Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohe xadiene Minimum B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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 -1.92483 1.082 0. C -1.92465 2.53762 0.16153 C -0.77419 3.22878 0.12988 C -0.77454 0.39058 0.03162 H -2.88909 0.60158 -0.14645 H -2.8888 3.01828 0.30798 H -0.74012 4.30923 0.24166 H -0.74074 -0.68989 -0.08013 C 0.54792 1.06212 0.26651 H 0.8051 0.94569 1.34263 H 1.34848 0.54297 -0.29447 C 0.54811 2.55691 -0.10498 H 0.80534 2.67328 -1.1811 H 1.34879 3.07586 0.45601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4645 estimate D2E/DX2 ! ! R2 R(1,4) 1.3425 estimate D2E/DX2 ! ! R3 R(1,5) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3425 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(3,7) 1.0868 estimate D2E/DX2 ! ! R7 R(3,12) 1.5017 estimate D2E/DX2 ! ! R8 R(4,8) 1.0868 estimate D2E/DX2 ! ! R9 R(4,9) 1.5017 estimate D2E/DX2 ! ! R10 R(9,10) 1.1125 estimate D2E/DX2 ! ! R11 R(9,11) 1.1069 estimate D2E/DX2 ! ! R12 R(9,12) 1.5403 estimate D2E/DX2 ! ! R13 R(12,13) 1.1125 estimate D2E/DX2 ! ! R14 R(12,14) 1.1069 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6104 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.01 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.3794 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6104 estimate D2E/DX2 ! ! A5 A(1,2,6) 117.01 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.3795 estimate D2E/DX2 ! ! A7 A(2,3,7) 122.4316 estimate D2E/DX2 ! ! A8 A(2,3,12) 121.8664 estimate D2E/DX2 ! ! A9 A(7,3,12) 115.6772 estimate D2E/DX2 ! ! A10 A(1,4,8) 122.4312 estimate D2E/DX2 ! ! A11 A(1,4,9) 121.8665 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.6773 estimate D2E/DX2 ! ! A13 A(4,9,10) 107.9428 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.3611 estimate D2E/DX2 ! ! A15 A(4,9,12) 113.3521 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.8995 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.562 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4425 estimate D2E/DX2 ! ! A19 A(3,12,9) 113.3518 estimate D2E/DX2 ! ! A20 A(3,12,13) 107.9428 estimate D2E/DX2 ! ! A21 A(3,12,14) 110.3612 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5621 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4427 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.8995 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 10.6957 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -169.1696 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -169.1681 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 10.9665 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.6939 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 1.5923 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.4497 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -178.5513 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.696 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 1.5898 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.446 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -178.5522 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -23.5652 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 97.9786 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -146.7235 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 158.2083 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -80.2479 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 35.05 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 97.9762 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -146.726 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -23.5677 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -80.246 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 35.0518 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 158.2101 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 32.8594 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -87.7726 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 156.5218 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -87.7727 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 151.5953 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 35.8897 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 156.5218 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 35.8899 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -79.8157 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 -1.924829 1.082005 0.000000 2 6 0 -1.924653 2.537620 0.161527 3 6 0 -0.774189 3.228780 0.129878 4 6 0 -0.774542 0.390577 0.031623 5 1 0 -2.889094 0.601582 -0.146453 6 1 0 -2.888804 3.018276 0.307976 7 1 0 -0.740118 4.309235 0.241660 8 1 0 -0.740742 -0.689888 -0.080127 9 6 0 0.547918 1.062122 0.266505 10 1 0 0.805096 0.945689 1.342627 11 1 0 1.348484 0.542969 -0.294474 12 6 0 0.548110 2.556908 -0.104980 13 1 0 0.805336 2.673278 -1.181097 14 1 0 1.348795 3.075862 0.456014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464550 0.000000 3 C 2.439156 1.342487 0.000000 4 C 1.342473 2.439144 2.839903 0.000000 5 H 1.087227 2.184775 3.383985 2.132502 0.000000 6 H 2.184775 1.087228 2.132517 3.383974 2.459048 7 H 3.446296 2.132643 1.086756 3.924434 4.302955 8 H 2.132624 3.446281 3.924434 1.086754 2.507531 9 C 2.487147 2.881271 2.541858 1.501680 3.492232 10 H 3.045278 3.373540 3.029423 2.126532 3.997851 11 H 3.330443 3.860051 3.449550 2.153323 4.240568 12 C 2.881282 2.487158 1.501681 2.541861 3.954667 13 H 3.373565 3.045305 2.126532 3.029427 4.360186 14 H 3.860056 3.330449 2.153325 3.449554 4.944161 6 7 8 9 10 6 H 0.000000 7 H 2.507553 0.000000 8 H 4.302938 5.009469 0.000000 9 C 3.954658 3.493336 2.202348 0.000000 10 H 4.360162 3.861769 2.662509 1.112536 0.000000 11 H 4.944158 4.339868 2.435312 1.106853 1.771314 12 C 3.492244 2.202349 3.493342 1.540255 2.181200 13 H 3.997878 2.662522 3.861784 2.181201 3.058390 14 H 4.240575 2.435306 4.339872 2.175423 2.370512 11 12 13 14 11 H 0.000000 12 C 2.175421 0.000000 13 H 2.370512 1.112535 0.000000 14 H 2.641738 1.106853 1.771314 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 -1.271100 -0.727653 -0.080760 2 6 0 -1.270921 0.727962 0.080767 3 6 0 -0.120455 1.419119 0.049118 4 6 0 -0.120814 -1.419084 -0.049137 5 1 0 -2.235366 -1.208074 -0.227213 6 1 0 -2.235071 1.208620 0.227216 7 1 0 -0.086382 2.499574 0.160900 8 1 0 -0.087016 -2.499549 -0.160887 9 6 0 1.201647 -0.747541 0.185745 10 1 0 1.458825 -0.863975 1.261867 11 1 0 2.002212 -1.266696 -0.375234 12 6 0 1.201842 0.747245 -0.185740 13 1 0 1.459069 0.863614 -1.261857 14 1 0 2.002528 1.266197 0.375254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834310 5.0103551 2.6473486 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402030200302 -1.375065295918 -0.152614454285 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.402030200302 -1.375065295918 -0.152614454285 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.402030200302 -1.375065295918 -0.152614454285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402030200302 -1.375065295918 -0.152614454285 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.401692024119 1.375648408322 0.152627338781 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 -2.401692024119 1.375648408322 0.152627338781 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 -2.401692024119 1.375648408322 0.152627338781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.401692024119 1.375648408322 0.152627338781 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.227627486783 2.681747108635 0.092819396402 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 -0.227627486783 2.681747108635 0.092819396402 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 -0.227627486783 2.681747108635 0.092819396402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.227627486783 2.681747108635 0.092819396402 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.228305448712 -2.681679269534 -0.092855644785 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 -0.228305448712 -2.681679269534 -0.092855644785 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 -0.228305448712 -2.681679269534 -0.092855644785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.228305448712 -2.681679269534 -0.092855644785 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.224228812940 -2.282929494508 -0.429370515625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.224228812940 -2.282929494508 -0.429370515625 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.223671520853 2.283960311358 0.429375841216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.223671520853 2.283960311358 0.429375841216 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.163238482606 4.723511026826 0.304056762988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.163238482606 4.723511026826 0.304056762988 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.164436850563 -4.723462345370 -0.304032540135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.164436850563 -4.723462345370 -0.304032540135 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.270784349323 -1.412648207171 0.351007008760 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 C9 Shell 26 SP 3 bf 70 - 73 2.270784349323 -1.412648207171 0.351007008760 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 C9 Shell 27 SP 1 bf 74 - 77 2.270784349323 -1.412648207171 0.351007008760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.270784349323 -1.412648207171 0.351007008760 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.756779890037 -1.632675676649 2.384582874333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.756779890037 -1.632675676649 2.384582874333 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.783632848919 -2.393708269560 -0.709089667540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.783632848919 -2.393708269560 -0.709089667540 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.271152911402 1.412087959359 -0.350997903715 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 C12 Shell 34 SP 3 bf 89 - 92 2.271152911402 1.412087959359 -0.350997903715 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 C12 Shell 35 SP 1 bf 93 - 96 2.271152911402 1.412087959359 -0.350997903715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.271152911402 1.412087959359 -0.350997903715 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.757240052105 1.631994402609 -2.384564320658 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 2.757240052105 1.631994402609 -2.384564320658 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.784230271045 2.392765823140 0.709127118477 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 3.784230271045 2.392765823140 0.709127118477 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 218.3916715675 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) = -233.417436534 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -- -10.18628 -10.18608 -10.18068 -10.18068 -10.17822 Alpha occ. eigenvalues -- -10.17790 -0.83039 -0.73573 -0.73538 -0.61218 Alpha occ. eigenvalues -- -0.58448 -0.50009 -0.47841 -0.44078 -0.41870 Alpha occ. eigenvalues -- -0.40872 -0.38399 -0.36354 -0.32906 -0.31190 Alpha occ. eigenvalues -- -0.30066 -0.20324 Alpha virt. eigenvalues -- -0.01727 0.08830 0.09756 0.13418 0.13712 Alpha virt. eigenvalues -- 0.14992 0.16857 0.17493 0.19442 0.21584 Alpha virt. eigenvalues -- 0.23701 0.26270 0.26659 0.34690 0.42496 Alpha virt. eigenvalues -- 0.48709 0.50126 0.52897 0.54729 0.58430 Alpha virt. eigenvalues -- 0.58810 0.60839 0.61082 0.63694 0.64827 Alpha virt. eigenvalues -- 0.65590 0.66084 0.71726 0.73293 0.76724 Alpha virt. eigenvalues -- 0.83289 0.85233 0.85690 0.86732 0.87664 Alpha virt. eigenvalues -- 0.90697 0.91009 0.93859 0.94495 0.96795 Alpha virt. eigenvalues -- 1.04816 1.06096 1.07588 1.16808 1.23600 Alpha virt. eigenvalues -- 1.34787 1.36597 1.41139 1.49513 1.51542 Alpha virt. eigenvalues -- 1.58400 1.61936 1.72448 1.75130 1.85177 Alpha virt. eigenvalues -- 1.87202 1.87577 1.93299 1.96197 2.00914 Alpha virt. eigenvalues -- 2.04301 2.06376 2.16626 2.19681 2.21811 Alpha virt. eigenvalues -- 2.23974 2.33821 2.36188 2.39457 2.51316 Alpha virt. eigenvalues -- 2.54014 2.56739 2.61851 2.67878 2.69143 Alpha virt. eigenvalues -- 2.74943 2.96008 3.20021 4.09509 4.16562 Alpha virt. eigenvalues -- 4.17144 4.36386 4.39072 4.61993 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18628 -10.18608 -10.18068 -10.18068 -10.17822 1 1 C 1S 0.00050 0.00102 0.08731 0.13164 0.68991 2 2S -0.00012 0.00018 0.00396 0.00605 0.03429 3 2PX -0.00011 0.00000 -0.00017 -0.00029 0.00010 4 2PY -0.00001 0.00004 -0.00001 0.00020 -0.00007 5 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00038 -0.00278 0.00131 0.00394 -0.00815 7 3PX 0.00013 -0.00130 0.00092 0.00269 -0.00129 8 3PY -0.00034 -0.00147 -0.00019 -0.00025 0.00071 9 3PZ -0.00001 -0.00014 0.00013 0.00021 -0.00010 10 4XX 0.00000 0.00005 -0.00094 -0.00146 -0.00648 11 4YY 0.00002 0.00002 -0.00099 -0.00147 -0.00678 12 4ZZ -0.00010 0.00005 -0.00096 -0.00141 -0.00674 13 4XY -0.00004 -0.00001 0.00006 0.00002 -0.00006 14 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 15 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 16 2 C 1S 0.00050 -0.00102 0.14110 -0.07094 0.69383 17 2S -0.00012 -0.00018 0.00644 -0.00329 0.03449 18 2PX -0.00011 0.00000 -0.00029 0.00017 0.00010 19 2PY 0.00001 0.00004 -0.00009 0.00018 0.00007 20 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 21 3S 0.00038 0.00278 0.00309 -0.00277 -0.00825 22 3PX 0.00013 0.00130 0.00214 -0.00188 -0.00131 23 3PY 0.00035 -0.00147 0.00029 -0.00013 -0.00069 24 3PZ 0.00001 -0.00014 -0.00022 0.00011 0.00010 25 4XX 0.00000 -0.00005 -0.00154 0.00080 -0.00652 26 4YY 0.00002 -0.00002 -0.00159 0.00079 -0.00681 27 4ZZ -0.00010 -0.00005 -0.00153 0.00075 -0.00678 28 4XY 0.00004 -0.00001 -0.00007 -0.00001 0.00007 29 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00002 31 3 C 1S 0.01584 -0.01678 0.84669 -0.49309 -0.11881 32 2S 0.00051 -0.00064 0.04212 -0.02461 -0.00639 33 2PX -0.00015 0.00007 0.00013 -0.00010 0.00021 34 2PY 0.00014 -0.00001 -0.00012 0.00009 0.00021 35 2PZ 0.00000 -0.00003 -0.00003 0.00004 0.00002 36 3S 0.00314 -0.00513 -0.01278 0.00835 0.00528 37 3PX 0.00192 -0.00167 -0.00012 0.00004 -0.00117 38 3PY -0.00124 0.00215 0.00206 -0.00156 -0.00156 39 3PZ -0.00025 0.00037 0.00033 -0.00013 -0.00010 40 4XX -0.00044 0.00041 -0.00782 0.00460 0.00091 41 4YY -0.00023 0.00027 -0.00793 0.00461 0.00099 42 4ZZ -0.00033 0.00025 -0.00816 0.00471 0.00101 43 4XY 0.00008 -0.00011 0.00014 -0.00006 -0.00002 44 4XZ 0.00002 -0.00005 -0.00002 0.00003 0.00001 45 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 46 4 C 1S 0.01581 0.01679 0.49045 0.84822 -0.11825 47 2S 0.00051 0.00065 0.02436 0.04227 -0.00636 48 2PX -0.00015 -0.00007 0.00006 0.00015 0.00021 49 2PY -0.00014 -0.00001 0.00006 0.00014 -0.00021 50 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 51 3S 0.00313 0.00513 -0.00695 -0.01359 0.00523 52 3PX 0.00192 0.00167 -0.00008 -0.00009 -0.00117 53 3PY 0.00123 0.00215 -0.00102 -0.00238 0.00154 54 3PZ 0.00025 0.00037 -0.00023 -0.00028 0.00010 55 4XX -0.00044 -0.00041 -0.00451 -0.00787 0.00091 56 4YY -0.00023 -0.00027 -0.00460 -0.00793 0.00098 57 4ZZ -0.00033 -0.00025 -0.00475 -0.00813 0.00101 58 4XY -0.00008 -0.00011 -0.00009 -0.00013 0.00002 59 4XZ -0.00002 -0.00005 0.00000 0.00003 -0.00001 60 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 61 5 H 1S -0.00003 -0.00007 -0.00006 -0.00003 -0.00031 62 2S 0.00011 -0.00039 0.00038 0.00063 0.00115 63 6 H 1S -0.00003 0.00007 -0.00006 0.00000 -0.00032 64 2S 0.00011 0.00039 0.00064 -0.00036 0.00115 65 7 H 1S -0.00008 0.00004 -0.00036 0.00020 0.00004 66 2S 0.00035 -0.00029 0.00128 -0.00067 0.00009 67 8 H 1S -0.00008 -0.00004 -0.00021 -0.00035 0.00004 68 2S 0.00035 0.00029 0.00077 0.00122 0.00009 69 9 C 1S 0.70146 0.70256 -0.01101 -0.02042 0.00217 70 2S 0.03523 0.03581 -0.00073 -0.00117 0.00006 71 2PX -0.00006 -0.00004 0.00016 0.00016 0.00004 72 2PY -0.00004 0.00005 -0.00006 0.00010 0.00001 73 2PZ 0.00003 -0.00003 -0.00003 0.00011 -0.00002 74 3S -0.01078 -0.01910 0.00162 0.00420 -0.00061 75 3PX 0.00093 0.00149 -0.00108 -0.00189 0.00026 76 3PY 0.00118 -0.00224 -0.00004 -0.00018 0.00000 77 3PZ -0.00016 0.00088 0.00033 -0.00066 0.00013 78 4XX -0.00642 -0.00621 -0.00006 -0.00009 0.00004 79 4YY -0.00662 -0.00604 -0.00002 -0.00003 0.00002 80 4ZZ -0.00634 -0.00614 0.00003 0.00013 -0.00004 81 4XY -0.00003 0.00001 -0.00011 -0.00015 0.00004 82 4XZ -0.00002 -0.00006 -0.00004 -0.00003 0.00002 83 4YZ 0.00009 -0.00002 -0.00004 -0.00003 0.00002 84 10 H 1S -0.00007 0.00025 -0.00016 -0.00016 0.00001 85 2S 0.00205 0.00191 0.00002 0.00054 -0.00008 86 11 H 1S -0.00006 0.00018 0.00002 -0.00010 0.00002 87 2S 0.00177 0.00206 0.00041 -0.00001 0.00007 88 12 C 1S 0.70238 -0.70164 -0.01970 0.01227 0.00217 89 2S 0.03528 -0.03576 -0.00121 0.00065 0.00006 90 2PX -0.00006 0.00004 0.00022 -0.00006 0.00004 91 2PY 0.00004 0.00005 0.00000 0.00012 -0.00001 92 2PZ -0.00003 -0.00003 -0.00003 0.00012 0.00002 93 3S -0.01081 0.01908 0.00349 -0.00284 -0.00063 94 3PX 0.00093 -0.00149 -0.00187 0.00111 0.00027 95 3PY -0.00118 -0.00224 0.00013 -0.00014 0.00001 96 3PZ 0.00016 0.00088 0.00004 -0.00073 -0.00013 97 4XX -0.00643 0.00621 -0.00010 0.00005 0.00004 98 4YY -0.00663 0.00603 -0.00003 0.00002 0.00002 99 4ZZ -0.00635 0.00613 0.00009 -0.00010 -0.00004 100 4XY 0.00003 0.00001 0.00017 -0.00008 -0.00004 101 4XZ 0.00002 -0.00006 0.00005 -0.00001 -0.00002 102 4YZ 0.00009 0.00002 -0.00005 0.00001 0.00002 103 13 H 1S -0.00007 -0.00025 -0.00022 0.00006 0.00001 104 2S 0.00205 -0.00191 0.00029 -0.00046 -0.00008 105 14 H 1S -0.00006 -0.00018 -0.00004 0.00010 0.00002 106 2S 0.00177 -0.00206 0.00035 0.00021 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17790 -0.83039 -0.73573 -0.73538 -0.61218 1 1 C 1S 0.69622 -0.09454 0.10692 0.07077 0.08168 2 2S 0.03517 0.18040 -0.20892 -0.14056 -0.16629 3 2PX 0.00019 0.05320 0.00129 -0.06317 -0.01273 4 2PY 0.00030 0.02130 -0.04028 0.08264 0.10014 5 2PZ 0.00003 0.00609 -0.00476 0.00074 0.01332 6 3S -0.01778 0.11771 -0.15140 -0.09212 -0.12217 7 3PX -0.00407 0.00428 0.01019 0.01010 0.02883 8 3PY -0.00310 0.00420 -0.00765 0.01914 0.02990 9 3PZ -0.00057 0.00033 -0.00006 0.00161 0.00666 10 4XX -0.00624 0.00285 0.00106 -0.00650 -0.00382 11 4YY -0.00609 0.00287 -0.00515 0.00716 0.00766 12 4ZZ -0.00652 -0.01026 0.01057 0.00635 0.00662 13 4XY -0.00016 -0.00053 -0.00089 0.00512 -0.00013 14 4XZ 0.00000 0.00116 -0.00117 -0.00107 -0.00079 15 4YZ 0.00006 0.00143 -0.00214 0.00024 0.00007 16 2 C 1S -0.69233 -0.09454 0.10650 -0.07141 -0.08168 17 2S -0.03498 0.18040 -0.20808 0.14180 0.16630 18 2PX -0.00019 0.05319 0.00168 0.06318 0.01275 19 2PY 0.00030 -0.02132 0.04078 0.08238 0.10013 20 2PZ 0.00003 -0.00609 0.00477 0.00071 0.01332 21 3S 0.01773 0.11771 -0.15085 0.09303 0.12218 22 3PX 0.00407 0.00429 0.01013 -0.01016 -0.02883 23 3PY -0.00310 -0.00420 0.00776 0.01909 0.02991 24 3PZ -0.00057 -0.00033 0.00007 0.00161 0.00666 25 4XX 0.00620 0.00285 0.00110 0.00650 0.00382 26 4YY 0.00605 0.00287 -0.00520 -0.00714 -0.00765 27 4ZZ 0.00648 -0.01026 0.01053 -0.00642 -0.00662 28 4XY -0.00016 0.00053 0.00092 0.00511 -0.00014 29 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 30 4YZ -0.00006 0.00143 -0.00214 -0.00023 -0.00007 31 3 C 1S 0.10482 -0.09342 0.01335 -0.12707 -0.01630 32 2S 0.00569 0.17792 -0.02596 0.24760 0.03186 33 2PX -0.00014 -0.00895 0.11123 -0.01575 -0.17691 34 2PY -0.00015 -0.05395 0.01219 -0.01934 -0.00987 35 2PZ 0.00001 -0.00483 -0.00842 -0.00447 0.02497 36 3S -0.00855 0.11447 -0.02331 0.19636 0.04519 37 3PX 0.00106 0.00190 0.01988 0.00154 -0.04359 38 3PY 0.00327 -0.00371 0.00461 0.00223 -0.00774 39 3PZ 0.00016 -0.00038 -0.00140 -0.00039 0.00633 40 4XX -0.00067 0.00322 0.00218 0.00279 -0.00228 41 4YY -0.00078 0.00207 -0.00011 0.00072 0.00003 42 4ZZ -0.00089 -0.00995 0.00163 -0.01210 -0.00187 43 4XY 0.00005 0.00092 -0.00963 0.00156 0.00825 44 4XZ -0.00003 -0.00144 -0.00123 -0.00184 0.00178 45 4YZ 0.00001 0.00131 0.00063 0.00179 -0.00139 46 4 C 1S -0.10550 -0.09343 0.01411 0.12699 0.01631 47 2S -0.00573 0.17793 -0.02744 -0.24744 -0.03187 48 2PX 0.00014 -0.00894 0.11132 0.01509 0.17691 49 2PY -0.00015 0.05395 -0.01234 -0.01927 -0.00991 50 2PZ 0.00001 0.00483 0.00840 -0.00452 0.02497 51 3S 0.00858 0.11448 -0.02448 -0.19621 -0.04520 52 3PX -0.00107 0.00190 0.01987 -0.00166 0.04358 53 3PY 0.00328 0.00371 -0.00460 0.00226 -0.00775 54 3PZ 0.00016 0.00038 0.00140 -0.00040 0.00633 55 4XX 0.00068 0.00322 0.00217 -0.00281 0.00228 56 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 57 4ZZ 0.00089 -0.00995 0.00170 0.01208 0.00187 58 4XY 0.00005 -0.00092 0.00964 0.00150 0.00825 59 4XZ -0.00003 0.00144 0.00122 -0.00185 0.00178 60 4YZ -0.00001 0.00131 0.00061 -0.00179 0.00139 61 5 H 1S -0.00031 0.03716 -0.06392 -0.03915 -0.07814 62 2S 0.00038 0.00395 -0.01385 -0.00176 -0.02243 63 6 H 1S 0.00030 0.03715 -0.06368 0.03953 0.07814 64 2S -0.00037 0.00395 -0.01384 0.00184 0.02243 65 7 H 1S -0.00007 0.03728 -0.00359 0.07615 0.00676 66 2S -0.00029 0.00379 -0.00136 0.01651 0.00275 67 8 H 1S 0.00007 0.03728 -0.00404 -0.07613 -0.00677 68 2S 0.00029 0.00379 -0.00146 -0.01651 -0.00275 69 9 C 1S 0.00161 -0.08896 -0.11014 0.06529 -0.09966 70 2S 0.00028 0.16594 0.21324 -0.12587 0.20098 71 2PX 0.00004 -0.03814 0.02320 0.04485 0.01754 72 2PY 0.00000 0.01955 0.03997 0.06583 -0.09941 73 2PZ -0.00002 -0.01088 -0.00835 0.00048 0.02968 74 3S -0.00343 0.13050 0.18350 -0.10992 0.19904 75 3PX 0.00111 -0.00743 0.01055 0.00690 0.01092 76 3PY -0.00058 0.00400 0.00533 0.01485 -0.03770 77 3PZ 0.00049 0.00120 -0.00153 -0.00204 0.01327 78 4XX 0.00009 0.00179 -0.00534 -0.00608 -0.00041 79 4YY 0.00005 0.00131 0.00354 0.00674 -0.01029 80 4ZZ 0.00004 -0.00319 0.00002 0.00076 0.00397 81 4XY 0.00001 0.00046 -0.00177 -0.00408 -0.00254 82 4XZ -0.00002 0.00095 -0.00128 -0.00099 -0.00148 83 4YZ 0.00004 -0.00088 -0.00151 -0.00244 0.00410 84 10 H 1S 0.00010 0.04226 0.06630 -0.03906 0.09234 85 2S -0.00014 0.00198 0.01516 -0.00595 0.03346 86 11 H 1S 0.00008 0.03982 0.07046 -0.04081 0.09379 87 2S 0.00012 0.00522 0.01515 -0.00881 0.03612 88 12 C 1S -0.00160 -0.08896 -0.11052 -0.06463 0.09966 89 2S -0.00028 0.16594 0.21398 0.12460 -0.20097 90 2PX -0.00004 -0.03814 0.02293 -0.04497 -0.01756 91 2PY 0.00000 -0.01954 -0.03958 0.06608 -0.09941 92 2PZ -0.00002 0.01088 0.00835 0.00043 0.02968 93 3S 0.00343 0.13050 0.18415 0.10883 -0.19904 94 3PX -0.00111 -0.00743 0.01051 -0.00696 -0.01093 95 3PY -0.00058 -0.00400 -0.00524 0.01488 -0.03770 96 3PZ 0.00049 -0.00120 0.00152 -0.00205 0.01327 97 4XX -0.00009 0.00179 -0.00530 0.00611 0.00041 98 4YY -0.00005 0.00131 0.00350 -0.00676 0.01029 99 4ZZ -0.00004 -0.00319 0.00001 -0.00076 -0.00397 100 4XY 0.00001 -0.00046 0.00175 -0.00409 -0.00253 101 4XZ -0.00002 -0.00095 0.00127 -0.00100 -0.00148 102 4YZ -0.00004 -0.00088 -0.00149 0.00245 -0.00410 103 13 H 1S -0.00010 0.04225 0.06653 0.03867 -0.09234 104 2S 0.00014 0.00198 0.01519 0.00586 -0.03346 105 14 H 1S -0.00008 0.03982 0.07070 0.04039 -0.09379 106 2S -0.00012 0.00522 0.01520 0.00872 -0.03612 11 12 13 14 15 O O O O O Eigenvalues -- -0.58448 -0.50009 -0.47841 -0.44078 -0.41870 1 1 C 1S 0.05623 0.00483 -0.06180 0.02902 0.00816 2 2S -0.11639 -0.01033 0.12992 -0.05750 -0.01414 3 2PX 0.13628 0.20000 -0.08263 0.10309 -0.15382 4 2PY -0.13950 0.10354 -0.06513 0.02285 0.22457 5 2PZ -0.00529 0.02185 0.00185 0.06843 0.02169 6 3S -0.09317 -0.01660 0.11757 -0.09081 -0.02043 7 3PX 0.05170 0.06985 -0.05219 0.01963 -0.05797 8 3PY -0.03490 0.03242 -0.02394 0.00315 0.08185 9 3PZ 0.00015 0.00621 0.00158 0.03034 0.00843 10 4XX 0.00312 -0.00259 0.00505 -0.00385 -0.00090 11 4YY -0.00406 -0.00195 -0.00928 0.00361 0.00342 12 4ZZ 0.00442 -0.00020 -0.00406 0.00303 0.00086 13 4XY -0.00665 0.00155 0.00954 -0.00954 0.00233 14 4XZ -0.00087 -0.00043 0.00382 0.00149 0.00069 15 4YZ -0.00219 -0.00088 0.00014 0.00047 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-0.13728 -0.13683 -0.29246 0.50926 -0.49437 12 4ZZ -0.39000 0.27612 -0.15074 0.06856 0.33065 13 4XY -0.17137 0.45922 -0.09812 0.50882 0.63095 14 4XZ 0.11255 -0.08288 0.08991 0.01970 0.07767 15 4YZ -0.01840 0.14812 0.00383 0.07931 -0.07753 16 2 C 1S 0.05471 0.02917 -0.02165 0.00170 -0.06893 17 2S 0.25676 -0.14788 0.12133 0.12360 0.12080 18 2PX -0.12376 -0.40728 0.19970 0.30877 0.09456 19 2PY -0.12532 -0.32660 -0.02929 0.35794 -0.04470 20 2PZ 0.01391 0.00139 -0.02702 0.01030 -0.01972 21 3S -2.78521 -1.17250 0.94517 0.19604 2.16112 22 3PX -1.67183 -0.58010 0.38071 0.92136 0.91520 23 3PY 0.30310 -0.23239 0.46117 1.51590 -0.72073 24 3PZ 0.16274 0.06133 -0.01664 0.14023 -0.13669 25 4XX -0.47958 -0.20559 0.52500 0.62850 -0.36379 26 4YY 0.13734 -0.13666 -0.29251 -0.50947 0.49409 27 4ZZ 0.39005 0.27607 -0.15070 -0.06855 -0.33066 28 4XY -0.17128 -0.45917 0.09787 0.50847 0.63118 29 4XZ 0.11259 0.08291 -0.08990 0.01966 0.07767 30 4YZ 0.01840 0.14810 0.00385 -0.07932 0.07749 31 3 C 1S -0.05973 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1.34892 -0.15913 0.73126 1.78146 52 3PX 0.05461 -0.58308 1.00447 -1.43505 0.16938 53 3PY -1.21421 0.56622 -0.00232 0.05559 0.85081 54 3PZ -0.16953 0.05249 0.07976 -0.22564 0.09984 55 4XX -0.21561 0.68242 0.29650 0.13822 0.62279 56 4YY -0.23264 -0.34928 -0.40777 0.04573 -0.50545 57 4ZZ 0.39375 -0.41590 -0.00553 -0.09937 -0.22825 58 4XY 0.03719 -0.42163 0.68165 -0.68633 0.05426 59 4XZ 0.00378 -0.05493 0.10171 -0.02834 0.13970 60 4YZ -0.10818 -0.00925 -0.01566 -0.08081 -0.01815 61 5 H 1S -0.09859 -0.06196 -0.18048 -0.00758 -0.29047 62 2S 0.38458 -0.07377 0.10636 -0.01210 -0.09917 63 6 H 1S 0.09858 -0.06197 -0.18048 0.00758 0.29046 64 2S -0.38460 -0.07375 0.10633 0.01209 0.09918 65 7 H 1S -0.15159 0.16015 0.21746 0.04107 -0.22414 66 2S 0.31101 0.03287 -0.09617 0.00776 -0.03995 67 8 H 1S 0.15161 0.16013 0.21746 -0.04106 0.22415 68 2S -0.31100 0.03291 -0.09619 -0.00775 0.03994 69 9 C 1S 0.01152 0.01244 0.04060 0.00196 0.04633 70 2S -0.19251 -0.01840 -0.10916 0.00260 0.02256 71 2PX -0.11348 0.07506 0.20456 -0.12060 0.13419 72 2PY -0.23208 0.09773 0.09682 -0.14985 0.06503 73 2PZ 0.03799 0.01883 0.03763 0.00370 0.02658 74 3S 0.73963 -0.15417 -0.76774 0.22384 -1.44878 75 3PX -0.71667 0.11283 0.38359 -0.52822 0.40183 76 3PY -0.61063 -0.11625 0.26292 -0.77309 -0.05039 77 3PZ -0.04342 -0.12904 0.08991 0.06999 0.15621 78 4XX 0.56062 0.09578 -0.19075 0.36812 0.01859 79 4YY -0.60275 -0.16076 0.08160 -0.36358 -0.06043 80 4ZZ 0.13254 0.12289 0.19584 0.02617 0.16456 81 4XY 0.09382 -0.16121 -0.33542 0.12434 -0.36800 82 4XZ 0.09059 -0.11247 -0.18028 0.07502 -0.03784 83 4YZ 0.25953 -0.16044 -0.04768 0.14894 0.00309 84 10 H 1S -0.07753 -0.01096 -0.00518 -0.03277 0.01162 85 2S 0.03931 0.05800 -0.00896 0.00738 0.02585 86 11 H 1S -0.10633 -0.08080 -0.07983 -0.01898 -0.03213 87 2S -0.03540 0.00384 -0.01561 0.02204 0.12874 88 12 C 1S -0.01152 0.01245 0.04060 -0.00196 -0.04633 89 2S 0.19251 -0.01842 -0.10915 -0.00260 -0.02256 90 2PX 0.11342 0.07502 0.20455 0.12056 -0.13417 91 2PY -0.23212 -0.09769 -0.09689 -0.14988 0.06506 92 2PZ 0.03799 -0.01884 -0.03763 0.00370 0.02658 93 3S -0.73958 -0.15422 -0.76778 -0.22382 1.44876 94 3PX 0.71650 0.11276 0.38360 0.52801 -0.40184 95 3PY -0.61076 0.11640 -0.26310 -0.77321 -0.05030 96 3PZ -0.04337 0.12903 -0.08990 0.07003 0.15618 97 4XX -0.56054 0.09596 -0.19067 -0.36806 -0.01875 98 4YY 0.60267 -0.16098 0.08151 0.36352 0.06059 99 4ZZ -0.13253 0.12294 0.19584 -0.02616 -0.16456 100 4XY 0.09417 0.16113 0.33552 0.12456 -0.36797 101 4XZ 0.09052 0.11241 0.18027 0.07497 -0.03783 102 4YZ -0.25958 -0.16039 -0.04775 -0.14896 -0.00309 103 13 H 1S 0.07753 -0.01098 -0.00518 0.03278 -0.01163 104 2S -0.03930 0.05802 -0.00896 -0.00737 -0.02585 105 14 H 1S 0.10632 -0.08083 -0.07982 0.01898 0.03213 106 2S 0.03539 0.00384 -0.01560 -0.02204 -0.12873 101 102 103 104 105 V V V V V Eigenvalues -- 4.09509 4.16562 4.17144 4.36386 4.39072 1 1 C 1S -0.26929 -0.14341 0.19077 0.08653 -0.24377 2 2S 1.78831 0.95022 -1.03174 -0.44351 1.42734 3 2PX 0.01742 0.10150 0.15703 0.15325 -0.11867 4 2PY 0.03963 -0.14699 -0.06944 -0.10585 -0.06547 5 2PZ 0.00566 -0.00248 0.00428 0.00538 -0.02463 6 3S 0.60136 0.35955 -0.90139 -0.74415 1.74764 7 3PX -0.03700 -0.03651 -0.24627 -0.23507 0.34930 8 3PY -0.01712 0.14357 0.04484 0.03099 0.16216 9 3PZ -0.00813 -0.00053 -0.03348 -0.02581 0.04619 10 4XX -1.07883 -0.45062 0.81728 0.45159 -1.00411 11 4YY -0.95580 -0.63185 0.64754 0.35862 -1.15934 12 4ZZ -1.04123 -0.56878 0.73144 0.30071 -0.90393 13 4XY -0.00657 -0.05392 -0.07814 -0.12353 0.10722 14 4XZ -0.00893 -0.00127 0.00375 0.01388 0.00884 15 4YZ 0.01483 -0.01811 -0.01872 -0.00941 -0.02286 16 2 C 1S -0.26930 0.14339 0.19076 0.08655 0.24376 17 2S 1.78840 -0.95004 -1.03173 -0.44363 -1.42731 18 2PX 0.01742 -0.10153 0.15704 0.15327 0.11864 19 2PY -0.03962 -0.14696 0.06940 0.10580 -0.06550 20 2PZ -0.00566 -0.00248 -0.00428 -0.00539 -0.02463 21 3S 0.60139 -0.35950 -0.90141 -0.74424 -1.74755 22 3PX -0.03700 0.03653 -0.24630 -0.23509 -0.34922 23 3PY 0.01712 0.14356 -0.04476 -0.03092 0.16225 24 3PZ 0.00813 -0.00052 0.03349 0.02581 0.04620 25 4XX -1.07887 0.45048 0.81730 0.45172 1.00412 26 4YY -0.95587 0.63178 0.64750 0.35865 1.15927 27 4ZZ -1.04129 0.56867 0.73143 0.30078 0.90390 28 4XY 0.00662 -0.05387 0.07809 0.12351 0.10726 29 4XZ 0.00893 -0.00126 -0.00376 -0.01388 0.00884 30 4YZ 0.01482 0.01811 -0.01873 -0.00941 0.02286 31 3 C 1S -0.16068 0.29556 -0.13882 -0.26720 -0.05313 32 2S 1.13741 -1.82684 0.78392 1.55264 0.20485 33 2PX -0.08475 0.01634 0.17178 0.03275 0.17187 34 2PY -0.06921 -0.04816 0.06401 0.14185 0.07182 35 2PZ -0.00123 -0.00955 -0.00284 0.01223 -0.01321 36 3S 0.21850 -0.92379 0.64629 1.75881 0.49654 37 3PX -0.00070 0.00683 -0.23916 0.07644 -0.29119 38 3PY 0.06377 0.08639 -0.13454 -0.38789 -0.17311 39 3PZ -0.01157 0.00369 -0.01986 -0.05704 0.02447 40 4XX -0.55950 1.14358 -0.54992 -1.27906 -0.26101 41 4YY -0.63322 1.14104 -0.56637 -1.03615 -0.20629 42 4ZZ -0.62031 1.14587 -0.50663 -1.00085 -0.17283 43 4XY 0.03028 0.02959 -0.16070 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-0.03071 -0.07088 64 2S -0.23441 0.08849 0.08332 0.04333 0.13588 65 7 H 1S 0.08172 -0.12146 0.07294 0.07901 0.02874 66 2S -0.14515 0.20352 -0.08901 -0.14019 -0.00934 67 8 H 1S 0.08171 0.12147 0.07294 0.07901 -0.02875 68 2S -0.14513 -0.20353 -0.08903 -0.14018 0.00934 69 9 C 1S -0.10849 -0.10166 -0.26833 0.21118 0.25158 70 2S 0.65119 0.47813 1.46748 -1.14481 -1.35308 71 2PX -0.04875 -0.05333 0.01452 -0.09648 -0.02206 72 2PY 0.00698 -0.06353 0.02090 -0.03424 0.06131 73 2PZ -0.00102 -0.02267 -0.00846 -0.00726 -0.01458 74 3S 0.37222 0.49337 1.04473 -1.31598 -1.70399 75 3PX 0.07421 0.07232 0.01515 0.24039 0.01043 76 3PY -0.07807 0.09018 -0.10012 0.06702 -0.11155 77 3PZ -0.06376 0.06779 0.03042 -0.05116 0.00413 78 4XX -0.37726 -0.24152 -0.99127 0.92803 0.91089 79 4YY -0.36432 -0.38480 -0.88998 0.76235 1.08032 80 4ZZ -0.42107 -0.38990 -1.04371 0.77952 0.93646 81 4XY 0.04472 0.08129 0.02253 0.11031 0.00128 82 4XZ 0.01368 0.02423 0.01717 0.03980 -0.00476 83 4YZ -0.00636 0.02848 -0.02413 0.06250 -0.05279 84 10 H 1S 0.06040 0.02588 0.09148 -0.00621 -0.01718 85 2S -0.11418 -0.19210 -0.31383 0.20046 0.29476 86 11 H 1S 0.02614 0.02684 0.07590 -0.03976 -0.02470 87 2S -0.16174 -0.09892 -0.26494 0.15522 0.27019 88 12 C 1S -0.10850 0.10165 -0.26833 0.21116 -0.25160 89 2S 0.65123 -0.47807 1.46749 -1.14472 1.35316 90 2PX -0.04875 0.05331 0.01451 -0.09647 0.02209 91 2PY -0.00696 -0.06354 -0.02090 0.03427 0.06130 92 2PZ 0.00103 -0.02267 0.00846 0.00726 -0.01458 93 3S 0.37226 -0.49334 1.04469 -1.31590 1.70410 94 3PX 0.07423 -0.07229 0.01519 0.24037 -0.01048 95 3PY 0.07804 0.09021 0.10013 -0.06708 -0.11155 96 3PZ 0.06375 0.06781 -0.03043 0.05116 0.00412 97 4XX -0.37729 0.24152 -0.99128 0.92793 -0.91096 98 4YY -0.36434 0.38473 -0.88997 0.76234 -1.08037 99 4ZZ -0.42110 0.38986 -1.04372 0.77946 -0.93652 100 4XY -0.04473 0.08133 -0.02250 -0.11036 0.00123 101 4XZ -0.01368 0.02422 -0.01717 -0.03978 -0.00474 102 4YZ -0.00635 -0.02848 -0.02413 0.06251 0.05278 103 13 H 1S 0.06040 -0.02587 0.09148 -0.00621 0.01718 104 2S -0.11420 0.19209 -0.31383 0.20044 -0.29478 105 14 H 1S 0.02614 -0.02684 0.07590 -0.03976 0.02470 106 2S -0.16175 0.09890 -0.26494 0.15520 -0.27020 106 V Eigenvalues -- 4.61993 1 1 C 1S -0.20043 2 2S 1.05728 3 2PX -0.16003 4 2PY -0.02042 5 2PZ -0.00740 6 3S 2.26156 7 3PX 0.67026 8 3PY 0.40279 9 3PZ 0.07388 10 4XX -0.85290 11 4YY -1.00391 12 4ZZ -0.70211 13 4XY 0.15686 14 4XZ 0.00578 15 4YZ -0.03678 16 2 C 1S 0.20043 17 2S -1.05729 18 2PX 0.16002 19 2PY -0.02047 20 2PZ -0.00740 21 3S -2.26155 22 3PX -0.67017 23 3PY 0.40296 24 3PZ 0.07389 25 4XX 0.85297 26 4YY 1.00385 27 4ZZ 0.70212 28 4XY 0.15690 29 4XZ 0.00578 30 4YZ 0.03677 31 3 C 1S -0.16887 32 2S 0.92162 33 2PX 0.08591 34 2PY 0.12290 35 2PZ 0.00994 36 3S 2.13162 37 3PX 0.06482 38 3PY -0.62787 39 3PZ -0.06456 40 4XX -0.95304 41 4YY -0.66601 42 4ZZ -0.59210 43 4XY -0.01977 44 4XZ 0.05773 45 4YZ 0.00370 46 4 C 1S 0.16887 47 2S -0.92161 48 2PX -0.08589 49 2PY 0.12292 50 2PZ 0.00994 51 3S -2.13163 52 3PX -0.06497 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0.73953 50 2PZ 0.56638 51 3S 0.52844 52 3PX 0.17786 53 3PY 0.23345 54 3PZ 0.41761 55 4XX 0.00059 56 4YY 0.01392 57 4ZZ -0.02388 58 4XY 0.00956 59 4XZ 0.00669 60 4YZ 0.00183 61 5 H 1S 0.53370 62 2S 0.34369 63 6 H 1S 0.53370 64 2S 0.34369 65 7 H 1S 0.53327 66 2S 0.34176 67 8 H 1S 0.53327 68 2S 0.34176 69 9 C 1S 1.99209 70 2S 0.67958 71 2PX 0.70661 72 2PY 0.69356 73 2PZ 0.70822 74 3S 0.59889 75 3PX 0.29998 76 3PY 0.25658 77 3PZ 0.33754 78 4XX 0.00064 79 4YY -0.00258 80 4ZZ 0.00640 81 4XY 0.00982 82 4XZ 0.00709 83 4YZ 0.00529 84 10 H 1S 0.52366 85 2S 0.32889 86 11 H 1S 0.52712 87 2S 0.33298 88 12 C 1S 1.99209 89 2S 0.67958 90 2PX 0.70661 91 2PY 0.69356 92 2PZ 0.70822 93 3S 0.59889 94 3PX 0.29999 95 3PY 0.25657 96 3PZ 0.33754 97 4XX 0.00064 98 4YY -0.00258 99 4ZZ 0.00640 100 4XY 0.00982 101 4XZ 0.00709 102 4YZ 0.00529 103 13 H 1S 0.52366 104 2S 0.32889 105 14 H 1S 0.52712 106 2S 0.33298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826036 0.429373 -0.031660 0.670049 0.361999 -0.049142 2 C 0.429373 4.826046 0.670045 -0.031661 -0.049143 0.361998 3 C -0.031660 0.670045 4.923147 -0.037749 0.006182 -0.049848 4 C 0.670049 -0.031661 -0.037749 4.923142 -0.049849 0.006182 5 H 0.361999 -0.049143 0.006182 -0.049849 0.615716 -0.005752 6 H -0.049142 0.361998 -0.049848 0.006182 -0.005752 0.615714 7 H 0.005217 -0.035647 0.361678 0.000229 -0.000167 -0.007554 8 H -0.035647 0.005217 0.000229 0.361679 -0.007555 -0.000167 9 C -0.030747 -0.028896 -0.028680 0.372577 0.006350 -0.000089 10 H -0.006300 0.003208 0.001183 -0.041682 -0.000180 0.000013 11 H 0.002328 0.000787 0.003512 -0.030315 -0.000145 0.000009 12 C -0.028896 -0.030747 0.372575 -0.028678 -0.000089 0.006350 13 H 0.003208 -0.006300 -0.041681 0.001183 0.000013 -0.000181 14 H 0.000787 0.002328 -0.030315 0.003512 0.000009 -0.000145 7 8 9 10 11 12 1 C 0.005217 -0.035647 -0.030747 -0.006300 0.002328 -0.028896 2 C -0.035647 0.005217 -0.028896 0.003208 0.000787 -0.030747 3 C 0.361678 0.000229 -0.028680 0.001183 0.003512 0.372575 4 C 0.000229 0.361679 0.372577 -0.041682 -0.030315 -0.028678 5 H -0.000167 -0.007555 0.006350 -0.000180 -0.000145 -0.000089 6 H -0.007554 -0.000167 -0.000089 0.000013 0.000009 0.006350 7 H 0.604516 0.000012 0.004286 -0.000051 -0.000150 -0.055424 8 H 0.000012 0.604518 -0.055424 0.002250 -0.004164 0.004286 9 C 0.004286 -0.055424 5.039927 0.360023 0.365533 0.362845 10 H -0.000051 0.002250 0.360023 0.610038 -0.037846 -0.035457 11 H -0.000150 -0.004164 0.365533 -0.037846 0.600890 -0.032547 12 C -0.055424 0.004286 0.362845 -0.035457 -0.032547 5.039929 13 H 0.002250 -0.000051 -0.035456 0.006408 -0.009054 0.360021 14 H -0.004164 -0.000150 -0.032546 -0.009055 0.001262 0.365534 13 14 1 C 0.003208 0.000787 2 C -0.006300 0.002328 3 C -0.041681 -0.030315 4 C 0.001183 0.003512 5 H 0.000013 0.000009 6 H -0.000181 -0.000145 7 H 0.002250 -0.004164 8 H -0.000051 -0.000150 9 C -0.035456 -0.032546 10 H 0.006408 -0.009055 11 H -0.009054 0.001262 12 C 0.360021 0.365534 13 H 0.610039 -0.037847 14 H -0.037847 0.600889 Mulliken charges: 1 1 C -0.116605 2 C -0.116610 3 C -0.118619 4 C -0.118618 5 H 0.122611 6 H 0.122611 7 H 0.124968 8 H 0.124967 9 C -0.299702 10 H 0.147448 11 H 0.139899 12 C -0.299701 13 H 0.147448 14 H 0.139900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006006 2 C 0.006001 3 C 0.006349 4 C 0.006350 9 C -0.012354 12 C -0.012353 Electronic spatial extent (au): = 510.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4270 Y= -0.0001 Z= 0.0000 Tot= 0.4270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1764 YY= -34.7517 ZZ= -38.5386 XY= 0.0000 XZ= 0.0000 YZ= 0.4045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6458 YY= 1.0705 ZZ= -2.7164 XY= 0.0000 XZ= 0.0000 YZ= 0.4045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6430 YYY= -0.0003 ZZZ= 0.0001 XYY= 0.7047 XXY= 0.0007 XXZ= -0.0001 XZZ= 2.9603 YZZ= -0.0004 YYZ= 0.0002 XYZ= -0.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.7988 YYYY= -298.5177 ZZZZ= -58.2271 XXXY= -0.0006 XXXZ= 0.0011 YYYX= 0.0014 YYYZ= 3.8046 ZZZX= -0.0002 ZZZY= -1.5737 XXYY= -103.9805 XXZZ= -65.1015 YYZZ= -66.6076 XXYZ= 2.9676 YYXZ= -0.0002 ZZXY= -0.0003 N-N= 2.183916715675D+02 E-N=-9.765678951381D+02 KE= 2.310714902804D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186276 15.882185 2 O -10.186075 15.887952 3 O -10.180680 15.878434 4 O -10.180676 15.878919 5 O -10.178218 15.878769 6 O -10.177897 15.886309 7 O -0.830389 1.424358 8 O -0.735726 1.479653 9 O -0.735376 1.570325 10 O -0.612177 1.435630 11 O -0.584475 1.400150 12 O -0.500086 0.935338 13 O -0.478412 1.209291 14 O -0.440781 1.001352 15 O -0.418701 1.378109 16 O -0.408721 1.207239 17 O -0.383988 1.202865 18 O -0.363537 1.065776 19 O -0.329059 1.375361 20 O -0.311895 1.340814 21 O -0.300662 1.026419 22 O -0.203235 1.190496 23 V -0.017269 1.267887 24 V 0.088304 1.117898 25 V 0.097563 1.108767 26 V 0.134182 0.915408 27 V 0.137121 1.051101 28 V 0.149925 1.000947 29 V 0.168568 1.265186 30 V 0.174933 1.225196 31 V 0.194418 1.176832 32 V 0.215842 1.086631 33 V 0.237013 1.438715 34 V 0.262695 1.659821 35 V 0.266593 1.448830 36 V 0.346896 1.432060 37 V 0.424963 1.884499 38 V 0.487086 1.512825 39 V 0.501260 1.711700 40 V 0.528973 1.953770 41 V 0.547293 1.768222 42 V 0.584296 2.162307 43 V 0.588101 1.975154 44 V 0.608387 2.152792 45 V 0.610818 2.059618 46 V 0.636944 2.108592 47 V 0.648266 2.481444 48 V 0.655898 2.009195 49 V 0.660836 2.311457 50 V 0.717261 2.239050 51 V 0.732927 2.198313 52 V 0.767243 2.557882 53 V 0.832887 2.604730 54 V 0.852326 2.738023 55 V 0.856898 2.494026 56 V 0.867324 2.721084 57 V 0.876644 2.633790 58 V 0.906968 2.703926 59 V 0.910085 2.465795 60 V 0.938588 2.609476 61 V 0.944948 2.675558 62 V 0.967953 2.496458 63 V 1.048164 2.078324 64 V 1.060964 2.265157 65 V 1.075880 2.199869 66 V 1.168084 2.278164 67 V 1.236000 2.287200 68 V 1.347873 2.475277 69 V 1.365966 2.407125 70 V 1.411389 2.460115 71 V 1.495135 2.628994 72 V 1.515425 2.708985 73 V 1.583997 2.715442 74 V 1.619359 2.785260 75 V 1.724483 3.067068 76 V 1.751302 2.801200 77 V 1.851773 3.072963 78 V 1.872022 3.151830 79 V 1.875769 3.143091 80 V 1.932992 3.326817 81 V 1.961966 3.504488 82 V 2.009141 3.468190 83 V 2.043007 3.296625 84 V 2.063762 3.406890 85 V 2.166258 3.491506 86 V 2.196808 3.570114 87 V 2.218113 3.541424 88 V 2.239737 3.490019 89 V 2.338214 3.661183 90 V 2.361882 3.716127 91 V 2.394568 3.748814 92 V 2.513158 3.906532 93 V 2.540143 4.147221 94 V 2.567393 3.887294 95 V 2.618513 4.104997 96 V 2.678780 4.284729 97 V 2.691426 4.610904 98 V 2.749427 4.433912 99 V 2.960082 4.843467 100 V 3.200211 4.949308 101 V 4.095089 10.159053 102 V 4.165617 10.207455 103 V 4.171441 10.225410 104 V 4.363863 10.191677 105 V 4.390716 10.252619 106 V 4.619934 10.357143 Total kinetic energy from orbitals= 2.310714902804D+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 0.001171082 -0.000166882 -0.001580065 2 6 0.001182603 0.000175998 0.001577079 3 6 -0.001635849 0.004371305 0.003939259 4 6 -0.001625098 -0.004378629 -0.003933389 5 1 0.001296640 -0.003252164 0.000426848 6 1 0.001298712 0.003251859 -0.000426292 7 1 -0.004452504 0.001419260 -0.000350050 8 1 -0.004451628 -0.001419324 0.000348008 9 6 0.008338776 -0.000068794 0.005097851 10 1 -0.000448319 0.000131767 -0.005280301 11 1 -0.004281224 0.002218420 0.004407106 12 6 0.008336921 0.000066498 -0.005098895 13 1 -0.000448066 -0.000131819 0.005280036 14 1 -0.004282046 -0.002217494 -0.004407195 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338776 RMS 0.003393897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006370955 RMS 0.002409059 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 --- 0.00538 0.01268 0.01444 0.01667 0.02007 Eigenvalues --- 0.02026 0.02363 0.03705 0.03855 0.05426 Eigenvalues --- 0.05799 0.09480 0.09546 0.09667 0.12225 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21042 Eigenvalues --- 0.21188 0.21999 0.27793 0.31033 0.31660 Eigenvalues --- 0.32333 0.32333 0.32935 0.32936 0.35135 Eigenvalues --- 0.35135 0.35190 0.35190 0.35504 0.53717 Eigenvalues --- 0.55581 RFO step: Lambda=-2.17163404D-03 EMin= 5.37666828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02456131 RMS(Int)= 0.00052301 Iteration 2 RMS(Cart)= 0.00054228 RMS(Int)= 0.00025817 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 0.00400 0.00000 0.01215 0.01223 2.77983 R2 2.53691 -0.00192 0.00000 -0.00300 -0.00294 2.53397 R3 2.05456 0.00023 0.00000 0.00065 0.00065 2.05521 R4 2.53693 -0.00194 0.00000 -0.00303 -0.00297 2.53397 R5 2.05456 0.00023 0.00000 0.00065 0.00065 2.05521 R6 2.05367 0.00124 0.00000 0.00349 0.00349 2.05716 R7 2.83777 0.00604 0.00000 0.01795 0.01795 2.85571 R8 2.05367 0.00124 0.00000 0.00349 0.00349 2.05716 R9 2.83776 0.00604 0.00000 0.01795 0.01795 2.85571 R10 2.10239 -0.00522 0.00000 -0.01605 -0.01605 2.08634 R11 2.09165 -0.00637 0.00000 -0.01922 -0.01922 2.07243 R12 2.91066 0.00335 0.00000 0.01038 0.01019 2.92086 R13 2.10239 -0.00522 0.00000 -0.01605 -0.01605 2.08634 R14 2.09165 -0.00637 0.00000 -0.01922 -0.01922 2.07243 A1 2.10505 0.00166 0.00000 0.00523 0.00511 2.11015 A2 2.04221 0.00272 0.00000 0.01932 0.01917 2.06138 A3 2.13592 -0.00438 0.00000 -0.02448 -0.02461 2.11131 A4 2.10505 0.00166 0.00000 0.00522 0.00510 2.11015 A5 2.04221 0.00272 0.00000 0.01932 0.01918 2.06139 A6 2.13592 -0.00438 0.00000 -0.02448 -0.02462 2.11131 A7 2.13683 -0.00359 0.00000 -0.02157 -0.02173 2.11510 A8 2.12697 -0.00191 0.00000 -0.01405 -0.01434 2.11263 A9 2.01895 0.00548 0.00000 0.03453 0.03429 2.05323 A10 2.13683 -0.00359 0.00000 -0.02157 -0.02172 2.11511 A11 2.12697 -0.00191 0.00000 -0.01405 -0.01434 2.11263 A12 2.01895 0.00548 0.00000 0.03452 0.03428 2.05323 A13 1.88396 0.00060 0.00000 0.00791 0.00825 1.89221 A14 1.92617 -0.00067 0.00000 -0.00304 -0.00304 1.92313 A15 1.97837 -0.00004 0.00000 -0.00649 -0.00701 1.97136 A16 1.84830 -0.00073 0.00000 -0.00989 -0.00996 1.83833 A17 1.91222 0.00013 0.00000 0.00571 0.00569 1.91791 A18 1.91013 0.00066 0.00000 0.00563 0.00593 1.91606 A19 1.97836 -0.00004 0.00000 -0.00648 -0.00700 1.97136 A20 1.88396 0.00060 0.00000 0.00791 0.00825 1.89221 A21 1.92617 -0.00067 0.00000 -0.00305 -0.00304 1.92312 A22 1.91222 0.00013 0.00000 0.00571 0.00569 1.91791 A23 1.91014 0.00065 0.00000 0.00562 0.00592 1.91606 A24 1.84830 -0.00073 0.00000 -0.00989 -0.00996 1.83833 D1 0.18668 0.00067 0.00000 0.02446 0.02473 0.21141 D2 -2.95257 -0.00001 0.00000 -0.00526 -0.00528 -2.95784 D3 -2.95254 -0.00001 0.00000 -0.00528 -0.00530 -2.95784 D4 0.19140 -0.00069 0.00000 -0.03500 -0.03531 0.15609 D5 3.13625 -0.00083 0.00000 -0.04227 -0.04151 3.09474 D6 0.02779 -0.00015 0.00000 -0.00134 -0.00146 0.02633 D7 -0.00785 -0.00010 0.00000 -0.01083 -0.01055 -0.01840 D8 -3.11631 0.00058 0.00000 0.03010 0.02949 -3.08682 D9 3.13629 -0.00083 0.00000 -0.04231 -0.04154 3.09475 D10 0.02775 -0.00015 0.00000 -0.00129 -0.00142 0.02633 D11 -0.00778 -0.00010 0.00000 -0.01089 -0.01061 -0.01839 D12 -3.11632 0.00058 0.00000 0.03012 0.02952 -3.08681 D13 -0.41129 -0.00059 0.00000 -0.03936 -0.03931 -0.45060 D14 1.71005 -0.00003 0.00000 -0.03074 -0.03082 1.67922 D15 -2.56081 -0.00091 0.00000 -0.03971 -0.03970 -2.60051 D16 2.76126 0.00020 0.00000 -0.00002 0.00040 2.76166 D17 -1.40059 0.00076 0.00000 0.00860 0.00889 -1.39170 D18 0.61174 -0.00013 0.00000 -0.00037 0.00001 0.61174 D19 1.71001 -0.00003 0.00000 -0.03070 -0.03078 1.67922 D20 -2.56085 -0.00091 0.00000 -0.03967 -0.03966 -2.60051 D21 -0.41133 -0.00059 0.00000 -0.03932 -0.03926 -0.45060 D22 -1.40056 0.00076 0.00000 0.00857 0.00885 -1.39170 D23 0.61177 -0.00013 0.00000 -0.00040 -0.00003 0.61174 D24 2.76129 0.00020 0.00000 -0.00005 0.00037 2.76166 D25 0.57350 0.00120 0.00000 0.05950 0.05978 0.63328 D26 -1.53192 0.00037 0.00000 0.04966 0.04988 -1.48205 D27 2.73182 0.00080 0.00000 0.05516 0.05528 2.78711 D28 -1.53192 0.00037 0.00000 0.04967 0.04988 -1.48204 D29 2.64584 -0.00047 0.00000 0.03983 0.03998 2.68582 D30 0.62639 -0.00003 0.00000 0.04533 0.04539 0.67179 D31 2.73182 0.00080 0.00000 0.05517 0.05529 2.78711 D32 0.62640 -0.00003 0.00000 0.04533 0.04539 0.67179 D33 -1.39305 0.00040 0.00000 0.05083 0.05080 -1.34225 Item Value Threshold Converged? Maximum Force 0.006371 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.087894 0.001800 NO RMS Displacement 0.024697 0.001200 NO Predicted change in Energy=-1.135669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914666 1.081008 -0.018313 2 6 0 -1.914488 2.538623 0.179834 3 6 0 -0.770265 3.237232 0.152314 4 6 0 -0.770614 0.382117 0.009212 5 1 0 -2.871104 0.583467 -0.161452 6 1 0 -2.870803 3.036402 0.322962 7 1 0 -0.768853 4.320957 0.255238 8 1 0 -0.769467 -0.701610 -0.093710 9 6 0 0.551845 1.062247 0.277880 10 1 0 0.786377 0.957017 1.351579 11 1 0 1.359938 0.539577 -0.247969 12 6 0 0.552028 2.556776 -0.116351 13 1 0 0.786592 2.661949 -1.190049 14 1 0 1.360246 3.079248 0.409503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471021 0.000000 3 C 2.447053 1.340917 0.000000 4 C 1.340918 2.447055 2.858699 0.000000 5 H 1.087570 2.203231 3.399183 2.117009 0.000000 6 H 2.203232 1.087570 2.117006 3.399186 2.500310 7 H 3.447461 2.120113 1.088603 3.946517 4.308355 8 H 2.120116 3.447464 3.946517 1.088603 2.464323 9 C 2.484303 2.876126 2.548392 1.511178 3.484081 10 H 3.031107 3.342025 3.010107 2.134638 3.975672 11 H 3.326999 3.860190 3.460540 2.151787 4.232154 12 C 2.876123 2.484302 1.511178 2.548390 3.951432 13 H 3.342026 3.031109 2.134641 3.010109 4.330917 14 H 3.860186 3.326997 2.151785 3.460537 4.945628 6 7 8 9 10 6 H 0.000000 7 H 2.464318 0.000000 8 H 4.308359 5.034674 0.000000 9 C 3.951436 3.516240 2.234980 0.000000 10 H 4.330919 3.864815 2.694541 1.104041 0.000000 11 H 4.945632 4.368502 2.469556 1.096684 1.749795 12 C 3.484080 2.234981 3.516239 1.545650 2.183796 13 H 3.975670 2.694544 3.864816 2.183797 3.060500 14 H 4.232151 2.469555 4.368499 2.176954 2.391798 11 12 13 14 11 H 0.000000 12 C 2.176955 0.000000 13 H 2.391800 1.104042 0.000000 14 H 2.623395 1.096684 1.749795 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 -1.264899 -0.729708 -0.092766 2 6 0 -1.264981 0.729566 0.092767 3 6 0 -0.120883 1.428116 0.059203 4 6 0 -0.120721 -1.428130 -0.059201 5 1 0 -2.221247 -1.228640 -0.231594 6 1 0 -2.221386 1.228393 0.231587 7 1 0 -0.119666 2.512691 0.152750 8 1 0 -0.119380 -2.512705 -0.152747 9 6 0 1.201616 -0.745464 0.203570 10 1 0 1.436168 -0.841363 1.278138 11 1 0 2.009803 -1.272518 -0.317741 12 6 0 1.201531 0.745599 -0.203572 13 1 0 1.436074 0.841525 -1.278139 14 1 0 2.009656 1.272744 0.317741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0305505 5.0260326 2.6440142 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 218.1280630820 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001401 -0.000001 -0.000091 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) = -233.418623344 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 -0.001292076 0.002658656 0.001192756 2 6 -0.001293087 -0.002659012 -0.001193238 3 6 0.001774008 0.000940951 0.000033058 4 6 0.001772648 -0.000941239 -0.000033428 5 1 0.000187341 -0.000484785 -0.000208135 6 1 0.000187184 0.000484417 0.000208547 7 1 -0.000942804 -0.000374932 0.000526102 8 1 -0.000943030 0.000375401 -0.000526264 9 6 0.000705580 0.000786350 0.000607109 10 1 -0.000788056 0.000548804 -0.000256771 11 1 0.000357456 0.000374192 -0.000046255 12 6 0.000705706 -0.000785917 -0.000606599 13 1 -0.000788534 -0.000548589 0.000256898 14 1 0.000357666 -0.000374297 0.000046218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659012 RMS 0.000940050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995595 RMS 0.000488460 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= 2.17D-01 DXNew= 5.0454D-01 6.5088D-01 Trust test= 1.05D+00 RLast= 2.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.01273 0.01482 0.01641 0.01993 Eigenvalues --- 0.02070 0.02348 0.03717 0.03923 0.05406 Eigenvalues --- 0.05912 0.09457 0.09515 0.09743 0.12179 Eigenvalues --- 0.13968 0.15957 0.15996 0.15997 0.20844 Eigenvalues --- 0.21202 0.21999 0.28145 0.30911 0.31024 Eigenvalues --- 0.32174 0.32333 0.32935 0.33118 0.35133 Eigenvalues --- 0.35135 0.35190 0.35208 0.37367 0.53714 Eigenvalues --- 0.56278 RFO step: Lambda=-2.27848042D-04 EMin= 5.11095247D-03 Quartic linear search produced a step of 0.10289. Iteration 1 RMS(Cart)= 0.01975172 RMS(Int)= 0.00022356 Iteration 2 RMS(Cart)= 0.00024929 RMS(Int)= 0.00007106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77983 -0.00200 0.00126 -0.00543 -0.00411 2.77571 R2 2.53397 0.00107 -0.00030 0.00237 0.00211 2.53607 R3 2.05521 0.00008 0.00007 0.00025 0.00032 2.05553 R4 2.53397 0.00107 -0.00031 0.00237 0.00211 2.53607 R5 2.05521 0.00008 0.00007 0.00026 0.00032 2.05553 R6 2.05716 -0.00032 0.00036 -0.00106 -0.00071 2.05646 R7 2.85571 0.00042 0.00185 0.00079 0.00262 2.85833 R8 2.05716 -0.00032 0.00036 -0.00107 -0.00071 2.05646 R9 2.85571 0.00042 0.00185 0.00080 0.00262 2.85833 R10 2.08634 -0.00047 -0.00165 -0.00136 -0.00301 2.08332 R11 2.07243 0.00011 -0.00198 0.00064 -0.00134 2.07109 R12 2.92086 -0.00133 0.00105 -0.00622 -0.00526 2.91560 R13 2.08634 -0.00047 -0.00165 -0.00136 -0.00302 2.08332 R14 2.07243 0.00011 -0.00198 0.00064 -0.00134 2.07109 A1 2.11015 -0.00006 0.00053 -0.00127 -0.00081 2.10935 A2 2.06138 0.00058 0.00197 0.00417 0.00614 2.06752 A3 2.11131 -0.00051 -0.00253 -0.00266 -0.00519 2.10612 A4 2.11015 -0.00006 0.00053 -0.00127 -0.00081 2.10935 A5 2.06139 0.00058 0.00197 0.00416 0.00614 2.06752 A6 2.11131 -0.00051 -0.00253 -0.00266 -0.00519 2.10612 A7 2.11510 -0.00109 -0.00224 -0.00565 -0.00784 2.10726 A8 2.11263 0.00010 -0.00147 -0.00209 -0.00371 2.10892 A9 2.05323 0.00099 0.00353 0.00772 0.01127 2.06450 A10 2.11511 -0.00109 -0.00224 -0.00565 -0.00784 2.10726 A11 2.11263 0.00010 -0.00148 -0.00209 -0.00371 2.10892 A12 2.05323 0.00099 0.00353 0.00772 0.01127 2.06450 A13 1.89221 0.00000 0.00085 -0.00154 -0.00061 1.89159 A14 1.92313 0.00033 -0.00031 0.00629 0.00605 1.92918 A15 1.97136 -0.00008 -0.00072 -0.00586 -0.00686 1.96450 A16 1.83833 0.00028 -0.00102 0.00591 0.00484 1.84318 A17 1.91791 -0.00010 0.00059 -0.00194 -0.00132 1.91659 A18 1.91606 -0.00041 0.00061 -0.00205 -0.00131 1.91474 A19 1.97136 -0.00008 -0.00072 -0.00586 -0.00687 1.96450 A20 1.89221 0.00000 0.00085 -0.00154 -0.00062 1.89159 A21 1.92312 0.00033 -0.00031 0.00630 0.00605 1.92918 A22 1.91791 -0.00010 0.00059 -0.00194 -0.00132 1.91659 A23 1.91606 -0.00041 0.00061 -0.00204 -0.00131 1.91474 A24 1.83833 0.00028 -0.00103 0.00591 0.00484 1.84318 D1 0.21141 -0.00020 0.00254 -0.00062 0.00193 0.21334 D2 -2.95784 -0.00001 -0.00054 0.00886 0.00832 -2.94952 D3 -2.95784 -0.00001 -0.00055 0.00885 0.00831 -2.94953 D4 0.15609 0.00018 -0.00363 0.01833 0.01470 0.17079 D5 3.09474 0.00021 -0.00427 0.00968 0.00551 3.10025 D6 0.02633 0.00010 -0.00015 0.00969 0.00951 0.03584 D7 -0.01840 -0.00001 -0.00109 -0.00017 -0.00119 -0.01959 D8 -3.08682 -0.00011 0.00303 -0.00016 0.00281 -3.08400 D9 3.09475 0.00021 -0.00427 0.00968 0.00551 3.10025 D10 0.02633 0.00010 -0.00015 0.00968 0.00951 0.03584 D11 -0.01839 -0.00001 -0.00109 -0.00018 -0.00120 -0.01959 D12 -3.08681 -0.00011 0.00304 -0.00018 0.00280 -3.08401 D13 -0.45060 -0.00024 -0.00404 -0.02670 -0.03073 -0.48133 D14 1.67922 -0.00041 -0.00317 -0.03411 -0.03731 1.64191 D15 -2.60051 0.00011 -0.00409 -0.02454 -0.02860 -2.62911 D16 2.76166 -0.00026 0.00004 -0.02617 -0.02606 2.73560 D17 -1.39170 -0.00043 0.00091 -0.03358 -0.03264 -1.42435 D18 0.61174 0.00009 0.00000 -0.02401 -0.02393 0.58781 D19 1.67922 -0.00041 -0.00317 -0.03411 -0.03731 1.64192 D20 -2.60051 0.00011 -0.00408 -0.02455 -0.02859 -2.62911 D21 -0.45060 -0.00024 -0.00404 -0.02671 -0.03073 -0.48133 D22 -1.39170 -0.00043 0.00091 -0.03357 -0.03264 -1.42435 D23 0.61174 0.00009 0.00000 -0.02401 -0.02393 0.58781 D24 2.76166 -0.00026 0.00004 -0.02617 -0.02606 2.73560 D25 0.63328 0.00007 0.00615 0.03276 0.03891 0.67219 D26 -1.48205 0.00019 0.00513 0.04010 0.04526 -1.43679 D27 2.78711 0.00014 0.00569 0.03524 0.04092 2.82803 D28 -1.48204 0.00019 0.00513 0.04009 0.04525 -1.43679 D29 2.68582 0.00031 0.00411 0.04744 0.05160 2.73742 D30 0.67179 0.00026 0.00467 0.04258 0.04726 0.71905 D31 2.78711 0.00014 0.00569 0.03524 0.04092 2.82803 D32 0.67179 0.00026 0.00467 0.04258 0.04726 0.71905 D33 -1.34225 0.00021 0.00523 0.03772 0.04293 -1.29932 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.064703 0.001800 NO RMS Displacement 0.019793 0.001200 NO Predicted change in Energy=-1.263354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911707 1.082822 -0.023437 2 6 0 -1.911529 2.536808 0.184954 3 6 0 -0.765919 3.235424 0.161193 4 6 0 -0.766269 0.383923 0.000331 5 1 0 -2.864567 0.581390 -0.177719 6 1 0 -2.864266 3.038474 0.339234 7 1 0 -0.771751 4.317390 0.277636 8 1 0 -0.772366 -0.698041 -0.116112 9 6 0 0.552506 1.066465 0.288112 10 1 0 0.760672 0.979630 1.367239 11 1 0 1.374041 0.542637 -0.213730 12 6 0 0.552689 2.552559 -0.126581 13 1 0 0.760880 2.639343 -1.205706 14 1 0 1.374351 3.076186 0.375264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468845 0.000000 3 C 2.445530 1.342032 0.000000 4 C 1.342033 2.445530 2.856035 0.000000 5 H 1.087740 2.205329 3.400453 2.115077 0.000000 6 H 2.205329 1.087740 2.115075 3.400454 2.510877 7 H 3.442757 2.116165 1.088229 3.943233 4.306382 8 H 2.116166 3.442758 3.943233 1.088229 2.453170 9 C 2.483883 2.871239 2.541404 1.512564 3.482626 10 H 3.014338 3.311081 2.978865 2.134209 3.960789 11 H 3.335288 3.864018 3.459928 2.156835 4.238938 12 C 2.871239 2.483882 1.512564 2.541405 3.945347 13 H 3.311079 3.014336 2.134209 2.978864 4.293693 14 H 3.864019 3.335288 2.156835 3.459929 4.949568 6 7 8 9 10 6 H 0.000000 7 H 2.453169 0.000000 8 H 4.306383 5.030864 0.000000 9 C 3.945347 3.510310 2.243249 0.000000 10 H 4.293694 3.830953 2.713874 1.102446 0.000000 11 H 4.949567 4.369740 2.481103 1.095975 1.751184 12 C 3.482625 2.243248 3.510310 1.542869 2.179188 13 H 3.960787 2.713873 3.830952 2.179188 3.061812 14 H 4.238937 2.481103 4.369741 2.173017 2.399201 11 12 13 14 11 H 0.000000 12 C 2.173016 0.000000 13 H 2.399200 1.102446 0.000000 14 H 2.601113 1.095975 1.751184 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 -1.263788 -0.728255 -0.095025 2 6 0 -1.263794 0.728243 0.095024 3 6 0 -0.118274 1.426650 0.062455 4 6 0 -0.118261 -1.426652 -0.062455 5 1 0 -2.216584 -1.231713 -0.242971 6 1 0 -2.216595 1.231692 0.242973 7 1 0 -0.124244 2.509997 0.165252 8 1 0 -0.124219 -2.509999 -0.165252 9 6 0 1.200428 -0.740369 0.216695 10 1 0 1.408608 -0.813570 1.296829 11 1 0 2.022028 -1.270376 -0.278508 12 6 0 1.200421 0.740380 -0.216695 13 1 0 1.408598 0.813583 -1.296830 14 1 0 2.022017 1.270396 0.278507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0420207 5.0273297 2.6536784 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 218.2744357553 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001313 0.000000 0.000026 Ang= 0.15 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) = -233.418805044 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 -0.000597659 0.001265399 0.000230628 2 6 -0.000598657 -0.001265798 -0.000230340 3 6 0.000966587 0.000343700 -0.000299723 4 6 0.000965795 -0.000343420 0.000299615 5 1 0.000012598 0.000038039 -0.000116220 6 1 0.000012450 -0.000038023 0.000116072 7 1 -0.000006562 -0.000163517 0.000290362 8 1 -0.000006546 0.000163627 -0.000290264 9 6 -0.000458133 0.000171408 -0.000571894 10 1 -0.000329015 0.000330689 0.000634393 11 1 0.000413157 -0.000161382 -0.000140021 12 6 -0.000458113 -0.000171331 0.000571837 13 1 -0.000329003 -0.000330622 -0.000634459 14 1 0.000413102 0.000161231 0.000140016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265798 RMS 0.000472221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004144 RMS 0.000240293 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= -1.82D-04 DEPred=-1.26D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.4853D-01 5.2254D-01 Trust test= 1.44D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 ITU= 1 1 0 Eigenvalues --- 0.00250 0.01275 0.01474 0.01634 0.01986 Eigenvalues --- 0.02120 0.02344 0.03757 0.03979 0.05430 Eigenvalues --- 0.05911 0.09296 0.09439 0.09775 0.12117 Eigenvalues --- 0.15934 0.15951 0.15998 0.16113 0.20712 Eigenvalues --- 0.21131 0.21999 0.28060 0.31012 0.31659 Eigenvalues --- 0.32333 0.32913 0.32935 0.34501 0.35135 Eigenvalues --- 0.35142 0.35190 0.35223 0.37735 0.53679 Eigenvalues --- 0.55673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.45869528D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83629 -0.83629 Iteration 1 RMS(Cart)= 0.03062205 RMS(Int)= 0.00051515 Iteration 2 RMS(Cart)= 0.00058205 RMS(Int)= 0.00016552 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77571 -0.00100 -0.00344 -0.00072 -0.00402 2.77170 R2 2.53607 0.00066 0.00176 0.00105 0.00290 2.53897 R3 2.05553 -0.00001 0.00027 -0.00016 0.00011 2.05564 R4 2.53607 0.00066 0.00176 0.00105 0.00290 2.53897 R5 2.05553 -0.00001 0.00027 -0.00016 0.00011 2.05564 R6 2.05646 -0.00013 -0.00059 0.00001 -0.00058 2.05588 R7 2.85833 -0.00038 0.00219 -0.00227 -0.00014 2.85819 R8 2.05646 -0.00013 -0.00059 0.00001 -0.00058 2.05588 R9 2.85833 -0.00039 0.00219 -0.00227 -0.00014 2.85819 R10 2.08332 0.00053 -0.00252 0.00293 0.00041 2.08373 R11 2.07109 0.00045 -0.00112 0.00132 0.00020 2.07129 R12 2.91560 -0.00047 -0.00440 -0.00045 -0.00500 2.91059 R13 2.08332 0.00053 -0.00252 0.00293 0.00041 2.08373 R14 2.07109 0.00045 -0.00112 0.00132 0.00020 2.07129 A1 2.10935 -0.00004 -0.00068 -0.00098 -0.00184 2.10751 A2 2.06752 0.00000 0.00513 -0.00059 0.00463 2.07215 A3 2.10612 0.00004 -0.00434 0.00144 -0.00282 2.10330 A4 2.10935 -0.00004 -0.00067 -0.00099 -0.00184 2.10751 A5 2.06752 0.00000 0.00513 -0.00058 0.00463 2.07215 A6 2.10612 0.00004 -0.00434 0.00144 -0.00282 2.10330 A7 2.10726 -0.00004 -0.00656 0.00343 -0.00294 2.10432 A8 2.10892 -0.00003 -0.00310 -0.00343 -0.00690 2.10202 A9 2.06450 0.00007 0.00943 0.00020 0.00980 2.07431 A10 2.10726 -0.00004 -0.00656 0.00343 -0.00294 2.10432 A11 2.10892 -0.00003 -0.00310 -0.00343 -0.00690 2.10202 A12 2.06450 0.00007 0.00943 0.00020 0.00980 2.07431 A13 1.89159 0.00003 -0.00051 -0.00022 -0.00061 1.89098 A14 1.92918 0.00000 0.00506 0.00092 0.00619 1.93537 A15 1.96450 0.00004 -0.00574 -0.00389 -0.01032 1.95418 A16 1.84318 0.00017 0.00405 0.00221 0.00616 1.84934 A17 1.91659 -0.00017 -0.00111 -0.00173 -0.00275 1.91383 A18 1.91474 -0.00007 -0.00110 0.00303 0.00221 1.91695 A19 1.96450 0.00004 -0.00574 -0.00389 -0.01032 1.95418 A20 1.89159 0.00003 -0.00052 -0.00022 -0.00061 1.89098 A21 1.92918 0.00000 0.00506 0.00092 0.00619 1.93537 A22 1.91659 -0.00017 -0.00111 -0.00173 -0.00275 1.91383 A23 1.91474 -0.00007 -0.00110 0.00303 0.00221 1.91695 A24 1.84318 0.00017 0.00405 0.00221 0.00616 1.84934 D1 0.21334 0.00008 0.00162 0.01980 0.02134 0.23468 D2 -2.94952 0.00008 0.00696 0.01303 0.01996 -2.92956 D3 -2.94953 0.00008 0.00695 0.01304 0.01997 -2.92956 D4 0.17079 0.00009 0.01229 0.00627 0.01859 0.18938 D5 3.10025 0.00002 0.00461 -0.00407 0.00061 3.10086 D6 0.03584 -0.00006 0.00795 -0.00725 0.00069 0.03653 D7 -0.01959 0.00002 -0.00099 0.00287 0.00191 -0.01768 D8 -3.08400 -0.00007 0.00235 -0.00032 0.00199 -3.08201 D9 3.10025 0.00002 0.00461 -0.00407 0.00060 3.10086 D10 0.03584 -0.00006 0.00795 -0.00725 0.00069 0.03653 D11 -0.01959 0.00002 -0.00101 0.00288 0.00191 -0.01768 D12 -3.08401 -0.00007 0.00234 -0.00031 0.00200 -3.08201 D13 -0.48133 -0.00006 -0.02570 -0.01491 -0.04052 -0.52185 D14 1.64191 -0.00022 -0.03120 -0.01976 -0.05098 1.59094 D15 -2.62911 0.00000 -0.02391 -0.01674 -0.04052 -2.66963 D16 2.73560 -0.00014 -0.02179 -0.01817 -0.03990 2.69570 D17 -1.42435 -0.00030 -0.02730 -0.02301 -0.05036 -1.47470 D18 0.58781 -0.00008 -0.02001 -0.01999 -0.03990 0.54791 D19 1.64192 -0.00022 -0.03120 -0.01976 -0.05098 1.59094 D20 -2.62911 0.00000 -0.02391 -0.01674 -0.04052 -2.66963 D21 -0.48133 -0.00006 -0.02570 -0.01491 -0.04052 -0.52184 D22 -1.42435 -0.00030 -0.02730 -0.02302 -0.05036 -1.47470 D23 0.58781 -0.00008 -0.02001 -0.01999 -0.03991 0.54791 D24 2.73560 -0.00014 -0.02180 -0.01817 -0.03990 2.69570 D25 0.67219 0.00012 0.03254 0.02594 0.05844 0.73063 D26 -1.43679 0.00016 0.03785 0.03002 0.06790 -1.36888 D27 2.82803 0.00009 0.03422 0.02661 0.06078 2.88880 D28 -1.43679 0.00016 0.03784 0.03003 0.06790 -1.36889 D29 2.73742 0.00021 0.04315 0.03411 0.07736 2.81478 D30 0.71905 0.00014 0.03952 0.03070 0.07024 0.78929 D31 2.82803 0.00009 0.03422 0.02662 0.06078 2.88880 D32 0.71905 0.00014 0.03953 0.03070 0.07024 0.78929 D33 -1.29932 0.00007 0.03590 0.02729 0.06311 -1.23621 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.101033 0.001800 NO RMS Displacement 0.030735 0.001200 NO Predicted change in Energy=-8.657001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906177 1.085803 -0.035963 2 6 0 -1.905999 2.533825 0.197481 3 6 0 -0.759202 3.233426 0.173371 4 6 0 -0.759551 0.385920 -0.011845 5 1 0 -2.855888 0.584127 -0.208220 6 1 0 -2.855588 3.035734 0.369733 7 1 0 -0.766585 4.312792 0.309370 8 1 0 -0.767199 -0.693444 -0.147847 9 6 0 0.550660 1.072427 0.303869 10 1 0 0.719580 1.014258 1.391964 11 1 0 1.390891 0.543293 -0.160266 12 6 0 0.550842 2.546597 -0.142338 13 1 0 0.719780 2.604724 -1.230432 14 1 0 1.391201 3.075525 0.321800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466718 0.000000 3 C 2.443697 1.343565 0.000000 4 C 1.343565 2.443697 2.853524 0.000000 5 H 1.087797 2.206401 3.400072 2.114823 0.000000 6 H 2.206400 1.087797 2.114823 3.400072 2.518811 7 H 3.439677 2.115540 1.087925 3.939994 4.305349 8 H 2.115540 3.439678 3.939994 1.087925 2.449174 9 C 2.480265 2.860451 2.530353 1.512489 3.479259 10 H 2.989764 3.260297 2.931974 2.133851 3.940758 11 H 3.343714 3.867775 3.459918 2.161295 4.247245 12 C 2.860450 2.480264 1.512489 2.530353 3.932104 13 H 3.260295 2.989762 2.133851 2.931973 4.232390 14 H 3.867775 3.343714 2.161295 3.459918 4.952348 6 7 8 9 10 6 H 0.000000 7 H 2.449174 0.000000 8 H 4.305349 5.027071 0.000000 9 C 3.932104 3.497875 2.249244 0.000000 10 H 4.232393 3.776377 2.738207 1.102664 0.000000 11 H 4.952347 4.368568 2.487372 1.096080 1.755530 12 C 3.479259 2.249244 3.497875 1.540220 2.174998 13 H 3.940755 2.738205 3.776374 2.174998 3.067009 14 H 4.247246 2.487373 4.368568 2.172379 2.417674 11 12 13 14 11 H 0.000000 12 C 2.172379 0.000000 13 H 2.417673 1.102664 0.000000 14 H 2.577710 1.096080 1.755530 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 -1.260621 -0.726111 -0.102894 2 6 0 -1.260629 0.726099 0.102893 3 6 0 -0.113921 1.425260 0.065441 4 6 0 -0.113906 -1.425261 -0.065439 5 1 0 -2.210269 -1.231103 -0.265548 6 1 0 -2.210282 1.231080 0.265547 7 1 0 -0.121442 2.507022 0.180832 8 1 0 -0.121416 -2.507023 -0.180833 9 6 0 1.196218 -0.732690 0.237119 10 1 0 1.365148 -0.770077 1.326125 11 1 0 2.036515 -1.270472 -0.216845 12 6 0 1.196210 0.732703 -0.237119 13 1 0 1.365137 0.770090 -1.326125 14 1 0 2.036502 1.270493 0.216843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529397 5.0394648 2.6712281 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 218.5240078124 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002102 0.000000 0.000000 Ang= 0.24 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) = -233.418899065 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000194717 -0.000455083 0.000096503 2 6 0.000194210 0.000454657 -0.000096263 3 6 -0.000387780 -0.000239059 -0.000287356 4 6 -0.000388084 0.000239562 0.000286923 5 1 -0.000140865 0.000358726 -0.000087809 6 1 -0.000140909 -0.000358610 0.000087754 7 1 0.000458089 -0.000029720 0.000107803 8 1 0.000458099 0.000029576 -0.000107622 9 6 -0.000385390 -0.000116815 -0.000877198 10 1 0.000128230 0.000184823 0.000530549 11 1 0.000133358 -0.000211763 -0.000039791 12 6 -0.000385296 0.000116735 0.000877191 13 1 0.000128186 -0.000184802 -0.000530507 14 1 0.000133435 0.000211772 0.000039821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877198 RMS 0.000327372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532762 RMS 0.000186132 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= -9.40D-05 DEPred=-8.66D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.7881D-01 7.6779D-01 Trust test= 1.09D+00 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.01278 0.01455 0.01631 0.01982 Eigenvalues --- 0.02116 0.02342 0.03812 0.04072 0.05460 Eigenvalues --- 0.05996 0.09106 0.09334 0.09750 0.12028 Eigenvalues --- 0.15949 0.15968 0.15997 0.17818 0.20519 Eigenvalues --- 0.21015 0.21999 0.27913 0.30990 0.31593 Eigenvalues --- 0.32333 0.32935 0.32977 0.35089 0.35135 Eigenvalues --- 0.35190 0.35196 0.35458 0.37285 0.53622 Eigenvalues --- 0.55655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.36510865D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21357 -0.50453 0.29096 Iteration 1 RMS(Cart)= 0.00286116 RMS(Int)= 0.00003769 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00003716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77170 0.00006 0.00034 -0.00008 0.00022 2.77192 R2 2.53897 -0.00006 0.00001 -0.00015 -0.00016 2.53881 R3 2.05564 -0.00003 -0.00007 0.00001 -0.00006 2.05558 R4 2.53897 -0.00006 0.00001 -0.00015 -0.00016 2.53881 R5 2.05564 -0.00003 -0.00007 0.00001 -0.00006 2.05558 R6 2.05588 -0.00002 0.00008 -0.00013 -0.00005 2.05583 R7 2.85819 -0.00025 -0.00079 0.00041 -0.00037 2.85782 R8 2.05588 -0.00002 0.00008 -0.00013 -0.00005 2.05583 R9 2.85819 -0.00025 -0.00079 0.00041 -0.00037 2.85782 R10 2.08373 0.00053 0.00097 0.00045 0.00141 2.08515 R11 2.07129 0.00022 0.00043 -0.00003 0.00040 2.07169 R12 2.91059 -0.00016 0.00046 -0.00128 -0.00078 2.90982 R13 2.08373 0.00053 0.00097 0.00045 0.00141 2.08515 R14 2.07129 0.00022 0.00043 -0.00003 0.00040 2.07169 A1 2.10751 -0.00004 -0.00016 -0.00015 -0.00028 2.10723 A2 2.07215 -0.00036 -0.00080 -0.00128 -0.00210 2.07006 A3 2.10330 0.00040 0.00091 0.00154 0.00244 2.10573 A4 2.10751 -0.00004 -0.00016 -0.00015 -0.00028 2.10723 A5 2.07215 -0.00036 -0.00080 -0.00128 -0.00210 2.07006 A6 2.10330 0.00040 0.00091 0.00154 0.00244 2.10573 A7 2.10432 0.00044 0.00165 0.00106 0.00267 2.10699 A8 2.10202 0.00001 -0.00039 0.00029 -0.00003 2.10199 A9 2.07431 -0.00044 -0.00119 -0.00105 -0.00228 2.07202 A10 2.10432 0.00044 0.00165 0.00106 0.00267 2.10699 A11 2.10202 0.00001 -0.00039 0.00029 -0.00003 2.10199 A12 2.07431 -0.00045 -0.00119 -0.00105 -0.00228 2.07202 A13 1.89098 0.00008 0.00005 0.00106 0.00108 1.89206 A14 1.93537 -0.00006 -0.00044 0.00044 -0.00004 1.93532 A15 1.95418 0.00005 -0.00021 -0.00014 -0.00019 1.95399 A16 1.84934 0.00002 -0.00009 0.00008 0.00001 1.84935 A17 1.91383 -0.00018 -0.00020 -0.00193 -0.00216 1.91168 A18 1.91695 0.00008 0.00085 0.00046 0.00126 1.91821 A19 1.95418 0.00005 -0.00021 -0.00014 -0.00019 1.95399 A20 1.89098 0.00008 0.00005 0.00106 0.00108 1.89206 A21 1.93537 -0.00006 -0.00044 0.00045 -0.00004 1.93533 A22 1.91383 -0.00018 -0.00020 -0.00193 -0.00215 1.91168 A23 1.91695 0.00008 0.00085 0.00046 0.00126 1.91821 A24 1.84934 0.00002 -0.00009 0.00008 0.00001 1.84935 D1 0.23468 0.00002 0.00399 -0.00220 0.00182 0.23650 D2 -2.92956 0.00006 0.00184 0.00316 0.00500 -2.92456 D3 -2.92956 0.00006 0.00185 0.00315 0.00500 -2.92456 D4 0.18938 0.00009 -0.00031 0.00851 0.00819 0.19757 D5 3.10086 0.00001 -0.00147 0.00601 0.00453 3.10539 D6 0.03653 -0.00003 -0.00262 0.00162 -0.00099 0.03554 D7 -0.01768 -0.00002 0.00075 0.00060 0.00134 -0.01634 D8 -3.08201 -0.00006 -0.00039 -0.00380 -0.00419 -3.08620 D9 3.10086 0.00001 -0.00147 0.00602 0.00454 3.10539 D10 0.03653 -0.00003 -0.00262 0.00162 -0.00100 0.03553 D11 -0.01768 -0.00002 0.00076 0.00060 0.00134 -0.01634 D12 -3.08201 -0.00006 -0.00039 -0.00380 -0.00419 -3.08620 D13 -0.52185 0.00005 0.00029 -0.00084 -0.00056 -0.52241 D14 1.59094 -0.00008 -0.00003 -0.00263 -0.00265 1.58829 D15 -2.66963 -0.00004 -0.00033 -0.00167 -0.00203 -2.67166 D16 2.69570 -0.00003 -0.00094 -0.00526 -0.00620 2.68950 D17 -1.47470 -0.00016 -0.00126 -0.00704 -0.00829 -1.48299 D18 0.54791 -0.00013 -0.00156 -0.00608 -0.00767 0.54025 D19 1.59094 -0.00008 -0.00003 -0.00263 -0.00265 1.58829 D20 -2.66963 -0.00004 -0.00033 -0.00167 -0.00203 -2.67166 D21 -0.52184 0.00005 0.00029 -0.00084 -0.00057 -0.52241 D22 -1.47470 -0.00016 -0.00126 -0.00704 -0.00829 -1.48299 D23 0.54791 -0.00013 -0.00156 -0.00608 -0.00766 0.54025 D24 2.69570 -0.00003 -0.00094 -0.00525 -0.00620 2.68950 D25 0.73063 -0.00003 0.00116 0.00015 0.00133 0.73196 D26 -1.36888 -0.00005 0.00133 0.00021 0.00154 -1.36734 D27 2.88880 -0.00001 0.00107 0.00096 0.00205 2.89085 D28 -1.36889 -0.00005 0.00134 0.00021 0.00154 -1.36734 D29 2.81478 -0.00007 0.00151 0.00027 0.00175 2.81654 D30 0.78929 -0.00003 0.00125 0.00102 0.00227 0.79155 D31 2.88880 -0.00001 0.00108 0.00096 0.00205 2.89085 D32 0.78929 -0.00003 0.00125 0.00102 0.00227 0.79155 D33 -1.23621 0.00000 0.00099 0.00177 0.00278 -1.23344 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.008084 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-6.858264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906408 1.085763 -0.036077 2 6 0 -1.906231 2.533866 0.197595 3 6 0 -0.759438 3.233273 0.172485 4 6 0 -0.759787 0.386074 -0.010961 5 1 0 -2.856801 0.586738 -0.212028 6 1 0 -2.856502 3.033123 0.373543 7 1 0 -0.763243 4.312115 0.312520 8 1 0 -0.763857 -0.692767 -0.150996 9 6 0 0.550022 1.072915 0.304766 10 1 0 0.718285 1.018536 1.393917 11 1 0 1.390861 0.542254 -0.157017 12 6 0 0.550205 2.546110 -0.143235 13 1 0 0.718486 2.600447 -1.232385 14 1 0 1.391172 3.076564 0.318553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466835 0.000000 3 C 2.443530 1.343478 0.000000 4 C 1.343478 2.443530 2.853102 0.000000 5 H 1.087764 2.205148 3.398665 2.116166 0.000000 6 H 2.205148 1.087764 2.116166 3.398665 2.515490 7 H 3.440595 2.117026 1.087899 3.939346 4.305411 8 H 2.117026 3.440595 3.939346 1.087899 2.453829 9 C 2.479998 2.859903 2.529690 1.512295 3.479926 10 H 2.989719 3.258143 2.929270 2.135039 3.942937 11 H 3.343952 3.868214 3.460338 2.161253 4.248251 12 C 2.859903 2.479998 1.512295 2.529690 3.930847 13 H 3.258143 2.989718 2.135039 2.929269 4.228337 14 H 3.868215 3.343952 2.161253 3.460338 4.952375 6 7 8 9 10 6 H 0.000000 7 H 2.453829 0.000000 8 H 4.305411 5.026300 0.000000 9 C 3.930846 3.495303 2.247583 0.000000 10 H 4.228336 3.769881 2.740814 1.103412 0.000000 11 H 4.952374 4.367205 2.483571 1.096291 1.756303 12 C 3.479926 2.247583 3.495303 1.539809 2.173608 13 H 3.942937 2.740814 3.769881 2.173608 3.065927 14 H 4.248251 2.483571 4.367205 2.173093 2.417574 11 12 13 14 11 H 0.000000 12 C 2.173093 0.000000 13 H 2.417574 1.103412 0.000000 14 H 2.578545 1.096291 1.756303 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 -1.260607 -0.726152 -0.102953 2 6 0 -1.260604 0.726159 0.102953 3 6 0 -0.113895 1.425095 0.064452 4 6 0 -0.113902 -1.425094 -0.064452 5 1 0 -2.210940 -1.228568 -0.269313 6 1 0 -2.210934 1.228579 0.269315 7 1 0 -0.117829 2.506419 0.183807 8 1 0 -0.117842 -2.506419 -0.183807 9 6 0 1.195826 -0.732177 0.238062 10 1 0 1.364098 -0.765674 1.328053 11 1 0 2.036727 -1.271480 -0.213482 12 6 0 1.195830 0.732171 -0.238062 13 1 0 1.364102 0.765667 -1.328053 14 1 0 2.036734 1.271470 0.213482 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546323 5.0395588 2.6723368 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 218.5407731126 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 0.000000 0.000004 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) = -233.418910232 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000159831 -0.000279549 -0.000133627 2 6 0.000159782 0.000279430 0.000133734 3 6 -0.000192225 -0.000097382 -0.000037188 4 6 -0.000192283 0.000097505 0.000037299 5 1 -0.000050939 0.000107167 -0.000008622 6 1 -0.000050966 -0.000107110 0.000008526 7 1 0.000146567 -0.000003485 -0.000011902 8 1 0.000146590 0.000003459 0.000011918 9 6 -0.000094595 0.000009869 -0.000058339 10 1 0.000017120 -0.000015146 0.000131897 11 1 0.000014290 -0.000074866 -0.000011181 12 6 -0.000094610 -0.000009896 0.000058240 13 1 0.000017191 0.000015132 -0.000131933 14 1 0.000014246 0.000074873 0.000011179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279549 RMS 0.000107229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149620 RMS 0.000062385 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= -1.12D-05 DEPred=-6.86D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.2913D+00 7.6996D-02 Trust test= 1.63D+00 RLast= 2.57D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.01278 0.01334 0.01633 0.01981 Eigenvalues --- 0.02226 0.02344 0.03812 0.04196 0.05464 Eigenvalues --- 0.06008 0.09199 0.09330 0.09666 0.12029 Eigenvalues --- 0.12786 0.15956 0.15981 0.15998 0.20517 Eigenvalues --- 0.20951 0.21999 0.28081 0.30989 0.31626 Eigenvalues --- 0.32333 0.32391 0.32935 0.33357 0.35135 Eigenvalues --- 0.35137 0.35190 0.35227 0.37250 0.53620 Eigenvalues --- 0.56037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.76526218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13757 0.00980 -0.31905 0.17168 Iteration 1 RMS(Cart)= 0.00212271 RMS(Int)= 0.00001866 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77192 0.00014 0.00014 0.00035 0.00047 2.77239 R2 2.53881 -0.00012 0.00004 -0.00027 -0.00023 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00004 -0.00027 -0.00023 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R7 2.85782 -0.00008 -0.00052 0.00029 -0.00022 2.85760 R8 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R9 2.85782 -0.00008 -0.00052 0.00029 -0.00022 2.85760 R10 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R11 2.07169 0.00005 0.00031 -0.00016 0.00015 2.07184 R12 2.90982 0.00004 0.00006 -0.00019 -0.00011 2.90970 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.07169 0.00005 0.00031 -0.00016 0.00015 2.07184 A1 2.10723 -0.00001 -0.00017 -0.00014 -0.00030 2.10693 A2 2.07006 -0.00012 -0.00066 -0.00026 -0.00092 2.06913 A3 2.10573 0.00013 0.00081 0.00040 0.00121 2.10694 A4 2.10723 -0.00001 -0.00017 -0.00014 -0.00030 2.10693 A5 2.07006 -0.00012 -0.00066 -0.00026 -0.00092 2.06913 A6 2.10573 0.00013 0.00081 0.00040 0.00121 2.10694 A7 2.10699 0.00015 0.00128 0.00015 0.00141 2.10840 A8 2.10199 0.00000 -0.00038 0.00000 -0.00035 2.10165 A9 2.07202 -0.00015 -0.00080 -0.00015 -0.00097 2.07105 A10 2.10699 0.00015 0.00128 0.00015 0.00141 2.10840 A11 2.10199 0.00000 -0.00038 0.00000 -0.00035 2.10165 A12 2.07202 -0.00015 -0.00080 -0.00015 -0.00097 2.07105 A13 1.89206 0.00001 0.00016 0.00024 0.00040 1.89246 A14 1.93532 -0.00005 -0.00013 -0.00021 -0.00037 1.93496 A15 1.95399 0.00000 -0.00037 -0.00035 -0.00063 1.95335 A16 1.84935 -0.00001 0.00008 -0.00002 0.00007 1.84942 A17 1.91168 0.00001 -0.00048 0.00052 0.00003 1.91171 A18 1.91821 0.00004 0.00072 -0.00015 0.00055 1.91876 A19 1.95399 0.00000 -0.00037 -0.00035 -0.00063 1.95335 A20 1.89206 0.00001 0.00016 0.00024 0.00040 1.89246 A21 1.93533 -0.00005 -0.00013 -0.00021 -0.00037 1.93496 A22 1.91168 0.00001 -0.00048 0.00051 0.00003 1.91171 A23 1.91821 0.00004 0.00072 -0.00015 0.00055 1.91876 A24 1.84935 -0.00001 0.00008 -0.00002 0.00007 1.84942 D1 0.23650 0.00007 0.00306 0.00064 0.00372 0.24022 D2 -2.92456 0.00004 0.00220 0.00083 0.00304 -2.92152 D3 -2.92456 0.00004 0.00220 0.00083 0.00304 -2.92152 D4 0.19757 0.00001 0.00134 0.00102 0.00236 0.19993 D5 3.10539 -0.00003 -0.00023 -0.00001 -0.00024 3.10515 D6 0.03554 -0.00003 -0.00167 -0.00008 -0.00174 0.03379 D7 -0.01634 0.00000 0.00067 -0.00020 0.00047 -0.01587 D8 -3.08620 0.00000 -0.00076 -0.00027 -0.00103 -3.08722 D9 3.10539 -0.00003 -0.00023 -0.00001 -0.00024 3.10515 D10 0.03553 -0.00003 -0.00167 -0.00008 -0.00174 0.03379 D11 -0.01634 0.00000 0.00067 -0.00020 0.00047 -0.01586 D12 -3.08620 0.00000 -0.00076 -0.00027 -0.00103 -3.08722 D13 -0.52241 -0.00001 -0.00077 -0.00095 -0.00173 -0.52414 D14 1.58829 0.00001 -0.00147 -0.00036 -0.00183 1.58646 D15 -2.67166 -0.00002 -0.00134 -0.00036 -0.00171 -2.67337 D16 2.68950 -0.00002 -0.00226 -0.00103 -0.00329 2.68621 D17 -1.48299 0.00000 -0.00296 -0.00044 -0.00339 -1.48638 D18 0.54025 -0.00003 -0.00283 -0.00044 -0.00327 0.53697 D19 1.58829 0.00001 -0.00147 -0.00036 -0.00183 1.58646 D20 -2.67166 -0.00002 -0.00134 -0.00035 -0.00171 -2.67337 D21 -0.52241 -0.00001 -0.00077 -0.00095 -0.00173 -0.52414 D22 -1.48299 0.00000 -0.00296 -0.00044 -0.00339 -1.48638 D23 0.54025 -0.00003 -0.00283 -0.00044 -0.00327 0.53697 D24 2.68950 -0.00002 -0.00226 -0.00103 -0.00329 2.68621 D25 0.73196 0.00005 0.00211 0.00132 0.00345 0.73541 D26 -1.36734 0.00003 0.00245 0.00089 0.00334 -1.36400 D27 2.89085 0.00001 0.00221 0.00070 0.00293 2.89378 D28 -1.36734 0.00003 0.00245 0.00089 0.00334 -1.36400 D29 2.81654 0.00001 0.00278 0.00047 0.00324 2.81978 D30 0.79155 -0.00001 0.00255 0.00027 0.00282 0.79437 D31 2.89085 0.00001 0.00221 0.00070 0.00293 2.89378 D32 0.79155 -0.00001 0.00255 0.00027 0.00282 0.79437 D33 -1.23344 -0.00003 0.00231 0.00008 0.00240 -1.23103 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006146 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-1.583375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906079 1.085835 -0.037309 2 6 0 -1.905902 2.533792 0.198828 3 6 0 -0.759268 3.233184 0.172710 4 6 0 -0.759617 0.386162 -0.011186 5 1 0 -2.856834 0.588168 -0.215108 6 1 0 -2.856535 3.031694 0.376622 7 1 0 -0.761309 4.311830 0.314139 8 1 0 -0.761923 -0.692483 -0.152615 9 6 0 0.549559 1.073307 0.305949 10 1 0 0.716202 1.020726 1.395728 11 1 0 1.391009 0.541652 -0.153765 12 6 0 0.549741 2.545718 -0.144418 13 1 0 0.716402 2.598258 -1.234196 14 1 0 1.391319 3.077166 0.315300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467086 0.000000 3 C 2.443439 1.343355 0.000000 4 C 1.343355 2.443439 2.852956 0.000000 5 H 1.087759 2.204783 3.397985 2.116769 0.000000 6 H 2.204783 1.087759 2.116769 3.397985 2.514153 7 H 3.441083 2.117736 1.087880 3.939125 4.305460 8 H 2.117736 3.441083 3.939125 1.087880 2.456140 9 C 2.479545 2.858983 2.529002 1.512179 3.479996 10 H 2.989012 3.255360 2.927073 2.135444 3.943157 11 H 3.343724 3.868148 3.460436 2.160948 4.248540 12 C 2.858983 2.479545 1.512179 2.529003 3.929600 13 H 3.255360 2.989012 2.135444 2.927073 4.224574 14 H 3.868148 3.343724 2.160948 3.460437 4.952095 6 7 8 9 10 6 H 0.000000 7 H 2.456140 0.000000 8 H 4.305460 5.026033 0.000000 9 C 3.929600 3.493777 2.246838 0.000000 10 H 4.224574 3.766197 2.741770 1.103700 0.000000 11 H 4.952095 4.366423 2.481573 1.096371 1.756646 12 C 3.479997 2.246838 3.493777 1.539749 2.173789 13 H 3.943157 2.741770 3.766197 2.173789 3.066775 14 H 4.248540 2.481573 4.366423 2.173499 2.419101 11 12 13 14 11 H 0.000000 12 C 2.173499 0.000000 13 H 2.419101 1.103700 0.000000 14 H 2.578536 1.096371 1.756646 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 -1.260285 -0.726136 -0.103973 2 6 0 -1.260284 0.726138 0.103973 3 6 0 -0.113735 1.425030 0.064259 4 6 0 -0.113738 -1.425030 -0.064259 5 1 0 -2.210980 -1.227281 -0.272059 6 1 0 -2.210978 1.227286 0.272059 7 1 0 -0.115908 2.506221 0.184693 8 1 0 -0.115912 -2.506220 -0.184693 9 6 0 1.195356 -0.731690 0.239452 10 1 0 1.362008 -0.763056 1.330046 11 1 0 2.036869 -1.272078 -0.209844 12 6 0 1.195357 0.731688 -0.239452 13 1 0 1.362009 0.763054 -1.330046 14 1 0 2.036871 1.272074 0.209844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548276 5.0408956 2.6736614 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 218.5578849521 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000000 -0.000001 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) = -233.418911814 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000029616 -0.000090881 -0.000008957 2 6 0.000029671 0.000090895 0.000008948 3 6 -0.000053923 0.000002924 0.000022762 4 6 -0.000053892 -0.000002924 -0.000022758 5 1 -0.000004328 0.000008011 -0.000001980 6 1 -0.000004331 -0.000008009 0.000001986 7 1 0.000000484 0.000007247 -0.000005527 8 1 0.000000491 -0.000007245 0.000005524 9 6 0.000044143 0.000044824 0.000052003 10 1 -0.000009412 0.000001309 -0.000033008 11 1 -0.000006618 -0.000006842 0.000004824 12 6 0.000044132 -0.000044832 -0.000051993 13 1 -0.000009414 -0.000001309 0.000033002 14 1 -0.000006619 0.000006832 -0.000004826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090895 RMS 0.000031455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068663 RMS 0.000013742 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= -1.58D-06 DEPred=-1.58D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.2913D+00 4.5370D-02 Trust test= 9.99D-01 RLast= 1.51D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01337 0.01634 0.01977 Eigenvalues --- 0.02244 0.02344 0.03815 0.04215 0.05464 Eigenvalues --- 0.05996 0.09001 0.09325 0.09548 0.12025 Eigenvalues --- 0.12276 0.15958 0.15991 0.15998 0.20508 Eigenvalues --- 0.20937 0.21999 0.28055 0.30986 0.31644 Eigenvalues --- 0.32333 0.32935 0.32996 0.33253 0.35135 Eigenvalues --- 0.35135 0.35190 0.35229 0.38058 0.53616 Eigenvalues --- 0.55683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.53369383D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26532 -0.29660 0.01347 0.05552 -0.03771 Iteration 1 RMS(Cart)= 0.00070358 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00007 0.00004 0.00018 0.00022 2.77261 R2 2.53857 -0.00003 -0.00003 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00003 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.08569 -0.00003 -0.00002 -0.00008 -0.00010 2.08559 R11 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90970 -0.00001 -0.00011 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00003 -0.00002 -0.00008 -0.00010 2.08559 R14 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A2 2.06913 -0.00001 -0.00003 -0.00004 -0.00007 2.06906 A3 2.10694 0.00001 0.00010 0.00003 0.00013 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A5 2.06913 -0.00001 -0.00003 -0.00004 -0.00007 2.06906 A6 2.10694 0.00001 0.00010 0.00003 0.00013 2.10707 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10165 -0.00001 -0.00011 -0.00006 -0.00018 2.10146 A9 2.07105 0.00000 0.00006 0.00002 0.00009 2.07114 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10165 -0.00001 -0.00011 -0.00006 -0.00018 2.10146 A12 2.07105 0.00000 0.00006 0.00002 0.00009 2.07114 A13 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A14 1.93496 -0.00001 0.00002 -0.00004 -0.00001 1.93495 A15 1.95335 0.00000 -0.00024 0.00002 -0.00024 1.95311 A16 1.84942 0.00000 0.00009 0.00001 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00009 -0.00001 1.91169 A18 1.91876 0.00001 0.00002 0.00012 0.00015 1.91890 A19 1.95335 0.00000 -0.00024 0.00002 -0.00024 1.95311 A20 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A21 1.93496 -0.00001 0.00002 -0.00004 -0.00001 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00001 1.91169 A23 1.91876 0.00001 0.00002 0.00012 0.00015 1.91890 A24 1.84942 0.00000 0.00009 0.00001 0.00010 1.84952 D1 0.24022 0.00000 0.00062 -0.00005 0.00057 0.24078 D2 -2.92152 0.00000 0.00061 0.00000 0.00060 -2.92092 D3 -2.92152 0.00000 0.00061 0.00000 0.00060 -2.92092 D4 0.19993 0.00000 0.00059 0.00005 0.00064 0.20057 D5 3.10515 -0.00001 -0.00001 -0.00010 -0.00011 3.10504 D6 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D7 -0.01587 0.00000 0.00000 -0.00015 -0.00014 -0.01601 D8 -3.08722 0.00000 -0.00007 0.00001 -0.00007 -3.08729 D9 3.10515 -0.00001 -0.00001 -0.00010 -0.00011 3.10504 D10 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D11 -0.01586 0.00000 0.00000 -0.00015 -0.00014 -0.01601 D12 -3.08722 0.00000 -0.00007 0.00000 -0.00007 -3.08729 D13 -0.52414 0.00000 -0.00088 -0.00007 -0.00095 -0.52508 D14 1.58646 0.00000 -0.00090 -0.00019 -0.00109 1.58537 D15 -2.67337 -0.00001 -0.00075 -0.00022 -0.00096 -2.67433 D16 2.68621 0.00000 -0.00095 0.00007 -0.00088 2.68533 D17 -1.48638 0.00000 -0.00097 -0.00004 -0.00102 -1.48740 D18 0.53697 0.00000 -0.00082 -0.00007 -0.00089 0.53609 D19 1.58646 0.00000 -0.00090 -0.00019 -0.00109 1.58537 D20 -2.67337 -0.00001 -0.00075 -0.00022 -0.00096 -2.67433 D21 -0.52414 0.00000 -0.00088 -0.00007 -0.00095 -0.52508 D22 -1.48638 0.00000 -0.00097 -0.00004 -0.00102 -1.48740 D23 0.53697 0.00000 -0.00082 -0.00007 -0.00089 0.53609 D24 2.68621 0.00000 -0.00095 0.00007 -0.00088 2.68533 D25 0.73541 0.00001 0.00130 0.00010 0.00140 0.73681 D26 -1.36400 0.00001 0.00134 0.00018 0.00152 -1.36248 D27 2.89378 0.00000 0.00117 0.00015 0.00132 2.89510 D28 -1.36400 0.00001 0.00134 0.00018 0.00152 -1.36248 D29 2.81978 0.00000 0.00137 0.00025 0.00163 2.82141 D30 0.79437 0.00000 0.00121 0.00023 0.00144 0.79581 D31 2.89378 0.00000 0.00117 0.00015 0.00132 2.89510 D32 0.79437 0.00000 0.00121 0.00023 0.00144 0.79581 D33 -1.23103 0.00000 0.00105 0.00020 0.00125 -1.22979 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-4.408218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905943 1.085830 -0.037633 2 6 0 -1.905765 2.533798 0.199151 3 6 0 -0.759149 3.233183 0.173002 4 6 0 -0.759498 0.386163 -0.011477 5 1 0 -2.856704 0.588355 -0.215940 6 1 0 -2.856406 3.031506 0.377454 7 1 0 -0.761052 4.311790 0.314786 8 1 0 -0.761665 -0.692443 -0.153262 9 6 0 0.549518 1.073466 0.306331 10 1 0 0.715317 1.021527 1.396217 11 1 0 1.391292 0.541584 -0.152522 12 6 0 0.549700 2.545558 -0.144800 13 1 0 0.715517 2.597457 -1.234686 14 1 0 1.391602 3.077234 0.314056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467201 0.000000 3 C 2.443487 1.343336 0.000000 4 C 1.343336 2.443487 2.852990 0.000000 5 H 1.087760 2.204843 3.397960 2.116828 0.000000 6 H 2.204843 1.087760 2.116828 3.397960 2.514181 7 H 3.441190 2.117780 1.087887 3.939161 4.305507 8 H 2.117780 3.441190 3.939161 1.087887 2.456331 9 C 2.479466 2.858754 2.528786 1.512253 3.480007 10 H 2.988488 3.254229 2.926043 2.135502 3.942845 11 H 3.343824 3.868227 3.460501 2.161005 4.248727 12 C 2.858754 2.479466 1.512253 2.528786 3.929287 13 H 3.254229 2.988488 2.135502 2.926043 4.223162 14 H 3.868227 3.343824 2.161005 3.460500 4.952123 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305507 5.026073 0.000000 9 C 3.929287 3.493480 2.246967 0.000000 10 H 4.223162 3.764968 2.742272 1.103648 0.000000 11 H 4.952123 4.366395 2.481541 1.096370 1.756667 12 C 3.480007 2.246967 3.493480 1.539666 2.173668 13 H 3.942845 2.742272 3.764968 2.173668 3.066791 14 H 4.248727 2.481541 4.366395 2.173534 2.419579 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419579 1.103648 0.000000 14 H 2.578220 1.096370 1.756667 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 -1.260197 -0.726166 -0.104179 2 6 0 -1.260197 0.726166 0.104179 3 6 0 -0.113666 1.425044 0.064320 4 6 0 -0.113666 -1.425044 -0.064320 5 1 0 -2.210898 -1.227157 -0.272696 6 1 0 -2.210898 1.227156 0.272696 7 1 0 -0.115702 2.506223 0.184936 8 1 0 -0.115701 -2.506223 -0.184936 9 6 0 1.195266 -0.731483 0.239949 10 1 0 1.361074 -0.762030 1.330643 11 1 0 2.037104 -1.272154 -0.208394 12 6 0 1.195266 0.731483 -0.239949 13 1 0 1.361074 0.762030 -1.330643 14 1 0 2.037104 1.272154 0.208394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547672 5.0411498 2.6739930 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 218.5608422827 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 -0.000001 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=0.24D-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 0.000007300 -0.000015517 -0.000000965 2 6 0.000007309 0.000015516 0.000000965 3 6 -0.000015783 0.000000128 -0.000001063 4 6 -0.000015786 -0.000000129 0.000001079 5 1 -0.000001229 0.000001943 0.000001767 6 1 -0.000001230 -0.000001943 -0.000001771 7 1 -0.000001283 -0.000000281 -0.000003105 8 1 -0.000001284 0.000000281 0.000003101 9 6 0.000017468 0.000010236 0.000006990 10 1 -0.000001429 -0.000001910 -0.000004029 11 1 -0.000005044 0.000000478 0.000000842 12 6 0.000017465 -0.000010237 -0.000006997 13 1 -0.000001427 0.000001909 0.000004028 14 1 -0.000005046 -0.000000474 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017468 RMS 0.000007145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011854 RMS 0.000003061 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= -5.83D-08 DEPred=-4.41D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.62D-03 DXMaxT set to 7.68D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01335 0.01634 0.01964 Eigenvalues --- 0.02278 0.02345 0.03816 0.04190 0.05464 Eigenvalues --- 0.06013 0.08862 0.09323 0.09379 0.12023 Eigenvalues --- 0.12090 0.15923 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28000 0.30986 0.31217 Eigenvalues --- 0.32263 0.32333 0.32935 0.33407 0.34935 Eigenvalues --- 0.35135 0.35150 0.35190 0.35385 0.53615 Eigenvalues --- 0.54488 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: 1.07231 -0.08397 0.00775 -0.00307 0.00699 Iteration 1 RMS(Cart)= 0.00020107 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R7 2.85774 0.00001 0.00002 0.00002 0.00004 2.85778 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00002 0.00004 2.85778 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 0.00000 -0.00001 2.07183 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00001 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00001 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10151 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10151 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A15 1.95311 0.00000 0.00006 0.00000 0.00007 1.95317 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00004 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00006 0.00000 0.00007 1.95317 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00004 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 0.24078 0.00000 -0.00016 0.00002 -0.00014 0.24064 D2 -2.92092 0.00000 -0.00015 0.00002 -0.00014 -2.92105 D3 -2.92092 0.00000 -0.00015 0.00002 -0.00014 -2.92105 D4 0.20057 0.00000 -0.00014 0.00001 -0.00013 0.20044 D5 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D6 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D7 -0.01601 0.00000 -0.00003 0.00003 0.00000 -0.01601 D8 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D9 3.10504 0.00000 -0.00003 0.00002 0.00000 3.10504 D10 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D11 -0.01601 0.00000 -0.00003 0.00003 0.00000 -0.01601 D12 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D13 -0.52508 0.00000 0.00024 0.00002 0.00026 -0.52483 D14 1.58537 0.00000 0.00031 0.00002 0.00033 1.58570 D15 -2.67433 0.00000 0.00024 0.00002 0.00026 -2.67406 D16 2.68533 0.00000 0.00028 -0.00002 0.00025 2.68558 D17 -1.48740 0.00000 0.00035 -0.00002 0.00033 -1.48707 D18 0.53609 0.00000 0.00028 -0.00002 0.00026 0.53635 D19 1.58537 0.00000 0.00031 0.00002 0.00033 1.58570 D20 -2.67433 0.00000 0.00024 0.00002 0.00027 -2.67406 D21 -0.52508 0.00000 0.00024 0.00002 0.00026 -0.52483 D22 -1.48740 0.00000 0.00035 -0.00002 0.00033 -1.48707 D23 0.53609 0.00000 0.00028 -0.00002 0.00026 0.53635 D24 2.68533 0.00000 0.00028 -0.00002 0.00025 2.68558 D25 0.73681 0.00000 -0.00035 -0.00002 -0.00038 0.73643 D26 -1.36248 0.00000 -0.00041 0.00000 -0.00041 -1.36289 D27 2.89510 0.00000 -0.00037 -0.00004 -0.00041 2.89469 D28 -1.36248 0.00000 -0.00041 0.00000 -0.00041 -1.36289 D29 2.82141 0.00000 -0.00047 0.00003 -0.00044 2.82097 D30 0.79581 0.00000 -0.00043 -0.00001 -0.00044 0.79537 D31 2.89510 0.00000 -0.00037 -0.00004 -0.00041 2.89469 D32 0.79581 0.00000 -0.00043 -0.00001 -0.00044 0.79537 D33 -1.22979 0.00000 -0.00039 -0.00005 -0.00044 -1.23023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-3.473655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5486 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7262 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.405 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6675 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.405 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6675 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8643 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9049 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5318 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9049 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8643 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5318 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.7958 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3561 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3561 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.492 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9059 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.9343 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.917 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.8887 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9342 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.917 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.8887 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0851 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8351 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2277 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.858 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.2218 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.7154 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8351 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2277 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0851 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.2218 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7154 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.858 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.2162 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0645 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8773 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0645 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6548 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5966 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8773 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5966 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905943 1.085830 -0.037633 2 6 0 -1.905765 2.533798 0.199151 3 6 0 -0.759149 3.233183 0.173002 4 6 0 -0.759498 0.386163 -0.011477 5 1 0 -2.856704 0.588355 -0.215940 6 1 0 -2.856406 3.031506 0.377454 7 1 0 -0.761052 4.311790 0.314786 8 1 0 -0.761665 -0.692443 -0.153262 9 6 0 0.549518 1.073466 0.306331 10 1 0 0.715317 1.021527 1.396217 11 1 0 1.391292 0.541584 -0.152522 12 6 0 0.549700 2.545558 -0.144800 13 1 0 0.715517 2.597457 -1.234686 14 1 0 1.391602 3.077234 0.314056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467201 0.000000 3 C 2.443487 1.343336 0.000000 4 C 1.343336 2.443487 2.852990 0.000000 5 H 1.087760 2.204843 3.397960 2.116828 0.000000 6 H 2.204843 1.087760 2.116828 3.397960 2.514181 7 H 3.441190 2.117780 1.087887 3.939161 4.305507 8 H 2.117780 3.441190 3.939161 1.087887 2.456331 9 C 2.479466 2.858754 2.528786 1.512253 3.480007 10 H 2.988488 3.254229 2.926043 2.135502 3.942845 11 H 3.343824 3.868227 3.460501 2.161005 4.248727 12 C 2.858754 2.479466 1.512253 2.528786 3.929287 13 H 3.254229 2.988488 2.135502 2.926043 4.223162 14 H 3.868227 3.343824 2.161005 3.460500 4.952123 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305507 5.026073 0.000000 9 C 3.929287 3.493480 2.246967 0.000000 10 H 4.223162 3.764968 2.742272 1.103648 0.000000 11 H 4.952123 4.366395 2.481541 1.096370 1.756667 12 C 3.480007 2.246967 3.493480 1.539666 2.173668 13 H 3.942845 2.742272 3.764968 2.173668 3.066791 14 H 4.248727 2.481541 4.366395 2.173534 2.419579 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419579 1.103648 0.000000 14 H 2.578220 1.096370 1.756667 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 -1.260197 -0.726166 -0.104179 2 6 0 -1.260197 0.726166 0.104179 3 6 0 -0.113666 1.425044 0.064320 4 6 0 -0.113666 -1.425044 -0.064320 5 1 0 -2.210898 -1.227157 -0.272696 6 1 0 -2.210898 1.227156 0.272696 7 1 0 -0.115702 2.506223 0.184936 8 1 0 -0.115701 -2.506223 -0.184936 9 6 0 1.195266 -0.731483 0.239949 10 1 0 1.361074 -0.762030 1.330643 11 1 0 2.037104 -1.272154 -0.208394 12 6 0 1.195266 0.731483 -0.239949 13 1 0 1.361074 0.762030 -1.330643 14 1 0 2.037104 1.272154 0.208394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547672 5.0411498 2.6739930 ********************************************************************** 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 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 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 0.48783 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 0.72454 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 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 1.38594 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57899 1.59849 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90208 1.93357 1.94359 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 0.00112 0.00184 0.11372 0.10153 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 5 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 9 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11376 -0.10148 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69246 -0.69400 -0.11409 32 2S 0.00084 -0.00113 0.03445 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 44 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.02271 0.02480 0.69218 0.69429 -0.11409 47 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 51 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 54 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 55 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 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 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 62 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 63 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 64 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 65 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 66 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00095 0.00109 0.00008 69 9 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 74 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 75 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 82 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 90 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 94 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 95 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 96 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 101 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -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 0.69476 -0.09472 0.10589 0.07316 0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 4 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 5 2PZ 0.00005 0.00799 -0.00638 0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 -0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 8 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 9 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 13 4XY -0.00015 -0.00048 -0.00095 0.00506 -0.00048 14 4XZ -0.00001 0.00140 -0.00130 -0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 -0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 19 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 20 2PZ 0.00005 -0.00799 0.00638 0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 23 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 24 3PZ -0.00070 -0.00060 0.00036 0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 28 4XY -0.00015 0.00048 0.00095 0.00506 -0.00048 29 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 -0.16967 34 2PY -0.00014 -0.05461 0.01063 -0.02039 -0.00572 35 2PZ 0.00001 -0.00629 -0.01061 -0.00578 0.03167 36 3S -0.00799 0.11312 -0.02380 0.19779 0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 38 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 39 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00808 40 4XX -0.00065 0.00303 0.00195 0.00255 -0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 42 4ZZ -0.00087 -0.00972 0.00191 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0.00452 -0.00148 0.00096 -0.00060 96 3PZ 0.00452 -0.00281 -0.00008 0.00066 -0.00032 97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00096 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 105 14 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 106 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00000 0.00037 0.00002 0.21337 85 2S 0.00000 0.00012 0.00001 0.11382 0.16548 86 11 H 1S 0.00263 0.00158 0.00071 -0.00046 -0.00766 87 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00109 0.00005 0.00000 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00028 -0.00169 -0.00622 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00042 95 3PY 0.00000 0.00000 0.00016 -0.00177 -0.00496 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 104 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 105 14 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 106 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11367 0.15703 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00110 0.00000 0.00000 0.39556 91 2PY -0.00042 -0.00629 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22795 0.00000 94 3PX -0.00033 -0.00133 0.00000 0.00000 0.10393 95 3PY -0.00251 -0.00987 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00191 0.00000 98 4YY 0.00006 0.00018 -0.00123 -0.00378 0.00000 99 4ZZ 0.00000 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 -0.00090 -0.00159 0.02636 0.00195 104 2S -0.00118 -0.00487 -0.00043 0.00858 0.00112 105 14 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05708 106 2S -0.00005 0.00002 -0.00067 0.01076 0.03650 91 92 93 94 95 91 2PY 0.38813 92 2PZ 0.00000 0.40177 93 3S 0.00000 0.00000 0.28464 94 3PX 0.00000 0.00000 0.00000 0.09149 95 3PY 0.09597 0.00000 0.00000 0.00000 0.07637 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 104 2S 0.00002 0.06135 0.00317 0.00127 0.00006 105 14 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 106 2S 0.01576 0.01169 0.00795 0.03430 0.01458 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 104 2S 0.06228 -0.00265 -0.00250 0.00708 0.00000 105 14 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 106 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00037 0.00002 0.21337 104 2S 0.00012 0.00001 0.11382 0.16548 105 14 H 1S 0.00158 0.00071 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 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 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 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 4.826546 0.435980 -0.032211 0.665113 0.361585 -0.047882 2 C 0.435980 4.826546 0.665113 -0.032211 -0.047882 0.361585 3 C -0.032211 0.665113 4.934231 -0.039849 0.005827 -0.050021 4 C 0.665113 -0.032211 -0.039849 4.934231 -0.050021 0.005827 5 H 0.361585 -0.047882 0.005827 -0.050021 0.614979 -0.005102 6 H -0.047882 0.361585 -0.050021 0.005827 -0.005102 0.614979 7 H 0.005068 -0.035830 0.361438 0.000278 -0.000167 -0.008026 8 H -0.035830 0.005068 0.000278 0.361438 -0.008026 -0.000167 9 C -0.035435 -0.027372 -0.028050 0.371965 0.006482 -0.000093 10 H -0.007369 0.003809 0.001472 -0.041263 -0.000178 0.000007 11 H 0.003142 0.000777 0.003798 -0.029602 -0.000148 0.000009 12 C -0.027372 -0.035435 0.371965 -0.028050 -0.000093 0.006482 13 H 0.003809 -0.007369 -0.041263 0.001472 0.000007 -0.000178 14 H 0.000777 0.003142 -0.029602 0.003798 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005068 -0.035830 -0.035435 -0.007369 0.003142 -0.027372 2 C -0.035830 0.005068 -0.027372 0.003809 0.000777 -0.035435 3 C 0.361438 0.000278 -0.028050 0.001472 0.003798 0.371965 4 C 0.000278 0.361438 0.371965 -0.041263 -0.029602 -0.028050 5 H -0.000167 -0.008026 0.006482 -0.000178 -0.000148 -0.000093 6 H -0.008026 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.600692 0.000013 0.003777 0.000035 -0.000140 -0.051529 8 H 0.000013 0.600692 -0.051529 0.002542 -0.004162 0.003777 9 C 0.003777 -0.051529 5.031065 0.359875 0.364905 0.372943 10 H 0.000035 0.002542 0.359875 0.606489 -0.037742 -0.036899 11 H -0.000140 -0.004162 0.364905 -0.037742 0.599606 -0.032908 12 C -0.051529 0.003777 0.372943 -0.036899 -0.032908 5.031065 13 H 0.002542 0.000035 -0.036899 0.006698 -0.006979 0.359875 14 H -0.004162 -0.000140 -0.032908 -0.006979 -0.000081 0.364905 13 14 1 C 0.003809 0.000777 2 C -0.007369 0.003142 3 C -0.041263 -0.029602 4 C 0.001472 0.003798 5 H 0.000007 0.000009 6 H -0.000178 -0.000148 7 H 0.002542 -0.004162 8 H 0.000035 -0.000140 9 C -0.036899 -0.032908 10 H 0.006698 -0.006979 11 H -0.006979 -0.000081 12 C 0.359875 0.364905 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.123125 5 H 0.122729 6 H 0.122729 7 H 0.126011 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 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 0.006810 2 C 0.006810 3 C 0.002886 4 C 0.002886 9 C -0.009696 12 C -0.009696 Electronic spatial extent (au): = 508.2428 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= -3.8050 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8896 YYYY= -295.4456 ZZZZ= -60.8314 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1371 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0998 XXZZ= -65.2249 YYZZ= -67.0433 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185608422827D+02 E-N=-9.769111284509D+02 KE= 2.310703017777D+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 -0.830315 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204783 14 O -0.437429 1.017480 15 O -0.414272 1.375257 16 O -0.409562 1.201254 17 O -0.385825 1.195928 18 O -0.364717 1.090228 19 O -0.328123 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035171 22 O -0.205541 1.185834 23 V -0.017105 1.275048 24 V 0.087415 1.264759 25 V 0.097600 0.948805 26 V 0.139795 0.930359 27 V 0.141214 1.058670 28 V 0.153443 0.988457 29 V 0.168560 1.270649 30 V 0.173890 1.208535 31 V 0.194521 1.184217 32 V 0.212149 1.077903 33 V 0.234542 1.426754 34 V 0.256380 1.641259 35 V 0.269876 1.467269 36 V 0.342131 1.413705 37 V 0.408896 1.816902 38 V 0.482375 1.628610 39 V 0.487835 1.517305 40 V 0.530975 1.953123 41 V 0.552170 1.763348 42 V 0.582336 1.938948 43 V 0.586189 2.105786 44 V 0.601590 2.225630 45 V 0.608771 2.045149 46 V 0.637387 2.140982 47 V 0.643076 2.561510 48 V 0.648332 1.998512 49 V 0.661960 2.269034 50 V 0.724545 2.229232 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850223 2.671692 55 V 0.851675 2.756100 56 V 0.865269 2.638510 57 V 0.876679 2.647930 58 V 0.909485 2.725648 59 V 0.912474 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654465 62 V 0.964984 2.506166 63 V 1.063320 2.192686 64 V 1.066504 2.232268 65 V 1.086368 2.133927 66 V 1.166673 2.259557 67 V 1.250753 2.325889 68 V 1.345364 2.443756 69 V 1.385944 2.442054 70 V 1.410977 2.481264 71 V 1.508579 2.637383 72 V 1.517437 2.712555 73 V 1.578985 2.734071 74 V 1.598494 2.740590 75 V 1.703704 2.741711 76 V 1.727588 3.076557 77 V 1.852886 3.098453 78 V 1.861002 3.120670 79 V 1.902084 3.181697 80 V 1.933573 3.448200 81 V 1.943594 3.337605 82 V 2.007152 3.402469 83 V 2.036411 3.319202 84 V 2.054974 3.426336 85 V 2.181405 3.483692 86 V 2.187769 3.600055 87 V 2.226552 3.577724 88 V 2.238289 3.487724 89 V 2.327947 3.649375 90 V 2.383349 3.764992 91 V 2.389474 3.743277 92 V 2.520273 3.898883 93 V 2.530307 4.099594 94 V 2.559967 3.895590 95 V 2.609144 4.085040 96 V 2.679316 4.302157 97 V 2.691860 4.552069 98 V 2.744466 4.443223 99 V 2.945962 4.824677 100 V 3.174901 4.902446 101 V 4.099210 10.157294 102 V 4.160966 10.201533 103 V 4.172066 10.226324 104 V 4.373297 10.217892 105 V 4.386617 10.231131 106 V 4.602418 10.324150 Total kinetic energy from orbitals= 2.310703017777D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C6H8|EM2815|07-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.9059425984,1.08 58296904,-0.0376325634|C,-1.9057653261,2.5337981644,0.1991513918|C,-0. 7591485857,3.2331828436,0.1730017065|C,-0.7594978232,0.3861633687,-0.0 114773924|H,-2.8567042855,0.5883549627,-0.2159396048|H,-2.8564056292,3 .0315064308,0.3774539112|H,-0.7610516484,4.3117895602,0.3147859585|H,- 0.7616651682,-0.6924428542,-0.1532615905|C,0.5495181982,1.0734664755,0 .3063305478|H,0.7153170985,1.0215269335,1.3962172409|H,1.3912917077,0. 5415838893,-0.1525215924|C,0.5497001179,2.5455581702,-0.1447998017|H,0 .7155171184,2.5974569924,-1.234685681|H,1.3916020241,3.0772339325,0.31 40564695||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.35 5e-009|RMSF=7.145e-006|Dipole=0.1485179,-0.0000182,0.0000004|Quadrupol e=1.1522451,0.893756,-2.0460012,-0.0000326,0.0000514,0.3561675|PG=C01 [X(C6H8)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 5 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:59:49 2018. 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9059425984,1.0858296904,-0.0376325634 C,0,-1.9057653261,2.5337981644,0.1991513918 C,0,-0.7591485857,3.2331828436,0.1730017065 C,0,-0.7594978232,0.3861633687,-0.0114773924 H,0,-2.8567042855,0.5883549627,-0.2159396048 H,0,-2.8564056292,3.0315064308,0.3774539112 H,0,-0.7610516484,4.3117895602,0.3147859585 H,0,-0.7616651682,-0.6924428542,-0.1532615905 C,0,0.5495181982,1.0734664755,0.3063305478 H,0,0.7153170985,1.0215269335,1.3962172409 H,0,1.3912917077,0.5415838893,-0.1525215924 C,0,0.5497001179,2.5455581702,-0.1447998017 H,0,0.7155171184,2.5974569924,-1.234685681 H,0,1.3916020241,3.0772339325,0.3140564695 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7262 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7262 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.405 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 118.6675 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 120.405 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6675 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8643 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9049 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9696 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5318 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 111.9049 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.8643 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5318 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 13.7958 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -167.3561 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -167.3561 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 11.492 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 177.9059 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.9343 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.917 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -176.8887 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 177.9059 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.9342 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.917 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -176.8887 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -30.0851 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 90.8351 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -153.2277 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 153.858 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -85.2218 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 30.7154 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 90.8351 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -153.2277 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -30.0851 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -85.2218 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 30.7154 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.858 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 42.2162 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -78.0645 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 165.8773 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -78.0645 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.6548 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.5966 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 165.8773 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.5966 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.4616 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 -1.905943 1.085830 -0.037633 2 6 0 -1.905765 2.533798 0.199151 3 6 0 -0.759149 3.233183 0.173002 4 6 0 -0.759498 0.386163 -0.011477 5 1 0 -2.856704 0.588355 -0.215940 6 1 0 -2.856406 3.031506 0.377454 7 1 0 -0.761052 4.311790 0.314786 8 1 0 -0.761665 -0.692443 -0.153262 9 6 0 0.549518 1.073466 0.306331 10 1 0 0.715317 1.021527 1.396217 11 1 0 1.391292 0.541584 -0.152522 12 6 0 0.549700 2.545558 -0.144800 13 1 0 0.715517 2.597457 -1.234686 14 1 0 1.391602 3.077234 0.314056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467201 0.000000 3 C 2.443487 1.343336 0.000000 4 C 1.343336 2.443487 2.852990 0.000000 5 H 1.087760 2.204843 3.397960 2.116828 0.000000 6 H 2.204843 1.087760 2.116828 3.397960 2.514181 7 H 3.441190 2.117780 1.087887 3.939161 4.305507 8 H 2.117780 3.441190 3.939161 1.087887 2.456331 9 C 2.479466 2.858754 2.528786 1.512253 3.480007 10 H 2.988488 3.254229 2.926043 2.135502 3.942845 11 H 3.343824 3.868227 3.460501 2.161005 4.248727 12 C 2.858754 2.479466 1.512253 2.528786 3.929287 13 H 3.254229 2.988488 2.135502 2.926043 4.223162 14 H 3.868227 3.343824 2.161005 3.460500 4.952123 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305507 5.026073 0.000000 9 C 3.929287 3.493480 2.246967 0.000000 10 H 4.223162 3.764968 2.742272 1.103648 0.000000 11 H 4.952123 4.366395 2.481541 1.096370 1.756667 12 C 3.480007 2.246967 3.493480 1.539666 2.173668 13 H 3.942845 2.742272 3.764968 2.173668 3.066791 14 H 4.248727 2.481541 4.366395 2.173534 2.419579 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419579 1.103648 0.000000 14 H 2.578220 1.096370 1.756667 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 -1.260197 -0.726166 -0.104179 2 6 0 -1.260197 0.726166 0.104179 3 6 0 -0.113666 1.425044 0.064320 4 6 0 -0.113666 -1.425044 -0.064320 5 1 0 -2.210898 -1.227157 -0.272696 6 1 0 -2.210898 1.227156 0.272696 7 1 0 -0.115702 2.506223 0.184936 8 1 0 -0.115701 -2.506223 -0.184936 9 6 0 1.195266 -0.731483 0.239949 10 1 0 1.361074 -0.762030 1.330643 11 1 0 2.037104 -1.272154 -0.208394 12 6 0 1.195266 0.731483 -0.239949 13 1 0 1.361074 0.762030 -1.330643 14 1 0 2.037104 1.272154 0.208394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547672 5.0411498 2.6739930 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381426700079 -1.372254580152 -0.196869217385 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381426700079 -1.372254580152 -0.196869217385 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381426700079 -1.372254580152 -0.196869217385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381426700079 -1.372254580152 -0.196869217385 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381427008607 1.372254063629 0.196869233306 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 -2.381427008607 1.372254063629 0.196869233306 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 -2.381427008607 1.372254063629 0.196869233306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381427008607 1.372254063629 0.196869233306 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214798005350 2.692943304020 0.121547469839 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 -0.214798005350 2.692943304020 0.121547469839 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 -0.214798005350 2.692943304020 0.121547469839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214798005350 2.692943304020 0.121547469839 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214797400437 -2.692943332116 -0.121547591320 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 -0.214797400437 -2.692943332116 -0.121547591320 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 -0.214797400437 -2.692943332116 -0.121547591320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214797400437 -2.692943332116 -0.121547591320 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.177991136699 -2.318990167539 -0.515320933667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.177991136699 -2.318990167539 -0.515320933667 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.177991629091 2.318989249377 0.515321114288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.177991629091 2.318989249377 0.515321114288 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.218644202885 4.736074229182 0.349478079357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.218644202885 4.736074229182 0.349478079357 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.218643158518 -4.736074267612 -0.349478080118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.218643158518 -4.736074267612 -0.349478080118 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.258726146837 -1.382302751761 0.453437505836 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 C9 Shell 26 SP 3 bf 70 - 73 2.258726146837 -1.382302751761 0.453437505836 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 C9 Shell 27 SP 1 bf 74 - 77 2.258726146837 -1.382302751761 0.453437505836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.258726146837 -1.382302751761 0.453437505836 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.572057713568 -1.440027759354 2.514551518772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.572057713568 -1.440027759354 2.514551518772 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.849568999391 -2.404022405429 -0.393807672798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.849568999391 -2.404022405429 -0.393807672798 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.258725868051 1.382303229757 -0.453437463329 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 C12 Shell 34 SP 3 bf 89 - 92 2.258725868051 1.382303229757 -0.453437463329 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 C12 Shell 35 SP 1 bf 93 - 96 2.258725868051 1.382303229757 -0.453437463329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.258725868051 1.382303229757 -0.453437463329 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572057539874 1.440028328825 -2.514551457817 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 2.572057539874 1.440028328825 -2.514551457817 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849568471874 2.404023192286 0.393807810306 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 3.849568471874 2.404023192286 0.393807810306 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 218.5608422827 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum B3LYP.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=0.10D-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. 20 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= 4.41D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 233 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 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 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 0.48783 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 0.72454 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 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 1.38594 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57899 1.59849 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90208 1.93357 1.94359 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 0.00112 0.00184 0.11372 0.10153 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 5 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 9 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11376 -0.10148 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69246 -0.69401 -0.11409 32 2S 0.00084 -0.00113 0.03445 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 44 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.02271 0.02480 0.69218 0.69429 -0.11409 47 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 51 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 54 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 55 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 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 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 62 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 63 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 64 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 65 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 66 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00095 0.00109 0.00008 69 9 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 74 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 75 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 82 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 90 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 94 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 95 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 96 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 101 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -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 0.69476 -0.09472 0.10589 0.07316 0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 4 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 5 2PZ 0.00005 0.00799 -0.00638 0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 -0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 8 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 9 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 13 4XY -0.00015 -0.00048 -0.00095 0.00506 -0.00048 14 4XZ -0.00001 0.00140 -0.00130 -0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 -0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 19 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 20 2PZ 0.00005 -0.00799 0.00638 0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 23 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 24 3PZ -0.00070 -0.00060 0.00036 0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 28 4XY -0.00015 0.00048 0.00095 0.00506 -0.00048 29 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 -0.16967 34 2PY -0.00014 -0.05461 0.01063 -0.02039 -0.00572 35 2PZ 0.00001 -0.00629 -0.01061 -0.00578 0.03167 36 3S -0.00799 0.11312 -0.02380 0.19779 0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 38 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 39 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00808 40 4XX -0.00065 0.00303 0.00195 0.00255 -0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 43 4XY 0.00005 0.00075 -0.00968 0.00131 0.00816 44 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 46 4 C 1S -0.10186 -0.09271 0.01519 0.12679 0.01449 47 2S -0.00550 0.17663 -0.02993 -0.24689 -0.02807 48 2PX 0.00015 -0.01119 0.10978 0.02206 0.16967 49 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 50 2PZ 0.00001 0.00629 0.01061 -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 0.00808 55 4XX 0.00065 0.00303 0.00195 -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 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 62 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 63 6 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 64 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 65 7 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 66 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 67 8 H 1S 0.00006 0.03672 -0.00650 -0.07585 -0.00979 68 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 69 9 C 1S 0.00186 -0.08894 -0.11096 0.06272 -0.10245 70 2S 0.00027 0.16567 0.21507 -0.12107 0.20646 71 2PX 0.00004 -0.03693 0.02490 0.04252 0.01910 72 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 73 2PZ -0.00001 -0.01382 -0.01052 0.00032 0.04015 74 3S -0.00313 0.13095 0.18364 -0.10490 0.20506 75 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 76 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 77 3PZ 0.00051 0.00131 -0.00140 -0.00217 0.01682 78 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 79 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 80 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 81 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 82 4XZ -0.00002 0.00126 -0.00145 -0.00135 -0.00163 83 4YZ 0.00004 -0.00109 -0.00195 -0.00305 0.00532 84 10 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 85 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 86 11 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 87 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 88 12 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 89 2S -0.00027 0.16567 0.21507 0.12107 -0.20646 90 2PX -0.00004 -0.03693 0.02490 -0.04252 -0.01910 91 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 92 2PZ -0.00001 0.01382 0.01052 0.00032 0.04015 93 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 94 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 95 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 96 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 97 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 98 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 99 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 100 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 101 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 102 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00532 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 0.03993 -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 0.05787 -0.00560 -0.06298 0.02964 0.00779 2 2S -0.11981 0.01183 0.13234 -0.05836 -0.01357 3 2PX 0.13459 -0.19485 -0.08085 0.10985 -0.15816 4 2PY -0.14376 -0.10993 -0.06823 0.02102 0.22252 5 2PZ -0.00803 -0.02666 -0.00181 0.07401 0.02815 6 3S -0.09809 0.01758 0.11924 -0.09696 -0.01674 7 3PX 0.05081 -0.06871 -0.05138 0.02026 -0.06039 8 3PY -0.03556 -0.03500 -0.02467 0.00015 0.08068 9 3PZ -0.00030 -0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 0.00226 0.00445 -0.00392 -0.00124 11 4YY -0.00408 0.00214 -0.00883 0.00341 0.00362 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 13 4XY -0.00691 -0.00126 0.00955 -0.01039 0.00194 14 4XZ -0.00089 0.00036 0.00405 0.00107 0.00080 15 4YZ -0.00282 0.00094 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0.24978 -0.17406 0.05167 -0.32932 13 4XY -0.20399 0.44653 -0.15823 0.51973 -0.64362 14 4XZ 0.11672 -0.06723 0.11406 0.02467 -0.09505 15 4YZ -0.03522 0.15388 -0.02042 0.11120 0.10126 16 2 C 1S 0.04302 0.02456 -0.02477 0.00566 0.06885 17 2S 0.17457 -0.14720 0.12654 0.13323 -0.12439 18 2PX -0.12399 -0.37527 0.23976 0.30254 -0.09641 19 2PY -0.13870 -0.31755 0.01363 0.35998 0.04083 20 2PZ 0.01318 -0.00275 -0.03286 0.01329 0.02555 21 3S -2.09039 -0.94233 1.05511 -0.01376 -2.08180 22 3PX -1.34357 -0.45167 0.44033 0.82548 -0.83757 23 3PY 0.04523 -0.18408 0.47834 1.51782 0.76031 24 3PZ 0.14127 0.05021 -0.03187 0.18300 0.17172 25 4XX -0.43870 -0.12545 0.52426 0.62322 0.35854 26 4YY 0.17996 -0.18101 -0.26213 -0.51648 -0.48602 27 4ZZ 0.31663 0.24978 -0.17406 -0.05167 0.32932 28 4XY -0.20399 -0.44653 0.15823 0.51973 -0.64362 29 4XZ 0.11672 0.06723 -0.11406 0.02467 -0.09505 30 4YZ 0.03522 0.15388 -0.02042 -0.11120 -0.10126 31 3 C 1S -0.05540 -0.04868 -0.01040 0.00075 -0.04235 32 2S -0.03658 0.17422 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1.06728 -1.32642 -0.20357 53 3PY -0.93130 0.43689 -0.04527 -0.01370 -0.79286 54 3PZ -0.17283 0.04091 0.09425 -0.26719 -0.12217 55 4XX -0.20733 0.69292 0.20752 0.12670 -0.60749 56 4YY -0.20388 -0.40999 -0.35479 0.05608 0.49057 57 4ZZ 0.36963 -0.37157 0.02402 -0.08759 0.19476 58 4XY 0.02914 -0.36437 0.71637 -0.67277 -0.03182 59 4XZ -0.01007 -0.02198 0.13996 -0.04594 -0.16765 60 4YZ -0.12062 -0.02324 -0.00454 -0.10218 0.02277 61 5 H 1S -0.07209 -0.08629 -0.15646 -0.02818 0.29325 62 2S 0.27402 -0.03584 0.10992 0.01450 0.08908 63 6 H 1S 0.07209 -0.08629 -0.15646 0.02818 -0.29325 64 2S -0.27402 -0.03584 0.10992 -0.01450 -0.08908 65 7 H 1S -0.14758 0.19990 0.17535 0.03479 0.22476 66 2S 0.24601 -0.02000 -0.08335 0.02742 0.03529 67 8 H 1S 0.14758 0.19990 0.17535 -0.03479 -0.22476 68 2S -0.24601 -0.02000 -0.08335 -0.02742 -0.03529 69 9 C 1S 0.02142 0.01296 0.04021 -0.00247 -0.04093 70 2S -0.13742 -0.05117 -0.06130 0.00527 -0.03379 71 2PX -0.10114 0.07693 0.18149 -0.12325 -0.11875 72 2PY -0.24723 0.08380 0.09268 -0.14703 -0.06040 73 2PZ 0.05278 0.02015 0.04129 0.00252 -0.03274 74 3S 0.26343 -0.13126 -0.78768 0.30382 1.33061 75 3PX -0.54946 0.08246 0.40510 -0.48231 -0.35063 76 3PY -0.71771 -0.08263 0.28725 -0.69068 -0.00568 77 3PZ 0.03617 -0.11133 0.15987 0.06733 -0.17217 78 4XX 0.56401 0.12124 -0.18337 0.33503 -0.04200 79 4YY -0.60425 -0.17986 0.07473 -0.32339 0.06792 80 4ZZ 0.13352 0.13026 0.18106 -0.00177 -0.12511 81 4XY 0.09433 -0.18077 -0.34376 0.14869 0.35469 82 4XZ 0.09999 -0.11252 -0.20293 0.08920 0.04021 83 4YZ 0.35710 -0.17955 -0.05322 0.18034 0.00546 84 10 H 1S -0.06627 -0.01483 -0.01268 -0.03113 -0.01736 85 2S 0.02651 0.05399 -0.02063 -0.00312 -0.02254 86 11 H 1S -0.10333 -0.08783 -0.07748 -0.01833 0.04307 87 2S -0.03958 0.02027 -0.02455 0.00970 -0.14330 88 12 C 1S -0.02142 0.01296 0.04021 0.00247 0.04093 89 2S 0.13742 -0.05117 -0.06130 -0.00527 0.03379 90 2PX 0.10114 0.07693 0.18149 0.12325 0.11875 91 2PY -0.24723 -0.08380 -0.09268 -0.14703 -0.06040 92 2PZ 0.05278 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0.05839 25 4XX -1.12496 -0.42554 0.75037 0.44641 1.00282 26 4YY -0.99223 -0.60424 0.59779 0.35784 1.16254 27 4ZZ -1.08016 -0.55318 0.67231 0.29696 0.90421 28 4XY 0.00402 0.05636 0.08099 0.12157 0.10933 29 4XZ 0.00990 0.00127 -0.00351 -0.01644 0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08277 1.85280 0.85750 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY -0.06784 0.04938 0.06607 0.14314 0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 36 3S 0.22231 0.87026 0.68220 1.81962 0.47888 37 3PX 0.00211 -0.00410 -0.24111 0.06700 -0.25750 38 3PY 0.02902 -0.03267 -0.14487 -0.44800 -0.17134 39 3PZ -0.01189 -0.00615 -0.02046 -0.08175 0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 -0.15761 43 4XY 0.04327 -0.03134 -0.15124 -0.00858 -0.14817 44 4XZ -0.00964 0.00203 -0.02212 0.02881 -0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 47 2S 1.08277 -1.85280 0.85750 1.52954 -0.18194 48 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 49 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 50 2PZ 0.00089 0.01148 0.00393 -0.01663 -0.01551 51 3S 0.22231 -0.87026 0.68220 1.81962 -0.47888 52 3PX 0.00211 0.00410 -0.24111 0.06700 0.25750 53 3PY -0.02902 -0.03267 0.14487 0.44800 -0.17134 54 3PZ 0.01189 -0.00615 0.02046 0.08175 0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 56 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 57 4ZZ -0.59618 1.15499 -0.55076 -1.00191 0.15761 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 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 62 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 63 6 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 64 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 65 7 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 66 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 67 8 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 68 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 69 9 C 1S -0.09183 0.10198 -0.27309 0.21538 0.24994 70 2S 0.56277 -0.45019 1.48975 -1.14852 -1.36345 71 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 72 2PY 0.00805 0.06553 0.01956 -0.02438 0.06179 73 2PZ -0.00275 0.02216 -0.01154 -0.00910 -0.02084 74 3S 0.30117 -0.59237 1.05836 -1.36809 -1.65952 75 3PX 0.09425 -0.02886 0.00747 0.27253 -0.00209 76 3PY -0.08626 -0.16051 -0.09274 0.05035 -0.12195 77 3PZ -0.07184 -0.04363 0.03896 -0.06535 0.01082 78 4XX -0.31971 0.24234 -1.00337 0.93027 0.91209 79 4YY -0.31005 0.37258 -0.91111 0.77930 1.07318 80 4ZZ -0.35850 0.38354 -1.05723 0.78603 0.94061 81 4XY 0.04584 -0.07324 0.03003 0.10513 0.00160 82 4XZ 0.01899 -0.03493 0.02542 0.04737 -0.00440 83 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 84 10 H 1S 0.06571 -0.01928 0.09783 0.00334 -0.02178 85 2S -0.09994 0.17781 -0.32740 0.21302 0.29341 86 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 87 2S -0.15974 0.08200 -0.26727 0.14749 0.26726 88 12 C 1S -0.09183 -0.10198 -0.27309 0.21538 -0.24994 89 2S 0.56277 0.45019 1.48975 -1.14852 1.36345 90 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 91 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 92 2PZ 0.00275 0.02216 0.01154 0.00910 -0.02084 93 3S 0.30117 0.59237 1.05836 -1.36809 1.65952 94 3PX 0.09425 0.02886 0.00747 0.27253 0.00208 95 3PY 0.08626 -0.16051 0.09274 -0.05035 -0.12195 96 3PZ 0.07184 -0.04363 -0.03896 0.06535 0.01082 97 4XX -0.31971 -0.24234 -1.00337 0.93026 -0.91209 98 4YY -0.31005 -0.37258 -0.91111 0.77930 -1.07318 99 4ZZ -0.35850 -0.38354 -1.05723 0.78603 -0.94061 100 4XY -0.04584 -0.07324 -0.03003 -0.10513 0.00160 101 4XZ -0.01899 -0.03493 -0.02542 -0.04737 -0.00440 102 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 103 13 H 1S 0.06571 0.01928 0.09783 0.00334 0.02178 104 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29341 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15974 -0.08200 -0.26727 0.14749 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.20181 2 2S 1.09517 3 2PX -0.15666 4 2PY -0.02337 5 2PZ -0.01227 6 3S 2.08014 7 3PX 0.55753 8 3PY 0.36124 9 3PZ 0.08319 10 4XX -0.86512 11 4YY -1.01231 12 4ZZ -0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ -0.04613 16 2 C 1S 0.20181 17 2S -1.09517 18 2PX 0.15666 19 2PY -0.02337 20 2PZ -0.01227 21 3S -2.08014 22 3PX -0.55753 23 3PY 0.36124 24 3PZ 0.08319 25 4XX 0.86512 26 4YY 1.01231 27 4ZZ 0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ 0.04613 31 3 C 1S -0.16089 32 2S 0.92108 33 2PX 0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S 1.89207 37 3PX 0.06217 38 3PY -0.49222 39 3PZ -0.07187 40 4XX -0.91520 41 4YY -0.65584 42 4ZZ -0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ 0.00214 46 4 C 1S 0.16089 47 2S -0.92108 48 2PX -0.09238 49 2PY 0.11559 50 2PZ 0.00896 51 3S -1.89207 52 3PX -0.06217 53 3PY -0.49221 54 3PZ -0.07187 55 4XX 0.91520 56 4YY 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0.00000 0.00058 103 13 H 1S 0.00037 0.00002 0.21337 104 2S 0.00012 0.00001 0.11382 0.16548 105 14 H 1S 0.00158 0.00071 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 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 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 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 4.826546 0.435980 -0.032211 0.665113 0.361585 -0.047882 2 C 0.435980 4.826546 0.665113 -0.032211 -0.047882 0.361585 3 C -0.032211 0.665113 4.934231 -0.039849 0.005827 -0.050021 4 C 0.665113 -0.032211 -0.039849 4.934231 -0.050021 0.005827 5 H 0.361585 -0.047882 0.005827 -0.050021 0.614979 -0.005102 6 H -0.047882 0.361585 -0.050021 0.005827 -0.005102 0.614979 7 H 0.005068 -0.035830 0.361438 0.000278 -0.000167 -0.008026 8 H -0.035830 0.005068 0.000278 0.361438 -0.008026 -0.000167 9 C -0.035435 -0.027372 -0.028050 0.371965 0.006482 -0.000093 10 H -0.007369 0.003809 0.001472 -0.041263 -0.000178 0.000007 11 H 0.003142 0.000777 0.003798 -0.029602 -0.000148 0.000009 12 C -0.027372 -0.035435 0.371965 -0.028050 -0.000093 0.006482 13 H 0.003809 -0.007369 -0.041263 0.001472 0.000007 -0.000178 14 H 0.000777 0.003142 -0.029602 0.003798 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005068 -0.035830 -0.035435 -0.007369 0.003142 -0.027372 2 C -0.035830 0.005068 -0.027372 0.003809 0.000777 -0.035435 3 C 0.361438 0.000278 -0.028050 0.001472 0.003798 0.371965 4 C 0.000278 0.361438 0.371965 -0.041263 -0.029602 -0.028050 5 H -0.000167 -0.008026 0.006482 -0.000178 -0.000148 -0.000093 6 H -0.008026 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.600692 0.000013 0.003777 0.000035 -0.000140 -0.051529 8 H 0.000013 0.600692 -0.051529 0.002542 -0.004162 0.003777 9 C 0.003777 -0.051529 5.031065 0.359875 0.364905 0.372943 10 H 0.000035 0.002542 0.359875 0.606489 -0.037742 -0.036899 11 H -0.000140 -0.004162 0.364905 -0.037742 0.599606 -0.032908 12 C -0.051529 0.003777 0.372943 -0.036899 -0.032908 5.031065 13 H 0.002542 0.000035 -0.036899 0.006698 -0.006979 0.359875 14 H -0.004162 -0.000140 -0.032908 -0.006979 -0.000081 0.364905 13 14 1 C 0.003809 0.000777 2 C -0.007369 0.003142 3 C -0.041263 -0.029602 4 C 0.001472 0.003798 5 H 0.000007 0.000009 6 H -0.000178 -0.000148 7 H 0.002542 -0.004162 8 H 0.000035 -0.000140 9 C -0.036899 -0.032908 10 H 0.006698 -0.006979 11 H -0.006979 -0.000081 12 C 0.359875 0.364905 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.123125 5 H 0.122729 6 H 0.122729 7 H 0.126011 8 H 0.126011 9 C -0.298725 10 H 0.149503 11 H 0.139525 12 C -0.298725 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 0.006810 2 C 0.006810 3 C 0.002886 4 C 0.002886 9 C -0.009696 12 C -0.009696 APT charges: 1 1 C 0.000928 2 C 0.000928 3 C -0.029413 4 C -0.029413 5 H 0.001357 6 H 0.001357 7 H -0.002468 8 H -0.002468 9 C 0.103923 10 H -0.043327 11 H -0.031001 12 C 0.103923 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 0.002284 2 C 0.002284 3 C -0.031880 4 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2428 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= -3.8050 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8896 YYYY= -295.4456 ZZZZ= -60.8314 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1371 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0998 XXZZ= -65.2249 YYZZ= -67.0433 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185608422827D+02 E-N=-9.769111272383D+02 KE= 2.310703014478D+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 -0.830315 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204783 14 O -0.437429 1.017480 15 O -0.414272 1.375257 16 O -0.409562 1.201254 17 O -0.385825 1.195928 18 O -0.364717 1.090228 19 O -0.328123 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035171 22 O -0.205541 1.185834 23 V -0.017105 1.275048 24 V 0.087415 1.264759 25 V 0.097600 0.948805 26 V 0.139795 0.930359 27 V 0.141214 1.058670 28 V 0.153443 0.988457 29 V 0.168560 1.270649 30 V 0.173890 1.208535 31 V 0.194521 1.184217 32 V 0.212149 1.077903 33 V 0.234542 1.426754 34 V 0.256380 1.641259 35 V 0.269876 1.467269 36 V 0.342131 1.413705 37 V 0.408896 1.816902 38 V 0.482375 1.628610 39 V 0.487835 1.517305 40 V 0.530975 1.953123 41 V 0.552170 1.763348 42 V 0.582336 1.938948 43 V 0.586189 2.105786 44 V 0.601590 2.225631 45 V 0.608771 2.045149 46 V 0.637387 2.140982 47 V 0.643076 2.561510 48 V 0.648332 1.998512 49 V 0.661960 2.269034 50 V 0.724545 2.229232 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850223 2.671692 55 V 0.851675 2.756100 56 V 0.865269 2.638510 57 V 0.876679 2.647930 58 V 0.909485 2.725648 59 V 0.912474 2.524904 60 V 0.943353 2.608227 61 V 0.952761 2.654465 62 V 0.964984 2.506166 63 V 1.063320 2.192686 64 V 1.066504 2.232268 65 V 1.086368 2.133927 66 V 1.166673 2.259557 67 V 1.250753 2.325889 68 V 1.345364 2.443756 69 V 1.385944 2.442054 70 V 1.410977 2.481264 71 V 1.508579 2.637383 72 V 1.517437 2.712555 73 V 1.578985 2.734071 74 V 1.598494 2.740590 75 V 1.703704 2.741711 76 V 1.727588 3.076557 77 V 1.852887 3.098453 78 V 1.861002 3.120670 79 V 1.902085 3.181697 80 V 1.933573 3.448200 81 V 1.943594 3.337605 82 V 2.007153 3.402469 83 V 2.036411 3.319202 84 V 2.054974 3.426336 85 V 2.181405 3.483692 86 V 2.187769 3.600055 87 V 2.226552 3.577724 88 V 2.238289 3.487724 89 V 2.327947 3.649375 90 V 2.383350 3.764992 91 V 2.389474 3.743277 92 V 2.520273 3.898883 93 V 2.530307 4.099594 94 V 2.559967 3.895590 95 V 2.609144 4.085040 96 V 2.679316 4.302157 97 V 2.691860 4.552069 98 V 2.744466 4.443223 99 V 2.945962 4.824677 100 V 3.174901 4.902446 101 V 4.099210 10.157294 102 V 4.160966 10.201533 103 V 4.172066 10.226324 104 V 4.373297 10.217892 105 V 4.386617 10.231131 106 V 4.602418 10.324150 Total kinetic energy from orbitals= 2.310703014478D+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 --- -12.5901 -7.8200 -4.9471 0.0004 0.0006 0.0010 Low frequencies --- 189.1812 300.9938 480.9324 Diagonal vibrational polarizability: 0.9949777 1.1421318 3.9889782 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 -- 189.1811 300.9934 480.9324 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3721 IR Inten -- 0.5318 0.7631 5.2748 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 2 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 5 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 6 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 7 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 8 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 9 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 10 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 11 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 12 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 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 -- 519.3730 572.5835 674.7473 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 4 6 0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 5 1 -0.04 -0.08 0.52 0.06 0.22 0.05 0.03 -0.07 0.43 6 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 7 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 8 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 9 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 10 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 11 1 0.13 0.05 0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 12 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 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 -- 765.2537 781.6819 858.7719 Red. masses -- 1.6611 1.4977 3.3428 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0430 0.7944 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.13 0.08 0.02 0.04 2 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 0.08 -0.02 -0.04 3 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 4 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 5 1 0.13 0.06 -0.23 0.02 0.03 -0.26 0.14 -0.04 -0.05 6 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 0.14 0.04 0.05 7 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 8 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 9 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 10 1 -0.22 0.42 -0.03 0.10 0.00 0.01 0.05 0.04 -0.10 11 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 12 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 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 -- 938.2255 971.2233 972.5738 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3735 0.6526 2.1748 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 2 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 3 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 5 1 0.18 -0.24 -0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 6 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 7 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 8 1 0.23 0.15 0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 9 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 10 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 11 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 12 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 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 -- 989.2778 1012.6103 1053.4377 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6494 1.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 2 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 3 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 4 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 5 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 6 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 7 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 8 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 10 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 12 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 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 -- 1078.0499 1182.5798 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0315 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 6 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 8 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 9 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 10 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 11 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 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 -- 1213.4669 1280.9250 1369.8360 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0327 0.5169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 4 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 5 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 6 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 7 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 8 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 9 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 10 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 11 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 12 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 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 -- 1379.4012 1418.5311 1456.0619 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4579 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 2 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 3 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 4 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 6 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 7 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 8 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 9 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 10 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 11 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 12 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 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 -- 1499.0524 1510.5901 1659.4730 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7452 2.1593 1.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 5 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 6 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 7 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 11 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 12 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 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 -- 1724.2981 2979.8710 2991.0281 Red. masses -- 5.3620 1.0749 1.0699 Frc consts -- 9.3929 5.6235 5.6396 IR Inten -- 0.5248 14.8654 63.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.42 -0.06 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 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 12 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 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 -- 3075.6429 3075.9670 3166.1216 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0541 6.4003 IR Inten -- 25.3608 41.9959 0.2023 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 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 9 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 10 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 11 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 12 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 13 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2057 3187.6903 3197.0589 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2541 23.5386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 6 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 357.03745 358.00190 674.92368 X 1.00000 0.00000 0.00000 Y 0.00000 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 2.67399 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: 272.19 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.32 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 2387.61 2480.88 4287.36 4303.42 4425.16 4425.62 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 0.328052D-43 -43.484058 -100.125743 Total V=0 0.994818D+13 12.997744 29.928411 Vib (Bot) 0.110808D-55 -55.955431 -128.842140 Vib (Bot) 1 0.105824D+01 0.024586 0.056611 Vib (Bot) 2 0.631477D+00 -0.199643 -0.459694 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057058 Vib (Bot) 4 0.310965D+00 -0.507289 -1.168076 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336024D+01 0.526371 1.212013 Vib (V=0) 1 0.167042D+01 0.222825 0.513075 Vib (V=0) 2 0.130546D+01 0.115763 0.266554 Vib (V=0) 3 0.110888D+01 0.044886 0.103354 Vib (V=0) 4 0.108881D+01 0.036953 0.085087 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 5.021773 11.563060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007327 -0.000015512 -0.000000960 2 6 0.000007336 0.000015511 0.000000960 3 6 -0.000015807 0.000000112 -0.000001063 4 6 -0.000015810 -0.000000112 0.000001078 5 1 -0.000001230 0.000001942 0.000001766 6 1 -0.000001231 -0.000001943 -0.000001769 7 1 -0.000001280 -0.000000281 -0.000003104 8 1 -0.000001281 0.000000280 0.000003100 9 6 0.000017455 0.000010229 0.000006989 10 1 -0.000001426 -0.000001908 -0.000004027 11 1 -0.000005039 0.000000478 0.000000840 12 6 0.000017452 -0.000010230 -0.000006996 13 1 -0.000001423 0.000001907 0.000004026 14 1 -0.000005042 -0.000000473 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017455 RMS 0.000007146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011848 RMS 0.000003061 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= 76.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017805 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 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 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 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 0.24078 0.00000 0.00000 -0.00013 -0.00013 0.24065 D2 -2.92092 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D3 -2.92092 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D4 0.20057 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D6 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D7 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D8 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D9 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D10 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D11 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D12 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D13 -0.52508 0.00000 0.00000 0.00022 0.00022 -0.52487 D14 1.58537 0.00000 0.00000 0.00029 0.00029 1.58566 D15 -2.67433 0.00000 0.00000 0.00023 0.00023 -2.67410 D16 2.68533 0.00000 0.00000 0.00022 0.00022 2.68555 D17 -1.48740 0.00000 0.00000 0.00029 0.00029 -1.48711 D18 0.53609 0.00000 0.00000 0.00023 0.00023 0.53632 D19 1.58537 0.00000 0.00000 0.00029 0.00029 1.58566 D20 -2.67433 0.00000 0.00000 0.00023 0.00023 -2.67410 D21 -0.52508 0.00000 0.00000 0.00022 0.00022 -0.52487 D22 -1.48740 0.00000 0.00000 0.00029 0.00029 -1.48711 D23 0.53609 0.00000 0.00000 0.00023 0.00023 0.53632 D24 2.68533 0.00000 0.00000 0.00022 0.00022 2.68555 D25 0.73681 0.00000 0.00000 -0.00033 -0.00033 0.73648 D26 -1.36248 0.00000 0.00000 -0.00035 -0.00035 -1.36283 D27 2.89510 0.00000 0.00000 -0.00037 -0.00037 2.89474 D28 -1.36248 0.00000 0.00000 -0.00035 -0.00035 -1.36283 D29 2.82141 0.00000 0.00000 -0.00038 -0.00038 2.82103 D30 0.79581 0.00000 0.00000 -0.00039 -0.00039 0.79542 D31 2.89510 0.00000 0.00000 -0.00037 -0.00037 2.89474 D32 0.79581 0.00000 0.00000 -0.00039 -0.00039 0.79542 D33 -1.22979 0.00000 0.00000 -0.00040 -0.00040 -1.23019 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.244182D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5486 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7262 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.405 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6675 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.405 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6675 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8643 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9049 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5318 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9049 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8643 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5318 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.7958 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3561 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3561 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.492 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9059 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.9343 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.917 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.8887 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9342 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.917 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.8887 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0851 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8351 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2277 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.858 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.2218 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.7154 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8351 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2277 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0851 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.2218 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7154 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.858 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.2162 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0645 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8773 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0645 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6548 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5966 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8773 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5966 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C6H8|EM2815|07-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.9059425984,1.0858296904,-0.0376 325634|C,-1.9057653261,2.5337981644,0.1991513918|C,-0.7591485857,3.233 1828436,0.1730017065|C,-0.7594978232,0.3861633687,-0.0114773924|H,-2.8 567042855,0.5883549627,-0.2159396048|H,-2.8564056292,3.0315064308,0.37 74539112|H,-0.7610516484,4.3117895602,0.3147859585|H,-0.7616651682,-0. 6924428542,-0.1532615905|C,0.5495181982,1.0734664755,0.3063305478|H,0. 7153170985,1.0215269335,1.3962172409|H,1.3912917077,0.5415838893,-0.15 25215924|C,0.5497001179,2.5455581702,-0.1447998017|H,0.7155171184,2.59 74569924,-1.234685681|H,1.3916020241,3.0772339325,0.3140564695||Versio 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:02:11 2018.