Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039169/Gau-56363.inp" -scrdir="/home/scan-user-1/run/10039169/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 56364. 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: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.377795.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12087 -1.41899 -0.04874 C -1.20219 -0.7478 0.18447 C -1.20211 0.74796 -0.18449 C 0.12106 1.41903 0.04884 C 1.27128 0.72784 0.08017 C 1.27121 -0.72803 -0.08029 H 0.08748 -2.49971 -0.15928 H -2.00146 -1.26597 -0.38019 H -1.46206 0.86642 -1.25926 H 0.08796 2.49969 0.16 H 2.23574 1.20813 0.22565 H 2.23553 -1.20853 -0.22565 H -1.46239 -0.8663 1.25908 H -2.00149 1.26618 0.37988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5406 estimate D2E/DX2 ! ! R5 R(2,8) 1.1073 estimate D2E/DX2 ! ! R6 R(2,13) 1.112 estimate D2E/DX2 ! ! R7 R(3,4) 1.5018 estimate D2E/DX2 ! ! R8 R(3,9) 1.1121 estimate D2E/DX2 ! ! R9 R(3,14) 1.1073 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,10) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9108 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.6661 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3977 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.3707 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.3393 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.9742 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4047 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.5671 estimate D2E/DX2 ! ! A9 A(8,2,13) 105.9044 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.3698 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5639 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.4074 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.9692 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.3486 estimate D2E/DX2 ! ! A15 A(9,3,14) 105.9012 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.9043 estimate D2E/DX2 ! ! A17 A(3,4,10) 115.6797 estimate D2E/DX2 ! ! A18 A(5,4,10) 122.3913 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.613 estimate D2E/DX2 ! ! A20 A(4,5,11) 122.3988 estimate D2E/DX2 ! ! A21 A(6,5,11) 116.9881 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6064 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3976 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.9959 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 23.3979 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 146.5037 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -98.1866 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -158.391 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -35.2852 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 80.0245 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.5727 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 178.5577 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.663 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.4673 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -32.6247 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 88.0543 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -156.257 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -156.2436 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -35.5646 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 80.1241 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 88.0637 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -151.2573 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -35.5686 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 23.4127 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -158.3564 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -98.1636 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 80.0673 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 146.5284 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -35.2407 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -1.5883 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 178.5597 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.7001 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.4479 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -10.6248 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 169.2517 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 169.235 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -10.8885 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120868 -1.418991 -0.048741 2 6 0 -1.202192 -0.747804 0.184469 3 6 0 -1.202105 0.747962 -0.184493 4 6 0 0.121059 1.419028 0.048844 5 6 0 1.271276 0.727843 0.080173 6 6 0 1.271208 -0.728025 -0.080289 7 1 0 0.087481 -2.499712 -0.159280 8 1 0 -2.001463 -1.265967 -0.380194 9 1 0 -1.462061 0.866415 -1.259255 10 1 0 0.087964 2.499694 0.160000 11 1 0 2.235735 1.208132 0.225647 12 1 0 2.235533 -1.208533 -0.225652 13 1 0 -1.462388 -0.866295 1.259075 14 1 0 -2.001491 1.266184 0.379880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501788 0.000000 3 C 2.542513 1.540600 0.000000 4 C 2.839696 2.542548 1.501845 0.000000 5 C 2.439048 2.882092 2.487582 1.342281 0.000000 6 C 1.342278 2.487608 2.882130 2.439130 1.464684 7 H 1.086872 2.202408 3.494432 3.924406 3.446131 8 H 2.153501 1.107326 2.175588 3.449402 3.859797 9 H 3.032176 2.181186 1.112080 2.126681 3.047031 10 H 3.924379 3.494473 2.202616 1.086872 2.132148 11 H 3.383744 3.955594 3.492666 2.132508 1.087208 12 H 2.132463 3.492624 3.955619 3.383848 2.184690 13 H 2.126630 1.111989 2.181161 3.032271 3.376982 14 H 3.449390 2.175595 1.107289 2.153640 3.330261 6 7 8 9 10 6 C 0.000000 7 H 2.132211 0.000000 8 H 3.330120 2.436107 0.000000 9 H 3.376827 3.865467 2.368703 0.000000 10 H 3.446154 5.009591 4.340244 2.661665 0.000000 11 H 2.184631 4.302473 4.943891 3.999425 2.507062 12 H 1.087171 2.507125 4.240202 4.364166 4.302526 13 H 3.047222 2.661179 1.771311 3.056840 3.865416 14 H 3.859946 4.340100 2.643766 1.771317 2.436333 11 12 13 14 11 H 0.000000 12 H 2.458443 0.000000 13 H 4.364325 3.999520 0.000000 14 H 4.240429 4.944013 2.368772 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120865 -1.418991 0.048741 2 6 0 1.202193 -0.747801 -0.184469 3 6 0 1.202103 0.747965 0.184493 4 6 0 -0.121062 1.419028 -0.048844 5 6 0 -1.271278 0.727840 -0.080173 6 6 0 -1.271207 -0.728028 0.080289 7 1 0 -0.087476 -2.499712 0.159280 8 1 0 2.001466 -1.265963 0.380194 9 1 0 1.462059 0.866418 1.259255 10 1 0 -0.087970 2.499694 -0.160000 11 1 0 -2.235738 1.208127 -0.225647 12 1 0 -2.235531 -1.208538 0.225652 13 1 0 1.462390 -0.866292 -1.259075 14 1 0 2.001488 1.266188 -0.379880 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833580 5.0087297 2.6462458 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.228401840849 -2.681504700255 0.092107098495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.228401840849 -2.681504700255 0.092107098495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.228401840849 -2.681504700255 0.092107098495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.228401840849 -2.681504700255 0.092107098495 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.271816456515 -1.413139645715 -0.348595932956 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.271816456515 -1.413139645715 -0.348595932956 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.271816456515 -1.413139645715 -0.348595932956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.271816456515 -1.413139645715 -0.348595932956 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.271645899563 1.413448452802 0.348641200486 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.271645899563 1.413448452802 0.348641200486 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.271645899563 1.413448452802 0.348641200486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.271645899563 1.413448452802 0.348641200486 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.228774448833 2.681573968873 -0.092301826183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.228774448833 2.681573968873 -0.092301826183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.228774448833 2.681573968873 -0.092301826183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.228774448833 2.681573968873 -0.092301826183 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.402366729977 1.375418881880 -0.151505056200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.402366729977 1.375418881880 -0.151505056200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.402366729977 1.375418881880 -0.151505056200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.402366729977 1.375418881880 -0.151505056200 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.402232241887 -1.375772923466 0.151724178535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.402232241887 -1.375772923466 0.151724178535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.402232241887 -1.375772923466 0.151724178535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.402232241887 -1.375772923466 0.151724178535 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.165305110390 -4.723771279017 0.300995535498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.165305110390 -4.723771279017 0.300995535498 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.782221883220 -2.392322521204 0.718462494418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.782221883220 -2.392322521204 0.718462494418 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.762891059068 1.637293251392 2.379647038519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.762891059068 1.637293251392 2.379647038519 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.166238406300 4.723736886080 -0.302356224210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.166238406300 4.723736886080 -0.302356224210 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.224932081379 2.283029590538 -0.426411075656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.224932081379 2.283029590538 -0.426411075656 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.224540419068 -2.283805413550 0.426420438390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.224540419068 -2.283805413550 0.426420438390 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.763516124636 -1.637054114968 -2.379306973711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.763516124636 -1.637054114968 -2.379306973711 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782264383028 2.392749396012 -0.717869206309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.782264383028 2.392749396012 -0.717869206309 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3738148899 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=17066918. 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) = -233.417419933 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73573 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50003 -0.47832 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36358 -0.32907 -0.31184 Alpha occ. eigenvalues -- -0.30072 -0.20324 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09760 0.13410 0.13698 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17484 0.19444 0.21603 Alpha virt. eigenvalues -- 0.23696 0.26272 0.26642 0.34701 0.42527 Alpha virt. eigenvalues -- 0.48708 0.50167 0.52890 0.54721 0.58425 Alpha virt. eigenvalues -- 0.58823 0.60857 0.61082 0.63700 0.64830 Alpha virt. eigenvalues -- 0.65614 0.66084 0.71687 0.73289 0.76724 Alpha virt. eigenvalues -- 0.83292 0.85247 0.85694 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90707 0.91014 0.93844 0.94477 0.96802 Alpha virt. eigenvalues -- 1.04676 1.06101 1.07647 1.16839 1.23549 Alpha virt. eigenvalues -- 1.34772 1.36546 1.41150 1.49509 1.51541 Alpha virt. eigenvalues -- 1.58312 1.62077 1.72413 1.75283 1.85144 Alpha virt. eigenvalues -- 1.87242 1.87526 1.93261 1.96226 2.00912 Alpha virt. eigenvalues -- 2.04293 2.06404 2.16609 2.19662 2.21809 Alpha virt. eigenvalues -- 2.23963 2.33844 2.36166 2.39489 2.51281 Alpha virt. eigenvalues -- 2.54007 2.56768 2.61869 2.67867 2.69145 Alpha virt. eigenvalues -- 2.74922 2.96037 3.20053 4.09490 4.16572 Alpha virt. eigenvalues -- 4.17128 4.36366 4.39085 4.62036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 1 1 C 1S 0.01543 0.01682 0.73573 -0.64734 -0.11762 2 2S 0.00049 0.00064 0.03659 -0.03229 -0.00633 3 2PX -0.00014 -0.00007 0.00011 -0.00012 0.00021 4 2PY -0.00014 -0.00001 0.00010 -0.00011 -0.00021 5 2PZ 0.00000 0.00003 -0.00002 0.00004 0.00002 6 3S 0.00306 0.00520 -0.01093 0.01068 0.00524 7 3PX 0.00190 0.00170 -0.00011 0.00006 -0.00117 8 3PY 0.00120 0.00218 -0.00172 0.00194 0.00155 9 3PZ -0.00024 -0.00038 0.00030 -0.00019 -0.00010 10 4XX -0.00043 -0.00042 -0.00679 0.00602 0.00090 11 4YY -0.00023 -0.00027 -0.00689 0.00605 0.00098 12 4ZZ -0.00033 -0.00026 -0.00710 0.00619 0.00100 13 4XY -0.00008 -0.00011 -0.00012 0.00009 0.00002 14 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 15 4YZ 0.00004 -0.00004 -0.00001 0.00001 0.00000 16 2 C 1S 0.69200 0.71189 -0.01679 0.01567 0.00214 17 2S 0.03475 0.03628 -0.00106 0.00087 0.00006 18 2PX -0.00006 -0.00004 0.00021 -0.00010 0.00004 19 2PY -0.00004 0.00005 -0.00003 -0.00012 0.00001 20 2PZ -0.00004 0.00003 0.00000 0.00012 0.00002 21 3S -0.01052 -0.01926 0.00287 -0.00348 -0.00061 22 3PX 0.00091 0.00151 -0.00162 0.00146 0.00027 23 3PY 0.00121 -0.00223 -0.00010 0.00015 -0.00001 24 3PZ 0.00017 -0.00088 -0.00010 -0.00073 -0.00013 25 4XX -0.00634 -0.00630 -0.00009 0.00007 0.00004 26 4YY -0.00654 -0.00613 -0.00003 0.00002 0.00002 27 4ZZ -0.00626 -0.00622 0.00007 -0.00012 -0.00004 28 4XY -0.00003 0.00001 -0.00015 0.00011 0.00004 29 4XZ 0.00002 0.00006 0.00005 -0.00002 -0.00002 30 4YZ -0.00009 0.00002 0.00005 -0.00002 -0.00002 31 3 C 1S 0.71171 -0.69219 -0.01458 -0.01770 0.00214 32 2S 0.03575 -0.03529 -0.00093 -0.00099 0.00006 33 2PX -0.00006 0.00004 0.00019 0.00013 0.00004 34 2PY 0.00004 0.00005 0.00004 -0.00011 -0.00001 35 2PZ 0.00003 0.00003 -0.00001 0.00012 -0.00002 36 3S -0.01106 0.01896 0.00239 0.00383 -0.00062 37 3PX 0.00095 -0.00149 -0.00142 -0.00166 0.00027 38 3PY -0.00115 -0.00226 0.00008 0.00016 0.00001 39 3PZ -0.00014 -0.00088 0.00020 -0.00071 0.00013 40 4XX -0.00651 0.00612 -0.00008 -0.00008 0.00004 41 4YY -0.00671 0.00594 -0.00003 -0.00003 0.00002 42 4ZZ -0.00643 0.00604 0.00005 0.00012 -0.00004 43 4XY 0.00003 0.00001 0.00014 0.00013 -0.00004 44 4XZ -0.00002 0.00006 -0.00004 -0.00002 0.00002 45 4YZ -0.00009 -0.00002 0.00005 0.00002 -0.00002 46 4 C 1S 0.01587 -0.01636 0.64509 0.73769 -0.11786 47 2S 0.00051 -0.00063 0.03207 0.03678 -0.00634 48 2PX -0.00015 0.00007 0.00009 0.00013 0.00021 49 2PY 0.00014 0.00000 -0.00008 -0.00013 0.00021 50 2PZ 0.00000 0.00003 0.00001 0.00004 -0.00002 51 3S 0.00320 -0.00511 -0.00944 -0.01202 0.00525 52 3PX 0.00194 -0.00165 -0.00010 -0.00007 -0.00117 53 3PY -0.00126 0.00214 0.00145 0.00215 -0.00155 54 3PZ 0.00025 -0.00037 -0.00027 -0.00023 0.00010 55 4XX -0.00045 0.00041 -0.00595 -0.00685 0.00090 56 4YY -0.00023 0.00027 -0.00604 -0.00690 0.00098 57 4ZZ -0.00033 0.00025 -0.00623 -0.00706 0.00100 58 4XY 0.00008 -0.00011 0.00011 0.00011 -0.00002 59 4XZ -0.00003 0.00005 0.00001 0.00003 -0.00001 60 4YZ 0.00004 0.00004 -0.00001 -0.00002 0.00000 61 5 C 1S 0.00050 -0.00099 0.11034 0.11166 0.69266 62 2S -0.00012 -0.00018 0.00502 0.00514 0.03443 63 2PX -0.00011 0.00000 -0.00023 -0.00025 0.00010 64 2PY 0.00001 0.00004 -0.00003 -0.00020 0.00007 65 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 66 3S 0.00034 0.00280 0.00205 0.00365 -0.00822 67 3PX 0.00011 0.00131 0.00143 0.00247 -0.00130 68 3PY 0.00037 -0.00147 0.00023 0.00020 -0.00069 69 3PZ -0.00001 0.00014 0.00017 0.00018 -0.00010 70 4XX 0.00000 -0.00005 -0.00120 -0.00124 -0.00651 71 4YY 0.00002 -0.00002 -0.00125 -0.00125 -0.00680 72 4ZZ -0.00010 -0.00005 -0.00120 -0.00119 -0.00677 73 4XY 0.00004 -0.00001 -0.00007 -0.00001 0.00007 74 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 75 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 76 6 C 1S 0.00048 0.00101 0.12391 -0.09629 0.69135 77 2S -0.00012 0.00018 0.00564 -0.00444 0.03436 78 2PX -0.00011 0.00000 -0.00026 0.00022 0.00010 79 2PY -0.00001 0.00004 0.00005 -0.00019 -0.00007 80 2PZ 0.00000 0.00005 0.00002 0.00000 0.00000 81 3S 0.00042 -0.00279 0.00250 -0.00335 -0.00819 82 3PX 0.00015 -0.00131 0.00174 -0.00227 -0.00129 83 3PY -0.00032 -0.00148 -0.00026 0.00017 0.00070 84 3PZ 0.00000 0.00014 -0.00019 0.00015 0.00010 85 4XX 0.00000 0.00005 -0.00135 0.00107 -0.00650 86 4YY 0.00002 0.00002 -0.00140 0.00108 -0.00679 87 4ZZ -0.00010 0.00005 -0.00135 0.00102 -0.00676 88 4XY -0.00004 -0.00001 0.00007 0.00000 -0.00007 89 4XZ -0.00001 -0.00002 0.00000 0.00001 -0.00004 90 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 91 7 H 1S -0.00007 -0.00004 -0.00031 0.00027 0.00003 92 2S 0.00034 0.00029 0.00112 -0.00090 0.00009 93 8 H 1S -0.00006 0.00018 -0.00002 0.00010 0.00002 94 2S 0.00174 0.00208 0.00039 0.00013 0.00007 95 9 H 1S -0.00007 -0.00025 -0.00019 -0.00013 0.00001 96 2S 0.00207 -0.00188 0.00013 0.00053 -0.00008 97 10 H 1S -0.00008 0.00004 -0.00027 -0.00031 0.00003 98 2S 0.00035 -0.00029 0.00100 0.00104 0.00009 99 11 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00032 100 2S 0.00010 0.00040 0.00049 0.00055 0.00115 101 12 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 102 2S 0.00011 -0.00040 0.00056 -0.00048 0.00115 103 13 H 1S -0.00007 0.00025 -0.00021 0.00010 0.00001 104 2S 0.00202 0.00194 0.00019 -0.00051 -0.00008 105 14 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 106 2S 0.00180 -0.00203 0.00040 -0.00008 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83033 -0.73573 -0.73537 -0.61221 1 1 C 1S -0.10465 -0.09346 0.01254 -0.12715 -0.01627 2 2S -0.00569 0.17798 -0.02437 0.24775 0.03179 3 2PX 0.00014 -0.00901 0.11116 -0.01653 -0.17696 4 2PY -0.00015 0.05393 -0.01208 0.01939 0.00992 5 2PZ -0.00001 -0.00479 -0.00840 -0.00439 0.02481 6 3S 0.00857 0.11454 -0.02206 0.19653 0.04507 7 3PX -0.00107 0.00190 0.01989 0.00141 -0.04359 8 3PY 0.00328 0.00372 -0.00464 -0.00220 0.00773 9 3PZ -0.00016 -0.00039 -0.00141 -0.00038 0.00629 10 4XX 0.00067 0.00322 0.00221 0.00279 -0.00229 11 4YY 0.00078 0.00207 -0.00011 0.00072 0.00003 12 4ZZ 0.00089 -0.00996 0.00155 -0.01211 -0.00186 13 4XY 0.00005 -0.00092 0.00962 -0.00162 -0.00825 14 4XZ 0.00003 -0.00143 -0.00124 -0.00182 0.00177 15 4YZ 0.00001 -0.00130 -0.00063 -0.00176 0.00138 16 2 C 1S 0.00158 -0.08892 -0.11097 -0.06390 0.09967 17 2S 0.00028 0.16586 0.21485 0.12319 -0.20100 18 2PX 0.00004 -0.03812 0.02263 -0.04512 -0.01751 19 2PY 0.00000 0.01952 0.03915 -0.06627 0.09946 20 2PZ 0.00002 0.01076 0.00824 0.00034 0.02960 21 3S -0.00343 0.13043 0.18492 0.10761 -0.19903 22 3PX 0.00111 -0.00740 0.01046 -0.00700 -0.01096 23 3PY -0.00059 0.00398 0.00515 -0.01491 0.03774 24 3PZ -0.00049 -0.00117 0.00153 -0.00204 0.01320 25 4XX 0.00009 0.00180 -0.00527 0.00615 0.00042 26 4YY 0.00005 0.00131 0.00346 -0.00679 0.01031 27 4ZZ 0.00004 -0.00319 0.00002 -0.00075 -0.00400 28 4XY 0.00001 0.00047 -0.00171 0.00410 0.00252 29 4XZ 0.00002 -0.00094 0.00125 -0.00100 -0.00146 30 4YZ -0.00004 0.00087 0.00147 -0.00244 0.00407 31 3 C 1S -0.00158 -0.08890 -0.10975 0.06598 -0.09971 32 2S -0.00028 0.16584 0.21249 -0.12721 0.20108 33 2PX -0.00004 -0.03811 0.02348 0.04469 0.01755 34 2PY 0.00000 -0.01954 -0.04039 -0.06550 0.09940 35 2PZ 0.00002 -0.01077 -0.00823 0.00050 0.02959 36 3S 0.00343 0.13042 0.18286 -0.11107 0.19910 37 3PX -0.00111 -0.00740 0.01059 0.00681 0.01098 38 3PY -0.00059 -0.00399 -0.00543 -0.01480 0.03773 39 3PZ -0.00049 0.00117 -0.00157 -0.00202 0.01320 40 4XX -0.00009 0.00180 -0.00539 -0.00605 -0.00042 41 4YY -0.00005 0.00132 0.00358 0.00672 -0.01030 42 4ZZ -0.00004 -0.00319 0.00003 0.00075 0.00400 43 4XY 0.00001 -0.00046 0.00179 0.00407 0.00252 44 4XZ 0.00002 0.00094 -0.00127 -0.00098 -0.00146 45 4YZ 0.00004 0.00087 0.00152 0.00241 -0.00407 46 4 C 1S 0.10447 -0.09344 0.01491 0.12690 0.01631 47 2S 0.00568 0.17794 -0.02899 -0.24727 -0.03189 48 2PX -0.00014 -0.00902 0.11142 0.01446 0.17695 49 2PY -0.00015 -0.05393 0.01246 0.01918 0.00990 50 2PZ -0.00001 0.00480 0.00831 -0.00454 0.02480 51 3S -0.00856 0.11452 -0.02572 -0.19610 -0.04515 52 3PX 0.00106 0.00190 0.01986 -0.00178 0.04358 53 3PY 0.00328 -0.00372 0.00459 -0.00228 0.00771 54 3PZ -0.00016 0.00038 0.00140 -0.00041 0.00629 55 4XX -0.00067 0.00322 0.00216 -0.00283 0.00229 56 4YY -0.00077 0.00207 -0.00012 -0.00072 -0.00003 57 4ZZ -0.00088 -0.00995 0.00178 0.01208 0.00186 58 4XY 0.00005 0.00092 -0.00964 -0.00144 -0.00825 59 4XZ 0.00003 0.00143 0.00120 -0.00184 0.00178 60 4YZ -0.00001 -0.00130 -0.00060 0.00178 -0.00138 61 5 C 1S -0.69371 -0.09458 0.10731 0.07013 0.08166 62 2S -0.03505 0.18048 -0.20968 -0.13931 -0.16624 63 2PX -0.00019 0.05320 0.00088 -0.06321 -0.01278 64 2PY 0.00030 -0.02130 0.03971 -0.08292 -0.10014 65 2PZ -0.00003 0.00604 -0.00471 0.00078 0.01323 66 3S 0.01776 0.11776 -0.15187 -0.09117 -0.12213 67 3PX 0.00407 0.00427 0.01026 0.01009 0.02882 68 3PY -0.00310 -0.00420 0.00752 -0.01921 -0.02990 69 3PZ 0.00057 0.00032 -0.00005 0.00161 0.00661 70 4XX 0.00622 0.00285 0.00101 -0.00651 -0.00383 71 4YY 0.00606 0.00287 -0.00511 0.00720 0.00766 72 4ZZ 0.00650 -0.01027 0.01060 0.00629 0.00662 73 4XY -0.00016 0.00053 0.00085 -0.00512 0.00013 74 4XZ 0.00000 0.00116 -0.00116 -0.00106 -0.00078 75 4YZ 0.00006 -0.00143 0.00212 -0.00025 -0.00007 76 6 C 1S 0.69503 -0.09459 0.10599 -0.07211 -0.08168 77 2S 0.03511 0.18049 -0.20707 0.14317 0.16628 78 2PX 0.00019 0.05321 0.00206 0.06318 0.01275 79 2PY 0.00030 0.02130 -0.04124 -0.08215 -0.10009 80 2PZ -0.00003 -0.00606 0.00474 0.00067 0.01321 81 3S -0.01777 0.11776 -0.15015 0.09398 0.12216 82 3PX -0.00408 0.00427 0.01008 -0.01027 -0.02884 83 3PY -0.00310 0.00420 -0.00788 -0.01906 -0.02990 84 3PZ 0.00057 -0.00032 0.00008 0.00160 0.00661 85 4XX -0.00623 0.00286 0.00114 0.00649 0.00382 86 4YY -0.00608 0.00287 -0.00524 -0.00711 -0.00766 87 4ZZ -0.00651 -0.01027 0.01049 -0.00649 -0.00662 88 4XY -0.00016 -0.00053 -0.00095 -0.00510 0.00014 89 4XZ 0.00000 -0.00116 0.00114 -0.00108 -0.00078 90 4YZ -0.00006 -0.00143 0.00213 0.00021 0.00007 91 7 H 1S 0.00007 0.03730 -0.00311 0.07617 0.00674 92 2S 0.00029 0.00380 -0.00126 0.01652 0.00273 93 8 H 1S 0.00008 0.03980 0.07093 0.03989 -0.09366 94 2S 0.00012 0.00520 0.01526 0.00859 -0.03606 95 9 H 1S -0.00010 0.04225 0.06615 -0.03952 0.09246 96 2S 0.00014 0.00201 0.01516 -0.00606 0.03350 97 10 H 1S -0.00007 0.03729 -0.00454 -0.07609 -0.00681 98 2S -0.00029 0.00380 -0.00157 -0.01649 -0.00276 99 11 H 1S 0.00031 0.03718 -0.06413 -0.03875 -0.07808 100 2S -0.00038 0.00395 -0.01385 -0.00165 -0.02240 101 12 H 1S -0.00031 0.03719 -0.06341 0.03994 0.07811 102 2S 0.00038 0.00395 -0.01382 0.00191 0.02241 103 13 H 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-0.16974 53 3PY -1.22374 -0.56712 0.00253 0.05664 0.85215 54 3PZ 0.16929 0.05272 0.07927 0.22447 -0.09933 55 4XX 0.21649 0.68271 0.29631 -0.13832 -0.62315 56 4YY 0.23329 -0.34942 -0.40779 -0.04584 0.50556 57 4ZZ -0.39526 -0.41621 -0.00538 0.09932 0.22916 58 4XY 0.03784 0.42114 -0.68185 -0.68657 0.05409 59 4XZ -0.00416 -0.05532 0.10106 0.02813 -0.13879 60 4YZ -0.10781 0.00900 0.01564 -0.08027 -0.01798 61 5 C 1S 0.05514 0.02911 -0.02166 0.00170 -0.06894 62 2S 0.25912 -0.14825 0.12181 0.12382 0.12094 63 2PX -0.12422 -0.40745 0.20013 0.30911 0.09493 64 2PY -0.12502 -0.32691 -0.02914 0.35804 -0.04426 65 2PZ -0.01396 -0.00140 0.02685 -0.01025 0.01956 66 3S -2.80957 -1.17086 0.94673 0.19947 2.16254 67 3PX -1.68284 -0.57972 0.38102 0.92244 0.91699 68 3PY 0.31063 -0.23185 0.46230 1.51672 -0.72017 69 3PZ -0.16315 -0.06114 0.01646 -0.13948 0.13582 70 4XX -0.48061 -0.20520 0.52563 0.62876 -0.36374 71 4YY 0.13510 -0.13696 -0.29288 -0.50949 0.49413 72 4ZZ 0.39297 0.27577 -0.15107 -0.06861 -0.33078 73 4XY -0.17035 -0.45913 0.09829 0.50824 0.63119 74 4XZ -0.11251 -0.08272 0.08937 -0.01959 -0.07716 75 4YZ -0.01799 -0.14772 -0.00379 0.07868 -0.07703 76 6 C 1S -0.05508 0.02920 -0.02168 -0.00170 0.06892 77 2S -0.25944 -0.14766 0.12184 -0.12385 -0.12086 78 2PX 0.12333 -0.40777 0.20014 -0.30923 -0.09491 79 2PY -0.12418 0.32729 0.02934 0.35802 -0.04428 80 2PZ -0.01400 0.00150 -0.02687 -0.01020 0.01962 81 3S 2.80690 -1.17607 0.94751 -0.19954 -2.16221 82 3PX 1.68164 -0.58304 0.38101 -0.92267 -0.91692 83 3PY 0.31135 0.23141 -0.46157 1.51656 -0.72051 84 3PZ -0.16307 0.06153 -0.01660 -0.13924 0.13575 85 4XX 0.48047 -0.20654 0.52538 -0.62890 0.36363 86 4YY -0.13566 -0.13617 -0.29253 0.50959 -0.49406 87 4ZZ -0.39234 0.27638 -0.15113 0.06863 0.33071 88 4XY -0.16917 0.45935 -0.09786 0.50814 0.63132 89 4XZ -0.11239 0.08318 -0.08938 -0.01943 -0.07708 90 4YZ 0.01767 -0.14790 -0.00388 -0.07877 0.07689 91 7 H 1S 0.15216 0.15992 0.21708 -0.04080 0.22389 92 2S -0.31263 0.03356 -0.09602 -0.00750 0.04001 93 8 H 1S -0.10662 -0.08064 -0.07915 -0.01900 -0.03146 94 2S -0.03533 0.00368 -0.01542 0.02215 0.12838 95 9 H 1S 0.07826 -0.01100 -0.00522 0.03289 -0.01154 96 2S -0.03983 0.05797 -0.00890 -0.00770 -0.02604 97 10 H 1S -0.15173 0.16030 0.21714 0.04079 -0.22386 98 2S 0.31271 0.03290 -0.09602 0.00754 -0.04008 99 11 H 1S 0.09947 -0.06216 -0.18073 0.00710 0.29049 100 2S -0.38805 -0.07390 0.10625 0.01248 0.09946 101 12 H 1S -0.09967 -0.06186 -0.18075 -0.00716 -0.29056 102 2S 0.38804 -0.07464 0.10628 -0.01246 -0.09953 103 13 H 1S -0.07833 -0.01094 -0.00520 -0.03293 0.01147 104 2S 0.04004 0.05799 -0.00893 0.00770 0.02599 105 14 H 1S 0.10638 -0.08092 -0.07925 0.01903 0.03156 106 2S 0.03526 0.00355 -0.01536 -0.02214 -0.12837 101 102 103 104 105 V V V V V Eigenvalues -- 4.09490 4.16572 4.17128 4.36366 4.39085 1 1 C 1S -0.16089 0.29531 -0.13894 -0.26719 -0.05298 2 2S 1.13916 -1.82498 0.78408 1.55318 0.20395 3 2PX -0.08432 0.01671 0.17216 0.03291 0.17190 4 2PY 0.06925 0.04805 -0.06430 -0.14179 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4XX -0.38003 0.24017 -0.99052 0.92758 -0.91116 26 4YY -0.36685 0.38397 -0.88936 0.76156 -1.08053 27 4ZZ -0.42412 0.38866 -1.04340 0.77919 -0.93678 28 4XY 0.04469 -0.08147 0.02244 0.11042 -0.00126 29 4XZ -0.01351 0.02392 -0.01691 -0.03959 -0.00468 30 4YZ 0.00637 0.02841 0.02382 -0.06210 -0.05234 31 3 C 1S -0.10927 -0.10219 -0.26780 0.21123 0.25150 32 2S 0.65544 0.48206 1.46495 -1.14560 -1.35224 33 2PX -0.04869 -0.05332 0.01462 -0.09646 -0.02198 34 2PY -0.00695 0.06335 -0.02093 0.03425 -0.06113 35 2PZ -0.00102 -0.02264 -0.00839 -0.00719 -0.01437 36 3S 0.37530 0.49256 1.04235 -1.31552 -1.70434 37 3PX 0.07372 0.07388 0.01532 0.23949 0.01032 38 3PY 0.07779 -0.08815 0.10004 -0.06735 0.11141 39 3PZ -0.06350 0.06819 0.02992 -0.05074 0.00403 40 4XX -0.38007 -0.24361 -0.98968 0.92843 0.91030 41 4YY -0.36691 -0.38708 -0.88806 0.76250 1.07982 42 4ZZ -0.42417 -0.39226 -1.04203 0.78002 0.93603 43 4XY -0.04470 -0.08151 -0.02218 -0.11036 -0.00118 44 4XZ 0.01353 0.02399 0.01685 0.03960 -0.00473 45 4YZ 0.00637 -0.02833 0.02392 -0.06206 0.05240 46 4 C 1S -0.16094 -0.29576 -0.13792 -0.26718 0.05320 47 2S 1.13937 1.82746 0.77781 1.55320 -0.20516 48 2PX -0.08431 -0.01612 0.17221 0.03277 -0.17190 49 2PY -0.06926 0.04826 0.06419 0.14173 -0.07200 50 2PZ 0.00123 -0.00950 0.00280 -0.01214 -0.01311 51 3S 0.21888 0.92734 0.64460 1.75681 -0.49771 52 3PX -0.00099 -0.00748 -0.23891 0.07686 0.29179 53 3PY 0.06466 -0.08848 -0.13430 -0.38639 0.17325 54 3PZ 0.01158 0.00381 0.01989 0.05654 0.02439 55 4XX -0.56065 -1.14424 -0.54653 -1.27927 0.26133 56 4YY -0.63437 -1.14157 -0.56289 -1.03612 0.20670 57 4ZZ -0.62129 -1.14654 -0.50313 -1.00082 0.17312 58 4XY 0.02980 -0.02987 -0.16087 -0.00753 0.14296 59 4XZ 0.00873 -0.00423 0.01760 -0.02199 -0.01276 60 4YZ -0.00426 0.00609 -0.02698 0.01576 -0.00513 61 5 C 1S -0.26882 -0.14304 0.19174 0.08636 -0.24386 62 2S 1.78579 0.94889 -1.03815 -0.44219 1.42766 63 2PX 0.01789 0.10180 0.15699 0.15341 -0.11881 64 2PY -0.03939 0.14706 0.06931 0.10600 0.06535 65 2PZ 0.00563 -0.00248 0.00425 0.00532 -0.02446 66 3S 0.59986 0.35488 -0.90352 -0.74242 1.74866 67 3PX -0.03730 -0.03864 -0.24594 -0.23464 0.34986 68 3PY 0.01706 -0.14281 -0.04464 -0.03089 -0.16191 69 3PZ -0.00819 -0.00076 -0.03329 -0.02554 0.04585 70 4XX -1.07685 -0.44939 0.82120 0.45084 -1.00450 71 4YY -0.95422 -0.63082 0.65115 0.35783 -1.15956 72 4ZZ -1.03943 -0.56738 0.73521 0.30001 -0.90421 73 4XY 0.00668 0.05395 0.07803 0.12354 -0.10726 74 4XZ -0.00889 -0.00128 0.00375 0.01378 0.00876 75 4YZ -0.01470 0.01802 0.01861 0.00934 0.02270 76 6 C 1S -0.26881 0.14374 0.19122 0.08656 0.24379 77 2S 1.78569 -0.95270 -1.03471 -0.44338 -1.42730 78 2PX 0.01788 -0.10130 0.15734 0.15352 0.11867 79 2PY 0.03941 0.14681 -0.06981 -0.10592 0.06546 80 2PZ -0.00562 -0.00249 -0.00427 -0.00538 -0.02448 81 3S 0.60031 -0.35805 -0.90228 -0.74378 -1.74805 82 3PX -0.03708 0.03781 -0.24608 -0.23488 -0.34962 83 3PY -0.01691 -0.14264 0.04506 0.03071 -0.16195 84 3PZ 0.00814 -0.00061 0.03334 0.02562 0.04589 85 4XX -1.07683 0.45233 0.81959 0.45169 1.00418 86 4YY -0.95415 0.63320 0.64880 0.35875 1.15922 87 4ZZ -1.03941 0.57005 0.73316 0.30076 0.90397 88 4XY -0.00671 0.05369 -0.07813 -0.12361 -0.10716 89 4XZ 0.00889 -0.00126 -0.00377 -0.01379 0.00875 90 4YZ -0.01470 -0.01796 0.01869 0.00936 -0.02270 91 7 H 1S 0.08171 -0.12124 0.07285 0.07888 0.02864 92 2S -0.14584 0.20276 -0.08927 -0.14046 -0.00935 93 8 H 1S 0.02632 -0.02683 0.07570 -0.03947 0.02452 94 2S -0.16207 0.09918 -0.26476 0.15518 -0.27040 95 9 H 1S 0.06053 0.02642 0.09158 -0.00665 -0.01733 96 2S -0.11499 -0.19318 -0.31311 0.20066 0.29508 97 10 H 1S 0.08174 0.12149 0.07243 0.07888 -0.02870 98 2S -0.14579 -0.20307 -0.08854 -0.14051 0.00946 99 11 H 1S 0.12411 0.05397 -0.07390 -0.03063 0.07096 100 2S -0.23414 -0.08880 0.08422 0.04318 -0.13593 101 12 H 1S 0.12413 -0.05425 -0.07373 -0.03069 -0.07095 102 2S -0.23408 0.08912 0.08390 0.04330 0.13592 103 13 H 1S 0.06052 -0.02611 0.09173 -0.00666 0.01738 104 2S -0.11494 0.19212 -0.31381 0.20046 -0.29529 105 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-0.00758 -0.00001 -0.00065 0.00000 0.00000 106 2S -0.02267 -0.00076 -0.00271 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21755 102 2S 0.11603 0.16617 103 13 H 1S 0.00000 -0.00001 0.21302 104 2S 0.00000 -0.00017 0.11494 0.16676 105 14 H 1S 0.00000 0.00000 -0.00003 -0.00154 0.21418 106 2S 0.00000 0.00001 -0.00123 -0.00632 0.11420 106 106 2S 0.15840 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70820 3 2PX 0.74662 4 2PY 0.73950 5 2PZ 0.56638 6 3S 0.52844 7 3PX 0.17773 8 3PY 0.23345 9 3PZ 0.41768 10 4XX 0.00061 11 4YY 0.01392 12 4ZZ -0.02388 13 4XY 0.00956 14 4XZ 0.00670 15 4YZ 0.00182 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70646 19 2PY 0.69337 20 2PZ 0.70844 21 3S 0.59893 22 3PX 0.30011 23 3PY 0.25674 24 3PZ 0.33747 25 4XX 0.00061 26 4YY -0.00258 27 4ZZ 0.00641 28 4XY 0.00979 29 4XZ 0.00713 30 4YZ 0.00530 31 3 C 1S 1.99209 32 2S 0.67956 33 2PX 0.70645 34 2PY 0.69337 35 2PZ 0.70841 36 3S 0.59897 37 3PX 0.30010 38 3PY 0.25674 39 3PZ 0.33749 40 4XX 0.00061 41 4YY -0.00258 42 4ZZ 0.00640 43 4XY 0.00979 44 4XZ 0.00713 45 4YZ 0.00530 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74659 49 2PY 0.73949 50 2PZ 0.56641 51 3S 0.52846 52 3PX 0.17774 53 3PY 0.23346 54 3PZ 0.41767 55 4XX 0.00061 56 4YY 0.01391 57 4ZZ -0.02388 58 4XY 0.00955 59 4XZ 0.00669 60 4YZ 0.00183 61 5 C 1S 1.99184 62 2S 0.70837 63 2PX 0.76080 64 2PY 0.73434 65 2PZ 0.57776 66 3S 0.50171 67 3PX 0.19967 68 3PY 0.19935 69 3PZ 0.43314 70 4XX 0.01116 71 4YY 0.00135 72 4ZZ -0.02374 73 4XY 0.01178 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99184 77 2S 0.70838 78 2PX 0.76081 79 2PY 0.73435 80 2PZ 0.57776 81 3S 0.50170 82 3PX 0.19965 83 3PY 0.19934 84 3PZ 0.43314 85 4XX 0.01116 86 4YY 0.00136 87 4ZZ -0.02374 88 4XY 0.01178 89 4XZ 0.00373 90 4YZ 0.00530 91 7 H 1S 0.53325 92 2S 0.34186 93 8 H 1S 0.52696 94 2S 0.33317 95 9 H 1S 0.52382 96 2S 0.32857 97 10 H 1S 0.53324 98 2S 0.34186 99 11 H 1S 0.53371 100 2S 0.34369 101 12 H 1S 0.53372 102 2S 0.34368 103 13 H 1S 0.52385 104 2S 0.32852 105 14 H 1S 0.52698 106 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922818 0.372523 -0.028675 -0.037671 -0.031650 0.670243 2 C 0.372523 5.040185 0.362494 -0.028670 -0.028934 -0.030629 3 C -0.028675 0.362494 5.040175 0.372516 -0.030627 -0.028926 4 C -0.037671 -0.028670 0.372516 4.922842 0.670227 -0.031659 5 C -0.031650 -0.028934 -0.030627 0.670227 4.825975 0.429173 6 C 0.670243 -0.030629 -0.028926 -0.031659 0.429173 4.825941 7 H 0.361646 -0.055441 0.004290 0.000227 0.005228 -0.035667 8 H -0.030325 0.365528 -0.032541 0.003500 0.000788 0.002297 9 H 0.001168 -0.035404 0.360170 -0.041579 -0.006257 0.003188 10 H 0.000227 0.004288 -0.055423 0.361649 -0.035666 0.005228 11 H 0.006190 -0.000089 0.006349 -0.049848 0.361987 -0.049162 12 H -0.049856 0.006350 -0.000089 0.006191 -0.049159 0.361995 13 H -0.041575 0.360163 -0.035398 0.001170 0.003185 -0.006250 14 H 0.003500 -0.032538 0.365522 -0.030313 0.002299 0.000788 7 8 9 10 11 12 1 C 0.361646 -0.030325 0.001168 0.000227 0.006190 -0.049856 2 C -0.055441 0.365528 -0.035404 0.004288 -0.000089 0.006350 3 C 0.004290 -0.032541 0.360170 -0.055423 0.006349 -0.000089 4 C 0.000227 0.003500 -0.041579 0.361649 -0.049848 0.006191 5 C 0.005228 0.000788 -0.006257 -0.035666 0.361987 -0.049159 6 C -0.035667 0.002297 0.003188 0.005228 -0.049162 0.361995 7 H 0.604661 -0.004137 -0.000053 0.000012 -0.000167 -0.007568 8 H -0.004137 0.600997 -0.009112 -0.000150 0.000009 -0.000145 9 H -0.000053 -0.009112 0.609689 0.002230 -0.000180 0.000013 10 H 0.000012 -0.000150 0.002230 0.604636 -0.007569 -0.000167 11 H -0.000167 0.000009 -0.000180 -0.007569 0.615779 -0.005761 12 H -0.007568 -0.000145 0.000013 -0.000167 -0.005761 0.615768 13 H 0.002228 -0.037873 0.006397 -0.000053 0.000013 -0.000180 14 H -0.000150 0.001302 -0.037875 -0.004137 -0.000145 0.000009 13 14 1 C -0.041575 0.003500 2 C 0.360163 -0.032538 3 C -0.035398 0.365522 4 C 0.001170 -0.030313 5 C 0.003185 0.002299 6 C -0.006250 0.000788 7 H 0.002228 -0.000150 8 H -0.037873 0.001302 9 H 0.006397 -0.037875 10 H -0.000053 -0.004137 11 H 0.000013 -0.000145 12 H -0.000180 0.000009 13 H 0.609656 -0.009109 14 H -0.009109 0.600986 Mulliken charges: 1 1 C -0.118565 2 C -0.299826 3 C -0.299835 4 C -0.118580 5 C -0.116569 6 C -0.116558 7 H 0.124889 8 H 0.139864 9 H 0.147605 10 H 0.124895 11 H 0.122593 12 H 0.122599 13 H 0.147625 14 H 0.139862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006325 2 C -0.012338 3 C -0.012368 4 C 0.006316 5 C 0.006024 6 C 0.006042 Electronic spatial extent (au): = 510.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4276 Y= -0.0002 Z= -0.0004 Tot= 0.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1727 YY= -34.7570 ZZ= -38.5359 XY= 0.0000 XZ= 0.0000 YZ= -0.4006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0649 ZZ= -2.7140 XY= 0.0000 XZ= 0.0000 YZ= -0.4006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6525 YYY= -0.0007 ZZZ= -0.0004 XYY= 0.6937 XXY= -0.0011 XXZ= -0.0005 XZZ= 2.9745 YZZ= 0.0001 YYZ= -0.0030 XYZ= 0.4066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9751 YYYY= -298.6451 ZZZZ= -58.1419 XXXY= 0.0030 XXXZ= -0.0003 YYYX= -0.0017 YYYZ= -3.7718 ZZZX= -0.0003 ZZZY= 1.5733 XXYY= -104.0397 XXZZ= -65.0901 YYZZ= -66.6039 XXYZ= -2.9519 YYXZ= 0.0004 ZZXY= -0.0005 N-N= 2.183738148899D+02 E-N=-9.765323494389D+02 KE= 2.310712880577D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186317 15.882195 2 O -10.186117 15.887969 3 O -10.180664 15.878405 4 O -10.180661 15.878964 5 O -10.178183 15.878750 6 O -10.177863 15.886295 7 O -0.830326 1.424507 8 O -0.735728 1.479406 9 O -0.735374 1.570443 10 O -0.612208 1.435768 11 O -0.584467 1.399989 12 O -0.500033 0.935350 13 O -0.478317 1.209521 14 O -0.440857 1.000985 15 O -0.418731 1.378070 16 O -0.408690 1.207546 17 O -0.383867 1.203032 18 O -0.363582 1.065295 19 O -0.329074 1.375306 20 O -0.311836 1.340984 21 O -0.300717 1.026198 22 O -0.203245 1.190665 23 V -0.017224 1.267618 24 V 0.088369 1.112423 25 V 0.097597 1.115054 26 V 0.134097 0.915248 27 V 0.136976 1.050450 28 V 0.149965 1.000472 29 V 0.168564 1.266105 30 V 0.174844 1.226572 31 V 0.194439 1.177275 32 V 0.216027 1.086260 33 V 0.236957 1.438293 34 V 0.262718 1.660835 35 V 0.266422 1.448044 36 V 0.347011 1.431900 37 V 0.425270 1.886832 38 V 0.487084 1.512803 39 V 0.501668 1.713402 40 V 0.528904 1.953516 41 V 0.547208 1.768941 42 V 0.584246 2.162193 43 V 0.588226 1.974793 44 V 0.608569 2.151806 45 V 0.610818 2.059476 46 V 0.637001 2.108723 47 V 0.648298 2.477487 48 V 0.656144 2.009090 49 V 0.660843 2.312835 50 V 0.716865 2.239047 51 V 0.732886 2.198575 52 V 0.767239 2.558115 53 V 0.832918 2.604841 54 V 0.852467 2.738911 55 V 0.856937 2.494158 56 V 0.867479 2.719599 57 V 0.876754 2.633485 58 V 0.907068 2.702617 59 V 0.910144 2.464652 60 V 0.938440 2.609151 61 V 0.944771 2.675936 62 V 0.968018 2.497594 63 V 1.046765 2.081397 64 V 1.061013 2.260854 65 V 1.076466 2.200244 66 V 1.168385 2.278715 67 V 1.235491 2.286447 68 V 1.347724 2.475524 69 V 1.365462 2.406448 70 V 1.411501 2.460196 71 V 1.495086 2.629093 72 V 1.515412 2.708988 73 V 1.583124 2.714360 74 V 1.620770 2.787034 75 V 1.724129 3.066696 76 V 1.752830 2.803116 77 V 1.851440 3.071352 78 V 1.872418 3.152906 79 V 1.875264 3.142464 80 V 1.932608 3.326801 81 V 1.962258 3.505197 82 V 2.009124 3.468441 83 V 2.042933 3.295371 84 V 2.064035 3.407128 85 V 2.166093 3.491767 86 V 2.196615 3.569895 87 V 2.218094 3.541010 88 V 2.239630 3.489105 89 V 2.338442 3.661768 90 V 2.361656 3.714696 91 V 2.394889 3.749334 92 V 2.512815 3.905893 93 V 2.540074 4.147712 94 V 2.567675 3.887350 95 V 2.618686 4.105510 96 V 2.678671 4.283512 97 V 2.691453 4.612074 98 V 2.749224 4.433970 99 V 2.960367 4.843848 100 V 3.200533 4.950242 101 V 4.094902 10.158862 102 V 4.165721 10.207398 103 V 4.171285 10.224758 104 V 4.363661 10.191199 105 V 4.390845 10.253138 106 V 4.620359 10.358562 Total kinetic energy from orbitals= 2.310712880577D+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 0.001486160 -0.004614926 -0.003888308 2 6 -0.008408599 -0.000077422 0.004570503 3 6 -0.008388160 0.000098900 -0.004645158 4 6 0.001476806 0.004583363 0.003911176 5 6 -0.001059583 -0.000052345 0.001541400 6 6 -0.001106956 0.000061469 -0.001538409 7 1 0.004406368 -0.001351029 0.000339175 8 1 0.004460026 0.002294445 0.004596374 9 1 0.000444780 -0.000084390 0.005067888 10 1 0.004389048 0.001348272 -0.000357095 11 1 -0.001307508 0.003295689 -0.000420563 12 1 -0.001284353 -0.003296430 0.000418435 13 1 0.000435554 0.000076081 -0.005018498 14 1 0.004456418 -0.002281677 -0.004576920 ------------------------------------------------------------------- Cartesian Forces: Max 0.008408599 RMS 0.003378247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006636750 RMS 0.002402000 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09485 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27769 0.31022 0.31651 Eigenvalues --- 0.32381 0.32390 0.32885 0.32889 0.35137 Eigenvalues --- 0.35142 0.35177 0.35177 0.35490 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.17076079D-03 EMin= 5.33449859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02487952 RMS(Int)= 0.00052641 Iteration 2 RMS(Cart)= 0.00054657 RMS(Int)= 0.00025798 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83797 0.00595 0.00000 0.01767 0.01766 2.85563 R2 2.53654 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R3 2.05389 0.00117 0.00000 0.00332 0.00332 2.05721 R4 2.91131 0.00334 0.00000 0.01034 0.01015 2.92146 R5 2.09254 -0.00664 0.00000 -0.02005 -0.02005 2.07249 R6 2.10136 -0.00496 0.00000 -0.01521 -0.01521 2.08614 R7 2.83808 0.00592 0.00000 0.01756 0.01756 2.85564 R8 2.10153 -0.00501 0.00000 -0.01537 -0.01537 2.08615 R9 2.09247 -0.00662 0.00000 -0.01999 -0.01999 2.07248 R10 2.53654 -0.00177 0.00000 -0.00273 -0.00266 2.53388 R11 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R12 2.76785 0.00397 0.00000 0.01210 0.01218 2.78003 R13 2.05453 0.00024 0.00000 0.00068 0.00068 2.05520 R14 2.05446 0.00026 0.00000 0.00074 0.00074 2.05520 A1 2.12775 -0.00197 0.00000 -0.01440 -0.01469 2.11306 A2 2.01876 0.00547 0.00000 0.03442 0.03418 2.05294 A3 2.13624 -0.00351 0.00000 -0.02111 -0.02126 2.11498 A4 1.97869 0.00001 0.00000 -0.00631 -0.00684 1.97186 A5 1.92578 -0.00071 0.00000 -0.00311 -0.00311 1.92268 A6 1.88451 0.00056 0.00000 0.00736 0.00771 1.89222 A7 1.90947 0.00068 0.00000 0.00602 0.00633 1.91580 A8 1.91231 0.00014 0.00000 0.00590 0.00588 1.91819 A9 1.84838 -0.00074 0.00000 -0.01008 -0.01016 1.83822 A10 1.97868 0.00002 0.00000 -0.00630 -0.00683 1.97185 A11 1.91225 0.00014 0.00000 0.00589 0.00587 1.91812 A12 1.90952 0.00068 0.00000 0.00604 0.00634 1.91586 A13 1.88442 0.00056 0.00000 0.00742 0.00777 1.89218 A14 1.92595 -0.00072 0.00000 -0.00323 -0.00322 1.92273 A15 1.84832 -0.00073 0.00000 -0.01003 -0.01010 1.83822 A16 2.12763 -0.00196 0.00000 -0.01433 -0.01462 2.11301 A17 2.01899 0.00544 0.00000 0.03426 0.03402 2.05301 A18 2.13613 -0.00350 0.00000 -0.02102 -0.02118 2.11495 A19 2.10509 0.00166 0.00000 0.00529 0.00517 2.11027 A20 2.13626 -0.00443 0.00000 -0.02479 -0.02493 2.11134 A21 2.04183 0.00277 0.00000 0.01957 0.01942 2.06125 A22 2.10498 0.00168 0.00000 0.00537 0.00524 2.11022 A23 2.13624 -0.00442 0.00000 -0.02477 -0.02490 2.11134 A24 2.04196 0.00275 0.00000 0.01946 0.01932 2.06129 D1 0.40837 0.00057 0.00000 0.03979 0.03973 0.44810 D2 2.55697 0.00093 0.00000 0.04074 0.04073 2.59770 D3 -1.71368 -0.00001 0.00000 0.03120 0.03128 -1.68240 D4 -2.76444 -0.00020 0.00000 0.00077 0.00035 -2.76409 D5 -0.61584 0.00016 0.00000 0.00172 0.00135 -0.61449 D6 1.39669 -0.00078 0.00000 -0.00783 -0.00810 1.38859 D7 -0.02745 0.00015 0.00000 0.00118 0.00130 -0.02615 D8 3.11642 -0.00057 0.00000 -0.03000 -0.02940 3.08702 D9 -3.13571 0.00081 0.00000 0.04184 0.04108 -3.09463 D10 0.00816 0.00009 0.00000 0.01066 0.01039 0.01855 D11 -0.56941 -0.00121 0.00000 -0.06018 -0.06046 -0.62987 D12 1.53684 -0.00038 0.00000 -0.05071 -0.05093 1.48591 D13 -2.72720 -0.00080 0.00000 -0.05605 -0.05617 -2.78337 D14 -2.72697 -0.00081 0.00000 -0.05618 -0.05631 -2.78327 D15 -0.62072 0.00002 0.00000 -0.04672 -0.04678 -0.66750 D16 1.39843 -0.00040 0.00000 -0.05206 -0.05202 1.34641 D17 1.53700 -0.00039 0.00000 -0.05078 -0.05100 1.48600 D18 -2.63994 0.00044 0.00000 -0.04132 -0.04148 -2.68141 D19 -0.62079 0.00002 0.00000 -0.04665 -0.04672 -0.66751 D20 0.40863 0.00057 0.00000 0.03978 0.03972 0.44835 D21 -2.76384 -0.00020 0.00000 0.00042 0.00001 -2.76383 D22 -1.71328 -0.00001 0.00000 0.03115 0.03123 -1.68205 D23 1.39744 -0.00078 0.00000 -0.00820 -0.00848 1.38896 D24 2.55740 0.00094 0.00000 0.04066 0.04065 2.59805 D25 -0.61507 0.00016 0.00000 0.00131 0.00094 -0.61412 D26 -0.02772 0.00015 0.00000 0.00120 0.00131 -0.02641 D27 3.11645 -0.00057 0.00000 -0.03015 -0.02955 3.08691 D28 -3.13636 0.00082 0.00000 0.04222 0.04146 -3.09490 D29 0.00782 0.00010 0.00000 0.01087 0.01060 0.01841 D30 -0.18544 -0.00066 0.00000 -0.02450 -0.02476 -0.21020 D31 2.95400 0.00001 0.00000 0.00499 0.00501 2.95901 D32 2.95371 0.00002 0.00000 0.00514 0.00517 2.95888 D33 -0.19004 0.00068 0.00000 0.03463 0.03495 -0.15509 Item Value Threshold Converged? Maximum Force 0.006637 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089849 0.001800 NO RMS Displacement 0.025014 0.001200 NO Predicted change in Energy=-1.136418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116780 -1.427655 -0.071327 2 6 0 -1.205989 -0.747662 0.195915 3 6 0 -1.205863 0.747821 -0.195951 4 6 0 0.116971 1.427627 0.071468 5 6 0 1.261030 0.728819 0.098640 6 6 0 1.260941 -0.729020 -0.098636 7 1 0 0.115630 -2.511476 -0.173505 8 1 0 -2.012877 -1.269525 -0.332648 9 1 0 -1.442476 0.855149 -1.268887 10 1 0 0.116002 2.511417 0.173906 11 1 0 2.217540 1.226438 0.240997 12 1 0 2.217371 -1.226792 -0.240971 13 1 0 -1.442844 -0.855036 1.268787 14 1 0 -2.012792 1.269827 0.332396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511135 0.000000 3 C 2.549042 1.545972 0.000000 4 C 2.858850 2.549038 1.511138 0.000000 5 C 2.447158 2.876742 2.484493 1.340873 0.000000 6 C 1.340874 2.484523 2.876744 2.447188 1.471127 7 H 1.088627 2.234768 3.517082 3.946713 3.447538 8 H 2.151449 1.096716 2.177072 3.460374 3.859774 9 H 3.012743 2.184164 1.103946 2.134515 3.032331 10 H 3.946699 3.517065 2.234814 1.088622 2.120002 11 H 3.399258 3.952172 3.484206 2.116981 1.087567 12 H 2.116980 3.484226 3.952171 3.399299 2.203257 13 H 2.134532 1.103940 2.184209 3.012830 3.344963 14 H 3.460416 2.177113 1.096711 2.151482 3.326445 6 7 8 9 10 6 C 0.000000 7 H 2.120022 0.000000 8 H 3.326379 2.469476 0.000000 9 H 3.344779 3.868038 2.390845 0.000000 10 H 3.447550 5.034893 4.368552 2.693275 0.000000 11 H 2.203236 4.308346 4.945233 3.976597 2.464170 12 H 1.087563 2.464199 4.231457 4.334232 4.308374 13 H 3.032520 2.693110 1.749667 3.060150 3.868045 14 H 3.859858 4.368566 2.624994 1.749664 2.469499 11 12 13 14 11 H 0.000000 12 H 2.500127 0.000000 13 H 4.334432 3.976776 0.000000 14 H 4.231541 4.945314 2.390964 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121031 -1.428201 0.058931 2 6 0 1.201798 -0.746034 -0.202408 3 6 0 1.201817 0.745987 0.202444 4 6 0 -0.120958 1.428215 -0.059036 5 6 0 -1.265082 0.729777 -0.092265 6 6 0 -1.265127 -0.729723 0.092329 7 1 0 -0.119981 -2.512869 0.151684 8 1 0 2.008645 -1.272547 0.321586 9 1 0 1.438454 0.843961 1.276268 10 1 0 -0.119889 2.512855 -0.152049 11 1 0 -2.221548 1.228704 -0.230276 12 1 0 -2.221600 -1.228624 0.230347 13 1 0 1.438628 -0.844098 -1.276177 14 1 0 2.008787 1.272491 -0.321357 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297075 5.0254242 2.6430419 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1128431344 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001403 0.000000 0.000046 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066918. 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) = -233.418607842 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 -0.001759511 -0.000965194 -0.000036514 2 6 -0.000713882 0.000847616 0.000506216 3 6 -0.000709158 -0.000845749 -0.000512271 4 6 -0.001756836 0.000957437 0.000035801 5 6 0.001307081 -0.002734835 -0.001199342 6 6 0.001294872 0.002737501 0.001200942 7 1 0.000939101 0.000384956 -0.000533826 8 1 -0.000364500 0.000382235 -0.000021717 9 1 0.000785093 -0.000560832 0.000213421 10 1 0.000935315 -0.000382183 0.000528088 11 1 -0.000189899 0.000491824 0.000209365 12 1 -0.000187517 -0.000491358 -0.000206883 13 1 0.000785391 0.000562175 -0.000209604 14 1 -0.000365551 -0.000383594 0.000026323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737501 RMS 0.000951283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056687 RMS 0.000496166 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5902D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02069 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09466 0.09519 0.09756 0.12182 Eigenvalues --- 0.13973 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21217 0.21999 0.28139 0.30902 0.31012 Eigenvalues --- 0.32242 0.32386 0.32887 0.33072 0.35136 Eigenvalues --- 0.35141 0.35177 0.35193 0.37439 0.53757 Eigenvalues --- 0.56291 RFO step: Lambda=-2.37851041D-04 EMin= 5.04900417D-03 Quartic linear search produced a step of 0.10441. Iteration 1 RMS(Cart)= 0.02042676 RMS(Int)= 0.00023838 Iteration 2 RMS(Cart)= 0.00026623 RMS(Int)= 0.00007468 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 0.00044 0.00184 0.00088 0.00270 2.85833 R2 2.53388 0.00108 -0.00028 0.00239 0.00215 2.53604 R3 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R4 2.92146 -0.00141 0.00106 -0.00657 -0.00559 2.91587 R5 2.07249 0.00010 -0.00209 0.00058 -0.00152 2.07098 R6 2.08614 -0.00043 -0.00159 -0.00126 -0.00285 2.08330 R7 2.85564 0.00044 0.00183 0.00088 0.00269 2.85833 R8 2.08615 -0.00043 -0.00160 -0.00127 -0.00287 2.08328 R9 2.07248 0.00010 -0.00209 0.00058 -0.00150 2.07098 R10 2.53388 0.00108 -0.00028 0.00239 0.00215 2.53604 R11 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05646 R12 2.78003 -0.00206 0.00127 -0.00558 -0.00425 2.77578 R13 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 2.11306 0.00010 -0.00153 -0.00221 -0.00390 2.10916 A2 2.05294 0.00099 0.00357 0.00782 0.01142 2.06435 A3 2.11498 -0.00108 -0.00222 -0.00564 -0.00781 2.10716 A4 1.97186 -0.00008 -0.00071 -0.00600 -0.00701 1.96485 A5 1.92268 0.00034 -0.00032 0.00655 0.00630 1.92898 A6 1.89222 0.00001 0.00081 -0.00153 -0.00065 1.89157 A7 1.91580 -0.00041 0.00066 -0.00195 -0.00116 1.91464 A8 1.91819 -0.00011 0.00061 -0.00211 -0.00146 1.91673 A9 1.83822 0.00028 -0.00106 0.00587 0.00477 1.84299 A10 1.97185 -0.00007 -0.00071 -0.00598 -0.00699 1.96486 A11 1.91812 -0.00011 0.00061 -0.00209 -0.00145 1.91668 A12 1.91586 -0.00042 0.00066 -0.00199 -0.00120 1.91466 A13 1.89218 0.00001 0.00081 -0.00152 -0.00063 1.89155 A14 1.92273 0.00034 -0.00034 0.00653 0.00627 1.92900 A15 1.83822 0.00028 -0.00105 0.00588 0.00478 1.84300 A16 2.11301 0.00010 -0.00153 -0.00218 -0.00387 2.10915 A17 2.05301 0.00098 0.00355 0.00778 0.01136 2.06437 A18 2.11495 -0.00108 -0.00221 -0.00562 -0.00779 2.10717 A19 2.11027 -0.00007 0.00054 -0.00132 -0.00084 2.10943 A20 2.11134 -0.00052 -0.00260 -0.00274 -0.00534 2.10600 A21 2.06125 0.00059 0.00203 0.00428 0.00631 2.06756 A22 2.11022 -0.00006 0.00055 -0.00128 -0.00080 2.10942 A23 2.11134 -0.00052 -0.00260 -0.00274 -0.00534 2.10600 A24 2.06129 0.00058 0.00202 0.00425 0.00627 2.06756 D1 0.44810 0.00024 0.00415 0.02756 0.03168 0.47978 D2 2.59770 -0.00010 0.00425 0.02561 0.02983 2.62753 D3 -1.68240 0.00042 0.00327 0.03527 0.03856 -1.64384 D4 -2.76409 0.00026 0.00004 0.02680 0.02677 -2.73732 D5 -0.61449 -0.00008 0.00014 0.02486 0.02492 -0.58958 D6 1.38859 0.00044 -0.00085 0.03452 0.03365 1.42224 D7 -0.02615 -0.00010 0.00014 -0.00976 -0.00959 -0.03575 D8 3.08702 0.00011 -0.00307 -0.00009 -0.00309 3.08393 D9 -3.09463 -0.00021 0.00429 -0.00953 -0.00534 -3.09997 D10 0.01855 0.00001 0.00108 0.00014 0.00116 0.01970 D11 -0.62987 -0.00007 -0.00631 -0.03387 -0.04018 -0.67005 D12 1.48591 -0.00019 -0.00532 -0.04138 -0.04673 1.43918 D13 -2.78337 -0.00015 -0.00587 -0.03661 -0.04247 -2.82584 D14 -2.78327 -0.00015 -0.00588 -0.03665 -0.04252 -2.82579 D15 -0.66750 -0.00027 -0.00488 -0.04417 -0.04907 -0.71657 D16 1.34641 -0.00022 -0.00543 -0.03940 -0.04481 1.30160 D17 1.48600 -0.00019 -0.00533 -0.04142 -0.04677 1.43923 D18 -2.68141 -0.00031 -0.00433 -0.04893 -0.05332 -2.73473 D19 -0.66751 -0.00027 -0.00488 -0.04417 -0.04906 -0.71657 D20 0.44835 0.00024 0.00415 0.02740 0.03152 0.47987 D21 -2.76383 0.00026 0.00000 0.02669 0.02662 -2.73721 D22 -1.68205 0.00042 0.00326 0.03507 0.03836 -1.64369 D23 1.38896 0.00044 -0.00089 0.03436 0.03345 1.42241 D24 2.59805 -0.00010 0.00424 0.02541 0.02962 2.62767 D25 -0.61412 -0.00008 0.00010 0.02469 0.02471 -0.58942 D26 -0.02641 -0.00010 0.00014 -0.00959 -0.00943 -0.03583 D27 3.08691 0.00012 -0.00308 0.00003 -0.00299 3.08392 D28 -3.09490 -0.00021 0.00433 -0.00940 -0.00518 -3.10008 D29 0.01841 0.00001 0.00111 0.00022 0.00126 0.01967 D30 -0.21020 0.00021 -0.00259 0.00019 -0.00240 -0.21260 D31 2.95901 0.00001 0.00052 -0.00910 -0.00857 2.95044 D32 2.95888 0.00001 0.00054 -0.00905 -0.00851 2.95037 D33 -0.15509 -0.00018 0.00365 -0.01834 -0.01469 -0.16978 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.067171 0.001800 NO RMS Displacement 0.020471 0.001200 NO Predicted change in Energy=-1.319349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112341 -1.425816 -0.080641 2 6 0 -1.206612 -0.743304 0.206392 3 6 0 -1.206478 0.743458 -0.206436 4 6 0 0.112546 1.425778 0.080713 5 6 0 1.257994 0.726923 0.104135 6 6 0 1.257890 -0.727128 -0.104060 7 1 0 0.118424 -2.507829 -0.196690 8 1 0 -2.027488 -1.266449 -0.297103 9 1 0 -1.415932 0.831836 -1.285166 10 1 0 0.118776 2.507777 0.196862 11 1 0 2.210848 1.228524 0.257909 12 1 0 2.210681 -1.228875 -0.257764 13 1 0 -1.416223 -0.831707 1.285098 14 1 0 -2.027343 1.266743 0.296935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512563 0.000000 3 C 2.541821 1.543012 0.000000 4 C 2.856155 2.541828 1.512561 0.000000 5 C 2.445598 2.871638 2.484019 1.342012 0.000000 6 C 1.342013 2.484031 2.871622 2.445600 1.468880 7 H 1.088235 2.243155 3.510887 3.943380 3.442780 8 H 2.156645 1.095913 2.173017 3.459852 3.863795 9 H 2.980518 2.179364 1.102425 2.134160 3.015136 10 H 3.943375 3.510879 2.243162 1.088234 2.116094 11 H 3.400569 3.945857 3.482675 2.114989 1.087741 12 H 2.114992 3.482687 3.945847 3.400576 2.205387 13 H 2.134179 1.102433 2.179407 2.980590 3.312920 14 H 3.459868 2.173036 1.095915 2.156657 3.334968 6 7 8 9 10 6 C 0.000000 7 H 2.116095 0.000000 8 H 3.334942 2.481138 0.000000 9 H 3.312809 3.833066 2.398556 0.000000 10 H 3.442782 5.031023 4.369810 2.713028 0.000000 11 H 2.205385 4.306417 4.949386 3.961310 2.452954 12 H 1.087743 2.452956 4.238518 4.295859 4.306428 13 H 3.015225 2.712973 1.751001 3.061639 3.833098 14 H 3.863816 4.369826 2.601912 1.751003 2.481130 11 12 13 14 11 H 0.000000 12 H 2.510921 0.000000 13 H 4.295965 3.961389 0.000000 14 H 4.238543 4.949409 2.398630 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118177 -1.426732 0.062355 2 6 0 1.200710 -0.740480 -0.215932 3 6 0 1.200463 0.740860 0.215944 4 6 0 -0.118627 1.426698 -0.062389 5 6 0 -1.264016 0.728104 -0.094746 6 6 0 -1.263784 -0.728499 0.094770 7 1 0 -0.124166 -2.510146 0.164507 8 1 0 2.021645 -1.269975 0.280785 9 1 0 1.409940 0.815404 1.295714 10 1 0 -0.124952 2.510098 -0.164641 11 1 0 -2.216918 1.231556 -0.242044 12 1 0 -2.216528 -1.232258 0.242048 13 1 0 1.410298 -0.815015 -1.295689 14 1 0 2.021269 1.270632 -0.280693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415224 5.0269301 2.6530373 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2649984393 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001356 -0.000003 -0.000090 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066918. 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) = -233.418798330 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 -0.000971800 -0.000334113 0.000306541 2 6 0.000491090 0.000203163 -0.000559996 3 6 0.000490833 -0.000204652 0.000563777 4 6 -0.000970835 0.000333012 -0.000305407 5 6 0.000601719 -0.001280989 -0.000247540 6 6 0.000602449 0.001281020 0.000249060 7 1 0.000000083 0.000165778 -0.000302035 8 1 -0.000450800 -0.000178518 -0.000159168 9 1 0.000337641 -0.000337929 -0.000645200 10 1 -0.000000127 -0.000164802 0.000300066 11 1 -0.000009580 -0.000047874 0.000119287 12 1 -0.000010854 0.000048105 -0.000119252 13 1 0.000339833 0.000340505 0.000640630 14 1 -0.000449653 0.000177294 0.000159238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281020 RMS 0.000480538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034140 RMS 0.000247434 Search for a local minimum. Step number 3 out of a maximum of 81 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 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3993D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02114 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05908 0.09305 0.09441 0.09776 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16176 0.20719 Eigenvalues --- 0.21136 0.21999 0.28054 0.31000 0.31664 Eigenvalues --- 0.32386 0.32865 0.32887 0.34539 0.35139 Eigenvalues --- 0.35147 0.35177 0.35212 0.37835 0.53721 Eigenvalues --- 0.55688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55140688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86231 -0.86231 Iteration 1 RMS(Cart)= 0.03214935 RMS(Int)= 0.00056781 Iteration 2 RMS(Cart)= 0.00064166 RMS(Int)= 0.00018236 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00233 -0.00238 -0.00012 2.85821 R2 2.53604 0.00066 0.00186 0.00105 0.00299 2.53903 R3 2.05647 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R4 2.91587 -0.00050 -0.00482 -0.00040 -0.00540 2.91047 R5 2.07098 0.00050 -0.00131 0.00152 0.00021 2.07118 R6 2.08330 0.00053 -0.00246 0.00293 0.00048 2.08378 R7 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R8 2.08328 0.00054 -0.00248 0.00296 0.00048 2.08376 R9 2.07098 0.00049 -0.00130 0.00151 0.00021 2.07119 R10 2.53604 0.00066 0.00186 0.00105 0.00299 2.53903 R11 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R12 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77161 R13 2.05553 -0.00001 0.00028 -0.00017 0.00011 2.05564 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10916 -0.00003 -0.00336 -0.00352 -0.00729 2.10187 A2 2.06435 0.00007 0.00984 0.00013 0.01017 2.07452 A3 2.10716 -0.00004 -0.00674 0.00361 -0.00292 2.10424 A4 1.96485 0.00004 -0.00604 -0.00400 -0.01081 1.95404 A5 1.92898 0.00000 0.00543 0.00087 0.00654 1.93552 A6 1.89157 0.00004 -0.00056 -0.00025 -0.00067 1.89090 A7 1.91464 -0.00007 -0.00100 0.00309 0.00239 1.91703 A8 1.91673 -0.00017 -0.00126 -0.00168 -0.00286 1.91387 A9 1.84299 0.00017 0.00411 0.00230 0.00631 1.84930 A10 1.96486 0.00004 -0.00603 -0.00402 -0.01080 1.95405 A11 1.91668 -0.00017 -0.00125 -0.00165 -0.00281 1.91387 A12 1.91466 -0.00007 -0.00103 0.00309 0.00236 1.91702 A13 1.89155 0.00004 -0.00055 -0.00023 -0.00064 1.89091 A14 1.92900 0.00000 0.00541 0.00086 0.00651 1.93550 A15 1.84300 0.00017 0.00412 0.00229 0.00630 1.84930 A16 2.10915 -0.00003 -0.00333 -0.00352 -0.00726 2.10188 A17 2.06437 0.00007 0.00979 0.00013 0.01012 2.07449 A18 2.10717 -0.00003 -0.00672 0.00361 -0.00290 2.10426 A19 2.10943 -0.00005 -0.00073 -0.00101 -0.00192 2.10750 A20 2.10600 0.00005 -0.00460 0.00160 -0.00291 2.10309 A21 2.06756 0.00000 0.00544 -0.00072 0.00481 2.07237 A22 2.10942 -0.00005 -0.00069 -0.00102 -0.00190 2.10753 A23 2.10600 0.00005 -0.00460 0.00160 -0.00292 2.10308 A24 2.06756 0.00000 0.00541 -0.00071 0.00479 2.07235 D1 0.47978 0.00007 0.02732 0.01548 0.04270 0.52248 D2 2.62753 0.00000 0.02572 0.01727 0.04285 2.67038 D3 -1.64384 0.00023 0.03325 0.02036 0.05363 -1.59021 D4 -2.73732 0.00014 0.02308 0.01892 0.04193 -2.69539 D5 -0.58958 0.00008 0.02149 0.02071 0.04208 -0.54749 D6 1.42224 0.00031 0.02902 0.02380 0.05287 1.47511 D7 -0.03575 0.00006 -0.00827 0.00731 -0.00095 -0.03670 D8 3.08393 0.00007 -0.00267 0.00041 -0.00222 3.08171 D9 -3.09997 -0.00003 -0.00461 0.00395 -0.00073 -3.10071 D10 0.01970 -0.00002 0.00100 -0.00295 -0.00200 0.01771 D11 -0.67005 -0.00012 -0.03465 -0.02682 -0.06142 -0.73147 D12 1.43918 -0.00017 -0.04029 -0.03095 -0.07128 1.36790 D13 -2.82584 -0.00010 -0.03662 -0.02737 -0.06393 -2.88977 D14 -2.82579 -0.00010 -0.03667 -0.02740 -0.06400 -2.88980 D15 -0.71657 -0.00014 -0.04231 -0.03154 -0.07386 -0.79043 D16 1.30160 -0.00007 -0.03864 -0.02795 -0.06651 1.23509 D17 1.43923 -0.00017 -0.04033 -0.03098 -0.07135 1.36788 D18 -2.73473 -0.00021 -0.04598 -0.03512 -0.08121 -2.81594 D19 -0.71657 -0.00014 -0.04230 -0.03154 -0.07386 -0.79042 D20 0.47987 0.00007 0.02718 0.01549 0.04257 0.52245 D21 -2.73721 0.00014 0.02295 0.01888 0.04176 -2.69545 D22 -1.64369 0.00023 0.03308 0.02034 0.05343 -1.59025 D23 1.42241 0.00031 0.02885 0.02372 0.05262 1.47503 D24 2.62767 0.00000 0.02554 0.01726 0.04266 2.67033 D25 -0.58942 0.00008 0.02131 0.02065 0.04185 -0.54757 D26 -0.03583 0.00006 -0.00813 0.00729 -0.00083 -0.03666 D27 3.08392 0.00007 -0.00258 0.00034 -0.00220 3.08172 D28 -3.10008 -0.00002 -0.00447 0.00398 -0.00056 -3.10064 D29 0.01967 -0.00002 0.00108 -0.00297 -0.00193 0.01774 D30 -0.21260 -0.00007 -0.00207 -0.02021 -0.02219 -0.23478 D31 2.95044 -0.00008 -0.00739 -0.01349 -0.02085 2.92959 D32 2.95037 -0.00008 -0.00734 -0.01344 -0.02074 2.92962 D33 -0.16978 -0.00009 -0.01267 -0.00672 -0.01941 -0.18919 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.106297 0.001800 NO RMS Displacement 0.032274 0.001200 NO Predicted change in Energy=-9.312277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105319 -1.423722 -0.093517 2 6 0 -1.204636 -0.737030 0.222906 3 6 0 -1.204501 0.737175 -0.222961 4 6 0 0.105529 1.423671 0.093550 5 6 0 1.252207 0.723800 0.117300 6 6 0 1.252099 -0.724015 -0.117139 7 1 0 0.112870 -2.503001 -0.230134 8 1 0 -2.045233 -1.265795 -0.240853 9 1 0 -1.372806 0.795583 -1.311155 10 1 0 0.113206 2.502959 0.230098 11 1 0 2.201790 1.225617 0.289870 12 1 0 2.201628 -1.225967 -0.289638 13 1 0 -1.373009 -0.795416 1.311097 14 1 0 -2.045038 1.266073 0.240761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512498 0.000000 3 C 2.530190 1.540155 0.000000 4 C 2.853531 2.530197 1.512494 0.000000 5 C 2.443695 2.860289 2.480196 1.343597 0.000000 6 C 1.343596 2.480191 2.860273 2.443679 1.466673 7 H 1.087917 2.249381 3.497750 3.939997 3.439628 8 H 2.161371 1.096024 2.172335 3.459889 3.867799 9 H 2.931350 2.174977 1.102680 2.133815 2.989369 10 H 3.940001 3.497754 2.249357 1.087918 2.115527 11 H 3.400172 3.931946 3.479136 2.114728 1.087800 12 H 2.114729 3.479137 3.931932 3.400154 2.206489 13 H 2.133814 1.102687 2.174986 2.931355 3.259590 14 H 3.459880 2.172329 1.096026 2.161353 3.343819 6 7 8 9 10 6 C 0.000000 7 H 2.115514 0.000000 8 H 3.343835 2.487609 0.000000 9 H 3.259599 3.775777 2.418054 0.000000 10 H 3.439624 5.027071 4.368542 2.738399 0.000000 11 H 2.206498 4.305413 4.952373 3.940298 2.448951 12 H 1.087803 2.448931 4.247327 4.231636 4.305406 13 H 2.989339 2.738443 1.755474 3.067162 3.775800 14 H 3.867771 4.368549 2.577267 1.755477 2.487572 11 12 13 14 11 H 0.000000 12 H 2.519146 0.000000 13 H 4.231627 3.940273 0.000000 14 H 4.247304 4.952348 2.418052 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113631 -1.425277 0.065569 2 6 0 1.196260 -0.732407 -0.237366 3 6 0 1.196037 0.732759 0.237361 4 6 0 -0.114058 1.425240 -0.065552 5 6 0 -1.260685 0.725885 -0.102990 6 6 0 -1.260461 -0.726254 0.102975 7 1 0 -0.121095 -2.507031 0.180968 8 1 0 2.036917 -1.270114 0.215884 9 1 0 1.364387 0.769801 1.326485 10 1 0 -0.121820 2.507000 -0.180882 11 1 0 -2.210313 1.230923 -0.265632 12 1 0 -2.209945 -1.231568 0.265627 13 1 0 1.364588 -0.769403 -1.326501 14 1 0 2.036514 1.270722 -0.215923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0530196 5.0397442 2.6714674 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5278412277 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002205 -0.000003 0.000005 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066918. 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) = -233.418898392 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 0.000405884 0.000269646 0.000307101 2 6 0.000405858 -0.000132481 -0.000857572 3 6 0.000402007 0.000130448 0.000863308 4 6 0.000406320 -0.000266585 -0.000308344 5 6 -0.000209912 0.000504379 -0.000095795 6 6 -0.000202632 -0.000505440 0.000095092 7 1 -0.000470983 0.000027379 -0.000110674 8 1 -0.000154163 -0.000229217 -0.000065967 9 1 -0.000129319 -0.000194144 -0.000525339 10 1 -0.000468705 -0.000028131 0.000112478 11 1 0.000150474 -0.000381313 0.000091723 12 1 0.000148360 0.000381255 -0.000091639 13 1 -0.000129065 0.000195634 0.000521713 14 1 -0.000154124 0.000228570 0.000063914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863308 RMS 0.000336518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527218 RMS 0.000192141 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -1.00D-04 DEPred=-9.31D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 9.0806D-01 8.0673D-01 Trust test= 1.07D+00 RLast= 2.69D-01 DXMaxT set to 8.07D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02111 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05991 0.09109 0.09332 0.09745 0.12026 Eigenvalues --- 0.15949 0.15963 0.15997 0.17849 0.20516 Eigenvalues --- 0.21006 0.21999 0.27905 0.30977 0.31597 Eigenvalues --- 0.32386 0.32887 0.32918 0.35090 0.35139 Eigenvalues --- 0.35177 0.35183 0.35461 0.37387 0.53661 Eigenvalues --- 0.55672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.73095772D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19504 -0.49091 0.29587 Iteration 1 RMS(Cart)= 0.00249167 RMS(Int)= 0.00004352 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00004312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85821 -0.00026 -0.00082 0.00044 -0.00036 2.85784 R2 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.91047 -0.00015 0.00060 -0.00131 -0.00066 2.90981 R5 2.07118 0.00026 0.00049 -0.00001 0.00048 2.07167 R6 2.08378 0.00052 0.00094 0.00044 0.00137 2.08515 R7 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R8 2.08376 0.00053 0.00094 0.00044 0.00138 2.08514 R9 2.07119 0.00026 0.00049 0.00000 0.00048 2.07167 R10 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R11 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R12 2.77161 0.00007 0.00044 -0.00011 0.00028 2.77189 R13 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10187 0.00001 -0.00027 0.00034 0.00016 2.10203 A2 2.07452 -0.00046 -0.00140 -0.00105 -0.00250 2.07202 A3 2.10424 0.00045 0.00174 0.00103 0.00272 2.10696 A4 1.95404 0.00005 -0.00003 -0.00012 0.00003 1.95407 A5 1.93552 -0.00006 -0.00059 0.00045 -0.00019 1.93533 A6 1.89090 0.00009 0.00006 0.00109 0.00113 1.89202 A7 1.91703 0.00008 0.00081 0.00045 0.00119 1.91822 A8 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91167 A9 1.84930 0.00002 -0.00018 0.00015 0.00000 1.84930 A10 1.95405 0.00005 -0.00004 -0.00012 0.00002 1.95407 A11 1.91387 -0.00018 -0.00012 -0.00205 -0.00220 1.91167 A12 1.91702 0.00008 0.00081 0.00046 0.00120 1.91822 A13 1.89091 0.00009 0.00006 0.00108 0.00111 1.89202 A14 1.93550 -0.00006 -0.00059 0.00047 -0.00018 1.93532 A15 1.84930 0.00002 -0.00018 0.00015 -0.00001 1.84930 A16 2.10188 0.00001 -0.00027 0.00034 0.00015 2.10204 A17 2.07449 -0.00046 -0.00139 -0.00104 -0.00248 2.07200 A18 2.10426 0.00045 0.00174 0.00102 0.00270 2.10697 A19 2.10750 -0.00004 -0.00013 -0.00016 -0.00026 2.10725 A20 2.10309 0.00043 0.00101 0.00160 0.00260 2.10569 A21 2.07237 -0.00039 -0.00093 -0.00133 -0.00228 2.07009 A22 2.10753 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A23 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A24 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 D1 0.52248 -0.00006 -0.00105 0.00069 -0.00035 0.52214 D2 2.67038 0.00004 -0.00047 0.00152 0.00108 2.67146 D3 -1.59021 0.00008 -0.00095 0.00259 0.00163 -1.58857 D4 -2.69539 0.00003 0.00026 0.00533 0.00559 -2.68980 D5 -0.54749 0.00012 0.00084 0.00616 0.00702 -0.54047 D6 1.47511 0.00017 0.00035 0.00724 0.00757 1.48268 D7 -0.03670 0.00003 0.00265 -0.00150 0.00114 -0.03556 D8 3.08171 0.00006 0.00048 0.00397 0.00445 3.08616 D9 -3.10071 -0.00001 0.00144 -0.00613 -0.00468 -3.10539 D10 0.01771 0.00002 -0.00073 -0.00066 -0.00138 0.01633 D11 -0.73147 0.00004 -0.00009 0.00005 -0.00007 -0.73154 D12 1.36790 0.00005 -0.00008 -0.00006 -0.00014 1.36776 D13 -2.88977 0.00002 0.00010 -0.00080 -0.00073 -2.89050 D14 -2.88980 0.00002 0.00010 -0.00078 -0.00071 -2.89050 D15 -0.79043 0.00004 0.00011 -0.00089 -0.00078 -0.79120 D16 1.23509 0.00000 0.00029 -0.00163 -0.00136 1.23372 D17 1.36788 0.00005 -0.00008 -0.00005 -0.00012 1.36776 D18 -2.81594 0.00007 -0.00006 -0.00015 -0.00019 -2.81613 D19 -0.79042 0.00004 0.00011 -0.00089 -0.00078 -0.79120 D20 0.52245 -0.00006 -0.00102 0.00068 -0.00033 0.52211 D21 -2.69545 0.00003 0.00027 0.00535 0.00563 -2.68982 D22 -1.59025 0.00008 -0.00093 0.00259 0.00165 -1.58860 D23 1.47503 0.00017 0.00037 0.00727 0.00762 1.48265 D24 2.67033 0.00004 -0.00044 0.00152 0.00111 2.67143 D25 -0.54757 0.00013 0.00085 0.00620 0.00707 -0.54050 D26 -0.03666 0.00003 0.00263 -0.00149 0.00113 -0.03553 D27 3.08172 0.00006 0.00046 0.00400 0.00446 3.08618 D28 -3.10064 -0.00001 0.00142 -0.00616 -0.00473 -3.10536 D29 0.01774 0.00002 -0.00075 -0.00066 -0.00140 0.01635 D30 -0.23478 -0.00002 -0.00362 0.00211 -0.00154 -0.23632 D31 2.92959 -0.00006 -0.00153 -0.00331 -0.00484 2.92475 D32 2.92962 -0.00006 -0.00153 -0.00333 -0.00487 2.92476 D33 -0.18919 -0.00010 0.00056 -0.00874 -0.00817 -0.19736 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007052 0.001800 NO RMS Displacement 0.002494 0.001200 NO Predicted change in Energy=-7.200876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105707 -1.423596 -0.092282 2 6 0 -1.204051 -0.736663 0.223514 3 6 0 -1.203924 0.736810 -0.223568 4 6 0 0.105912 1.423548 0.092317 5 6 0 1.252564 0.723899 0.117146 6 6 0 1.252463 -0.724115 -0.117004 7 1 0 0.109627 -2.502391 -0.232677 8 1 0 -2.044882 -1.266908 -0.238733 9 1 0 -1.372369 0.791861 -1.312656 10 1 0 0.109973 2.502346 0.232686 11 1 0 2.202921 1.222954 0.293203 12 1 0 2.202763 -1.223309 -0.292981 13 1 0 -1.372575 -0.791684 1.312592 14 1 0 -2.044706 1.267181 0.238628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512306 0.000000 3 C 2.529768 1.539807 0.000000 4 C 2.853123 2.529768 1.512304 0.000000 5 C 2.443538 2.859984 2.480038 1.343479 0.000000 6 C 1.343479 2.480035 2.859982 2.443533 1.466823 7 H 1.087898 2.247589 3.495414 3.939369 3.440584 8 H 2.161257 1.096280 2.173092 3.460356 3.868218 9 H 2.929551 2.173599 1.103411 2.135016 2.989854 10 H 3.939371 3.495414 2.247579 1.087899 2.117011 11 H 3.398696 3.930956 3.479940 2.116138 1.087764 12 H 2.116138 3.479939 3.930955 3.398690 2.205154 13 H 2.135018 1.103412 2.173598 2.929548 3.258441 14 H 3.460355 2.173090 1.096281 2.161253 3.343935 6 7 8 9 10 6 C 0.000000 7 H 2.117007 0.000000 8 H 3.343939 2.483619 0.000000 9 H 3.258452 3.770247 2.417460 0.000000 10 H 3.440583 5.026325 4.367255 2.740653 0.000000 11 H 2.205156 4.305417 4.952394 3.943010 2.453760 12 H 1.087765 2.453753 4.248216 4.228737 4.305415 13 H 2.989839 2.740674 1.756258 3.065867 3.770249 14 H 3.868211 4.367259 2.578659 1.756259 2.483608 11 12 13 14 11 H 0.000000 12 H 2.515515 0.000000 13 H 4.228723 3.942995 0.000000 14 H 4.248208 4.952388 2.417454 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113919 -1.425107 0.064446 2 6 0 1.195873 -0.732217 -0.237909 3 6 0 1.195865 0.732230 0.237905 4 6 0 -0.113937 1.425104 -0.064435 5 6 0 -1.260638 0.726151 -0.102895 6 6 0 -1.260627 -0.726165 0.102889 7 1 0 -0.117908 -2.506440 0.183715 8 1 0 2.036686 -1.271458 0.213845 9 1 0 1.364357 0.765959 1.327854 10 1 0 -0.117930 2.506440 -0.183678 11 1 0 -2.210968 1.228618 -0.269119 12 1 0 -2.210954 -1.228641 0.269109 13 1 0 1.364350 -0.765939 -1.327862 14 1 0 2.036664 1.271482 -0.213865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545941 5.0394474 2.6722065 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5390939439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000000 0.000071 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910095 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0102 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 0.000188549 0.000105880 0.000035064 2 6 0.000106212 0.000005204 -0.000039312 3 6 0.000105370 -0.000005899 0.000040213 4 6 0.000188336 -0.000104420 -0.000034658 5 6 -0.000163666 0.000290054 0.000133785 6 6 -0.000161441 -0.000290539 -0.000133799 7 1 -0.000149669 0.000003052 0.000011291 8 1 -0.000019064 -0.000077424 -0.000017522 9 1 -0.000015857 0.000015486 -0.000134285 10 1 -0.000148728 -0.000003227 -0.000010623 11 1 0.000052424 -0.000110997 0.000008765 12 1 0.000051789 0.000111064 -0.000009140 13 1 -0.000015584 -0.000015453 0.000133305 14 1 -0.000018671 0.000077218 0.000016915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290539 RMS 0.000109483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152055 RMS 0.000064259 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.17D-05 DEPred=-7.20D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.3567D+00 7.1496D-02 Trust test= 1.63D+00 RLast= 2.38D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01277 0.01331 0.01633 0.01981 Eigenvalues --- 0.02216 0.02345 0.03810 0.04209 0.05462 Eigenvalues --- 0.06006 0.09210 0.09330 0.09682 0.12029 Eigenvalues --- 0.12755 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20957 0.21999 0.28082 0.30976 0.31629 Eigenvalues --- 0.32385 0.32406 0.32887 0.33343 0.35138 Eigenvalues --- 0.35142 0.35177 0.35214 0.37285 0.53660 Eigenvalues --- 0.56013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.26399709D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13286 0.02206 -0.33376 0.17883 Iteration 1 RMS(Cart)= 0.00225585 RMS(Int)= 0.00002050 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R4 2.90981 0.00005 0.00008 -0.00020 -0.00011 2.90971 R5 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07184 R6 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.08514 0.00014 0.00077 -0.00022 0.00055 2.08569 R9 2.07167 0.00006 0.00037 -0.00019 0.00017 2.07185 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05580 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A2 2.07202 -0.00015 -0.00080 -0.00016 -0.00098 2.07104 A3 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A4 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A5 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93494 A6 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A7 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A8 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A9 1.84930 -0.00001 0.00012 -0.00002 0.00012 1.84942 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A11 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A12 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A13 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A14 1.93532 -0.00005 -0.00014 -0.00021 -0.00038 1.93494 A15 1.84930 -0.00001 0.00012 -0.00002 0.00012 1.84942 A16 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A17 2.07200 -0.00015 -0.00079 -0.00015 -0.00097 2.07103 A18 2.10697 0.00015 0.00130 0.00016 0.00144 2.10840 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A20 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A21 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A22 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A23 2.10568 0.00013 0.00085 0.00042 0.00126 2.10694 A24 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 D1 0.52214 0.00001 0.00090 0.00101 0.00192 0.52405 D2 2.67146 0.00002 0.00145 0.00036 0.00182 2.67328 D3 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58656 D4 -2.68980 0.00002 0.00245 0.00107 0.00352 -2.68627 D5 -0.54047 0.00003 0.00300 0.00042 0.00343 -0.53704 D6 1.48268 0.00000 0.00318 0.00045 0.00362 1.48630 D7 -0.03556 0.00003 0.00172 0.00004 0.00176 -0.03380 D8 3.08616 0.00000 0.00080 0.00027 0.00106 3.08723 D9 -3.10539 0.00003 0.00022 0.00000 0.00022 -3.10517 D10 0.01633 0.00000 -0.00070 0.00022 -0.00048 0.01585 D11 -0.73154 -0.00005 -0.00234 -0.00139 -0.00374 -0.73528 D12 1.36776 -0.00003 -0.00271 -0.00091 -0.00362 1.36415 D13 -2.89050 -0.00001 -0.00241 -0.00073 -0.00315 -2.89364 D14 -2.89050 -0.00001 -0.00241 -0.00073 -0.00314 -2.89365 D15 -0.79120 0.00001 -0.00277 -0.00024 -0.00301 -0.79422 D16 1.23372 0.00003 -0.00247 -0.00006 -0.00254 1.23118 D17 1.36776 -0.00003 -0.00270 -0.00091 -0.00361 1.36414 D18 -2.81613 -0.00001 -0.00307 -0.00043 -0.00349 -2.81961 D19 -0.79120 0.00001 -0.00277 -0.00025 -0.00302 -0.79422 D20 0.52211 0.00001 0.00091 0.00102 0.00194 0.52405 D21 -2.68982 0.00002 0.00246 0.00108 0.00354 -2.68628 D22 -1.58860 -0.00001 0.00164 0.00040 0.00203 -1.58657 D23 1.48265 0.00000 0.00318 0.00046 0.00364 1.48629 D24 2.67143 0.00002 0.00146 0.00037 0.00184 2.67327 D25 -0.54050 0.00003 0.00300 0.00043 0.00345 -0.53705 D26 -0.03553 0.00003 0.00171 0.00004 0.00174 -0.03379 D27 3.08618 0.00000 0.00079 0.00027 0.00105 3.08723 D28 -3.10536 0.00003 0.00021 -0.00001 0.00020 -3.10517 D29 0.01635 0.00000 -0.00071 0.00022 -0.00049 0.01586 D30 -0.23632 -0.00007 -0.00321 -0.00061 -0.00384 -0.24016 D31 2.92475 -0.00004 -0.00234 -0.00084 -0.00319 2.92156 D32 2.92476 -0.00004 -0.00234 -0.00085 -0.00319 2.92156 D33 -0.19736 -0.00001 -0.00147 -0.00108 -0.00254 -0.19990 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006551 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-1.720084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105511 -1.423494 -0.092533 2 6 0 -1.203562 -0.736244 0.224794 3 6 0 -1.203437 0.736391 -0.224849 4 6 0 0.105714 1.423448 0.092576 5 6 0 1.252210 0.723821 0.118429 6 6 0 1.252113 -0.724037 -0.118293 7 1 0 0.107614 -2.502079 -0.234420 8 1 0 -2.045060 -1.267517 -0.235276 9 1 0 -1.370132 0.789509 -1.314596 10 1 0 0.107965 2.502034 0.234456 11 1 0 2.202938 1.221462 0.296445 12 1 0 2.202781 -1.221817 -0.296237 13 1 0 -1.370343 -0.789332 1.314528 14 1 0 -2.044890 1.267787 0.235162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512178 0.000000 3 C 2.529023 1.539751 0.000000 4 C 2.852953 2.529022 1.512178 0.000000 5 C 2.443438 2.859007 2.479557 1.343353 0.000000 6 C 1.343354 2.479556 2.859009 2.443437 1.467082 7 H 1.087880 2.246828 3.493800 3.939123 3.441081 8 H 2.160940 1.096373 2.173496 3.460435 3.868142 9 H 2.927174 2.173796 1.103701 2.135447 2.989072 10 H 3.939124 3.493800 2.246827 1.087880 2.117734 11 H 3.397984 3.929630 3.480005 2.116768 1.087759 12 H 2.116769 3.480004 3.929631 3.397983 2.204777 13 H 2.135446 1.103701 2.173792 2.927167 3.255468 14 H 3.460434 2.173495 1.096373 2.160939 3.343710 6 7 8 9 10 6 C 0.000000 7 H 2.117734 0.000000 8 H 3.343711 2.481561 0.000000 9 H 3.255477 3.766307 2.419053 0.000000 10 H 3.441081 5.026031 4.366426 2.741728 0.000000 11 H 2.204777 4.305457 4.952094 3.943205 2.456139 12 H 1.087759 2.456139 4.248524 4.224712 4.305457 13 H 2.989066 2.741733 1.756644 3.066763 3.766303 14 H 3.868141 4.366425 2.578581 1.756644 2.481562 11 12 13 14 11 H 0.000000 12 H 2.514137 0.000000 13 H 4.224704 3.943200 0.000000 14 H 4.248522 4.952093 2.419046 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113767 -1.425028 0.064251 2 6 0 1.195356 -0.731723 -0.239409 3 6 0 1.195379 0.731687 0.239408 4 6 0 -0.113724 1.425030 -0.064249 5 6 0 -1.260283 0.726157 -0.103953 6 6 0 -1.260305 -0.726119 0.103952 7 1 0 -0.115960 -2.506219 0.184678 8 1 0 2.036823 -1.272107 0.209980 9 1 0 1.362120 0.763125 1.329989 10 1 0 -0.115884 2.506223 -0.184668 11 1 0 -2.210973 1.227321 -0.272008 12 1 0 -2.211011 -1.227254 0.272007 13 1 0 1.362090 -0.763161 -1.329990 14 1 0 2.036861 1.272044 -0.209986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548307 5.0408565 2.6736262 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574528670 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000010 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 0.000053621 -0.000003467 -0.000023828 2 6 -0.000044734 0.000044070 0.000053371 3 6 -0.000044712 -0.000043968 -0.000053572 4 6 0.000053322 0.000003850 0.000023778 5 6 -0.000030000 0.000092001 0.000010069 6 6 -0.000030093 -0.000092188 -0.000010092 7 1 -0.000000106 -0.000007550 0.000005991 8 1 0.000006839 -0.000006458 0.000005938 9 1 0.000010421 -0.000001187 0.000034092 10 1 -0.000000037 0.000007478 -0.000005826 11 1 0.000004114 -0.000007498 0.000002107 12 1 0.000004142 0.000007496 -0.000002165 13 1 0.000010335 0.000000903 -0.000033921 14 1 0.000006889 0.000006518 -0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092188 RMS 0.000031834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070824 RMS 0.000014019 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3567D+00 4.8301D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01336 0.01634 0.01976 Eigenvalues --- 0.02231 0.02346 0.03814 0.04229 0.05462 Eigenvalues --- 0.05997 0.09010 0.09324 0.09584 0.12025 Eigenvalues --- 0.12274 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28066 0.30974 0.31661 Eigenvalues --- 0.32386 0.32887 0.32979 0.33237 0.35137 Eigenvalues --- 0.35141 0.35177 0.35215 0.38148 0.53656 Eigenvalues --- 0.55701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68028131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25181 -0.28313 0.01649 0.04985 -0.03503 Iteration 1 RMS(Cart)= 0.00077617 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R5 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R6 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A4 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A5 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A7 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A12 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A17 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D2 2.67328 0.00001 0.00083 0.00022 0.00105 2.67434 D3 -1.58656 0.00000 0.00101 0.00019 0.00120 -1.58536 D4 -2.68627 0.00000 0.00103 -0.00007 0.00095 -2.68532 D5 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D6 1.48630 0.00000 0.00107 0.00005 0.00112 1.48742 D7 -0.03380 0.00000 0.00008 -0.00005 0.00004 -0.03376 D8 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D9 -3.10517 0.00001 0.00003 0.00010 0.00013 -3.10505 D10 0.01585 0.00000 -0.00001 0.00016 0.00015 0.01600 D11 -0.73528 -0.00001 -0.00144 -0.00011 -0.00154 -0.73682 D12 1.36415 -0.00001 -0.00149 -0.00019 -0.00168 1.36247 D13 -2.89364 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D14 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D15 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D16 1.23118 0.00000 -0.00118 -0.00023 -0.00141 1.22977 D17 1.36414 -0.00001 -0.00149 -0.00019 -0.00168 1.36247 D18 -2.81961 0.00000 -0.00154 -0.00028 -0.00181 -2.82143 D19 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D20 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D21 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D22 -1.58657 0.00000 0.00101 0.00020 0.00121 -1.58536 D23 1.48629 0.00000 0.00107 0.00006 0.00113 1.48741 D24 2.67327 0.00001 0.00083 0.00023 0.00106 2.67433 D25 -0.53705 0.00000 0.00089 0.00009 0.00098 -0.53608 D26 -0.03379 0.00000 0.00008 -0.00005 0.00004 -0.03375 D27 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D28 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D29 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D30 -0.24016 0.00000 -0.00067 0.00004 -0.00063 -0.24079 D31 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D32 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D33 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002600 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-5.163625D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105377 -1.423491 -0.092857 2 6 0 -1.203514 -0.736072 0.225211 3 6 0 -1.203389 0.736219 -0.225267 4 6 0 0.105579 1.423445 0.092900 5 6 0 1.252058 0.723822 0.118786 6 6 0 1.251961 -0.724038 -0.118652 7 1 0 0.107337 -2.502033 -0.235130 8 1 0 -2.045380 -1.267585 -0.233902 9 1 0 -1.369144 0.788632 -1.315138 10 1 0 0.107688 2.501987 0.235170 11 1 0 2.202788 1.221264 0.297355 12 1 0 2.202631 -1.221619 -0.297148 13 1 0 -1.369357 -0.788457 1.315070 14 1 0 -2.045210 1.267856 0.233786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528784 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479465 1.343337 0.000000 6 C 1.343337 2.479464 2.858751 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173535 3.460500 3.868228 9 H 2.926033 2.173668 1.103649 2.135502 2.988484 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929282 3.480006 2.116828 1.087760 12 H 2.116828 3.480005 3.929283 3.397959 2.204843 13 H 2.135501 1.103649 2.173666 2.926030 3.254213 14 H 3.460500 2.173534 1.096371 2.161007 3.343826 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343827 2.481542 0.000000 9 H 3.254218 3.764955 2.419585 0.000000 10 H 3.441189 5.026072 4.366394 2.742276 0.000000 11 H 2.204843 4.305507 4.952124 3.942842 2.456331 12 H 1.087760 2.456331 4.248730 4.223149 4.305507 13 H 2.988481 2.742278 1.756669 3.066791 3.764953 14 H 3.868227 4.366394 2.578214 1.756669 2.481543 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.223144 3.942839 0.000000 14 H 4.248729 4.952123 2.419582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113682 -1.425042 0.064321 2 6 0 1.195256 -0.731496 -0.239953 3 6 0 1.195274 0.731468 0.239953 4 6 0 -0.113648 1.425045 -0.064319 5 6 0 -1.260187 0.726179 -0.104181 6 6 0 -1.260205 -0.726150 0.104181 7 1 0 -0.115729 -2.506220 0.184942 8 1 0 2.037093 -1.272178 0.208378 9 1 0 1.361075 0.762005 1.330649 10 1 0 -0.115670 2.506223 -0.184937 11 1 0 -2.210881 1.227182 -0.272703 12 1 0 -2.210911 -1.227130 0.272702 13 1 0 1.361053 -0.762034 -1.330650 14 1 0 2.037123 1.272129 -0.208382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411549 2.6739982 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609310683 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 0.000016787 -0.000000040 0.000000648 2 6 -0.000018523 0.000010685 0.000007429 3 6 -0.000018495 -0.000010614 -0.000007422 4 6 0.000016789 0.000000076 -0.000000661 5 6 -0.000007871 0.000016892 0.000000914 6 6 -0.000007878 -0.000016867 -0.000000956 7 1 0.000001331 0.000000230 0.000003198 8 1 0.000005622 0.000000676 0.000001011 9 1 0.000001366 0.000001984 0.000004277 10 1 0.000001336 -0.000000260 -0.000003130 11 1 0.000001280 -0.000002001 -0.000001812 12 1 0.000001290 0.000002005 0.000001799 13 1 0.000001332 -0.000002106 -0.000004258 14 1 0.000005635 -0.000000658 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018523 RMS 0.000007620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012521 RMS 0.000003264 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.60D-08 DEPred=-5.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.22D-03 DXMaxT set to 8.07D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01334 0.01634 0.01964 Eigenvalues --- 0.02261 0.02346 0.03815 0.04206 0.05462 Eigenvalues --- 0.06012 0.08895 0.09322 0.09411 0.12022 Eigenvalues --- 0.12077 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28053 0.30973 0.31392 Eigenvalues --- 0.32339 0.32386 0.32887 0.33384 0.35043 Eigenvalues --- 0.35139 0.35162 0.35177 0.35462 0.53655 Eigenvalues --- 0.54561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07619 -0.08885 0.00906 -0.00361 0.00721 Iteration 1 RMS(Cart)= 0.00021119 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R5 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R6 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A4 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A9 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A12 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D2 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D3 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D4 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D5 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D6 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D7 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D8 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D9 -3.10505 0.00000 0.00003 -0.00003 0.00000 -3.10504 D10 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D11 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D12 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D13 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D14 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D15 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D16 1.22977 0.00000 0.00041 0.00006 0.00046 1.23023 D17 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D18 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D19 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D20 0.52509 0.00000 -0.00025 -0.00001 -0.00026 0.52483 D21 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68559 D22 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58571 D23 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D24 2.67433 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D25 -0.53608 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D26 -0.03375 0.00000 -0.00002 0.00002 0.00000 -0.03376 D27 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D28 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D29 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D30 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D31 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D32 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D33 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.750543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5316 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.405 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5487 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2283 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8343 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8573 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7146 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2228 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8887 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9061 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9169 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2168 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0638 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.878 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8781 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5976 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4606 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0637 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6558 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5976 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0854 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8575 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8346 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2224 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.228 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.715 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.934 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9058 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3557 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3558 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105377 -1.423491 -0.092857 2 6 0 -1.203514 -0.736072 0.225211 3 6 0 -1.203389 0.736219 -0.225267 4 6 0 0.105579 1.423445 0.092900 5 6 0 1.252058 0.723822 0.118786 6 6 0 1.251961 -0.724038 -0.118652 7 1 0 0.107337 -2.502033 -0.235130 8 1 0 -2.045380 -1.267585 -0.233902 9 1 0 -1.369144 0.788632 -1.315138 10 1 0 0.107688 2.501987 0.235170 11 1 0 2.202788 1.221264 0.297355 12 1 0 2.202631 -1.221619 -0.297148 13 1 0 -1.369357 -0.788457 1.315070 14 1 0 -2.045210 1.267856 0.233786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528784 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479465 1.343337 0.000000 6 C 1.343337 2.479464 2.858751 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173535 3.460500 3.868228 9 H 2.926033 2.173668 1.103649 2.135502 2.988484 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929282 3.480006 2.116828 1.087760 12 H 2.116828 3.480005 3.929283 3.397959 2.204843 13 H 2.135501 1.103649 2.173666 2.926030 3.254213 14 H 3.460500 2.173534 1.096371 2.161007 3.343826 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343827 2.481542 0.000000 9 H 3.254218 3.764955 2.419585 0.000000 10 H 3.441189 5.026072 4.366394 2.742276 0.000000 11 H 2.204843 4.305507 4.952124 3.942842 2.456331 12 H 1.087760 2.456331 4.248730 4.223149 4.305507 13 H 2.988481 2.742278 1.756669 3.066791 3.764953 14 H 3.868227 4.366394 2.578214 1.756669 2.481543 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.223144 3.942839 0.000000 14 H 4.248729 4.952123 2.419582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113682 -1.425042 0.064321 2 6 0 1.195256 -0.731496 -0.239953 3 6 0 1.195274 0.731468 0.239953 4 6 0 -0.113648 1.425045 -0.064319 5 6 0 -1.260187 0.726179 -0.104181 6 6 0 -1.260205 -0.726150 0.104181 7 1 0 -0.115729 -2.506220 0.184942 8 1 0 2.037093 -1.272178 0.208378 9 1 0 1.361075 0.762005 1.330649 10 1 0 -0.115670 2.506223 -0.184937 11 1 0 -2.210881 1.227182 -0.272703 12 1 0 -2.210911 -1.227130 0.272702 13 1 0 1.361053 -0.762034 -1.330650 14 1 0 2.037123 1.272129 -0.208382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411549 2.6739982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.68867 0.69777 -0.11409 2 2S 0.00084 0.00113 0.03426 0.03471 -0.00615 3 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00423 -0.01044 -0.01078 0.00523 7 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00635 -0.00650 0.00087 11 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 12 4ZZ -0.00041 -0.00031 -0.00661 -0.00669 0.00096 13 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 C 1S 0.70167 0.70190 -0.02267 -0.02505 0.00257 17 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 19 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 20 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 21 3S -0.01090 -0.01836 0.00279 0.00304 -0.00067 22 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 23 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 24 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 28 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 29 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 30 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70180 -0.70178 -0.02293 0.02481 0.00257 32 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 33 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 34 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 35 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 36 3S -0.01091 0.01836 0.00282 -0.00301 -0.00067 37 3PX 0.00104 -0.00116 -0.00164 0.00115 0.00021 38 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 39 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 40 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 42 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 43 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 44 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 45 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02271 -0.02480 0.69595 -0.69051 -0.11409 47 2S 0.00084 -0.00113 0.03462 -0.03435 -0.00615 48 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 49 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 50 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 51 3S 0.00313 -0.00423 -0.01055 0.01067 0.00524 52 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 53 3PY -0.00130 0.00170 0.00189 -0.00161 -0.00154 54 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 55 4XX -0.00050 0.00047 -0.00641 0.00643 0.00087 56 4YY -0.00030 0.00034 -0.00650 0.00644 0.00094 57 4ZZ -0.00041 0.00031 -0.00668 0.00662 0.00096 58 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00112 -0.00184 0.11427 -0.10091 0.69265 62 2S -0.00011 -0.00020 0.00518 -0.00467 0.03442 63 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 64 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 65 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 67 3PX 0.00016 0.00101 0.00166 -0.00202 -0.00130 68 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 69 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 70 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 73 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 74 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 75 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00112 0.00184 0.11321 0.10210 0.69259 77 2S -0.00011 0.00020 0.00514 0.00473 0.03442 78 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 79 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 80 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 81 3S 0.00037 -0.00226 0.00252 0.00301 -0.00823 82 3PX 0.00016 -0.00101 0.00164 0.00204 -0.00130 83 3PY -0.00034 -0.00138 -0.00028 -0.00034 0.00074 84 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 85 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 88 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 89 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 90 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00110 0.00008 93 8 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 96 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10186 -0.09271 0.01520 0.12679 0.01449 2 2S -0.00550 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4XY 0.20398 -0.44653 0.15821 0.51972 0.64364 74 4XZ 0.11672 -0.06723 0.11406 -0.02467 -0.09505 75 4YZ 0.03522 -0.15388 0.02041 0.11120 -0.10126 76 6 C 1S 0.04302 0.02456 -0.02477 -0.00566 0.06885 77 2S 0.17457 -0.14720 0.12654 -0.13323 -0.12439 78 2PX -0.12399 -0.37526 0.23975 -0.30253 -0.09641 79 2PY 0.13870 0.31755 -0.01363 0.35998 -0.04083 80 2PZ 0.01317 -0.00275 -0.03286 -0.01329 0.02556 81 3S -2.09033 -0.94232 1.05510 0.01379 -2.08179 82 3PX -1.34355 -0.45166 0.44032 -0.82545 -0.83757 83 3PY -0.04519 0.18409 -0.47835 1.51783 -0.76030 84 3PZ 0.14127 0.05021 -0.03187 -0.18301 0.17172 85 4XX -0.43869 -0.12544 0.52426 -0.62321 0.35855 86 4YY 0.17996 -0.18102 -0.26213 0.51647 -0.48603 87 4ZZ 0.31662 0.24978 -0.17406 0.05167 0.32931 88 4XY 0.20400 0.44653 -0.15824 0.51975 0.64361 89 4XZ 0.11672 0.06722 -0.11406 -0.02468 -0.09505 90 4YZ -0.03522 -0.15388 0.02042 -0.11120 0.10127 91 7 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 92 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 93 8 H 1S 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0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 101 12 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 102 2S -0.00119 0.01198 0.05029 0.01348 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15738 85 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 94 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 102 2S 0.03139 0.02649 0.00792 0.00077 0.00420 103 13 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00001 -0.00064 0.21525 94 2S -0.00067 -0.00284 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 104 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 106 2S 0.00000 -0.00014 -0.00005 0.00002 -0.00741 96 97 98 99 100 96 2S 0.16548 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11352 0.15729 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21739 100 2S -0.00017 -0.00103 -0.00584 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 104 2S 0.00576 0.00000 0.00003 0.00000 0.00001 105 14 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69363 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33246 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73306 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20188 83 3PY 0.20061 84 3PZ 0.43060 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 14 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606490 0.002542 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002542 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H 0.002543 -0.037742 0.006698 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 13 14 1 C -0.041263 0.003799 2 C 0.359874 -0.032908 3 C -0.036899 0.364904 4 C 0.001472 -0.029602 5 C 0.003809 0.003142 6 C -0.007369 0.000777 7 H 0.002543 -0.000140 8 H -0.037742 -0.000081 9 H 0.006698 -0.037742 10 H 0.000035 -0.004162 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139524 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122730 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009697 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4450 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609310683D+02 E-N=-9.769113047980D+02 KE= 2.310703018359D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264764 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426753 34 V 0.256380 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628607 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561522 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850222 2.671697 55 V 0.851674 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506158 63 V 1.063318 2.192685 64 V 1.066504 2.232262 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345360 2.443749 69 V 1.385946 2.442059 70 V 1.410978 2.481268 71 V 1.508579 2.637383 72 V 1.517438 2.712555 73 V 1.578982 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898884 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085041 96 V 2.679317 4.302159 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902445 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703018359D+02 1\1\GINC-CX1-140-1-3\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\23-Oct-2017 \0\\# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid= ultrafine pop=full\\Title Card Required\\0,1\C,0.1053765364,-1.4234906 369,-0.0928565767\C,-1.2035139565,-0.7360719069,0.2252114191\C,-1.2033 886888,0.7362194943,-0.2252667275\C,0.1055794555,1.4234447363,0.092900 0191\C,1.2520580605,0.7238221241,0.1187859579\C,1.2519605184,-0.724037 502,-0.1186523876\H,0.1073366015,-2.5020327117,-0.2351301944\H,-2.0453 797406,-1.2675845222,-0.2339021215\H,-1.3691441619,0.7886320449,-1.315 1379467\H,0.1076883064,2.5019870182,0.235170313\H,2.2027878566,1.22126 39478,0.297354589\H,2.2026306612,-1.2216193423,-0.2971484187\H,-1.3693 574926,-0.788457348,1.3150704919\H,-2.0452099561,1.2678556044,0.233785 5832\\Version=ES64L-G09RevD.01\State=1-A\HF=-233.4189119\RMSD=2.614e-0 9\RMSF=7.620e-06\Dipole=-0.148516,0.0000114,-0.000006\Quadrupole=1.152 2432,0.8934357,-2.0456789,-0.0000333,0.0001488,0.3574998\PG=C01 [X(C6H 8)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 6 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 23 02:08:41 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1053765364,-1.4234906369,-0.0928565767 C,0,-1.2035139565,-0.7360719069,0.2252114191 C,0,-1.2033886888,0.7362194943,-0.2252667275 C,0,0.1055794555,1.4234447363,0.0929000191 C,0,1.2520580605,0.7238221241,0.1187859579 C,0,1.2519605184,-0.724037502,-0.1186523876 H,0,0.1073366015,-2.5020327117,-0.2351301944 H,0,-2.0453797406,-1.2675845222,-0.2339021215 H,0,-1.3691441619,0.7886320449,-1.3151379467 H,0,0.1076883064,2.5019870182,0.235170313 H,0,2.2027878566,1.2212639478,0.297354589 H,0,2.2026306612,-1.2216193423,-0.2971484187 H,0,-1.3693574926,-0.788457348,1.3150704919 H,0,-2.0452099561,1.2678556044,0.2337855832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9049 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.4323 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5316 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.9697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5317 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.9451 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.405 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5487 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2283 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -90.8343 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8573 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7146 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 85.2228 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.9342 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8887 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9061 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.9169 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.2168 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0638 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -165.878 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8781 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.5976 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 70.4606 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 78.0637 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -161.6558 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -45.5976 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0854 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8575 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8346 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2224 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 153.228 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -30.715 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.934 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8888 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.9058 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.7962 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3557 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3558 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4923 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105377 -1.423491 -0.092857 2 6 0 -1.203514 -0.736072 0.225211 3 6 0 -1.203389 0.736219 -0.225267 4 6 0 0.105579 1.423445 0.092900 5 6 0 1.252058 0.723822 0.118786 6 6 0 1.251961 -0.724038 -0.118652 7 1 0 0.107337 -2.502033 -0.235130 8 1 0 -2.045380 -1.267585 -0.233902 9 1 0 -1.369144 0.788632 -1.315138 10 1 0 0.107688 2.501987 0.235170 11 1 0 2.202788 1.221264 0.297355 12 1 0 2.202631 -1.221619 -0.297148 13 1 0 -1.369357 -0.788457 1.315070 14 1 0 -2.045210 1.267856 0.233786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528784 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479465 1.343337 0.000000 6 C 1.343337 2.479464 2.858751 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173535 3.460500 3.868228 9 H 2.926033 2.173668 1.103649 2.135502 2.988484 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929282 3.480006 2.116828 1.087760 12 H 2.116828 3.480005 3.929283 3.397959 2.204843 13 H 2.135501 1.103649 2.173666 2.926030 3.254213 14 H 3.460500 2.173534 1.096371 2.161007 3.343826 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343827 2.481542 0.000000 9 H 3.254218 3.764955 2.419585 0.000000 10 H 3.441189 5.026072 4.366394 2.742276 0.000000 11 H 2.204843 4.305507 4.952124 3.942842 2.456331 12 H 1.087760 2.456331 4.248730 4.223149 4.305507 13 H 2.988481 2.742278 1.756669 3.066791 3.764953 14 H 3.868227 4.366394 2.578214 1.756669 2.481543 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.223144 3.942839 0.000000 14 H 4.248729 4.952123 2.419582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113682 -1.425042 0.064321 2 6 0 1.195256 -0.731496 -0.239953 3 6 0 1.195274 0.731468 0.239953 4 6 0 -0.113648 1.425045 -0.064319 5 6 0 -1.260187 0.726179 -0.104181 6 6 0 -1.260205 -0.726150 0.104181 7 1 0 -0.115729 -2.506220 0.184942 8 1 0 2.037093 -1.272178 0.208378 9 1 0 1.361075 0.762005 1.330649 10 1 0 -0.115670 2.506223 -0.184937 11 1 0 -2.210881 1.227182 -0.272703 12 1 0 -2.210911 -1.227130 0.272702 13 1 0 1.361053 -0.762034 -1.330650 14 1 0 2.037123 1.272129 -0.208382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411549 2.6739982 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214827077299 -2.692939962188 0.121548597364 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.214827077299 -2.692939962188 0.121548597364 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.214827077299 -2.692939962188 0.121548597364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214827077299 -2.692939962188 0.121548597364 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258705765233 -1.382326900360 -0.453445857322 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.258705765233 -1.382326900360 -0.453445857322 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.258705765233 -1.382326900360 -0.453445857322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258705765233 -1.382326900360 -0.453445857322 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.258739701297 1.382273821170 0.453445074359 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.258739701297 1.382273821170 0.453445074359 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.258739701297 1.382273821170 0.453445074359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.258739701297 1.382273821170 0.453445074359 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214763351771 2.692944706834 -0.121546134991 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.214763351771 2.692944706834 -0.121546134991 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.214763351771 2.692944706834 -0.121546134991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214763351771 2.692944706834 -0.121546134991 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381408973651 1.372279870467 -0.196874376026 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.381408973651 1.372279870467 -0.196874376026 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.381408973651 1.372279870467 -0.196874376026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381408973651 1.372279870467 -0.196874376026 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.381441765373 -1.372224329766 0.196872824874 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.381441765373 -1.372224329766 0.196872824874 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.381441765373 -1.372224329766 0.196872824874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.381441765373 -1.372224329766 0.196872824874 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218695294736 -4.736069520336 0.349489415011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.218695294736 -4.736069520336 0.349489415011 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849548635989 -2.404067985387 0.393777421465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.849548635989 -2.404067985387 0.393777421465 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.572059187252 1.439980005020 2.514562517750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.572059187252 1.439980005020 2.514562517750 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218584271007 4.736075182695 -0.349480358492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.218584271007 4.736075182695 -0.349480358492 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.177960301940 2.319037685087 -0.515333837734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.177960301940 2.319037685087 -0.515333837734 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.178015602719 -2.318939135077 0.515333009230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.178015602719 -2.318939135077 0.515333009230 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572017595079 -1.440035481170 -2.514564297505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572017595079 -1.440035481170 -2.514564297505 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849604261462 2.403976012229 -0.393784639268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849604261462 2.403976012229 -0.393784639268 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609310683 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.68867 0.69777 -0.11409 2 2S 0.00084 0.00113 0.03426 0.03471 -0.00615 3 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00423 -0.01044 -0.01078 0.00523 7 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00635 -0.00650 0.00087 11 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 12 4ZZ -0.00041 -0.00031 -0.00661 -0.00669 0.00096 13 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 C 1S 0.70167 0.70190 -0.02267 -0.02505 0.00257 17 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 19 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 20 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 21 3S -0.01090 -0.01836 0.00279 0.00304 -0.00067 22 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 23 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 24 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 28 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 29 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 30 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70180 -0.70178 -0.02293 0.02481 0.00257 32 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 33 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 34 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 35 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 36 3S -0.01091 0.01836 0.00282 -0.00301 -0.00067 37 3PX 0.00104 -0.00116 -0.00164 0.00115 0.00021 38 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 39 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 40 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 42 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 43 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 44 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 45 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02271 -0.02480 0.69595 -0.69051 -0.11409 47 2S 0.00084 -0.00113 0.03462 -0.03435 -0.00615 48 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 49 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 50 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 51 3S 0.00313 -0.00423 -0.01055 0.01067 0.00524 52 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 53 3PY -0.00130 0.00170 0.00189 -0.00161 -0.00154 54 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 55 4XX -0.00050 0.00047 -0.00641 0.00643 0.00087 56 4YY -0.00030 0.00034 -0.00650 0.00644 0.00094 57 4ZZ -0.00041 0.00031 -0.00668 0.00662 0.00096 58 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00112 -0.00184 0.11427 -0.10091 0.69265 62 2S -0.00011 -0.00020 0.00518 -0.00467 0.03442 63 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 64 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 65 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 67 3PX 0.00016 0.00101 0.00166 -0.00202 -0.00130 68 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 69 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 70 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 73 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 74 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 75 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00112 0.00184 0.11321 0.10210 0.69259 77 2S -0.00011 0.00020 0.00514 0.00473 0.03442 78 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 79 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 80 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 81 3S 0.00037 -0.00226 0.00252 0.00301 -0.00823 82 3PX 0.00016 -0.00101 0.00164 0.00204 -0.00130 83 3PY -0.00034 -0.00138 -0.00028 -0.00034 0.00074 84 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 85 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 88 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 89 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 90 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00110 0.00008 93 8 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 96 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10186 -0.09271 0.01520 0.12679 0.01449 2 2S -0.00550 0.17663 -0.02994 -0.24688 -0.02807 3 2PX 0.00015 -0.01119 0.10978 0.02206 0.16967 4 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 5 2PZ -0.00001 -0.00629 -0.01061 0.00578 -0.03167 6 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 7 3PX -0.00095 0.00119 0.01982 -0.00003 0.04194 8 3PY 0.00296 0.00356 -0.00227 0.00034 -0.00748 9 3PZ -0.00020 -0.00043 -0.00185 0.00085 -0.00809 10 4XX 0.00065 0.00303 0.00195 -0.00255 0.00213 11 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 12 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 13 4XY 0.00005 -0.00075 0.00968 0.00131 0.00816 14 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 15 4YZ 0.00001 -0.00156 -0.00077 0.00205 -0.00182 16 2 C 1S 0.00186 -0.08894 -0.11096 0.06273 -0.10245 17 2S 0.00027 0.16567 0.21506 -0.12108 0.20646 18 2PX 0.00004 -0.03693 0.02490 0.04252 0.01910 19 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 20 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 21 3S -0.00313 0.13095 0.18364 -0.10491 0.20506 22 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 23 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 24 3PZ -0.00051 -0.00131 0.00140 0.00217 -0.01682 25 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 26 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 27 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 28 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 29 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 30 4YZ -0.00004 0.00109 0.00195 0.00305 -0.00532 31 3 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 32 2S -0.00027 0.16567 0.21507 0.12106 -0.20646 33 2PX -0.00004 -0.03693 0.02489 -0.04252 -0.01910 34 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 35 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 36 3S 0.00313 0.13095 0.18364 0.10489 -0.20506 37 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 38 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 39 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 40 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 41 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 42 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 43 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 44 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 45 4YZ 0.00004 0.00109 0.00195 -0.00305 0.00532 46 4 C 1S 0.10185 -0.09271 0.01519 -0.12679 -0.01449 47 2S 0.00550 0.17663 -0.02992 0.24689 0.02807 48 2PX -0.00015 -0.01119 0.10978 -0.02207 -0.16967 49 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 50 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 51 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 52 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 53 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 54 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 55 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 56 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 57 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 58 4XY 0.00005 0.00075 -0.00968 0.00131 0.00816 59 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 60 4YZ -0.00001 -0.00156 -0.00077 -0.00205 0.00182 61 5 C 1S -0.69473 -0.09472 0.10588 -0.07316 -0.07804 62 2S -0.03505 0.18077 -0.20689 0.14546 0.15889 63 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 64 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 65 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 66 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 67 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 68 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 69 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 70 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 71 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 72 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 73 4XY -0.00015 0.00048 0.00095 0.00506 -0.00048 74 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 75 4YZ 0.00008 -0.00181 0.00267 0.00033 0.00010 76 6 C 1S 0.69479 -0.09472 0.10589 0.07315 0.07804 77 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 78 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 79 2PY 0.00030 0.02014 -0.03760 0.08559 0.09619 80 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 81 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 82 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 83 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 84 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 85 4XX -0.00624 0.00269 0.00132 -0.00646 -0.00334 86 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 87 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 88 4XY -0.00015 -0.00048 -0.00095 0.00506 -0.00048 89 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 90 4YZ -0.00008 -0.00181 0.00267 -0.00033 -0.00010 91 7 H 1S 0.00006 0.03672 -0.00651 -0.07585 -0.00979 92 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 93 8 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 94 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 95 9 H 1S -0.00009 0.04333 0.06717 0.03748 -0.09614 96 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 97 10 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 98 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 99 11 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 100 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 101 12 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 102 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 103 13 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 104 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 105 14 H 1S -0.00007 0.04002 0.07234 0.03992 -0.09785 106 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 0.00586 -0.05685 0.03452 -0.00301 2 2S 0.21140 -0.01185 0.11852 -0.07091 0.00600 3 2PX -0.00130 0.00201 0.08362 0.03745 0.27039 4 2PY -0.07478 0.20786 -0.10826 0.03172 -0.04617 5 2PZ 0.00629 -0.02125 0.04345 0.07500 -0.05639 6 3S 0.17231 -0.02909 0.11521 -0.10356 0.02991 7 3PX 0.00831 0.00589 0.03555 0.01074 0.08444 8 3PY -0.04484 0.06814 -0.04814 0.00745 -0.00276 9 3PZ 0.00378 -0.00619 0.01987 0.03947 -0.02422 10 4XX -0.00763 -0.00299 -0.01061 0.00990 -0.00255 11 4YY 0.00451 -0.00144 0.00979 -0.00515 0.00417 12 4ZZ -0.00833 -0.00009 -0.00560 0.00069 0.00051 13 4XY 0.00053 -0.00132 0.00227 0.00107 0.00536 14 4XZ -0.00060 0.00044 0.00314 0.00206 -0.00206 15 4YZ -0.00167 0.00065 0.00039 0.00511 -0.00234 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4YZ 0.17359 -0.18890 0.00868 0.25125 0.09971 76 6 C 1S -0.01264 -0.01244 -0.00364 0.00130 0.03139 77 2S 0.10327 -0.05573 -0.04844 0.28244 0.54308 78 2PX -0.06700 -0.02828 -0.08524 0.10421 0.25662 79 2PY 0.10629 0.08196 -0.06818 0.13926 -0.06668 80 2PZ 0.00959 -0.01980 0.01139 -0.00496 0.02649 81 3S 0.27629 -0.44259 -0.81159 -0.33524 -1.71626 82 3PX -0.05787 0.02114 -0.75739 -0.09502 -1.10211 83 3PY -0.26339 -0.08939 0.01890 -0.12010 -0.63339 84 3PZ 0.08332 0.00212 0.09827 0.03799 0.26497 85 4XX 0.34269 0.14705 0.20000 0.06947 -0.15802 86 4YY -0.19765 -0.11747 -0.00158 -0.21729 0.00403 87 4ZZ -0.13927 -0.11534 -0.23227 0.15349 0.22315 88 4XY 0.20762 -0.45436 0.12173 -0.22564 0.12775 89 4XZ 0.01454 0.08790 0.00198 -0.04717 0.30358 90 4YZ 0.17359 -0.18891 -0.00869 0.25125 -0.09972 91 7 H 1S -0.20270 0.04582 -0.27015 -0.12291 0.01474 92 2S -0.05324 0.17858 0.24334 -0.01794 0.04322 93 8 H 1S 0.04772 -0.12994 -0.08782 0.10649 -0.15947 94 2S 0.12791 -0.17374 0.00663 0.03264 -0.01739 95 9 H 1S 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0.05000 -0.02961 68 3PY 0.29317 0.08344 -0.00894 0.28415 -0.32078 69 3PZ 0.06507 0.04165 -0.47603 0.04131 0.11919 70 4XX 0.01465 -0.16452 0.02957 -0.08661 0.01592 71 4YY -0.30515 0.14965 -0.00433 -0.08526 0.03419 72 4ZZ 0.33430 0.04407 -0.01383 0.19892 0.08294 73 4XY -0.19328 -0.02257 -0.13192 0.02924 -0.27467 74 4XZ 0.16251 0.21465 -0.43927 0.28972 0.21005 75 4YZ -0.24012 -0.00484 0.41077 0.24020 0.10321 76 6 C 1S 0.01670 -0.00046 0.01177 -0.01771 -0.00624 77 2S 0.31302 -0.23348 0.16411 -0.10428 -0.04367 78 2PX -0.01354 -0.12104 0.00813 -0.06679 -0.12715 79 2PY 0.19870 -0.03174 0.11830 0.09843 0.13026 80 2PZ -0.05010 0.01290 0.00667 0.07977 0.02844 81 3S -0.51299 0.66786 -0.54127 0.11952 -0.42667 82 3PX -0.54740 0.60474 -0.35912 -0.05000 0.02965 83 3PY -0.29316 0.08342 0.00895 0.28416 -0.32080 84 3PZ -0.06507 0.04166 0.47603 0.04131 0.11920 85 4XX 0.01465 0.16452 0.02958 0.08661 -0.01591 86 4YY -0.30516 -0.14965 -0.00433 0.08526 -0.03418 87 4ZZ 0.33430 -0.04407 -0.01382 -0.19891 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Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S 0.01671 -0.06072 -0.03097 -0.05006 0.04449 2 2S 0.10197 -0.20285 0.02816 -0.21022 0.21827 3 2PX 0.01444 0.04376 0.26916 -0.02388 0.13341 4 2PY -0.03038 0.06318 0.05937 0.05774 -0.03808 5 2PZ -0.02564 -0.06616 -0.05067 0.05652 -0.01002 6 3S -0.82231 2.01855 0.16936 1.75288 -2.67876 7 3PX 0.47798 0.25283 0.20615 -0.05747 0.30181 8 3PY -0.61148 0.79609 -0.07333 0.95333 -1.36868 9 3PZ 0.04365 -0.15540 -0.04164 -0.06397 0.07610 10 4XX -0.00889 0.05810 0.09616 0.11883 -0.00032 11 4YY -0.12586 0.41860 -0.05848 0.15871 -0.24925 12 4ZZ 0.09987 -0.50392 -0.12982 -0.29092 0.33026 13 4XY 0.01953 0.21827 0.06034 -0.08920 0.20044 14 4XZ -0.02154 0.13947 -0.35900 -0.54787 0.06428 15 4YZ -0.17302 -0.24535 -0.04649 0.05912 0.04036 16 2 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 17 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 18 2PX -0.02547 0.10762 0.08989 0.09219 -0.06132 19 2PY -0.05201 0.03668 -0.04378 0.11968 0.11817 20 2PZ 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0.07628 -0.13150 -0.10059 -0.14073 -0.55699 101 12 H 1S -0.06510 0.16488 0.16251 0.06036 -0.26609 102 2S 0.07629 -0.13150 0.10059 -0.14073 0.55699 103 13 H 1S -0.40720 -0.08140 -0.17960 -0.02679 -0.00589 104 2S 0.02631 -0.00347 0.11058 0.09866 0.02328 105 14 H 1S 0.48784 0.10003 0.13941 -0.00075 0.01883 106 2S 0.04947 -0.08300 -0.07009 -0.11560 0.08886 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S -0.05540 -0.04867 -0.01040 -0.00075 -0.04235 2 2S -0.03658 0.17422 -0.02885 0.20469 0.07118 3 2PX -0.14507 -0.26493 0.33604 -0.40732 -0.19730 4 2PY 0.19885 0.19958 -0.07904 0.19572 0.08636 5 2PZ -0.01228 -0.01304 -0.02647 0.02101 0.00513 6 3S 2.47001 1.09082 -0.24735 0.62009 1.60217 7 3PX -0.07866 -0.46491 1.06728 -1.32641 0.20358 8 3PY 0.93129 0.43688 -0.04528 -0.01369 0.79285 9 3PZ -0.17283 -0.04091 -0.09425 0.26720 -0.12217 10 4XX 0.20734 0.69291 0.20754 0.12668 0.60749 11 4YY 0.20387 -0.40998 -0.35480 0.05609 -0.49057 12 4ZZ -0.36963 -0.37156 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-0.20356 53 3PY 0.93128 -0.43688 0.04525 -0.01372 0.79286 54 3PZ -0.17283 0.04091 0.09425 0.26720 -0.12217 55 4XX -0.20733 0.69292 0.20751 -0.12671 -0.60749 56 4YY -0.20387 -0.40999 -0.35477 -0.05606 0.49057 57 4ZZ 0.36963 -0.37157 0.02402 0.08759 0.19476 58 4XY -0.02914 0.36436 -0.71637 -0.67277 0.03183 59 4XZ -0.01007 -0.02198 0.13996 0.04594 -0.16765 60 4YZ 0.12062 0.02324 0.00454 -0.10219 -0.02277 61 5 C 1S -0.04302 0.02456 -0.02477 0.00566 -0.06885 62 2S -0.17457 -0.14720 0.12654 0.13323 0.12439 63 2PX 0.12399 -0.37527 0.23975 0.30254 0.09641 64 2PY 0.13870 -0.31754 0.01362 0.35997 -0.04083 65 2PZ 0.01318 0.00275 0.03286 -0.01329 0.02556 66 3S 2.09033 -0.94234 1.05509 -0.01378 2.08179 67 3PX 1.34354 -0.45168 0.44032 0.82548 0.83755 68 3PY -0.04522 -0.18408 0.47833 1.51781 -0.76032 69 3PZ 0.14127 -0.05021 0.03188 -0.18300 0.17172 70 4XX 0.43870 -0.12546 0.52426 0.62323 -0.35853 71 4YY -0.17997 -0.18099 -0.26213 -0.51649 0.48600 72 4ZZ -0.31662 0.24978 -0.17406 -0.05167 -0.32931 73 4XY 0.20398 -0.44653 0.15821 0.51972 0.64364 74 4XZ 0.11672 -0.06723 0.11406 -0.02467 -0.09505 75 4YZ 0.03522 -0.15388 0.02041 0.11120 -0.10126 76 6 C 1S 0.04302 0.02456 -0.02477 -0.00566 0.06885 77 2S 0.17457 -0.14720 0.12654 -0.13323 -0.12439 78 2PX -0.12399 -0.37526 0.23975 -0.30253 -0.09641 79 2PY 0.13870 0.31755 -0.01363 0.35998 -0.04083 80 2PZ 0.01317 -0.00275 -0.03286 -0.01329 0.02556 81 3S -2.09034 -0.94232 1.05510 0.01379 -2.08179 82 3PX -1.34355 -0.45166 0.44032 -0.82545 -0.83757 83 3PY -0.04519 0.18409 -0.47835 1.51783 -0.76030 84 3PZ 0.14127 0.05021 -0.03187 -0.18301 0.17172 85 4XX -0.43869 -0.12544 0.52426 -0.62321 0.35855 86 4YY 0.17996 -0.18102 -0.26213 0.51647 -0.48603 87 4ZZ 0.31662 0.24978 -0.17406 0.05167 0.32931 88 4XY 0.20400 0.44653 -0.15824 0.51975 0.64361 89 4XZ 0.11672 0.06722 -0.11406 -0.02468 -0.09505 90 4YZ -0.03522 -0.15388 0.02042 -0.11120 0.10127 91 7 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 92 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 93 8 H 1S 0.10333 -0.08784 -0.07748 -0.01833 -0.04307 94 2S 0.03958 0.02027 -0.02455 0.00970 0.14329 95 9 H 1S -0.06626 -0.01483 -0.01268 0.03113 -0.01736 96 2S 0.02651 0.05399 -0.02063 0.00313 -0.02254 97 10 H 1S 0.14758 0.19990 0.17535 0.03479 -0.22476 98 2S -0.24601 -0.02001 -0.08335 0.02742 -0.03529 99 11 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 100 2S 0.27401 -0.03584 0.10992 -0.01451 0.08908 101 12 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 102 2S -0.27401 -0.03584 0.10992 0.01451 -0.08908 103 13 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 104 2S -0.02651 0.05399 -0.02063 -0.00312 0.02254 105 14 H 1S -0.10333 -0.08783 -0.07748 0.01833 0.04307 106 2S -0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 2 2S 1.08276 1.85280 0.85750 1.52954 -0.18196 3 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 4 2PY 0.06784 -0.04938 -0.06607 -0.14314 0.07329 5 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 6 3S 0.22231 0.87026 0.68219 1.81963 -0.47889 7 3PX 0.00211 -0.00410 -0.24111 0.06701 0.25750 8 3PY -0.02901 0.03267 0.14487 0.44801 -0.17134 9 3PZ -0.01189 -0.00614 -0.02046 -0.08175 -0.02369 10 4XX -0.52891 -1.15413 -0.59308 -1.26208 0.25503 11 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19083 12 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15762 13 4XY -0.04328 0.03134 0.15124 0.00858 -0.14818 14 4XZ -0.00964 0.00203 -0.02212 0.02881 0.01503 15 4YZ -0.00280 0.00713 -0.03446 0.01930 -0.00297 16 2 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 17 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 18 2PX -0.04827 -0.04792 0.01424 -0.08877 -0.02109 19 2PY 0.00805 -0.06553 0.01956 -0.02438 0.06179 20 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 21 3S 0.30116 0.59238 1.05837 -1.36811 -1.65951 22 3PX 0.09425 0.02886 0.00747 0.27254 -0.00209 23 3PY -0.08626 0.16051 -0.09274 0.05034 -0.12195 24 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 25 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91208 26 4YY -0.31004 -0.37258 -0.91112 0.77931 1.07318 27 4ZZ -0.35849 -0.38354 -1.05723 0.78603 0.94060 28 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 29 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 30 4YZ 0.00736 -0.03446 0.03374 -0.07517 0.06835 31 3 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 32 2S 0.56275 -0.45019 1.48976 -1.14850 1.36346 33 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 34 2PY -0.00805 -0.06553 -0.01956 0.02438 0.06179 35 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 36 3S 0.30116 -0.59237 1.05837 -1.36808 1.65954 37 3PX 0.09426 -0.02885 0.00747 0.27253 0.00208 38 3PY 0.08626 0.16051 0.09274 -0.05035 -0.12195 39 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 40 4XX -0.31971 0.24234 -1.00337 0.93025 -0.91210 41 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 42 4ZZ -0.35849 0.38354 -1.05724 0.78601 -0.94062 43 4XY -0.04584 0.07325 -0.03003 -0.10514 0.00160 44 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 45 4YZ 0.00736 0.03446 0.03374 -0.07517 -0.06835 46 4 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 47 2S 1.08276 -1.85280 0.85751 1.52954 0.18193 48 2PX -0.09429 0.00880 0.16063 0.03695 0.17079 49 2PY -0.06784 -0.04938 0.06607 0.14315 0.07328 50 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 51 3S 0.22230 -0.87025 0.68220 1.81963 0.47886 52 3PX 0.00211 0.00410 -0.24112 0.06699 -0.25750 53 3PY 0.02901 0.03267 -0.14487 -0.44801 -0.17133 54 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25501 56 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19080 57 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15760 58 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 59 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 60 4YZ -0.00280 -0.00713 -0.03446 0.01930 0.00297 61 5 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 62 2S 1.84343 -0.90976 -0.92898 -0.44110 -1.43541 63 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 64 2PY -0.04557 -0.14528 0.06797 0.10166 -0.06251 65 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 66 3S 0.62374 -0.40993 -0.88283 -0.77980 -1.70169 67 3PX -0.03368 -0.00591 -0.25715 -0.25136 -0.31455 68 3PY 0.02298 0.16194 -0.04600 -0.03369 0.16260 69 3PZ -0.00461 -0.00351 -0.04075 -0.03647 -0.05839 70 4XX -1.12496 0.42554 0.75036 0.44643 1.00282 71 4YY -0.99224 0.60424 0.59778 0.35785 1.16253 72 4ZZ -1.08017 0.55318 0.67230 0.29698 0.90420 73 4XY 0.00402 -0.05636 0.08099 0.12157 0.10933 74 4XZ -0.00990 0.00127 0.00351 0.01644 -0.01258 75 4YZ -0.02032 -0.02239 0.02345 0.01155 -0.02996 76 6 C 1S -0.27963 -0.13919 0.17575 0.08568 -0.24333 77 2S 1.84343 0.90976 -0.92898 -0.44107 1.43541 78 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 79 2PY 0.04557 -0.14529 -0.06797 -0.10166 -0.06251 80 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 81 3S 0.62374 0.40993 -0.88282 -0.77977 1.70170 82 3PX -0.03368 0.00592 -0.25715 -0.25135 0.31456 83 3PY -0.02298 0.16194 0.04601 0.03370 0.16259 84 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 85 4XX -1.12496 -0.42554 0.75036 0.44640 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0.08231 -0.04595 0.02847 106 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.16089 2 2S -0.92108 3 2PX -0.09238 4 2PY 0.11559 5 2PZ -0.00896 6 3S -1.89206 7 3PX -0.06218 8 3PY -0.49221 9 3PZ 0.07187 10 4XX 0.91519 11 4YY 0.65584 12 4ZZ 0.57211 13 4XY -0.01871 14 4XZ -0.06603 15 4YZ 0.00214 16 2 C 1S -0.24732 17 2S 1.28129 18 2PX 0.05883 19 2PY -0.01889 20 2PZ -0.04634 21 3S 2.45932 22 3PX -0.23203 23 3PY 0.19084 24 3PZ 0.16296 25 4XX -0.99266 26 4YY -1.08152 27 4ZZ -0.87873 28 4XY -0.08129 29 4XZ 0.01537 30 4YZ -0.03348 31 3 C 1S 0.24732 32 2S -1.28129 33 2PX -0.05883 34 2PY -0.01889 35 2PZ -0.04634 36 3S -2.45932 37 3PX 0.23203 38 3PY 0.19084 39 3PZ 0.16297 40 4XX 0.99266 41 4YY 1.08152 42 4ZZ 0.87873 43 4XY -0.08129 44 4XZ 0.01537 45 4YZ 0.03348 46 4 C 1S -0.16089 47 2S 0.92108 48 2PX 0.09238 49 2PY 0.11559 50 2PZ -0.00896 51 3S 1.89206 52 3PX 0.06217 53 3PY -0.49221 54 3PZ 0.07187 55 4XX -0.91520 56 4YY -0.65584 57 4ZZ -0.57211 58 4XY -0.01871 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-0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69363 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33246 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73306 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20188 83 3PY 0.20061 84 3PZ 0.43060 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 14 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606490 0.002542 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002542 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H 0.002543 -0.037742 0.006698 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 13 14 1 C -0.041263 0.003799 2 C 0.359874 -0.032908 3 C -0.036899 0.364904 4 C 0.001472 -0.029602 5 C 0.003809 0.003142 6 C -0.007369 0.000777 7 H 0.002543 -0.000140 8 H -0.037742 -0.000081 9 H 0.006698 -0.037742 10 H 0.000035 -0.004162 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139525 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009697 3 C -0.009697 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C -0.029413 2 C 0.103924 3 C 0.103924 4 C -0.029413 5 C 0.000927 6 C 0.000927 7 H -0.002467 8 H -0.031001 9 H -0.043327 10 H -0.002467 11 H 0.001357 12 H 0.001357 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.029596 3 C 0.029596 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609310683D+02 E-N=-9.769113033907D+02 KE= 2.310703014495D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426753 34 V 0.256380 1.641256 35 V 0.269877 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628607 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561522 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850222 2.671696 55 V 0.851674 2.756099 56 V 0.865269 2.638509 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506158 63 V 1.063318 2.192685 64 V 1.066504 2.232262 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345360 2.443749 69 V 1.385946 2.442059 70 V 1.410978 2.481268 71 V 1.508579 2.637383 72 V 1.517438 2.712555 73 V 1.578982 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898884 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085041 96 V 2.679317 4.302159 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945962 4.824676 100 V 3.174900 4.902445 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703014495D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5871 -7.8233 -4.9400 -0.0010 -0.0009 -0.0001 Low frequencies --- 189.1874 300.9961 480.9317 Diagonal vibrational polarizability: 0.9949494 1.1421464 3.9889888 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1874 300.9957 480.9317 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 2 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 3 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 4 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 5 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 6 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 7 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 8 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 9 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 10 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 11 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 12 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 13 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3752 572.5836 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 0.01 0.04 0.01 0.06 2 6 0.01 -0.02 -0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 3 6 0.01 0.02 0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 6 6 0.00 0.02 0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 7 1 -0.01 0.02 0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 8 1 -0.13 -0.05 0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 9 1 0.31 0.07 -0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 10 1 -0.01 -0.02 -0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 11 1 0.04 -0.08 -0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 12 1 0.04 0.08 0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 13 1 0.31 -0.07 0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 14 1 -0.13 0.05 -0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.2538 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 2 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 3 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 4 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 5 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 6 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 7 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 8 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 9 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 10 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 11 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 12 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 13 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 14 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.2285 971.2259 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 2 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 3 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 4 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 5 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 6 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 7 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 8 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 9 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 10 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 11 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 12 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 13 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 14 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 2 6 0.00 -0.02 0.01 0.17 -0.09 0.03 0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 4 6 0.01 -0.01 -0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 5 6 -0.01 0.02 0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 6 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 7 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 8 1 0.01 -0.03 -0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 9 1 -0.06 0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 10 1 -0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 11 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 12 1 0.07 0.05 0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 13 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 14 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0507 1182.5800 1201.1938 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 2 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 3 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 4 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 5 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 8 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 9 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 10 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 11 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 12 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4663 1280.9259 1369.8368 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 2 6 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 3 6 0.00 0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 4 6 0.04 0.03 -0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 5 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 6 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 7 1 -0.53 0.04 0.08 0.20 0.02 0.00 -0.33 0.00 0.04 8 1 0.05 0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 9 1 0.05 -0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 10 1 0.53 0.04 0.08 0.20 -0.02 0.00 0.33 0.00 0.04 11 1 -0.21 -0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 12 1 0.21 -0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 13 1 -0.05 -0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 14 1 -0.05 0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4022 1418.5328 1456.0632 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 2 6 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 4 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 5 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 6 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 7 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 8 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 9 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 10 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 11 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 12 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 13 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0530 1510.5903 1659.4703 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 2 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 3 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 7 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 8 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 9 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 10 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 11 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 12 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 13 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 14 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2951 2979.8658 2991.0230 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 0.05 3 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 0.02 0.01 0.05 4 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.12 0.03 -0.11 0.04 -0.03 0.04 0.13 -0.08 0.09 9 1 -0.07 -0.01 0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 10 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.68 14 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6352 3075.9594 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 8 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 9 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 13 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.53 -0.33 0.29 -0.54 -0.35 0.29 0.02 0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 5 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 6 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 7 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 8 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 11 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 12 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00154 674.92237 X 1.00000 -0.00007 0.00000 Y 0.00007 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328045D-43 -43.484067 -100.125764 Total V=0 0.994791D+13 12.997732 29.928384 Vib (Bot) 0.110805D-55 -55.955439 -128.842160 Vib (Bot) 1 0.105821D+01 0.024571 0.056576 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167039D+01 0.222817 0.513054 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016815 -0.000000022 0.000000647 2 6 -0.000018509 0.000010675 0.000007427 3 6 -0.000018481 -0.000010605 -0.000007421 4 6 0.000016817 0.000000057 -0.000000661 5 6 -0.000007903 0.000016886 0.000000908 6 6 -0.000007909 -0.000016861 -0.000000950 7 1 0.000001329 0.000000229 0.000003197 8 1 0.000005617 0.000000675 0.000001009 9 1 0.000001362 0.000001982 0.000004275 10 1 0.000001334 -0.000000260 -0.000003129 11 1 0.000001281 -0.000002000 -0.000001810 12 1 0.000001291 0.000002004 0.000001798 13 1 0.000001327 -0.000002104 -0.000004256 14 1 0.000005630 -0.000000657 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018509 RMS 0.000007621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012514 RMS 0.000003264 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018541 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R5 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A12 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D2 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D3 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D4 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D5 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D6 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D7 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D8 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D9 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D10 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D11 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D12 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D13 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D14 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D15 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D16 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D17 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D18 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D19 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D20 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D21 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D22 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D23 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D24 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D25 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D26 -0.03375 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D27 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D28 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D29 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D30 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D31 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D32 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D33 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.656630D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5316 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.405 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5487 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2283 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8343 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8573 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7146 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2228 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8887 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9061 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9169 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2168 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0638 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.878 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8781 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5976 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4606 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0637 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6558 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5976 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0854 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8575 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8346 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2224 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.228 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.715 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.934 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9058 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3557 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3558 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 6 minutes 39.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 23 02:09:33 2017.