770 -0.000103 5 6 0 0.638150 -0.343305 -0.000101 6 6 0 1.843555 0.276776 -0.000025 7 6 0 3.122832 -0.413790 -0.000003 8 6 0 4.319502 0.199661 0.000125 9 1 0 -5.248361 0.359838 0.000161 10 1 0 -4.402515 -1.282443 0.000250 11 1 0 -3.085369 1.500892 -0.000117 12 1 0 -1.880830 -1.363891 -0.000012 13 1 0 -0.602800 1.431326 -0.000151 14 1 0 0.602681 -1.430867 -0.000170 15 1 0 1.881174 1.364152 0.000020 16 1 0 3.084896 -1.500973 -0.000107 17 1 0 4.402962 1.281896 0.000215 18 1 0 5.248183 -0.360751 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6429437 0.5647768 0.5489921 Standard basis: 3-21G (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 150 primitive gaussians, 92 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.6989070537 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 5.51D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "octatetraene3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000141 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10113405. 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(RB3LYP) = -309.103952320 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002042679 0.001662920 -0.000006589 2 6 -0.000375422 -0.001214724 0.000007123 3 6 -0.000177432 0.000865454 -0.000007510 4 6 0.002073368 -0.001226446 0.000008852 5 6 -0.002073266 0.001225189 -0.000010536 6 6 0.000162388 -0.000874032 0.000004001 7 6 0.000384406 0.001197972 -0.000007110 8 6 -0.002048059 -0.001648917 0.000004979 9 1 0.000528994 -0.000143173 0.000000861 10 1 0.000112823 -0.000500157 0.000002372 11 1 0.000355298 0.000692215 -0.000003264 12 1 0.000472085 -0.000736648 0.000006025 13 1 -0.000548461 0.000772410 -0.000003476 14 1 0.000549445 -0.000768577 0.000006799 15 1 -0.000475254 0.000739851 -0.000003609 16 1 -0.000359621 -0.000687573 0.000004279 17 1 -0.000106302 0.000496206 -0.000002354 18 1 -0.000517668 0.000148029 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073368 RMS 0.000815038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004174147 RMS 0.001075138 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.61D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2437D-01 Trust test= 7.89D-01 RLast= 1.08D-01 DXMaxT set to 3.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01470 0.01503 0.01503 0.02183 0.02184 Eigenvalues --- 0.02201 0.02201 0.02224 0.02225 0.02863 Eigenvalues --- 0.02863 0.02909 0.02909 0.02911 0.02911 Eigenvalues --- 0.15307 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16091 Eigenvalues --- 0.21965 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23706 0.35019 0.35023 0.35029 0.35033 Eigenvalues --- 0.35040 0.35060 0.35307 0.35337 0.35343 Eigenvalues --- 0.35348 0.38435 0.39006 0.41252 0.56876 Eigenvalues --- 0.57034 0.57673 0.63534 RFO step: Lambda=-7.20332183D-05 EMin= 1.47004228D-02 Quartic linear search produced a step of -0.16286. Iteration 1 RMS(Cart)= 0.00950297 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54122 -0.00277 -0.00213 -0.00161 -0.00375 2.53748 R2 2.04975 -0.00055 0.00025 -0.00158 -0.00132 2.04843 R3 2.05119 0.00051 0.00000 0.00121 0.00121 2.05240 R4 2.74726 -0.00235 -0.00294 -0.00174 -0.00468 2.74258 R5 2.05571 0.00064 0.00008 0.00145 0.00153 2.05724 R6 2.56160 -0.00276 -0.00432 0.00081 -0.00351 2.55810 R7 2.05609 0.00079 0.00005 0.00182 0.00188 2.05797 R8 2.73916 -0.00417 -0.00084 -0.00809 -0.00893 2.73023 R9 2.05627 0.00083 -0.00003 0.00202 0.00199 2.05826 R10 2.56161 -0.00276 -0.00434 0.00083 -0.00351 2.55810 R11 2.05629 0.00083 -0.00001 0.00199 0.00198 2.05827 R12 2.74722 -0.00233 -0.00292 -0.00173 -0.00465 2.74257 R13 2.05607 0.00079 0.00006 0.00182 0.00188 2.05796 R14 2.54120 -0.00275 -0.00207 -0.00166 -0.00373 2.53747 R15 2.05573 0.00064 0.00010 0.00142 0.00151 2.05724 R16 2.05120 0.00051 0.00000 0.00120 0.00120 2.05240 R17 2.04973 -0.00054 0.00026 -0.00156 -0.00130 2.04843 A1 2.12500 -0.00004 -0.00366 0.00382 0.00016 2.12517 A2 2.12148 -0.00006 0.00197 -0.00247 -0.00050 2.12098 A3 2.03670 0.00010 0.00169 -0.00135 0.00034 2.03704 A4 2.17283 -0.00100 -0.00433 0.00102 -0.00331 2.16952 A5 2.07943 0.00094 -0.00023 0.00445 0.00422 2.08366 A6 2.03092 0.00005 0.00456 -0.00547 -0.00091 2.03001 A7 2.17163 -0.00151 -0.00453 -0.00073 -0.00526 2.16637 A8 2.03115 0.00115 0.00203 0.00268 0.00471 2.03586 A9 2.08041 0.00036 0.00250 -0.00195 0.00054 2.08095 A10 2.17249 -0.00118 -0.00466 0.00066 -0.00399 2.16849 A11 2.07858 0.00013 0.00266 -0.00313 -0.00047 2.07810 A12 2.03212 0.00106 0.00200 0.00247 0.00447 2.03659 A13 2.17264 -0.00121 -0.00461 0.00053 -0.00408 2.16856 A14 2.03203 0.00107 0.00198 0.00253 0.00452 2.03655 A15 2.07851 0.00014 0.00263 -0.00307 -0.00044 2.07807 A16 2.17149 -0.00149 -0.00458 -0.00059 -0.00517 2.16632 A17 2.08049 0.00035 0.00252 -0.00203 0.00049 2.08098 A18 2.03120 0.00114 0.00206 0.00263 0.00469 2.03588 A19 2.17291 -0.00100 -0.00427 0.00092 -0.00335 2.16956 A20 2.03090 0.00005 0.00455 -0.00546 -0.00091 2.02999 A21 2.07938 0.00095 -0.00028 0.00454 0.00426 2.08364 A22 2.12146 -0.00006 0.00194 -0.00243 -0.00049 2.12098 A23 2.12494 -0.00003 -0.00363 0.00383 0.00020 2.12514 A24 2.03678 0.00009 0.00169 -0.00141 0.00029 2.03707 D1 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D2 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D3 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D4 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D5 -3.14151 0.00000 0.00001 -0.00004 -0.00004 -3.14155 D6 0.00009 0.00000 0.00002 -0.00007 -0.00004 0.00004 D7 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D8 -3.14152 0.00000 0.00002 -0.00005 -0.00003 -3.14155 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D10 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D11 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00002 D12 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D13 -3.14147 0.00000 0.00004 -0.00009 -0.00006 -3.14152 D14 0.00013 0.00000 0.00003 -0.00010 -0.00006 0.00006 D15 0.00012 0.00000 0.00002 -0.00007 -0.00006 0.00006 D16 -3.14147 0.00000 0.00001 -0.00008 -0.00006 -3.14154 D17 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D18 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D19 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D20 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D21 -3.14155 0.00000 0.00003 -0.00004 -0.00001 -3.14156 D22 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00003 D23 0.00005 0.00000 0.00002 -0.00003 -0.00002 0.00003 D24 -3.14153 0.00000 -0.00001 -0.00003 -0.00004 -3.14157 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D27 3.14158 0.00000 0.00003 0.00000 0.00002 -3.14159 D28 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004174 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.026224 0.001800 NO RMS Displacement 0.009507 0.001200 NO Predicted change in Energy=-8.426995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846638 2.352903 -0.000091 2 6 0 -1.758816 3.140101 -0.003317 3 6 0 -0.393344 2.648403 0.001001 4 6 0 0.700812 3.445447 -0.002226 5 6 0 2.061173 2.958846 0.002077 6 6 0 3.155386 3.755815 -0.001072 7 6 0 4.520794 3.263955 0.003282 8 6 0 5.608736 4.050981 0.000221 9 1 0 -3.849223 2.765010 -0.003550 10 1 0 -2.763914 1.269994 0.006118 11 1 0 -1.882180 4.221715 -0.009569 12 1 0 -0.263604 1.567148 0.007218 13 1 0 0.567973 4.526483 -0.008454 14 1 0 2.193966 1.877802 0.008250 15 1 0 3.025753 4.837079 -0.007248 16 1 0 4.644008 2.182321 0.009428 17 1 0 5.526180 5.133904 -0.005878 18 1 0 6.611242 3.638691 0.003708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342776 0.000000 3 C 2.471026 1.451310 0.000000 4 C 3.711880 2.478509 1.353686 0.000000 5 C 4.945076 3.824291 2.474072 1.444777 0.000000 6 C 6.163802 4.952625 3.717506 2.474119 1.353688 7 C 7.423549 6.280835 4.952541 3.824295 2.478473 8 C 8.624199 7.423647 6.163780 4.945139 3.711868 9 H 1.083984 2.123793 3.457849 4.600632 5.913576 10 H 1.086082 2.123114 2.742196 4.091086 5.112113 11 H 2.103028 1.088644 2.166115 2.697127 4.140653 12 H 2.699913 2.170243 1.089029 2.111444 2.709509 13 H 4.047726 2.708510 2.109835 1.089185 2.165004 14 H 5.062952 4.149461 2.699640 2.164979 1.089188 15 H 6.376218 5.076599 4.059631 2.709616 2.111460 16 H 7.492594 6.474076 5.058875 4.140582 2.697051 17 H 8.822589 7.552908 6.420166 5.112248 4.091114 18 H 9.544882 8.384899 7.074243 5.913592 4.600579 6 7 8 9 10 6 C 0.000000 7 C 1.451305 0.000000 8 C 2.471042 1.342772 0.000000 9 H 7.074337 8.384878 9.544984 0.000000 10 H 6.420083 7.552672 8.822425 1.847448 0.000000 11 H 5.059072 6.474222 7.492868 2.447710 3.080643 12 H 4.059535 5.076380 6.376037 3.780431 2.517906 13 H 2.699757 4.149567 5.063148 4.755463 4.659013 14 H 2.109822 2.708426 4.047644 6.107980 4.994999 15 H 1.089024 2.170248 2.699964 7.180445 6.800332 16 H 2.166100 1.088647 2.103016 8.513206 7.463890 17 H 2.742228 2.123109 1.086082 9.670049 9.146343 18 H 3.457844 2.123771 1.083981 10.496891 9.669762 11 12 13 14 15 11 H 0.000000 12 H 3.109148 0.000000 13 H 2.469035 3.073992 0.000000 14 H 4.702044 2.477127 3.107997 0.000000 15 H 4.946361 4.638160 2.477329 3.073993 0.000000 16 H 6.837443 4.946018 4.702072 2.468894 3.109142 17 H 7.464308 6.800259 4.995276 4.658975 2.517983 18 H 8.513420 7.180168 6.108145 4.755321 3.780474 16 17 18 16 H 0.000000 17 H 3.080634 0.000000 18 H 2.447664 1.847461 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 -4.307481 -0.199243 0.000079 2 6 0 -3.113011 0.414181 -0.000005 3 6 0 -1.837730 -0.278609 -0.000025 4 6 0 -0.635507 0.343588 -0.000062 5 6 0 0.635494 -0.343389 -0.000061 6 6 0 1.837761 0.278725 -0.000021 7 6 0 3.112955 -0.414215 -0.000005 8 6 0 4.307518 0.199020 0.000075 9 1 0 -5.236110 0.359925 0.000090 10 1 0 -4.389674 -1.282210 0.000133 11 1 0 -3.071185 1.502021 -0.000063 12 1 0 -1.873198 -1.367060 -0.000008 13 1 0 -0.603135 1.432292 -0.000087 14 1 0 0.603075 -1.432094 -0.000091 15 1 0 1.873337 1.367168 0.000003 16 1 0 3.070978 -1.502052 -0.000053 17 1 0 4.389879 1.281974 0.000131 18 1 0 5.236042 -0.360317 0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5995478 0.5681242 0.5521202 Standard basis: 3-21G (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 150 primitive gaussians, 92 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2744751157 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 5.45D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "octatetraene3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10113405. 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(RB3LYP) = -309.104046733 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221732 0.000388095 -0.000002699 2 6 -0.000080524 -0.000321090 0.000001564 3 6 -0.000537466 0.000066209 -0.000001903 4 6 0.001030498 -0.000311349 0.000002825 5 6 -0.001028361 0.000311050 -0.000003513 6 6 0.000531702 -0.000068770 0.000000296 7 6 0.000081639 0.000315207 -0.000001285 8 6 -0.000223219 -0.000385280 0.000001756 9 1 -0.000012699 -0.000087610 0.000000604 10 1 0.000025274 -0.000063320 0.000000569 11 1 0.000133477 0.000075995 0.000000190 12 1 0.000135138 -0.000009250 0.000000862 13 1 -0.000191898 0.000039648 0.000000262 14 1 0.000192453 -0.000038675 0.000001153 15 1 -0.000136163 0.000011337 0.000000123 16 1 -0.000133840 -0.000075084 0.000000294 17 1 -0.000023403 0.000063091 -0.000000525 18 1 0.000015659 0.000089793 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030498 RMS 0.000261546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000763030 RMS 0.000145955 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.44D-05 DEPred=-8.43D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.4553D-01 6.2557D-02 Trust test= 1.12D+00 RLast= 2.09D-02 DXMaxT set to 3.24D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01470 0.01503 0.01503 0.02182 0.02182 Eigenvalues --- 0.02199 0.02199 0.02226 0.02227 0.02863 Eigenvalues --- 0.02863 0.02909 0.02909 0.02911 0.02911 Eigenvalues --- 0.14252 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.21805 0.21996 0.22000 0.22000 0.22000 Eigenvalues --- 0.23902 0.34987 0.35019 0.35029 0.35034 Eigenvalues --- 0.35039 0.35128 0.35283 0.35337 0.35343 Eigenvalues --- 0.35353 0.37069 0.39006 0.39594 0.56867 Eigenvalues --- 0.56876 0.57673 0.63121 RFO step: Lambda=-4.21280929D-06 EMin= 1.47004025D-02 Quartic linear search produced a step of 0.11568. Iteration 1 RMS(Cart)= 0.00153884 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 -0.00033 -0.00043 -0.00020 -0.00063 2.53685 R2 2.04843 -0.00002 -0.00015 0.00004 -0.00011 2.04832 R3 2.05240 0.00007 0.00014 0.00010 0.00024 2.05264 R4 2.74258 -0.00028 -0.00054 -0.00025 -0.00079 2.74179 R5 2.05724 0.00006 0.00018 0.00004 0.00022 2.05746 R6 2.55810 0.00007 -0.00041 0.00066 0.00025 2.55835 R7 2.05797 0.00003 0.00022 -0.00009 0.00012 2.05809 R8 2.73023 -0.00076 -0.00103 -0.00137 -0.00241 2.72783 R9 2.05826 0.00006 0.00023 0.00002 0.00025 2.05851 R10 2.55810 0.00007 -0.00041 0.00065 0.00025 2.55835 R11 2.05827 0.00006 0.00023 0.00001 0.00024 2.05851 R12 2.74257 -0.00027 -0.00054 -0.00024 -0.00078 2.74179 R13 2.05796 0.00003 0.00022 -0.00009 0.00013 2.05809 R14 2.53747 -0.00032 -0.00043 -0.00019 -0.00062 2.53685 R15 2.05724 0.00006 0.00018 0.00004 0.00022 2.05746 R16 2.05240 0.00007 0.00014 0.00010 0.00024 2.05264 R17 2.04843 -0.00002 -0.00015 0.00004 -0.00011 2.04832 A1 2.12517 0.00014 0.00002 0.00109 0.00111 2.12628 A2 2.12098 -0.00009 -0.00006 -0.00067 -0.00072 2.12025 A3 2.03704 -0.00005 0.00004 -0.00042 -0.00038 2.03665 A4 2.16952 0.00003 -0.00038 0.00062 0.00024 2.16976 A5 2.08366 0.00013 0.00049 0.00056 0.00105 2.08471 A6 2.03001 -0.00016 -0.00011 -0.00118 -0.00129 2.02872 A7 2.16637 -0.00017 -0.00061 -0.00022 -0.00083 2.16554 A8 2.03586 0.00022 0.00055 0.00090 0.00145 2.03731 A9 2.08095 -0.00005 0.00006 -0.00068 -0.00062 2.08033 A10 2.16849 0.00011 -0.00046 0.00116 0.00070 2.16919 A11 2.07810 -0.00025 -0.00005 -0.00172 -0.00178 2.07632 A12 2.03659 0.00013 0.00052 0.00056 0.00108 2.03767 A13 2.16856 0.00010 -0.00047 0.00111 0.00064 2.16920 A14 2.03655 0.00014 0.00052 0.00059 0.00111 2.03766 A15 2.07807 -0.00024 -0.00005 -0.00171 -0.00176 2.07632 A16 2.16632 -0.00017 -0.00060 -0.00019 -0.00079 2.16553 A17 2.08098 -0.00006 0.00006 -0.00070 -0.00064 2.08034 A18 2.03588 0.00022 0.00054 0.00089 0.00143 2.03732 A19 2.16956 0.00002 -0.00039 0.00060 0.00021 2.16976 A20 2.02999 -0.00015 -0.00011 -0.00117 -0.00128 2.02871 A21 2.08364 0.00013 0.00049 0.00058 0.00107 2.08471 A22 2.12098 -0.00009 -0.00006 -0.00066 -0.00072 2.12026 A23 2.12514 0.00014 0.00002 0.00111 0.00113 2.12627 A24 2.03707 -0.00005 0.00003 -0.00044 -0.00041 2.03666 D1 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -3.14155 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D6 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D7 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 D8 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14152 0.00000 -0.00001 -0.00004 -0.00005 -3.14157 D14 0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00002 D15 0.00006 0.00000 -0.00001 -0.00004 -0.00004 0.00002 D16 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D22 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D23 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D24 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.006187 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-3.155975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845944 2.353792 -0.000146 2 6 0 -1.757667 3.139790 -0.003307 3 6 0 -0.392926 2.647294 0.001026 4 6 0 0.701226 3.444572 -0.002173 5 6 0 2.060796 2.959541 0.002120 6 6 0 3.154959 3.756802 -0.001059 7 6 0 4.519690 3.264275 0.003290 8 6 0 5.607992 4.050239 0.000180 9 1 0 -3.848550 2.765690 -0.003606 10 1 0 -2.763425 1.270737 0.006027 11 1 0 -1.878906 4.221761 -0.009517 12 1 0 -0.262357 1.566073 0.007230 13 1 0 0.566296 4.525480 -0.008384 14 1 0 2.195716 1.878630 0.008315 15 1 0 3.024409 4.838025 -0.007255 16 1 0 4.640895 2.182300 0.009469 17 1 0 5.525511 5.133296 -0.005964 18 1 0 6.610583 3.638303 0.003653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342442 0.000000 3 C 2.470514 1.450892 0.000000 4 C 3.711094 2.477710 1.353821 0.000000 5 C 4.943990 3.822719 2.473510 1.443504 0.000000 6 C 6.162733 4.951223 3.717325 2.473519 1.353820 7 C 7.421694 6.278594 4.951208 3.822722 2.477705 8 C 8.622468 7.421715 6.162732 4.944005 3.711094 9 H 1.083924 2.124087 3.457655 4.600146 5.912528 10 H 1.086211 2.122497 2.741204 4.090163 5.111280 11 H 2.103463 1.088760 2.164993 2.694654 4.136979 12 H 2.701014 2.170863 1.089094 2.111240 2.709025 13 H 4.044710 2.705728 2.108975 1.089315 2.164673 14 H 5.064009 4.149686 2.700364 2.164667 1.089316 15 H 6.374363 5.074669 4.059255 2.709043 2.111241 16 H 7.488809 6.469818 5.055259 4.136963 2.694637 17 H 8.820824 7.551077 6.419358 5.111314 4.090174 18 H 9.543368 8.383088 7.073277 5.912535 4.600139 6 7 8 9 10 6 C 0.000000 7 C 1.450893 0.000000 8 C 2.470521 1.342442 0.000000 9 H 7.073292 8.383082 9.543389 0.000000 10 H 6.419334 7.551024 8.820787 1.847288 0.000000 11 H 5.055301 6.469851 7.488869 2.449423 3.080772 12 H 4.059238 5.074630 6.374333 3.781531 2.518446 13 H 2.700389 4.149711 5.064053 4.752657 4.656243 14 H 2.108973 2.705714 4.044697 6.109024 4.996261 15 H 1.089093 2.170867 2.701030 7.178590 6.798878 16 H 2.164988 1.088761 2.103463 8.509477 7.460222 17 H 2.741218 2.122499 1.086211 9.668433 9.144724 18 H 3.457658 2.124084 1.083925 10.495474 9.668371 11 12 13 14 15 11 H 0.000000 12 H 3.109050 0.000000 13 H 2.463993 3.073271 0.000000 14 H 4.700333 2.477865 3.108232 0.000000 15 H 4.941891 4.637748 2.477904 3.073270 0.000000 16 H 6.831367 4.941823 4.700338 2.463963 3.109049 17 H 7.460316 6.798872 4.996325 4.656242 2.518472 18 H 8.509526 7.178541 6.109062 4.752633 3.781547 16 17 18 16 H 0.000000 17 H 3.080773 0.000000 18 H 2.449418 1.847289 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 -4.306666 -0.198327 0.000025 2 6 0 -3.111909 0.413806 -0.000002 3 6 0 -1.837492 -0.279699 -0.000010 4 6 0 -0.635220 0.342692 -0.000018 5 6 0 0.635216 -0.342651 -0.000019 6 6 0 1.837497 0.279723 -0.000007 7 6 0 3.111899 -0.413812 0.000001 8 6 0 4.306676 0.198281 0.000024 9 1 0 -5.235331 0.360666 0.000034 10 1 0 -4.389117 -1.281404 0.000042 11 1 0 -3.067897 1.501676 -0.000017 12 1 0 -1.872169 -1.368241 -0.000007 13 1 0 -0.604902 1.431586 -0.000025 14 1 0 0.604887 -1.431545 -0.000028 15 1 0 1.872193 1.368263 -0.000002 16 1 0 3.067852 -1.501682 -0.000015 17 1 0 4.389165 1.281355 0.000036 18 1 0 5.235320 -0.360747 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6127826 0.5684014 0.5523924 Standard basis: 3-21G (6D, 7F) There are 92 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 150 primitive gaussians, 92 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.3365739066 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 5.44D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "octatetraene3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=10113405. 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(RB3LYP) = -309.104050282 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021832 0.000011147 -0.000000055 2 6 0.000042960 0.000013788 0.000000052 3 6 -0.000139596 -0.000077545 0.000000004 4 6 0.000226431 -0.000006184 -0.000000030 5 6 -0.000226518 0.000005253 -0.000000395 6 6 0.000139881 0.000077976 -0.000000416 7 6 -0.000043404 -0.000014024 -0.000000222 8 6 0.000021452 -0.000011945 -0.000000188 9 1 -0.000011618 -0.000005710 -0.000000098 10 1 -0.000008360 0.000000173 -0.000000058 11 1 0.000006376 -0.000001557 0.000000100 12 1 0.000014011 0.000022083 0.000000111 13 1 -0.000033862 0.000002577 0.000000215 14 1 0.000034033 -0.000002293 0.000000316 15 1 -0.000013866 -0.000021785 0.000000310 16 1 -0.000005965 0.000001705 0.000000186 17 1 0.000008315 0.000000157 0.000000133 18 1 0.000011561 0.000006184 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226518 RMS 0.000054999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123991 RMS 0.000030444 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.55D-06 DEPred=-3.16D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-03 DXNew= 5.4553D-01 1.7401D-02 Trust test= 1.12D+00 RLast= 5.80D-03 DXMaxT set to 3.24D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01470 0.01503 0.01503 0.02181 0.02181 Eigenvalues --- 0.02199 0.02199 0.02227 0.02228 0.02863 Eigenvalues --- 0.02863 0.02909 0.02909 0.02911 0.02911 Eigenvalues --- 0.12849 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16044 0.16053 Eigenvalues --- 0.21122 0.22000 0.22000 0.22000 0.22027 Eigenvalues --- 0.23538 0.34838 0.35019 0.35029 0.35036 Eigenvalues --- 0.35040 0.35217 0.35302 0.35337 0.35343 Eigenvalues --- 0.35548 0.36158 0.39006 0.39568 0.56484 Eigenvalues --- 0.56876 0.57673 0.64942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.19819910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14489 -0.14489 Iteration 1 RMS(Cart)= 0.00040233 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53685 0.00003 -0.00009 0.00012 0.00003 2.53687 R2 2.04832 0.00001 -0.00002 0.00002 0.00001 2.04833 R3 2.05264 0.00000 0.00004 -0.00001 0.00002 2.05267 R4 2.74179 -0.00001 -0.00011 0.00005 -0.00007 2.74172 R5 2.05746 0.00000 0.00003 -0.00002 0.00001 2.05747 R6 2.55835 0.00012 0.00004 0.00021 0.00025 2.55860 R7 2.05809 -0.00002 0.00002 -0.00006 -0.00004 2.05805 R8 2.72783 -0.00009 -0.00035 -0.00006 -0.00041 2.72742 R9 2.05851 0.00001 0.00004 0.00001 0.00005 2.05855 R10 2.55835 0.00012 0.00004 0.00021 0.00025 2.55860 R11 2.05851 0.00001 0.00004 0.00001 0.00005 2.05855 R12 2.74179 -0.00001 -0.00011 0.00005 -0.00007 2.74172 R13 2.05809 -0.00002 0.00002 -0.00006 -0.00004 2.05805 R14 2.53685 0.00003 -0.00009 0.00012 0.00003 2.53687 R15 2.05746 0.00000 0.00003 -0.00002 0.00001 2.05747 R16 2.05264 0.00000 0.00004 -0.00001 0.00002 2.05267 R17 2.04832 0.00001 -0.00002 0.00002 0.00000 2.04833 A1 2.12628 0.00001 0.00016 -0.00002 0.00014 2.12641 A2 2.12025 0.00000 -0.00010 0.00008 -0.00002 2.12023 A3 2.03665 -0.00001 -0.00006 -0.00006 -0.00011 2.03654 A4 2.16976 0.00003 0.00003 0.00013 0.00017 2.16992 A5 2.08471 -0.00001 0.00015 -0.00013 0.00002 2.08473 A6 2.02872 -0.00002 -0.00019 -0.00001 -0.00019 2.02853 A7 2.16554 -0.00004 -0.00012 -0.00013 -0.00025 2.16529 A8 2.03731 0.00004 0.00021 0.00009 0.00030 2.03761 A9 2.08033 0.00000 -0.00009 0.00004 -0.00005 2.08028 A10 2.16919 0.00005 0.00010 0.00016 0.00026 2.16945 A11 2.07632 -0.00006 -0.00026 -0.00018 -0.00044 2.07588 A12 2.03767 0.00001 0.00016 0.00002 0.00018 2.03785 A13 2.16920 0.00005 0.00009 0.00015 0.00025 2.16945 A14 2.03766 0.00001 0.00016 0.00003 0.00019 2.03785 A15 2.07632 -0.00006 -0.00025 -0.00018 -0.00044 2.07588 A16 2.16553 -0.00004 -0.00011 -0.00013 -0.00024 2.16529 A17 2.08034 0.00000 -0.00009 0.00004 -0.00005 2.08028 A18 2.03732 0.00004 0.00021 0.00009 0.00029 2.03761 A19 2.16976 0.00003 0.00003 0.00013 0.00016 2.16992 A20 2.02871 -0.00002 -0.00019 0.00000 -0.00019 2.02853 A21 2.08471 -0.00001 0.00015 -0.00013 0.00003 2.08473 A22 2.12026 0.00000 -0.00010 0.00008 -0.00003 2.12023 A23 2.12627 0.00001 0.00016 -0.00002 0.00014 2.12641 A24 2.03666 -0.00001 -0.00006 -0.00006 -0.00012 2.03654 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D8 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14157 0.00000 -0.00001 -0.00001 -0.00001 -3.14159 D14 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D15 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 -3.14159 D17 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D24 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.250220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3424 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4509 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3538 -DE/DX = 0.0001 ! ! R7 R(3,12) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4435 -DE/DX = -0.0001 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3538 -DE/DX = 0.0001 ! ! R11 R(5,14) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4509 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0891 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3424 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0888 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0862 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.8267 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4816 -DE/DX = 0.0 ! ! A3 A(9,1,10) 116.6917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3178 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4451 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.2371 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0764 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.7293 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.1943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.2854 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.9646 -DE/DX = -0.0001 ! ! A12 A(5,4,13) 116.75 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.2863 -DE/DX = 0.0 ! ! A14 A(4,5,14) 116.7494 -DE/DX = 0.0 ! ! A15 A(6,5,14) 118.9643 -DE/DX = -0.0001 ! ! A16 A(5,6,7) 124.0759 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.1945 -DE/DX = 0.0 ! ! A18 A(7,6,15) 116.7296 -DE/DX = 0.0 ! ! A19 A(6,7,8) 124.3184 -DE/DX = 0.0 ! ! A20 A(6,7,16) 116.2366 -DE/DX = 0.0 ! ! A21 A(8,7,16) 119.445 -DE/DX = 0.0 ! ! A22 A(7,8,17) 121.4818 -DE/DX = 0.0 ! ! A23 A(7,8,18) 121.8263 -DE/DX = 0.0 ! ! A24 A(17,8,18) 116.6919 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D2 D(9,1,2,11) -0.0001 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 180.0001 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -179.999 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 0.0009 -DE/DX = 0.0 ! ! D7 D(11,2,3,4) 0.0008 -DE/DX = 0.0 ! ! D8 D(11,2,3,12) -179.9993 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D10 D(2,3,4,13) -0.0003 -DE/DX = 0.0 ! ! D11 D(12,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D12 D(12,3,4,13) 179.9998 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -179.999 -DE/DX = 0.0 ! ! D14 D(3,4,5,14) 0.0009 -DE/DX = 0.0 ! ! D15 D(13,4,5,6) 0.001 -DE/DX = 0.0 ! ! D16 D(13,4,5,14) -179.9991 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 179.9996 -DE/DX = 0.0 ! ! D18 D(4,5,6,15) -0.0003 -DE/DX = 0.0 ! ! D19 D(14,5,6,7) -0.0003 -DE/DX = 0.0 ! ! D20 D(14,5,6,15) 179.9998 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -179.9994 -DE/DX = 0.0 ! ! D22 D(5,6,7,16) 0.0007 -DE/DX = 0.0 ! ! D23 D(15,6,7,8) 0.0005 -DE/DX = 0.0 ! ! D24 D(15,6,7,16) -179.9994 -DE/DX = 0.0 ! ! D25 D(6,7,8,17) -0.0002 -DE/DX = 0.0 ! ! D26 D(6,7,8,18) 180.0001 -DE/DX = 0.0 ! ! D27 D(16,7,8,17) -180.0002 -DE/DX = 0.0 ! ! D28 D(16,7,8,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845944 2.353792 -0.000146 2 6 0 -1.757667 3.139790 -0.003307 3 6 0 -0.392926 2.647294 0.001026 4 6 0 0.701226 3.444572 -0.002173 5 6 0 2.060796 2.959541 0.002120 6 6 0 3.154959 3.756802 -0.001059 7 6 0 4.519690 3.264275 0.003290 8 6 0 5.607992 4.050239 0.000180 9 1 0 -3.848550 2.765690 -0.003606 10 1 0 -2.763425 1.270737 0.006027 11 1 0 -1.878906 4.221761 -0.009517 12 1 0 -0.262357 1.566073 0.007230 13 1 0 0.566296 4.525480 -0.008384 14 1 0 2.195716 1.878630 0.008315 15 1 0 3.024409 4.838025 -0.007255 16 1 0 4.640895 2.182300 0.009469 17 1 0 5.525511 5.133296 -0.005964 18 1 0 6.610583 3.638303 0.003653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342442 0.000000 3 C 2.470514 1.450892 0.000000 4 C 3.711094 2.477710 1.353821 0.000000 5 C 4.943990 3.822719 2.473510 1.443504 0.000000 6 C 6.162733 4.951223 3.717325 2.473519 1.353820 7 C 7.421694 6.278594 4.951208 3.822722 2.477705 8 C 8.622468 7.421715 6.162732 4.944005 3.711094 9 H 1.083924 2.124087 3.457655 4.600146 5.912528 10 H 1.086211 2.122497 2.741204 4.090163 5.111280 11 H 2.103463 1.088760 2.164993 2.694654 4.136979 12 H 2.701014 2.170863 1.089094 2.111240 2.709025 13 H 4.044710 2.705728 2.108975 1.089315 2.164673 14 H 5.064009 4.149686 2.700364 2.164667 1.089316 15 H 6.374363 5.074669 4.059255 2.709043 2.111241 16 H 7.488809 6.469818 5.055259 4.136963 2.694637 17 H 8.820824 7.551077 6.419358 5.111314 4.090174 18 H 9.543368 8.383088 7.073277 5.912535 4.600139 6 7 8 9 10 6 C 0.000000 7 C 1.450893 0.000000 8 C 2.470521 1.342442 0.000000 9 H 7.073292 8.383082 9.543389 0.000000 10 H 6.419334 7.551024 8.820787 1.847288 0.000000 11 H 5.055301 6.469851 7.488869 2.449423 3.080772 12 H 4.059238 5.074630 6.374333 3.781531 2.518446 13 H 2.700389 4.149711 5.064053 4.752657 4.656243 14 H 2.108973 2.705714 4.044697 6.109024 4.996261 15 H 1.089093 2.170867 2.701030 7.178590 6.798878 16 H 2.164988 1.088761 2.103463 8.509477 7.460222 17 H 2.741218 2.122499 1.086211 9.668433 9.144724 18 H 3.457658 2.124084 1.083925 10.495474 9.668371 11 12 13 14 15 11 H 0.000000 12 H 3.109050 0.000000 13 H 2.463993 3.073271 0.000000 14 H 4.700333 2.477865 3.108232 0.000000 15 H 4.941891 4.637748 2.477904 3.073270 0.000000 16 H 6.831367 4.941823 4.700338 2.463963 3.109049 17 H 7.460316 6.798872 4.996325 4.656242 2.518472 18 H 8.509526 7.178541 6.109062 4.752633 3.781547 16 17 18 16 H 0.000000 17 H 3.080773 0.000000 18 H 2.449418 1.847289 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 -4.306666 -0.198327 0.000025 2 6 0 -3.111909 0.413806 -0.000002 3 6 0 -1.837492 -0.279699 -0.000010 4 6 0 -0.635220 0.342692 -0.000018 5 6 0 0.635216 -0.342651 -0.000019 6 6 0 1.837497 0.279723 -0.000007 7 6 0 3.111899 -0.413812 0.000001 8 6 0 4.306676 0.198281 0.000024 9 1 0 -5.235331 0.360666 0.000034 10 1 0 -4.389117 -1.281404 0.000042 11 1 0 -3.067897 1.501676 -0.000017 12 1 0 -1.872169 -1.368241 -0.000007 13 1 0 -0.604902 1.431586 -0.000025 14 1 0 0.604887 -1.431545 -0.000028 15 1 0 1.872193 1.368263 -0.000002 16 1 0 3.067852 -1.501682 -0.000015 17 1 0 4.389165 1.281355 0.000036 18 1 0 5.235320 -0.360747 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6127826 0.5684014 0.5523924 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.13334 -10.13265 -10.13227 -10.13204 -10.13119 Alpha occ. eigenvalues -- -10.13090 -10.12097 -10.12096 -0.82894 -0.80363 Alpha occ. eigenvalues -- -0.76535 -0.71787 -0.63363 -0.57365 -0.56596 Alpha occ. eigenvalues -- -0.55028 -0.49021 -0.48107 -0.45193 -0.42985 Alpha occ. eigenvalues -- -0.40369 -0.39250 -0.37382 -0.35599 -0.35154 Alpha occ. eigenvalues -- -0.34693 -0.31796 -0.26604 -0.19974 Alpha virt. eigenvalues -- -0.05708 0.02003 0.08316 0.10909 0.11726 Alpha virt. eigenvalues -- 0.14007 0.14590 0.14713 0.17247 0.17444 Alpha virt. eigenvalues -- 0.18830 0.20783 0.21855 0.22345 0.30786 Alpha virt. eigenvalues -- 0.37048 0.39829 0.41162 0.41608 0.42606 Alpha virt. eigenvalues -- 0.43288 0.62473 0.63221 0.69852 0.70079 Alpha virt. eigenvalues -- 0.71743 0.73099 0.74524 0.75293 0.77269 Alpha virt. eigenvalues -- 0.79279 0.80356 0.80956 0.82668 0.82694 Alpha virt. eigenvalues -- 0.85283 0.87135 0.88117 0.88486 1.00002 Alpha virt. eigenvalues -- 1.00760 1.02891 1.03407 1.06784 1.07059 Alpha virt. eigenvalues -- 1.07686 1.07956 1.17019 1.23696 1.30902 Alpha virt. eigenvalues -- 1.31901 1.34263 1.35132 1.39980 1.41639 Alpha virt. eigenvalues -- 1.50541 1.52315 1.57741 1.58806 1.68868 Alpha virt. eigenvalues -- 1.79518 1.95576 2.03883 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.13334 -10.13265 -10.13227 -10.13204 -10.13119 1 1 C 1S -0.00289 0.01178 -0.02230 -0.02287 -0.02685 2 2S -0.00064 0.00262 -0.00465 -0.00460 -0.00522 3 2PX -0.00040 0.00063 -0.00106 -0.00111 -0.00124 4 2PY 0.00002 0.00012 -0.00050 -0.00052 -0.00042 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00093 -0.00940 0.01796 0.01687 0.01834 7 3PX 0.00135 -0.00654 0.00919 0.00802 0.00866 8 3PY -0.00170 0.00125 0.00041 0.00043 0.00231 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.05724 -0.28033 0.55035 0.53881 0.42311 11 2S 0.00681 -0.03235 0.06202 0.06014 0.04524 12 2PX 0.00039 -0.00012 0.00037 0.00031 -0.00087 13 2PY -0.00016 0.00067 -0.00087 -0.00062 -0.00028 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00749 0.03934 -0.06103 -0.05386 -0.02849 16 3PX -0.00565 0.00745 -0.00545 -0.00346 0.00995 17 3PY -0.00039 -0.00699 0.01060 0.00951 0.00662 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.22214 0.46082 -0.38846 -0.08665 0.53482 20 2S -0.02764 0.05415 -0.04398 -0.00928 0.05752 21 2PX -0.00157 0.00071 0.00096 0.00214 0.00070 22 2PY -0.00112 0.00130 -0.00051 -0.00003 0.00017 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.04346 -0.07054 0.04439 0.00874 -0.03787 25 3PX 0.01442 -0.00488 -0.01177 -0.01863 -0.00992 26 3PY 0.00608 -0.01324 0.00739 0.00259 -0.00819 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.65865 -0.44177 -0.17917 -0.43262 0.14350 29 2S 0.07616 -0.04962 -0.01891 -0.04633 0.01397 30 2PX 0.00035 0.00184 -0.00097 0.00052 0.00224 31 2PY -0.00151 0.00084 -0.00021 0.00004 0.00041 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.08995 0.04834 0.01175 0.02768 0.00191 34 3PX -0.00641 -0.02023 0.00910 -0.00572 -0.01698 35 3PY 0.01549 -0.00940 -0.00342 -0.00587 0.00020 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.65850 -0.44206 0.17842 -0.43287 -0.14307 38 2S -0.07614 -0.04965 0.01883 -0.04636 -0.01392 39 2PX 0.00035 -0.00184 -0.00098 -0.00052 0.00224 40 2PY -0.00151 -0.00084 -0.00021 -0.00004 0.00041 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.08994 0.04837 -0.01169 0.02770 -0.00192 43 3PX -0.00641 0.02023 0.00912 0.00571 -0.01698 44 3PY 0.01549 0.00940 -0.00341 0.00587 0.00020 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.22201 0.46063 0.38861 -0.08713 -0.53427 47 2S 0.02762 0.05413 0.04400 -0.00933 -0.05746 48 2PX -0.00157 -0.00072 0.00095 -0.00214 0.00070 49 2PY -0.00112 -0.00130 -0.00051 0.00003 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.04344 -0.07053 -0.04442 0.00879 0.03785 52 3PX 0.01442 0.00489 -0.01174 0.01864 -0.00993 53 3PY 0.00607 0.01324 0.00739 -0.00260 -0.00818 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S -0.05719 -0.28006 -0.54992 0.53937 -0.42279 56 2S -0.00681 -0.03232 -0.06197 0.06020 -0.04521 57 2PX 0.00039 0.00012 0.00037 -0.00031 -0.00087 58 2PY -0.00016 -0.00067 -0.00087 0.00062 -0.00028 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00749 0.03930 0.06099 -0.05392 0.02847 61 3PX -0.00565 -0.00744 -0.00545 0.00347 0.00994 62 3PY -0.00040 0.00698 0.01059 -0.00953 0.00662 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00289 0.01177 0.02228 -0.02289 0.02683 65 2S 0.00064 0.00262 0.00464 -0.00460 0.00521 66 2PX -0.00040 -0.00063 -0.00106 0.00111 -0.00124 67 2PY 0.00002 -0.00012 -0.00050 0.00053 -0.00042 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00094 -0.00939 -0.01794 0.01689 -0.01833 70 3PX 0.00135 0.00653 0.00919 -0.00803 0.00866 71 3PY -0.00170 -0.00125 0.00041 -0.00043 0.00230 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00026 -0.00018 -0.00015 -0.00020 -0.00037 74 2S 0.00097 -0.00136 0.00091 0.00072 0.00111 75 10 H 1S -0.00040 0.00094 -0.00099 -0.00078 -0.00067 76 2S -0.00010 0.00075 -0.00142 -0.00179 -0.00102 77 11 H 1S 0.00055 0.00004 -0.00081 -0.00095 -0.00172 78 2S 0.00058 -0.00318 0.00613 0.00544 0.00295 79 12 H 1S -0.00079 -0.00026 0.00031 0.00011 -0.00188 80 2S -0.00262 0.00553 -0.00436 -0.00036 0.00395 81 13 H 1S -0.00020 0.00111 0.00105 0.00164 -0.00080 82 2S 0.00746 -0.00433 -0.00223 -0.00351 0.00074 83 14 H 1S 0.00020 0.00111 -0.00105 0.00164 0.00079 84 2S -0.00746 -0.00433 0.00222 -0.00351 -0.00074 85 15 H 1S 0.00079 -0.00026 -0.00031 0.00011 0.00188 86 2S 0.00261 0.00553 0.00437 -0.00037 -0.00395 87 16 H 1S -0.00055 0.00004 0.00081 -0.00096 0.00171 88 2S -0.00058 -0.00318 -0.00613 0.00545 -0.00295 89 17 H 1S 0.00040 0.00094 0.00099 -0.00078 0.00067 90 2S 0.00010 0.00075 0.00141 -0.00180 0.00102 91 18 H 1S -0.00026 -0.00018 0.00015 -0.00020 0.00037 92 2S -0.00097 -0.00136 -0.00091 0.00072 -0.00110 6 7 8 9 10 O O O O O Eigenvalues -- -10.13090 -10.12097 -10.12096 -0.82894 -0.80363 1 1 C 1S -0.02639 0.71804 0.67309 -0.03787 -0.07392 2 2S -0.00511 0.07745 0.07255 0.04286 0.08120 3 2PX -0.00123 0.00010 0.00008 0.03161 0.05396 4 2PY -0.00034 0.00001 0.00000 0.01050 0.02059 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01709 -0.05611 -0.05214 0.06247 0.14294 7 3PX 0.00834 -0.00559 -0.00507 -0.00456 0.00121 8 3PY 0.00320 -0.00300 -0.00254 -0.00112 0.00436 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.33977 0.03513 0.03407 -0.06968 -0.11028 11 2S 0.03555 0.00071 0.00067 0.07623 0.11876 12 2PX -0.00117 0.00216 0.00195 0.01817 0.00059 13 2PY -0.00014 0.00107 0.00100 -0.02211 -0.03574 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.01844 0.01694 0.01616 0.13379 0.23197 16 3PX 0.01346 -0.01093 -0.00941 -0.00972 0.00015 17 3PY 0.00328 -0.00431 -0.00414 -0.00734 -0.01645 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.51555 0.00752 0.00867 -0.10104 -0.09835 20 2S 0.05406 0.00051 0.00055 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2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00391 -0.00084 0.00442 0.22395 -0.09166 43 3PX 0.00254 -0.00528 0.00368 0.00063 0.01238 44 3PY -0.00273 0.00112 0.00159 0.01838 -0.00911 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.51615 -0.00694 0.00913 -0.10104 0.09835 47 2S 0.05413 -0.00047 0.00058 0.11016 -0.10527 48 2PX 0.00061 0.00080 -0.00064 -0.02896 -0.01890 49 2PY -0.00014 0.00020 -0.00022 -0.03170 0.03184 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.02888 0.00172 -0.00283 0.19662 -0.21068 52 3PX -0.00241 -0.00345 0.00317 0.00633 0.00726 53 3PY 0.00693 -0.00185 0.00183 -0.01763 0.01933 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S 0.34022 -0.03286 0.03626 -0.06968 0.11028 56 2S 0.03560 -0.00067 0.00071 0.07623 -0.11876 57 2PX 0.00117 0.00203 -0.00209 -0.01817 0.00059 58 2PY 0.00014 0.00100 -0.00106 0.02211 -0.03574 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.01847 -0.01586 0.01722 0.13379 -0.23197 61 3PX -0.01348 -0.01030 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76 77 78 79 80 76 2S 0.13216 77 11 H 1S 0.00020 0.18884 78 2S 0.00289 0.09555 0.13145 79 12 H 1S 0.00029 0.00000 0.00015 0.18809 80 2S 0.00332 0.00015 0.00251 0.09521 0.13176 81 13 H 1S 0.00000 0.00000 0.00031 0.00000 0.00018 82 2S 0.00001 0.00033 0.00372 0.00018 0.00293 83 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00030 84 2S 0.00000 0.00000 0.00001 0.00030 0.00355 85 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00000 0.00000 0.00000 0.00000 0.00001 87 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2S 0.00000 0.00000 0.00000 0.00000 0.00000 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 13 H 1S 0.18821 82 2S 0.09514 0.13196 83 14 H 1S 0.00000 0.00015 0.18821 84 2S 0.00015 0.00252 0.09514 0.13196 85 15 H 1S 0.00000 0.00030 0.00000 0.00018 0.18809 86 2S 0.00030 0.00355 0.00018 0.00293 0.09521 87 16 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000 88 2S 0.00000 0.00001 0.00031 0.00372 0.00015 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00001 0.00029 91 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.13176 87 16 H 1S 0.00015 0.18884 88 2S 0.00251 0.09555 0.13145 89 17 H 1S 0.00025 0.00000 0.00017 0.18726 90 2S 0.00332 0.00020 0.00289 0.09521 0.13216 91 18 H 1S 0.00000 0.00000 -0.00063 -0.00017 -0.00558 92 2S 0.00001 -0.00058 -0.00297 -0.00525 -0.01801 91 92 91 18 H 1S 0.18825 92 2S 0.09429 0.12624 Gross orbital populations: 1 1 1 C 1S 1.98517 2 2S 0.40319 3 2PX 0.62271 4 2PY 0.59010 5 2PZ 0.43927 6 3S 0.96399 7 3PX 0.33866 8 3PY 0.45292 9 3PZ 0.57793 10 2 C 1S 1.98595 11 2S 0.40650 12 2PX 0.63625 13 2PY 0.59693 14 2PZ 0.43898 15 3S 0.91058 16 3PX 0.23213 17 3PY 0.43193 18 3PZ 0.54800 19 3 C 1S 1.98610 20 2S 0.40545 21 2PX 0.63373 22 2PY 0.59388 23 2PZ 0.44289 24 3S 0.91820 25 3PX 0.21555 26 3PY 0.43360 27 3PZ 0.55393 28 4 C 1S 1.98610 29 2S 0.40596 30 2PX 0.63559 31 2PY 0.59459 32 2PZ 0.44289 33 3S 0.91230 34 3PX 0.21456 35 3PY 0.43346 36 3PZ 0.55611 37 5 C 1S 1.98610 38 2S 0.40596 39 2PX 0.63559 40 2PY 0.59459 41 2PZ 0.44289 42 3S 0.91230 43 3PX 0.21455 44 3PY 0.43346 45 3PZ 0.55611 46 6 C 1S 1.98610 47 2S 0.40545 48 2PX 0.63373 49 2PY 0.59388 50 2PZ 0.44289 51 3S 0.91821 52 3PX 0.21555 53 3PY 0.43360 54 3PZ 0.55394 55 7 C 1S 1.98595 56 2S 0.40650 57 2PX 0.63625 58 2PY 0.59693 59 2PZ 0.43897 60 3S 0.91058 61 3PX 0.23213 62 3PY 0.43193 63 3PZ 0.54800 64 8 C 1S 1.98517 65 2S 0.40319 66 2PX 0.62271 67 2PY 0.59010 68 2PZ 0.43928 69 3S 0.96399 70 3PX 0.33866 71 3PY 0.45293 72 3PZ 0.57793 73 9 H 1S 0.47682 74 2S 0.33366 75 10 H 1S 0.47545 76 2S 0.33981 77 11 H 1S 0.47798 78 2S 0.33583 79 12 H 1S 0.47691 80 2S 0.34045 81 13 H 1S 0.47703 82 2S 0.33996 83 14 H 1S 0.47703 84 2S 0.33996 85 15 H 1S 0.47691 86 2S 0.34045 87 16 H 1S 0.47798 88 2S 0.33583 89 17 H 1S 0.47545 90 2S 0.33981 91 18 H 1S 0.47682 92 2S 0.33366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197940 0.532314 -0.079122 0.002664 -0.000096 0.000001 2 C 0.532314 5.105449 0.369997 -0.070819 0.003078 -0.000098 3 C -0.079122 0.369997 5.179687 0.493137 -0.072311 0.002569 4 C 0.002664 -0.070819 0.493137 5.160717 0.373340 -0.072310 5 C -0.000096 0.003078 -0.072311 0.373340 5.160714 0.493137 6 C 0.000001 -0.000098 0.002569 -0.072310 0.493137 5.179690 7 C 0.000000 0.000000 -0.000098 0.003078 -0.070820 0.369997 8 C 0.000000 0.000000 0.000001 -0.000096 0.002664 -0.079121 9 H 0.378392 -0.041023 0.003332 -0.000097 0.000000 0.000000 10 H 0.383644 -0.052881 -0.003638 0.000152 0.000000 0.000000 11 H -0.041129 0.387219 -0.049548 -0.000457 0.000074 0.000001 12 H -0.000825 -0.043617 0.388572 -0.048854 -0.002492 0.000167 13 H 0.000162 -0.002443 -0.048747 0.389099 -0.045574 -0.000657 14 H 0.000000 0.000072 -0.000657 -0.045576 0.389099 -0.048747 15 H 0.000000 -0.000001 0.000167 -0.002492 -0.048854 0.388572 16 H 0.000000 0.000000 0.000001 0.000074 -0.000457 -0.049549 17 H 0.000000 0.000000 0.000000 0.000000 0.000152 -0.003638 18 H 0.000000 0.000000 0.000000 0.000000 -0.000097 0.003332 7 8 9 10 11 12 1 C 0.000000 0.000000 0.378392 0.383644 -0.041129 -0.000825 2 C 0.000000 0.000000 -0.041023 -0.052881 0.387219 -0.043617 3 C -0.000098 0.000001 0.003332 -0.003638 -0.049548 0.388572 4 C 0.003078 -0.000096 -0.000097 0.000152 -0.000457 -0.048854 5 C -0.070820 0.002664 0.000000 0.000000 0.000074 -0.002492 6 C 0.369997 -0.079121 0.000000 0.000000 0.000001 0.000167 7 C 5.105446 0.532314 0.000000 0.000000 0.000000 -0.000001 8 C 0.532314 5.197940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.503061 -0.029008 -0.004187 0.000009 10 H 0.000000 0.000000 -0.029008 0.509854 0.003261 0.003872 11 H 0.000000 0.000000 -0.004187 0.003261 0.511401 0.002812 12 H -0.000001 0.000000 0.000009 0.003872 0.002812 0.510264 13 H 0.000072 0.000000 -0.000002 0.000008 0.004360 0.003294 14 H -0.002443 0.000162 0.000000 0.000001 0.000006 0.004148 15 H -0.043616 -0.000825 0.000000 0.000000 0.000001 0.000008 16 H 0.387219 -0.041129 0.000000 0.000000 0.000000 0.000001 17 H -0.052880 0.383644 0.000000 0.000000 0.000000 0.000000 18 H -0.041023 0.378392 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.002443 0.000072 -0.000001 0.000000 0.000000 0.000000 3 C -0.048747 -0.000657 0.000167 0.000001 0.000000 0.000000 4 C 0.389099 -0.045576 -0.002492 0.000074 0.000000 0.000000 5 C -0.045574 0.389099 -0.048854 -0.000457 0.000152 -0.000097 6 C -0.000657 -0.048747 0.388572 -0.049549 -0.003638 0.003332 7 C 0.000072 -0.002443 -0.043616 0.387219 -0.052880 -0.041023 8 C 0.000000 0.000162 -0.000825 -0.041129 0.383644 0.378392 9 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000008 0.000001 0.000000 0.000000 0.000000 0.000000 11 H 0.004360 0.000006 0.000001 0.000000 0.000000 0.000000 12 H 0.003294 0.004148 0.000008 0.000001 0.000000 0.000000 13 H 0.510447 0.002817 0.004148 0.000006 0.000001 0.000000 14 H 0.002817 0.510448 0.003294 0.004361 0.000008 -0.000002 15 H 0.004148 0.003294 0.510264 0.002812 0.003871 0.000009 16 H 0.000006 0.004361 0.002812 0.511402 0.003261 -0.004187 17 H 0.000001 0.000008 0.003871 0.003261 0.509854 -0.029008 18 H 0.000000 -0.000002 0.000009 -0.004187 -0.029008 0.503061 Mulliken charges: 1 1 C -0.373945 2 C -0.187246 3 C -0.183341 4 C -0.181562 5 C -0.181558 6 C -0.183345 7 C -0.187244 8 C -0.373947 9 H 0.189521 10 H 0.184736 11 H 0.186187 12 H 0.182641 13 H 0.183009 14 H 0.183009 15 H 0.182641 16 H 0.186186 17 H 0.184736 18 H 0.189521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000312 2 C -0.001059 3 C -0.000700 4 C 0.001447 5 C 0.001451 6 C -0.000704 7 C -0.001057 8 C 0.000310 Electronic spatial extent (au): = 1980.0992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8270 YY= -43.3997 ZZ= -55.2620 XY= 0.0715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6692 YY= 4.0966 ZZ= -7.7658 XY= 0.0715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0008 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2312.7905 YYYY= -123.2392 ZZZZ= -57.1697 XXXY= -10.0838 XXXZ= -0.0011 YYYX= 2.8263 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -408.6428 XXZZ= -495.8421 YYZZ= -34.4374 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.2652 N-N= 2.973365739066D+02 E-N=-1.309180284745D+03 KE= 3.062660603192D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.133338 15.799607 2 O -10.132647 15.800322 3 O -10.132269 15.801751 4 O -10.132040 15.805276 5 O -10.131189 15.809628 6 O -10.130897 15.811809 7 O -10.120966 15.801523 8 O -10.120959 15.801470 9 O -0.828938 1.512420 10 O -0.803630 1.529995 11 O -0.765354 1.556625 12 O -0.717871 1.603425 13 O -0.633628 1.521931 14 O -0.573653 1.427540 15 O -0.565961 1.088798 16 O -0.550277 1.173539 17 O -0.490211 1.061124 18 O -0.481075 1.281948 19 O -0.451926 1.111291 20 O -0.429849 1.382783 21 O -0.403688 1.177636 22 O -0.392499 1.497725 23 O -0.373821 1.195761 24 O -0.355994 1.152314 25 O -0.351545 0.963227 26 O -0.346929 1.204455 27 O -0.317962 1.003271 28 O -0.266038 1.073466 29 O -0.199737 1.182371 30 V -0.057082 1.284885 31 V 0.020026 1.401912 32 V 0.083162 1.479391 33 V 0.109095 0.928675 34 V 0.117261 1.460443 35 V 0.140074 0.993066 36 V 0.145900 1.072507 37 V 0.147134 1.090082 38 V 0.172470 1.208396 39 V 0.174435 1.197387 40 V 0.188301 1.201174 41 V 0.207835 1.290307 42 V 0.218552 1.545216 43 V 0.223446 1.269972 44 V 0.307859 2.254488 45 V 0.370480 1.614985 46 V 0.398294 1.296969 47 V 0.411616 1.890163 48 V 0.416081 1.718828 49 V 0.426063 1.979407 50 V 0.432883 1.908520 51 V 0.624726 1.966411 52 V 0.632213 2.533669 53 V 0.698525 2.298272 54 V 0.700792 2.486296 55 V 0.717427 2.509912 56 V 0.730990 2.245000 57 V 0.745236 2.547182 58 V 0.752934 2.327280 59 V 0.772693 2.598711 60 V 0.792785 3.230923 61 V 0.803557 2.580631 62 V 0.809563 2.989866 63 V 0.826678 2.691599 64 V 0.826942 2.637369 65 V 0.852832 2.365001 66 V 0.871354 2.487674 67 V 0.881173 2.639329 68 V 0.884857 2.638950 69 V 1.000024 3.177460 70 V 1.007598 3.149813 71 V 1.028905 3.099934 72 V 1.034066 3.065571 73 V 1.067842 3.014564 74 V 1.070592 3.042850 75 V 1.076861 2.939262 76 V 1.079563 2.931913 77 V 1.170193 3.270430 78 V 1.236962 2.977064 79 V 1.309016 2.553374 80 V 1.319009 2.718148 81 V 1.342627 2.823879 82 V 1.351316 2.522457 83 V 1.399805 3.070088 84 V 1.416389 2.695158 85 V 1.505414 3.065872 86 V 1.523148 2.934877 87 V 1.577405 3.091584 88 V 1.588056 2.942667 89 V 1.688678 3.274484 90 V 1.795176 3.240900 91 V 1.955760 3.314789 92 V 2.038835 3.366685 Total kinetic energy from orbitals= 3.062660603192D+02 1\1\GINC-FREDZIEGLER\FOpt\RB3LYP\3-21G\C8H10\FREDZIEGLER\27-Nov-2016\0 \\# opt b3lyp/3-21g geom=connectivity pop=full gfprint\\octatetraene3\ \0,1\C,-2.8459436108,2.353791589,-0.0001460707\C,-1.7576667025,3.13978 98927,-0.0033071925\C,-0.3929259049,2.6472944279,0.0010260112\C,0.7012 260223,3.4445719368,-0.0021726492\C,2.0607964073,2.9595409438,0.002119 587\C,3.1549594273,3.7568024642,-0.0010585513\C,4.5196896065,3.2642752 412,0.0032900362\C,5.6079919866,4.0502386087,0.000179644\H,-3.84855006 75,2.7656895825,-0.0036059192\H,-2.7634248612,1.2707369465,0.006026688 \H,-1.8789064212,4.2217609897,-0.0095167004\H,-0.2623565586,1.56607344 72,0.0072297677\H,0.5662955663,4.525480352,-0.008383567\H,2.1957164252 ,1.8786303849,0.0083153223\H,3.0244088946,4.838025218,-0.007254682\H,4 .6408951393,2.1822997741,0.0094690592\H,5.5255114949,5.1332956968,-0.0 059638066\H,6.6105831565,3.6383025041,0.0036530234\\Version=EM64M-G09R evD.01\State=1-A\HF=-309.1040503\RMSD=5.747e-09\RMSF=5.500e-05\Dipole= -0.0000146,-0.0000012,0.\Quadrupole=2.7193317,3.0540459,-5.7733776,0.0 031866,0.009819,-0.0493909\PG=C01 [X(C8H10)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 45.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 12:42:05 2016.