Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2148. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; -------------------- cyclohexadiene B3LYP -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2712 0.72795 -0.0804 C 1.27123 -0.7279 0.0804 C 0.12097 -1.419 0.0488 C -1.2021 -0.74789 -0.18466 C -1.20214 0.74783 0.18465 C 0.12091 1.41901 -0.04879 H 2.23555 1.20827 -0.22633 H 2.2356 -1.20818 0.22633 H 0.08771 -2.4997 0.15949 H -1.46193 -0.86602 -1.25946 H -2.00153 1.26621 -0.37954 H 0.0876 2.49971 -0.15947 H -2.00149 -1.2663 0.37952 H -1.46199 0.86597 1.25945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,13) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,14) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6076 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9909 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4014 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6076 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9908 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4014 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9067 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.397 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.671 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3657 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9754 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.3401 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.561 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.4136 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9047 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3656 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4134 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5614 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3398 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.9756 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9047 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9069 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.397 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6709 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6573 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2026 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2035 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9365 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5633 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6566 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5836 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4902 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.565 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.657 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5828 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4908 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4183 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1561 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -146.5328 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3691 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0565 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 35.2546 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6503 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2728 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -88.0324 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0319 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5906 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 151.2854 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 156.2734 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -80.1042 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 35.5907 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4167 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3695 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5305 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2556 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 98.1584 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -80.0555 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 1.271202 0.727952 -0.080404 2 6 0 1.271233 -0.727899 0.080398 3 6 0 0.120973 -1.419000 0.048798 4 6 0 -1.202104 -0.747885 -0.184657 5 6 0 -1.202139 0.747834 0.184654 6 6 0 0.120914 1.419005 -0.048785 7 1 0 2.235550 1.208273 -0.226334 8 1 0 2.235603 -1.208178 0.226327 9 1 0 0.087706 -2.499704 0.159489 10 1 0 -1.461929 -0.866019 -1.259461 11 1 0 -2.001530 1.266213 -0.379543 12 1 0 0.087601 2.499708 -0.159470 13 1 0 -2.001485 -1.266301 0.379519 14 1 0 -1.461991 0.865965 1.259450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439082 1.342281 0.000000 4 C 2.882049 2.487579 1.501809 0.000000 5 C 2.487583 2.882052 2.542489 1.540638 0.000000 6 C 1.342280 2.439082 2.839682 2.542489 1.501810 7 H 1.087185 2.184663 3.383740 3.955472 3.492652 8 H 2.184663 1.087186 2.132516 3.492650 3.955476 9 H 3.446154 2.132202 1.086867 2.202480 3.494401 10 H 3.376525 3.047043 2.126713 1.112056 2.181165 11 H 3.330163 3.859923 3.449473 2.175696 1.107276 12 H 2.132201 3.446153 3.924380 3.494400 2.202479 13 H 3.859929 3.330170 2.153490 1.107276 2.175699 14 H 3.047064 3.376548 3.031917 2.181169 1.112054 6 7 8 9 10 6 C 0.000000 7 H 2.132514 0.000000 8 H 3.383739 2.458483 0.000000 9 H 3.924380 4.302463 2.507183 0.000000 10 H 3.031907 4.363644 3.999548 2.661525 0.000000 11 H 2.153489 4.240245 4.943985 4.340230 2.368932 12 H 1.086867 2.507182 4.302461 5.009576 3.865119 13 H 3.449477 4.943990 4.240255 2.436066 1.771328 14 H 2.126716 3.999567 4.363670 3.865126 3.056907 11 12 13 14 11 H 0.000000 12 H 2.436065 0.000000 13 H 2.643823 4.340232 0.000000 14 H 1.771327 2.661519 2.368943 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 -1.271207 0.727944 0.080404 2 6 0 -1.271228 -0.727907 -0.080398 3 6 0 -0.120964 -1.419001 -0.048798 4 6 0 1.202109 -0.747877 0.184657 5 6 0 1.202134 0.747842 -0.184654 6 6 0 -0.120923 1.419004 0.048785 7 1 0 -2.235558 1.208259 0.226334 8 1 0 -2.235595 -1.208192 -0.226327 9 1 0 -0.087690 -2.499705 -0.159489 10 1 0 1.461934 -0.866010 1.259461 11 1 0 2.001522 1.266226 0.379543 12 1 0 -0.087617 2.499707 0.159470 13 1 0 2.001493 -1.266288 -0.379519 14 1 0 1.461986 0.865974 -1.259450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833086 5.0088091 2.6463492 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402232295708 1.375614919767 0.151941582937 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 -2.402232295708 1.375614919767 0.151941582937 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 -2.402232295708 1.375614919767 0.151941582937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402232295708 1.375614919767 0.151941582937 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402273651385 -1.375544760834 -0.151930158683 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 -2.402273651385 -1.375544760834 -0.151930158683 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 -2.402273651385 -1.375544760834 -0.151930158683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402273651385 -1.375544760834 -0.151930158683 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228589092610 -2.681522770934 -0.092214812884 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 -0.228589092610 -2.681522770934 -0.092214812884 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 -0.228589092610 -2.681522770934 -0.092214812884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228589092610 -2.681522770934 -0.092214812884 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271656149334 -1.413283562454 0.348951201469 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 2.271656149334 -1.413283562454 0.348951201469 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 2.271656149334 -1.413283562454 0.348951201469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271656149334 -1.413283562454 0.348951201469 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271704592191 1.413215719658 -0.348945446394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.271704592191 1.413215719658 -0.348945446394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.271704592191 1.413215719658 -0.348945446394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271704592191 1.413215719658 -0.348945446394 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228511178442 2.681529443419 0.092190332341 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228511178442 2.681529443419 0.092190332341 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228511178442 2.681529443419 0.092190332341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228511178442 2.681529443419 0.092190332341 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224591595694 2.283278655322 0.427709317509 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224591595694 2.283278655322 0.427709317509 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224663159392 -2.283151948753 -0.427696003529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224663159392 -2.283151948753 -0.427696003529 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165710786307 -4.723756967988 -0.301390488259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165710786307 -4.723756967988 -0.301390488259 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.762655639579 -1.636521395146 2.380036407999 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.762655639579 -1.636521395146 2.380036407999 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.782328521722 2.392819521185 0.717232368602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.782328521722 2.392819521185 0.717232368602 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165571518808 4.723762538531 0.301354669360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165571518808 4.723762538531 0.301354669360 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782273449107 -2.392938366953 -0.717186929278 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 3.782273449107 -2.392938366953 -0.717186929278 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.762752309521 1.636454032063 -2.380015535115 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 2.762752309521 1.636454032063 -2.380015535115 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 218.3746062693 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=17066706. 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) = -233.417421572 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13412 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23695 0.26269 0.26643 0.34702 0.42524 Alpha virt. eigenvalues -- 0.48709 0.50164 0.52890 0.54721 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61081 0.63701 0.64828 Alpha virt. eigenvalues -- 0.65612 0.66084 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85246 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93846 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04687 1.06102 1.07635 1.16828 1.23549 Alpha virt. eigenvalues -- 1.34780 1.36552 1.41144 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58322 1.62074 1.72415 1.75274 1.85145 Alpha virt. eigenvalues -- 1.87240 1.87532 1.93260 1.96223 2.00911 Alpha virt. eigenvalues -- 2.04287 2.06398 2.16610 2.19666 2.21812 Alpha virt. eigenvalues -- 2.23963 2.33844 2.36176 2.39486 2.51283 Alpha virt. eigenvalues -- 2.54000 2.56761 2.61865 2.67865 2.69150 Alpha virt. eigenvalues -- 2.74927 2.96033 3.20047 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39080 4.62033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.00049 -0.00100 0.12009 -0.10133 0.69203 2 2S -0.00012 -0.00018 0.00547 -0.00467 0.03440 3 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 4 2PY 0.00001 0.00004 -0.00005 0.00019 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00237 -0.00344 -0.00820 7 3PX 0.00013 0.00131 0.00164 -0.00233 -0.00130 8 3PY 0.00035 -0.00147 0.00025 -0.00018 -0.00070 9 3PZ 0.00001 -0.00014 -0.00019 0.00016 0.00010 10 4XX 0.00000 -0.00005 -0.00131 0.00113 -0.00650 11 4YY 0.00002 -0.00002 -0.00135 0.00113 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00131 0.00108 -0.00676 13 4XY 0.00004 -0.00001 -0.00007 0.00000 0.00007 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 0.00049 0.00100 0.11487 0.10722 0.69194 17 2S -0.00012 0.00018 0.00523 0.00494 0.03439 18 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 19 2PY -0.00001 0.00004 0.00004 0.00019 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 -0.00280 0.00219 0.00356 -0.00820 22 3PX 0.00013 -0.00131 0.00152 0.00241 -0.00130 23 3PY -0.00035 -0.00148 -0.00024 -0.00019 0.00070 24 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 25 4XX 0.00000 0.00005 -0.00125 -0.00119 -0.00650 26 4YY 0.00002 0.00002 -0.00130 -0.00120 -0.00680 27 4ZZ -0.00010 0.00005 -0.00125 -0.00114 -0.00676 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 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01566 0.01660 0.67427 0.71109 -0.11787 32 2S 0.00050 0.00063 0.03352 0.03546 -0.00634 33 2PX -0.00015 -0.00007 0.00009 0.00013 0.00021 34 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00515 -0.00992 -0.01162 0.00525 37 3PX 0.00192 0.00167 -0.00010 -0.00007 -0.00117 38 3PY 0.00123 0.00216 -0.00154 -0.00209 0.00155 39 3PZ 0.00025 0.00037 -0.00028 -0.00022 0.00010 40 4XX -0.00044 -0.00041 -0.00622 -0.00661 0.00090 41 4YY -0.00023 -0.00027 -0.00632 -0.00665 0.00098 42 4ZZ -0.00033 -0.00025 -0.00651 -0.00681 0.00100 43 4XY -0.00008 -0.00011 -0.00012 -0.00010 0.00002 44 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 45 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.70176 0.70227 -0.01530 -0.01711 0.00214 47 2S 0.03525 0.03580 -0.00097 -0.00096 0.00006 48 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 49 2PY -0.00004 0.00005 -0.00004 0.00012 0.00001 50 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 51 3S -0.01079 -0.01911 0.00255 0.00372 -0.00062 52 3PX 0.00093 0.00150 -0.00148 -0.00160 0.00027 53 3PY 0.00118 -0.00224 -0.00009 -0.00016 -0.00001 54 3PZ -0.00016 0.00088 0.00017 -0.00072 0.00013 55 4XX -0.00642 -0.00621 -0.00008 -0.00008 0.00004 56 4YY -0.00663 -0.00604 -0.00003 -0.00003 0.00002 57 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 58 4XY -0.00003 0.00001 -0.00014 -0.00013 0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 60 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 61 5 C 1S 0.70209 -0.70194 -0.01614 0.01632 0.00214 62 2S 0.03526 -0.03578 -0.00102 0.00091 0.00006 63 2PX -0.00006 0.00004 0.00020 -0.00011 0.00004 64 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01080 0.01911 0.00273 -0.00359 -0.00062 67 3PX 0.00093 -0.00150 -0.00156 0.00152 0.00027 68 3PY -0.00118 -0.00224 0.00009 -0.00015 0.00001 69 3PZ 0.00016 0.00088 -0.00013 -0.00072 -0.00013 70 4XX -0.00643 0.00621 -0.00009 0.00007 0.00004 71 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 73 4XY 0.00003 0.00001 0.00015 -0.00012 -0.00004 74 4XZ 0.00002 -0.00006 0.00005 -0.00002 -0.00002 75 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 76 6 C 1S 0.01566 -0.01659 0.70903 -0.67644 -0.11788 77 2S 0.00050 -0.00063 0.03525 -0.03374 -0.00634 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY 0.00014 -0.00001 -0.00009 0.00012 0.00021 80 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 -0.00515 -0.01049 0.01111 0.00525 82 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 83 3PY -0.00123 0.00216 0.00164 -0.00201 -0.00155 84 3PZ -0.00025 0.00037 0.00029 -0.00020 -0.00010 85 4XX -0.00044 0.00041 -0.00654 0.00629 0.00090 86 4YY -0.00023 0.00027 -0.00664 0.00632 0.00098 87 4ZZ -0.00033 0.00025 -0.00684 0.00647 0.00100 88 4XY 0.00008 -0.00011 0.00012 -0.00010 -0.00002 89 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 90 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 0.00040 0.00054 -0.00050 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00006 -0.00002 -0.00032 94 2S 0.00011 -0.00040 0.00051 0.00053 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00028 -0.00030 0.00003 96 2S 0.00035 0.00029 0.00104 0.00100 0.00009 97 10 H 1S -0.00007 0.00025 -0.00020 -0.00012 0.00001 98 2S 0.00205 0.00191 0.00015 0.00052 -0.00008 99 11 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 100 2S 0.00177 -0.00206 0.00039 0.00012 0.00007 101 12 H 1S -0.00008 0.00004 -0.00030 0.00028 0.00003 102 2S 0.00035 -0.00029 0.00109 -0.00095 0.00009 103 13 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 104 2S 0.00177 0.00206 0.00040 -0.00010 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 106 2S 0.00205 -0.00191 0.00017 -0.00051 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S -0.69431 -0.09459 0.10666 0.07111 -0.08167 2 2S -0.03508 0.18048 -0.20840 -0.14122 0.16626 3 2PX -0.00019 0.05321 0.00147 -0.06320 0.01277 4 2PY 0.00030 -0.02130 0.04046 -0.08254 0.10011 5 2PZ 0.00003 -0.00606 0.00473 -0.00072 0.01325 6 3S 0.01776 0.11777 -0.15104 -0.09256 0.12215 7 3PX 0.00407 0.00427 0.01017 0.01017 -0.02883 8 3PY -0.00310 -0.00420 0.00770 -0.01913 0.02990 9 3PZ -0.00057 -0.00032 0.00006 -0.00161 0.00663 10 4XX 0.00622 0.00286 0.00107 -0.00650 0.00382 11 4YY 0.00607 0.00287 -0.00517 0.00716 -0.00766 12 4ZZ 0.00650 -0.01027 0.01055 0.00639 -0.00662 13 4XY -0.00016 0.00053 0.00090 -0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00107 -0.00079 15 4YZ -0.00006 0.00143 -0.00213 0.00023 -0.00007 16 2 C 1S 0.69439 -0.09459 0.10665 -0.07113 0.08167 17 2S 0.03508 0.18048 -0.20837 0.14127 -0.16626 18 2PX 0.00019 0.05321 0.00148 0.06320 -0.01276 19 2PY 0.00030 0.02130 -0.04048 -0.08253 0.10011 20 2PZ 0.00003 0.00606 -0.00473 -0.00072 0.01325 21 3S -0.01776 0.11777 -0.15101 0.09260 -0.12215 22 3PX -0.00407 0.00427 0.01017 -0.01017 0.02883 23 3PY -0.00310 0.00420 -0.00770 -0.01913 0.02990 24 3PZ -0.00057 0.00032 -0.00006 -0.00161 0.00663 25 4XX -0.00622 0.00286 0.00108 0.00650 -0.00382 26 4YY -0.00607 0.00287 -0.00517 -0.00716 0.00766 27 4ZZ -0.00650 -0.01027 0.01054 -0.00639 0.00662 28 4XY -0.00016 -0.00053 -0.00090 -0.00511 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00107 -0.00079 30 4YZ 0.00006 0.00143 -0.00213 -0.00023 0.00007 31 3 C 1S -0.10468 -0.09345 0.01370 -0.12703 0.01629 32 2S -0.00569 0.17797 -0.02664 0.24752 -0.03184 33 2PX 0.00014 -0.00901 0.11130 -0.01551 0.17695 34 2PY -0.00015 0.05393 -0.01227 0.01929 -0.00992 35 2PZ 0.00001 0.00479 0.00837 0.00446 0.02483 36 3S 0.00857 0.11453 -0.02386 0.19632 -0.04512 37 3PX -0.00106 0.00190 0.01988 0.00160 0.04358 38 3PY 0.00328 0.00372 -0.00462 -0.00224 -0.00773 39 3PZ 0.00016 0.00039 0.00141 0.00040 0.00630 40 4XX 0.00067 0.00322 0.00218 0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ 0.00089 -0.00996 0.00166 -0.01210 0.00186 43 4XY 0.00005 -0.00092 0.00963 -0.00153 0.00825 44 4XZ -0.00003 0.00143 0.00122 0.00184 0.00177 45 4YZ -0.00001 0.00130 0.00062 0.00177 0.00138 46 4 C 1S 0.00158 -0.08891 -0.11037 -0.06493 -0.09969 47 2S 0.00028 0.16584 0.21369 0.12518 0.20104 48 2PX 0.00004 -0.03812 0.02304 -0.04491 0.01753 49 2PY 0.00000 0.01952 0.03975 -0.06589 -0.09942 50 2PZ -0.00002 -0.01078 -0.00825 -0.00042 0.02960 51 3S -0.00343 0.13042 0.18392 0.10933 0.19907 52 3PX 0.00111 -0.00740 0.01052 -0.00691 0.01096 53 3PY -0.00059 0.00399 0.00529 -0.01486 -0.03773 54 3PZ 0.00049 0.00117 -0.00155 0.00203 0.01321 55 4XX 0.00009 0.00180 -0.00533 0.00610 -0.00042 56 4YY 0.00005 0.00131 0.00352 -0.00675 -0.01030 57 4ZZ 0.00004 -0.00319 0.00002 -0.00075 0.00399 58 4XY 0.00001 0.00046 -0.00175 0.00408 -0.00252 59 4XZ -0.00002 0.00094 -0.00126 0.00099 -0.00146 60 4YZ 0.00004 -0.00087 -0.00149 0.00243 0.00407 61 5 C 1S -0.00158 -0.08891 -0.11036 0.06496 0.09969 62 2S -0.00028 0.16584 0.21366 -0.12523 -0.20104 63 2PX -0.00004 -0.03812 0.02305 0.04490 -0.01753 64 2PY 0.00000 -0.01952 -0.03977 -0.06589 -0.09942 65 2PZ -0.00002 0.01078 0.00825 -0.00042 0.02960 66 3S 0.00343 0.13042 0.18389 -0.10937 -0.19907 67 3PX -0.00111 -0.00740 0.01053 0.00690 -0.01096 68 3PY -0.00059 -0.00398 -0.00529 -0.01485 -0.03773 69 3PZ 0.00049 -0.00117 0.00155 0.00203 0.01321 70 4XX -0.00009 0.00180 -0.00533 -0.00610 0.00042 71 4YY -0.00005 0.00131 0.00352 0.00675 0.01030 72 4ZZ -0.00004 -0.00319 0.00002 0.00075 -0.00399 73 4XY 0.00001 -0.00046 0.00175 0.00408 -0.00252 74 4XZ -0.00002 -0.00094 0.00126 0.00099 -0.00146 75 4YZ -0.00004 -0.00087 -0.00149 -0.00243 -0.00407 76 6 C 1S 0.10466 -0.09345 0.01373 0.12703 -0.01629 77 2S 0.00569 0.17797 -0.02670 -0.24752 0.03184 78 2PX -0.00014 -0.00902 0.11130 0.01548 -0.17695 79 2PY -0.00015 -0.05393 0.01227 0.01929 -0.00991 80 2PZ 0.00001 -0.00479 -0.00837 0.00446 0.02483 81 3S -0.00857 0.11453 -0.02391 -0.19631 0.04512 82 3PX 0.00106 0.00190 0.01988 -0.00160 -0.04358 83 3PY 0.00328 -0.00372 0.00462 -0.00224 -0.00772 84 3PZ 0.00016 -0.00039 -0.00141 0.00040 0.00630 85 4XX -0.00067 0.00322 0.00218 -0.00281 -0.00229 86 4YY -0.00078 0.00207 -0.00012 -0.00072 0.00003 87 4ZZ -0.00089 -0.00996 0.00166 0.01209 -0.00186 88 4XY 0.00005 0.00092 -0.00963 -0.00153 0.00825 89 4XZ -0.00003 -0.00143 -0.00122 0.00184 0.00177 90 4YZ 0.00001 0.00130 0.00062 -0.00177 -0.00138 91 7 H 1S 0.00031 0.03718 -0.06378 -0.03934 0.07810 92 2S -0.00038 0.00395 -0.01384 -0.00178 0.02240 93 8 H 1S -0.00031 0.03718 -0.06377 0.03935 -0.07810 94 2S 0.00038 0.00395 -0.01384 0.00178 -0.02240 95 9 H 1S 0.00007 0.03730 -0.00381 0.07613 -0.00677 96 2S 0.00029 0.00380 -0.00141 0.01651 -0.00275 97 10 H 1S 0.00010 0.04226 0.06653 0.03889 0.09245 98 2S -0.00014 0.00201 0.01522 0.00591 0.03349 99 11 H 1S -0.00008 0.03979 0.07055 -0.04057 -0.09370 100 2S -0.00012 0.00520 0.01518 -0.00874 -0.03607 101 12 H 1S -0.00007 0.03730 -0.00383 -0.07613 0.00677 102 2S -0.00029 0.00380 -0.00142 -0.01651 0.00275 103 13 H 1S 0.00008 0.03979 0.07056 0.04055 0.09370 104 2S 0.00012 0.00520 0.01518 0.00874 0.03607 105 14 H 1S -0.00010 0.04226 0.06652 -0.03890 -0.09245 106 2S 0.00014 0.00201 0.01521 -0.00591 -0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 1 1 C 1S 0.05624 0.00479 0.06180 -0.02903 0.00819 2 2S -0.11642 -0.01024 -0.12992 0.05753 -0.01418 3 2PX 0.13641 0.20004 0.08284 -0.10276 -0.15392 4 2PY 0.13947 -0.10372 -0.06512 0.02289 -0.22438 5 2PZ 0.00524 -0.02178 0.00184 0.06827 -0.02152 6 3S -0.09320 -0.01651 -0.11753 0.09075 -0.02048 7 3PX 0.05174 0.06984 0.05227 -0.01961 -0.05796 8 3PY 0.03491 -0.03246 -0.02400 0.00312 -0.08182 9 3PZ -0.00016 -0.00618 0.00156 0.03027 -0.00838 10 4XX 0.00311 -0.00260 -0.00506 0.00385 -0.00088 11 4YY -0.00407 -0.00195 0.00928 -0.00363 0.00341 12 4ZZ 0.00442 -0.00021 0.00407 -0.00302 0.00086 13 4XY 0.00665 -0.00155 0.00956 -0.00952 -0.00234 14 4XZ 0.00087 0.00043 0.00381 0.00150 -0.00069 15 4YZ 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-0.01668 0.13952 0.13610 10 4XX 0.48050 -0.20589 0.52545 0.62880 0.36373 11 4YY -0.13548 -0.13659 -0.29275 -0.50947 -0.49410 12 4ZZ -0.39250 0.27613 -0.15104 -0.06867 0.33069 13 4XY 0.16975 -0.45924 0.09801 0.50823 -0.63119 14 4XZ -0.11263 0.08321 -0.08957 0.01947 -0.07727 15 4YZ -0.01785 0.14816 0.00400 -0.07893 -0.07706 16 2 C 1S 0.05509 0.02916 -0.02167 -0.00170 -0.06892 17 2S 0.25912 -0.14799 0.12177 -0.12392 0.12090 18 2PX -0.12381 -0.40756 0.20007 -0.30919 0.09488 19 2PY 0.12467 0.32702 0.02925 0.35802 0.04428 20 2PZ -0.01396 -0.00150 0.02690 0.01022 0.01966 21 3S -2.80712 -1.17327 0.94705 -0.19934 2.16173 22 3PX -1.68155 -0.58122 0.38101 -0.92229 0.91650 23 3PY -0.31066 0.23177 -0.46188 1.51648 0.72024 24 3PZ -0.16344 -0.06147 0.01667 0.13954 0.13610 25 4XX -0.48048 -0.20585 0.52546 -0.62877 -0.36376 26 4YY 0.13547 -0.13663 -0.29275 0.50944 0.49413 27 4ZZ 0.39250 0.27613 -0.15104 0.06867 -0.33069 28 4XY 0.16977 0.45925 -0.09805 0.50827 -0.63116 29 4XZ -0.11262 -0.08319 0.08956 0.01948 -0.07727 30 4YZ 0.01785 0.14815 0.00400 0.07892 0.07707 31 3 C 1S -0.05985 -0.05418 -0.01269 -0.00388 0.04818 32 2S -0.07979 0.15243 -0.01965 0.19184 -0.07415 33 2PX -0.15941 -0.29343 0.30356 -0.41227 0.17712 34 2PY 0.20629 0.20718 -0.06052 0.18931 -0.08331 35 2PZ 0.00645 0.00995 0.01990 -0.01452 0.00176 36 3S 3.00439 1.35321 -0.16001 0.73253 -1.78517 37 3PX -0.05475 -0.58140 1.00612 -1.43754 -0.16992 38 3PY 1.22256 0.56792 -0.00256 0.05652 -0.85184 39 3PZ 0.16894 0.05272 0.07940 -0.22483 -0.09921 40 4XX 0.21566 0.68300 0.29628 0.13855 -0.62311 41 4YY 0.23372 -0.34923 -0.40770 0.04564 0.50563 42 4ZZ -0.39471 -0.41667 -0.00540 -0.09939 0.22907 43 4XY -0.03759 -0.42102 0.68193 -0.68654 -0.05436 44 4XZ -0.00403 -0.05524 0.10099 -0.02795 -0.13906 45 4YZ 0.10761 -0.00880 -0.01542 -0.08047 0.01791 46 4 C 1S -0.01121 0.01256 0.04065 0.00200 -0.04645 47 2S 0.19420 -0.01797 -0.10956 0.00235 -0.02306 48 2PX 0.11365 0.07554 0.20461 -0.12037 -0.13440 49 2PY 0.23114 0.09808 0.09653 -0.14953 -0.06512 50 2PZ -0.03776 0.01891 0.03741 0.00371 -0.02636 51 3S -0.75408 -0.15743 -0.76871 0.22415 1.45218 52 3PX 0.72077 0.11441 0.38350 -0.52942 -0.40329 53 3PY 0.60593 -0.11556 0.26344 -0.77419 0.05128 54 3PZ 0.04551 -0.12849 0.08947 0.06967 -0.15594 55 4XX -0.55994 0.09449 -0.19142 0.36847 -0.01786 56 4YY 0.60188 -0.15994 0.08228 -0.36401 0.06013 57 4ZZ -0.13244 0.12331 0.19632 0.02659 -0.16529 58 4XY -0.09339 -0.16167 -0.33475 0.12385 0.36790 59 4XZ -0.09056 -0.11273 -0.17918 0.07471 0.03774 60 4YZ -0.25715 -0.15982 -0.04720 0.14806 -0.00306 61 5 C 1S 0.01121 0.01257 0.04064 -0.00200 0.04645 62 2S -0.19420 -0.01797 -0.10956 -0.00235 0.02306 63 2PX -0.11364 0.07554 0.20460 0.12037 0.13440 64 2PY 0.23113 -0.09809 -0.09655 -0.14954 -0.06513 65 2PZ -0.03777 -0.01891 -0.03740 0.00371 -0.02636 66 3S 0.75405 -0.15748 -0.76869 -0.22415 -1.45218 67 3PX -0.72074 0.11444 0.38350 0.52940 0.40329 68 3PY 0.60595 0.11555 -0.26348 -0.77420 0.05127 69 3PZ 0.04551 0.12849 -0.08945 0.06969 -0.15594 70 4XX 0.55993 0.09448 -0.19142 -0.36846 0.01787 71 4YY -0.60188 -0.15994 0.08228 0.36400 -0.06014 72 4ZZ 0.13245 0.12333 0.19632 -0.02659 0.16529 73 4XY -0.09342 0.16168 0.33476 0.12388 0.36790 74 4XZ -0.09054 0.11272 0.17918 0.07470 0.03773 75 4YZ 0.25714 -0.15982 -0.04721 -0.14806 0.00306 76 6 C 1S 0.05985 -0.05418 -0.01269 0.00388 -0.04818 77 2S 0.07979 0.15243 -0.01965 -0.19184 0.07415 78 2PX 0.15942 -0.29344 0.30355 0.41228 -0.17713 79 2PY 0.20628 -0.20717 0.06051 0.18930 -0.08331 80 2PZ 0.00645 -0.00995 -0.01990 -0.01453 0.00177 81 3S -3.00435 1.35328 -0.15997 -0.73254 1.78518 82 3PX 0.05480 -0.58141 1.00612 1.43754 0.16990 83 3PY 1.22255 -0.56793 0.00252 0.05648 -0.85185 84 3PZ 0.16891 -0.05271 -0.07940 -0.22484 -0.09919 85 4XX -0.21564 0.68302 0.29626 -0.13858 0.62310 86 4YY -0.23374 -0.34925 -0.40767 -0.04560 -0.50563 87 4ZZ 0.39470 -0.41669 -0.00541 0.09939 -0.22907 88 4XY -0.03760 0.42098 -0.68195 -0.68654 -0.05440 89 4XZ -0.00403 0.05522 -0.10098 -0.02794 -0.13906 90 4YZ -0.10760 -0.00880 -0.01541 0.08048 -0.01790 91 7 H 1S -0.09961 -0.06198 -0.18078 0.00714 -0.29051 92 2S 0.38789 -0.07424 0.10630 0.01241 -0.09940 93 8 H 1S 0.09960 -0.06198 -0.18078 -0.00714 0.29051 94 2S -0.38788 -0.07423 0.10630 -0.01241 0.09940 95 9 H 1S -0.15190 0.16004 0.21715 -0.04079 -0.22389 96 2S 0.31257 0.03314 -0.09605 -0.00753 -0.03997 97 10 H 1S 0.07829 -0.01097 -0.00521 -0.03292 -0.01153 98 2S -0.03991 0.05793 -0.00893 0.00770 -0.02601 99 11 H 1S -0.10645 -0.08069 -0.07923 0.01899 -0.03156 100 2S -0.03533 0.00368 -0.01537 -0.02217 0.12839 101 12 H 1S 0.15191 0.16003 0.21714 0.04079 0.22389 102 2S -0.31257 0.03314 -0.09605 0.00753 0.03997 103 13 H 1S 0.10645 -0.08069 -0.07923 -0.01900 0.03156 104 2S 0.03533 0.00368 -0.01537 0.02217 -0.12839 105 14 H 1S -0.07829 -0.01098 -0.00521 0.03292 0.01152 106 2S 0.03991 0.05793 -0.00893 -0.00770 0.02601 101 102 103 104 105 V V V V V Eigenvalues -- 4.09492 4.16571 4.17130 4.36369 4.39080 1 1 C 1S -0.26884 -0.14337 0.19146 0.08647 0.24382 2 2S 1.78585 0.95061 -1.03623 -0.44285 -1.42760 3 2PX 0.01786 0.10158 0.15715 0.15348 0.11873 4 2PY -0.03940 0.14693 0.06953 0.10595 -0.06539 5 2PZ -0.00564 0.00247 -0.00428 -0.00537 -0.02452 6 3S 0.60020 0.35672 -0.90294 -0.74335 -1.74795 7 3PX -0.03715 -0.03808 -0.24605 -0.23486 -0.34946 8 3PY 0.01698 -0.14284 -0.04485 -0.03079 0.16191 9 3PZ 0.00815 0.00067 0.03339 0.02564 0.04595 10 4XX -1.07695 -0.45075 0.82028 0.45133 1.00438 11 4YY -0.95426 -0.63187 0.64988 0.35836 1.15941 12 4ZZ -1.03951 -0.56865 0.73409 0.30044 0.90411 13 4XY 0.00669 0.05383 0.07807 0.12359 0.10721 14 4XZ 0.00891 0.00126 -0.00380 -0.01384 0.00876 15 4YZ 0.01473 -0.01804 -0.01868 -0.00940 0.02275 16 2 C 1S -0.26884 0.14339 0.19144 0.08646 -0.24383 17 2S 1.78584 -0.95073 -1.03615 -0.44275 1.42763 18 2PX 0.01786 -0.10156 0.15716 0.15347 -0.11875 19 2PY 0.03940 0.14692 -0.06955 -0.10596 -0.06538 20 2PZ 0.00564 0.00247 0.00428 0.00537 -0.02452 21 3S 0.60019 -0.35681 -0.90287 -0.74324 1.74801 22 3PX -0.03715 0.03806 -0.24604 -0.23484 0.34949 23 3PY -0.01699 -0.14284 0.04488 0.03080 0.16190 24 3PZ -0.00815 0.00067 -0.03338 -0.02563 0.04594 25 4XX -1.07695 0.45084 0.82023 0.45126 -1.00441 26 4YY -0.95426 0.63194 0.64983 0.35829 -1.15944 27 4ZZ -1.03951 0.56873 0.73404 0.30038 -0.90413 28 4XY -0.00669 0.05383 -0.07809 -0.12359 0.10721 29 4XZ -0.00891 0.00126 0.00379 0.01384 0.00876 30 4YZ 0.01473 0.01803 -0.01868 -0.00939 -0.02275 31 3 C 1S -0.16090 0.29554 -0.13845 -0.26720 0.05310 32 2S 1.13915 -1.82629 0.78108 1.55319 -0.20464 33 2PX -0.08434 0.01641 0.17217 0.03284 -0.17192 34 2PY 0.06925 0.04815 -0.06424 -0.14178 0.07193 35 2PZ 0.00122 0.00952 0.00281 -0.01213 -0.01317 36 3S 0.21852 -0.92596 0.64624 1.75725 -0.49676 37 3PX -0.00098 0.00707 -0.23901 0.07670 0.29172 38 3PY -0.06476 -0.08804 0.13445 0.38669 -0.17295 39 3PZ 0.01155 -0.00377 0.01989 0.05658 0.02449 40 4XX -0.56051 1.14342 -0.54856 -1.27938 0.26088 41 4YY -0.63422 1.14067 -0.56492 -1.03617 0.20631 42 4ZZ -0.62113 1.14573 -0.50517 -1.00087 0.17274 43 4XY -0.02981 -0.02959 0.16090 0.00758 -0.14298 44 4XZ 0.00874 0.00427 0.01757 -0.02202 -0.01271 45 4YZ 0.00425 0.00611 0.02703 -0.01574 0.00510 46 4 C 1S -0.10924 0.10171 -0.26801 0.21112 0.25157 47 2S 0.65523 -0.47934 1.46592 -1.14490 -1.35270 48 2PX -0.04870 0.05337 0.01453 -0.09647 -0.02201 49 2PY 0.00695 0.06340 0.02082 -0.03426 0.06109 50 2PZ -0.00102 0.02263 -0.00842 -0.00719 -0.01440 51 3S 0.37531 -0.49106 1.04332 -1.31500 -1.70467 52 3PX 0.07367 -0.07370 0.01543 0.23963 0.01037 53 3PY -0.07785 -0.08848 -0.09996 0.06729 -0.11134 54 3PZ -0.06352 -0.06808 0.02999 -0.05082 0.00411 55 4XX -0.37995 0.24182 -0.99020 0.92799 0.91065 56 4YY -0.36679 0.38543 -0.88882 0.76205 1.08004 57 4ZZ -0.42403 0.39039 -1.04281 0.77956 0.93633 58 4XY 0.04470 -0.08147 0.02233 0.11039 0.00121 59 4XZ 0.01353 -0.02399 0.01690 0.03962 -0.00471 60 4YZ -0.00638 -0.02839 -0.02391 0.06212 -0.05241 61 5 C 1S -0.10924 -0.10173 -0.26800 0.21110 -0.25158 62 2S 0.65523 0.47947 1.46589 -1.14481 1.35277 63 2PX -0.04870 -0.05337 0.01454 -0.09647 0.02201 64 2PY -0.00695 0.06339 -0.02083 0.03427 0.06109 65 2PZ 0.00102 0.02263 0.00842 0.00719 -0.01440 66 3S 0.37533 0.49116 1.04325 -1.31490 1.70477 67 3PX 0.07367 0.07369 0.01544 0.23963 -0.01039 68 3PY 0.07785 -0.08848 0.09998 -0.06730 -0.11133 69 3PZ 0.06352 -0.06809 -0.02998 0.05082 0.00411 70 4XX -0.37995 -0.24191 -0.99019 0.92792 -0.91071 71 4YY -0.36679 -0.38550 -0.88879 0.76198 -1.08009 72 4ZZ -0.42404 -0.39048 -1.04278 0.77950 -0.93639 73 4XY -0.04470 -0.08147 -0.02232 -0.11039 0.00121 74 4XZ -0.01353 -0.02399 -0.01690 -0.03961 -0.00470 75 4YZ -0.00638 0.02838 -0.02391 0.06213 0.05241 76 6 C 1S -0.16090 -0.29555 -0.13842 -0.26720 -0.05308 77 2S 1.13917 1.82636 0.78090 1.55319 0.20453 78 2PX -0.08434 -0.01639 0.17217 0.03286 0.17192 79 2PY -0.06925 0.04816 0.06423 0.14179 0.07192 80 2PZ -0.00122 0.00951 -0.00281 0.01213 -0.01318 81 3S 0.21852 0.92602 0.64618 1.75727 0.49663 82 3PX -0.00098 -0.00709 -0.23901 0.07667 -0.29173 83 3PY 0.06477 -0.08805 -0.13446 -0.38670 -0.17290 84 3PZ -0.01154 -0.00376 -0.01989 -0.05657 0.02449 85 4XX -0.56052 -1.14348 -0.54845 -1.27939 -0.26080 86 4YY -0.63423 -1.14072 -0.56480 -1.03618 -0.20623 87 4ZZ -0.62114 -1.14577 -0.50506 -1.00088 -0.17267 88 4XY 0.02981 -0.02961 -0.16090 -0.00758 -0.14298 89 4XZ -0.00874 0.00427 -0.01756 0.02202 -0.01270 90 4YZ 0.00425 -0.00611 0.02703 -0.01574 -0.00510 91 7 H 1S 0.12414 0.05411 -0.07381 -0.03067 -0.07095 92 2S -0.23412 -0.08891 0.08404 0.04323 0.13598 93 8 H 1S 0.12414 -0.05412 -0.07380 -0.03067 0.07095 94 2S -0.23412 0.08893 0.08404 0.04322 -0.13598 95 9 H 1S 0.08173 -0.12136 0.07266 0.07889 -0.02867 96 2S -0.14578 0.20297 -0.08891 -0.14043 0.00942 97 10 H 1S 0.06053 -0.02623 0.09166 -0.00660 -0.01736 98 2S -0.11495 0.19258 -0.31348 0.20057 0.29512 99 11 H 1S 0.02633 0.02696 0.07568 -0.03952 0.02452 100 2S -0.16208 -0.09957 -0.26459 0.15525 -0.27031 101 12 H 1S 0.08173 0.12137 0.07265 0.07889 0.02866 102 2S -0.14578 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34 2PY 0.73950 35 2PZ 0.56640 36 3S 0.52844 37 3PX 0.17775 38 3PY 0.23345 39 3PZ 0.41767 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70646 49 2PY 0.69336 50 2PZ 0.70842 51 3S 0.59896 52 3PX 0.30010 53 3PY 0.25674 54 3PZ 0.33748 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00713 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70646 64 2PY 0.69336 65 2PZ 0.70842 66 3S 0.59896 67 3PX 0.30010 68 3PY 0.25674 69 3PZ 0.33748 70 4XX 0.00061 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00980 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74659 79 2PY 0.73950 80 2PZ 0.56640 81 3S 0.52844 82 3PX 0.17775 83 3PY 0.23345 84 3PZ 0.41767 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53372 94 2S 0.34368 95 9 H 1S 0.53325 96 2S 0.34186 97 10 H 1S 0.52383 98 2S 0.32857 99 11 H 1S 0.52698 100 2S 0.33315 101 12 H 1S 0.53325 102 2S 0.34186 103 13 H 1S 0.52698 104 2S 0.33315 105 14 H 1S 0.52383 106 2S 0.32857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825975 0.429173 -0.031665 -0.028924 -0.030642 0.670244 2 C 0.429173 4.825977 0.670243 -0.030642 -0.028925 -0.031664 3 C -0.031665 0.670243 4.922820 0.372523 -0.028674 -0.037669 4 C -0.028924 -0.030642 0.372523 5.040180 0.362514 -0.028675 5 C -0.030642 -0.028925 -0.028674 0.362514 5.040181 0.372522 6 C 0.670244 -0.031664 -0.037669 -0.028675 0.372522 4.922819 7 H 0.361992 -0.049162 0.006189 -0.000089 0.006349 -0.049847 8 H -0.049162 0.361992 -0.049847 0.006349 -0.000089 0.006189 9 H 0.005227 -0.035668 0.361651 -0.055434 0.004288 0.000227 10 H 0.003189 -0.006253 -0.041576 0.360146 -0.035410 0.001170 11 H 0.002299 0.000788 0.003500 -0.032531 0.365529 -0.030324 12 H -0.035668 0.005227 0.000227 0.004288 -0.055434 0.361651 13 H 0.000788 0.002299 -0.030324 0.365528 -0.032531 0.003500 14 H -0.006252 0.003189 0.001170 -0.035409 0.360145 -0.041575 7 8 9 10 11 12 1 C 0.361992 -0.049162 0.005227 0.003189 0.002299 -0.035668 2 C -0.049162 0.361992 -0.035668 -0.006253 0.000788 0.005227 3 C 0.006189 -0.049847 0.361651 -0.041576 0.003500 0.000227 4 C -0.000089 0.006349 -0.055434 0.360146 -0.032531 0.004288 5 C 0.006349 -0.000089 0.004288 -0.035410 0.365529 -0.055434 6 C -0.049847 0.006189 0.000227 0.001170 -0.030324 0.361651 7 H 0.615759 -0.005758 -0.000167 0.000013 -0.000145 -0.007567 8 H -0.005758 0.615759 -0.007567 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007567 0.604646 0.002232 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002232 0.609693 -0.009103 -0.000053 11 H -0.000145 0.000009 -0.000150 -0.009103 0.600970 -0.004140 12 H -0.007567 -0.000167 0.000012 -0.000053 -0.004140 0.604647 13 H 0.000009 -0.000145 -0.004140 -0.037869 0.001298 -0.000150 14 H -0.000180 0.000013 -0.000053 0.006398 -0.037869 0.002232 13 14 1 C 0.000788 -0.006252 2 C 0.002299 0.003189 3 C -0.030324 0.001170 4 C 0.365528 -0.035409 5 C -0.032531 0.360145 6 C 0.003500 -0.041575 7 H 0.000009 -0.000180 8 H -0.000145 0.000013 9 H -0.004140 -0.000053 10 H -0.037869 0.006398 11 H 0.001298 -0.037869 12 H -0.000150 0.002232 13 H 0.600970 -0.009103 14 H -0.009103 0.609692 Mulliken charges: 1 1 C -0.116575 2 C -0.116576 3 C -0.118569 4 C -0.299825 5 C -0.299824 6 C -0.118569 7 H 0.122603 8 H 0.122603 9 H 0.124895 10 H 0.147602 11 H 0.139868 12 H 0.124895 13 H 0.139868 14 H 0.147602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006028 2 C 0.006028 3 C 0.006326 4 C -0.012354 5 C -0.012354 6 C 0.006326 Electronic spatial extent (au): = 510.8959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7568 ZZ= -38.5359 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0651 ZZ= -2.7140 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6527 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6959 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.9724 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9584 YYYY= -298.6339 ZZZZ= -58.1534 XXXY= -0.0001 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 3.7694 ZZZX= 0.0000 ZZZY= -1.5735 XXYY= -104.0345 XXZZ= -65.0894 YYZZ= -66.6057 XXYZ= 2.9582 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183746062693D+02 E-N=-9.765339104137D+02 KE= 2.310712590827D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186316 15.882195 2 O -10.186116 15.887970 3 O -10.180664 15.878400 4 O -10.180661 15.878963 5 O -10.178186 15.878754 6 O -10.177865 15.886297 7 O -0.830328 1.424500 8 O -0.735721 1.479392 9 O -0.735374 1.570455 10 O -0.612211 1.435770 11 O -0.584461 1.399980 12 O -0.500035 0.935356 13 O -0.478324 1.209562 14 O -0.440858 1.000958 15 O -0.418723 1.378067 16 O -0.408695 1.207521 17 O -0.383871 1.203006 18 O -0.363573 1.065279 19 O -0.329080 1.375289 20 O -0.311838 1.341025 21 O -0.300705 1.026239 22 O -0.203251 1.190653 23 V -0.017217 1.267648 24 V 0.088376 1.113497 25 V 0.097559 1.113872 26 V 0.134116 0.915267 27 V 0.137005 1.050522 28 V 0.149964 1.000499 29 V 0.168560 1.266035 30 V 0.174846 1.226534 31 V 0.194430 1.177215 32 V 0.216017 1.086241 33 V 0.236945 1.438285 34 V 0.262687 1.660757 35 V 0.266430 1.448082 36 V 0.347022 1.431911 37 V 0.425240 1.886641 38 V 0.487090 1.512806 39 V 0.501636 1.713253 40 V 0.528900 1.953599 41 V 0.547214 1.769010 42 V 0.584235 2.162196 43 V 0.588212 1.974589 44 V 0.608546 2.151762 45 V 0.610813 2.059657 46 V 0.637010 2.108641 47 V 0.648284 2.478127 48 V 0.656116 2.009231 49 V 0.660843 2.312432 50 V 0.716894 2.239077 51 V 0.732897 2.198532 52 V 0.767233 2.558090 53 V 0.832928 2.604762 54 V 0.852458 2.738873 55 V 0.856923 2.494128 56 V 0.867475 2.719523 57 V 0.876751 2.633533 58 V 0.907077 2.702614 59 V 0.910156 2.464729 60 V 0.938455 2.609122 61 V 0.944775 2.675877 62 V 0.968012 2.497557 63 V 1.046873 2.081375 64 V 1.061020 2.261069 65 V 1.076347 2.200233 66 V 1.168278 2.278635 67 V 1.235486 2.286501 68 V 1.347796 2.475574 69 V 1.365524 2.406454 70 V 1.411442 2.460089 71 V 1.495042 2.629079 72 V 1.515412 2.709069 73 V 1.583219 2.714450 74 V 1.620737 2.786965 75 V 1.724149 3.066722 76 V 1.752745 2.803014 77 V 1.851453 3.071442 78 V 1.872404 3.152883 79 V 1.875319 3.142531 80 V 1.932596 3.326737 81 V 1.962234 3.505136 82 V 2.009109 3.468277 83 V 2.042868 3.295323 84 V 2.063978 3.407150 85 V 2.166095 3.491650 86 V 2.196663 3.570135 87 V 2.218116 3.541128 88 V 2.239634 3.489026 89 V 2.338439 3.661965 90 V 2.361757 3.714630 91 V 2.394857 3.749306 92 V 2.512828 3.905901 93 V 2.540004 4.147564 94 V 2.567608 3.887460 95 V 2.618652 4.105450 96 V 2.678651 4.283512 97 V 2.691504 4.612008 98 V 2.749274 4.433985 99 V 2.960333 4.843824 100 V 3.200473 4.950081 101 V 4.094920 10.158863 102 V 4.165712 10.207408 103 V 4.171298 10.224781 104 V 4.363692 10.191231 105 V 4.390803 10.253028 106 V 4.620332 10.358548 Total kinetic energy from orbitals= 2.310712590827D+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 -0.001088980 -0.000071276 -0.001532602 2 6 -0.001088458 0.000070791 0.001533533 3 6 0.001484088 -0.004600671 0.003888386 4 6 -0.008386256 -0.000053453 -0.004644602 5 6 -0.008385597 0.000053438 0.004643374 6 6 0.001482792 0.004600573 -0.003889778 7 1 -0.001292496 0.003302588 0.000437703 8 1 -0.001292863 -0.003302492 -0.000437744 9 1 0.004401064 -0.001351270 -0.000328672 10 1 0.000441241 0.000074622 0.005053278 11 1 0.004441632 -0.002293907 0.004574228 12 1 0.004401084 0.001351674 0.000328922 13 1 0.004441489 0.002294195 -0.004573722 14 1 0.000441259 -0.000074810 -0.005052305 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386256 RMS 0.003378087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006611227 RMS 0.002401552 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27765 0.31022 0.31651 Eigenvalues --- 0.32383 0.32384 0.32890 0.32890 0.35140 Eigenvalues --- 0.35140 0.35177 0.35177 0.35487 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16876421D-03 EMin= 5.33645806D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02481078 RMS(Int)= 0.00052460 Iteration 2 RMS(Cart)= 0.00054481 RMS(Int)= 0.00025741 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76789 0.00396 0.00000 0.01207 0.01215 2.78004 R2 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R3 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R4 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R5 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R6 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R7 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 R8 2.91138 0.00332 0.00000 0.01024 0.01005 2.92144 R9 2.10148 -0.00500 0.00000 -0.01532 -0.01532 2.08616 R10 2.09245 -0.00661 0.00000 -0.01997 -0.01997 2.07248 R11 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R12 2.09245 -0.00661 0.00000 -0.01997 -0.01997 2.07248 R13 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R14 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 A1 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A2 2.04188 0.00276 0.00000 0.01953 0.01939 2.06126 A3 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A4 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A5 2.04188 0.00276 0.00000 0.01953 0.01939 2.06126 A6 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A7 2.12767 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A8 2.13623 -0.00351 0.00000 -0.02110 -0.02125 2.11498 A9 2.01884 0.00546 0.00000 0.03437 0.03414 2.05298 A10 1.97861 0.00002 0.00000 -0.00629 -0.00682 1.97179 A11 1.88453 0.00056 0.00000 0.00738 0.00773 1.89225 A12 1.92580 -0.00071 0.00000 -0.00310 -0.00310 1.92270 A13 1.91220 0.00015 0.00000 0.00595 0.00594 1.91814 A14 1.90963 0.00067 0.00000 0.00590 0.00620 1.91583 A15 1.84839 -0.00073 0.00000 -0.01006 -0.01013 1.83825 A16 1.97860 0.00002 0.00000 -0.00629 -0.00682 1.97179 A17 1.90962 0.00067 0.00000 0.00590 0.00620 1.91583 A18 1.91221 0.00015 0.00000 0.00595 0.00593 1.91814 A19 1.92579 -0.00071 0.00000 -0.00310 -0.00309 1.92270 A20 1.88453 0.00056 0.00000 0.00738 0.00773 1.89226 A21 1.84839 -0.00073 0.00000 -0.01006 -0.01013 1.83825 A22 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A23 2.13623 -0.00351 0.00000 -0.02110 -0.02125 2.11498 A24 2.01884 0.00546 0.00000 0.03438 0.03414 2.05298 D1 0.18601 0.00064 0.00000 0.02404 0.02431 0.21031 D2 -2.95314 -0.00002 0.00000 -0.00550 -0.00553 -2.95867 D3 -2.95316 -0.00002 0.00000 -0.00549 -0.00552 -2.95868 D4 0.19088 -0.00069 0.00000 -0.03504 -0.03536 0.15552 D5 0.02728 -0.00014 0.00000 -0.00087 -0.00099 0.02630 D6 3.13560 -0.00080 0.00000 -0.04157 -0.04081 3.09479 D7 -3.11687 0.00058 0.00000 0.03037 0.02976 -3.08711 D8 -0.00856 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 D9 0.02731 -0.00014 0.00000 -0.00089 -0.00101 0.02630 D10 3.13561 -0.00080 0.00000 -0.04156 -0.04081 3.09480 D11 -3.11686 0.00058 0.00000 0.03036 0.02975 -3.08711 D12 -0.00857 -0.00008 0.00000 -0.01031 -0.01004 -0.01861 D13 -0.40873 -0.00058 0.00000 -0.03982 -0.03976 -0.44849 D14 1.71315 0.00001 0.00000 -0.03113 -0.03121 1.68194 D15 -2.55748 -0.00093 0.00000 -0.04063 -0.04061 -2.59809 D16 2.76406 0.00019 0.00000 -0.00078 -0.00037 2.76369 D17 -1.39725 0.00078 0.00000 0.00790 0.00818 -1.38907 D18 0.61531 -0.00016 0.00000 -0.00159 -0.00123 0.61408 D19 0.56986 0.00121 0.00000 0.06009 0.06037 0.63022 D20 2.72747 0.00081 0.00000 0.05603 0.05615 2.78363 D21 -1.53645 0.00039 0.00000 0.05062 0.05084 -1.48562 D22 -1.53645 0.00039 0.00000 0.05062 0.05084 -1.48561 D23 0.62117 -0.00002 0.00000 0.04656 0.04662 0.66779 D24 2.64043 -0.00044 0.00000 0.04115 0.04131 2.68173 D25 2.72749 0.00081 0.00000 0.05603 0.05615 2.78364 D26 -1.39808 0.00041 0.00000 0.05197 0.05194 -1.34614 D27 0.62117 -0.00002 0.00000 0.04656 0.04662 0.66780 D28 -0.40870 -0.00058 0.00000 -0.03984 -0.03978 -0.44848 D29 2.76407 0.00019 0.00000 -0.00078 -0.00037 2.76370 D30 -2.55744 -0.00093 0.00000 -0.04065 -0.04064 -2.59808 D31 0.61533 -0.00016 0.00000 -0.00160 -0.00123 0.61410 D32 1.71319 0.00001 0.00000 -0.03115 -0.03123 1.68196 D33 -1.39723 0.00078 0.00000 0.00790 0.00818 -1.38905 Item Value Threshold Converged? Maximum Force 0.006611 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089551 0.001800 NO RMS Displacement 0.024945 0.001200 NO Predicted change in Energy=-1.135215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260967 0.728949 -0.098652 2 6 0 1.260998 -0.728895 0.098650 3 6 0 0.116896 -1.427626 0.071354 4 6 0 -1.205879 -0.747719 -0.196095 5 6 0 -1.205913 0.747667 0.196089 6 6 0 0.116835 1.427630 -0.071353 7 1 0 2.217412 1.226631 -0.241206 8 1 0 2.217464 -1.226536 0.241210 9 1 0 0.115820 -2.511427 0.173711 10 1 0 -1.442444 -0.854816 -1.269066 11 1 0 -2.012910 1.269668 -0.332155 12 1 0 0.115713 2.511432 -0.173701 13 1 0 -2.012860 -1.269755 0.332138 14 1 0 -1.442494 0.854760 1.269057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471135 0.000000 3 C 2.447164 1.340872 0.000000 4 C 2.876694 2.484494 1.511137 0.000000 5 C 2.484495 2.876696 2.548976 1.545958 0.000000 6 C 1.340872 2.447164 2.858820 2.548975 1.511137 7 H 1.087565 2.203251 3.399256 3.952090 3.484219 8 H 2.203251 1.087565 2.116997 3.484219 3.952091 9 H 3.447546 2.120020 1.088625 2.234795 3.516984 10 H 3.344639 3.032343 2.134568 1.103948 2.184166 11 H 3.326435 3.859834 3.460388 2.177076 1.096709 12 H 2.120020 3.447546 3.946673 3.516983 2.234795 13 H 3.859837 3.326438 2.151463 1.096709 2.177077 14 H 3.032351 3.344650 3.012552 2.184169 1.103948 6 7 8 9 10 6 C 0.000000 7 H 2.116997 0.000000 8 H 3.399255 2.500151 0.000000 9 H 3.946673 4.308355 2.464226 0.000000 10 H 3.012545 4.333990 3.976687 2.693353 0.000000 11 H 2.151460 4.231518 4.945285 4.368532 2.390955 12 H 1.088625 2.464226 4.308354 5.034860 3.867727 13 H 3.460389 4.945288 4.231522 2.469439 1.749686 14 H 2.134569 3.976694 4.334000 3.867730 3.060183 11 12 13 14 11 H 0.000000 12 H 2.469438 0.000000 13 H 2.624872 4.368532 0.000000 14 H 1.749686 2.693348 2.390962 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 -1.265077 0.729777 0.092338 2 6 0 -1.265110 -0.729721 -0.092335 3 6 0 -0.121008 -1.428190 -0.058993 4 6 0 1.201768 -0.745994 0.202558 5 6 0 1.201802 0.745940 -0.202557 6 6 0 -0.120944 1.428194 0.058990 7 1 0 -2.221521 1.228676 0.230580 8 1 0 -2.221577 -1.228576 -0.230580 9 1 0 -0.119934 -2.512837 -0.151962 10 1 0 1.438335 -0.843799 1.276416 11 1 0 2.008801 1.272494 0.321146 12 1 0 -0.119821 2.512842 0.151951 13 1 0 2.008748 -1.272585 -0.321137 14 1 0 1.438382 0.843739 -1.276413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297830 5.0254538 2.6431356 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 218.1140852123 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000000 0.000004 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=17066706. 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) = -233.418609130 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 0.001301465 -0.002744491 0.001188892 2 6 0.001301371 0.002744542 -0.001188640 3 6 -0.001760166 -0.000968134 0.000031195 4 6 -0.000711151 0.000849543 -0.000507726 5 6 -0.000711009 -0.000849475 0.000507209 6 6 -0.001760318 0.000968197 -0.000030942 7 1 -0.000188967 0.000493849 -0.000201985 8 1 -0.000188969 -0.000493882 0.000201883 9 1 0.000938859 0.000383901 0.000531503 10 1 0.000787007 0.000559086 0.000214620 11 1 -0.000367159 -0.000381285 -0.000023746 12 1 0.000938942 -0.000383897 -0.000531669 13 1 -0.000367065 0.000381218 0.000023902 14 1 0.000787159 -0.000559172 -0.000214498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744542 RMS 0.000952479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058749 RMS 0.000496471 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= 2.19D-01 DXNew= 5.0454D-01 6.5796D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09752 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28132 0.30901 0.31013 Eigenvalues --- 0.32240 0.32383 0.32890 0.33077 0.35138 Eigenvalues --- 0.35140 0.35177 0.35194 0.37441 0.53757 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37101079D-04 EMin= 5.05141395D-03 Quartic linear search produced a step of 0.10525. Iteration 1 RMS(Cart)= 0.02038232 RMS(Int)= 0.00023766 Iteration 2 RMS(Cart)= 0.00026523 RMS(Int)= 0.00007450 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92144 -0.00141 0.00106 -0.00657 -0.00560 2.91584 R9 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R10 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 R11 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R12 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A2 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A3 2.11137 -0.00052 -0.00262 -0.00274 -0.00536 2.10601 A4 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A5 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A6 2.11137 -0.00052 -0.00262 -0.00274 -0.00536 2.10601 A7 2.11302 0.00010 -0.00154 -0.00219 -0.00389 2.10913 A8 2.11498 -0.00108 -0.00224 -0.00562 -0.00781 2.10717 A9 2.05298 0.00099 0.00359 0.00778 0.01141 2.06438 A10 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A11 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89157 A12 1.92270 0.00034 -0.00033 0.00656 0.00631 1.92901 A13 1.91814 -0.00011 0.00062 -0.00210 -0.00145 1.91669 A14 1.91583 -0.00041 0.00065 -0.00196 -0.00118 1.91465 A15 1.83825 0.00028 -0.00107 0.00588 0.00477 1.84302 A16 1.97179 -0.00007 -0.00072 -0.00596 -0.00698 1.96481 A17 1.91583 -0.00041 0.00065 -0.00196 -0.00118 1.91465 A18 1.91814 -0.00011 0.00062 -0.00211 -0.00145 1.91669 A19 1.92270 0.00034 -0.00033 0.00656 0.00631 1.92901 A20 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A21 1.83825 0.00028 -0.00107 0.00588 0.00477 1.84302 A22 2.11302 0.00009 -0.00154 -0.00219 -0.00389 2.10913 A23 2.11498 -0.00108 -0.00224 -0.00562 -0.00781 2.10717 A24 2.05298 0.00099 0.00359 0.00778 0.01141 2.06438 D1 0.21031 -0.00020 0.00256 -0.00018 0.00238 0.21269 D2 -2.95867 -0.00001 -0.00058 0.00896 0.00838 -2.95030 D3 -2.95868 -0.00001 -0.00058 0.00896 0.00838 -2.95030 D4 0.15552 0.00017 -0.00372 0.01810 0.01438 0.16990 D5 0.02630 0.00010 -0.00010 0.00962 0.00949 0.03579 D6 3.09479 0.00021 -0.00429 0.00947 0.00528 3.10007 D7 -3.08711 -0.00011 0.00313 0.00010 0.00317 -3.08394 D8 -0.01861 0.00000 -0.00106 -0.00005 -0.00104 -0.01966 D9 0.02630 0.00010 -0.00011 0.00962 0.00949 0.03579 D10 3.09480 0.00021 -0.00429 0.00946 0.00527 3.10007 D11 -3.08711 -0.00011 0.00313 0.00011 0.00317 -3.08393 D12 -0.01861 0.00000 -0.00106 -0.00005 -0.00104 -0.01965 D13 -0.44849 -0.00024 -0.00418 -0.02735 -0.03151 -0.48000 D14 1.68194 -0.00042 -0.00328 -0.03507 -0.03838 1.64356 D15 -2.59809 0.00010 -0.00427 -0.02543 -0.02967 -2.62776 D16 2.76369 -0.00026 -0.00004 -0.02667 -0.02664 2.73705 D17 -1.38907 -0.00044 0.00086 -0.03439 -0.03350 -1.42257 D18 0.61408 0.00008 -0.00013 -0.02474 -0.02479 0.58929 D19 0.63022 0.00007 0.00635 0.03371 0.04007 0.67030 D20 2.78363 0.00015 0.00591 0.03653 0.04243 2.82606 D21 -1.48562 0.00019 0.00535 0.04130 0.04668 -1.43893 D22 -1.48561 0.00019 0.00535 0.04130 0.04668 -1.43893 D23 0.66779 0.00027 0.00491 0.04412 0.04904 0.71683 D24 2.68173 0.00031 0.00435 0.04889 0.05329 2.73502 D25 2.78364 0.00015 0.00591 0.03653 0.04243 2.82606 D26 -1.34614 0.00022 0.00547 0.03935 0.04479 -1.30135 D27 0.66780 0.00027 0.00491 0.04412 0.04904 0.71683 D28 -0.44848 -0.00024 -0.00419 -0.02735 -0.03152 -0.48000 D29 2.76370 -0.00026 -0.00004 -0.02667 -0.02664 2.73706 D30 -2.59808 0.00010 -0.00428 -0.02543 -0.02967 -2.62775 D31 0.61410 0.00008 -0.00013 -0.02475 -0.02480 0.58930 D32 1.68196 -0.00042 -0.00329 -0.03508 -0.03839 1.64356 D33 -1.38905 -0.00044 0.00086 -0.03440 -0.03351 -1.42257 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066956 0.001800 NO RMS Displacement 0.020427 0.001200 NO Predicted change in Energy=-1.316965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257921 0.727052 -0.104098 2 6 0 1.257951 -0.726998 0.104101 3 6 0 0.112465 -1.425791 0.080624 4 6 0 -1.206505 -0.743365 -0.206539 5 6 0 -1.206538 0.743314 0.206531 6 6 0 0.112405 1.425796 -0.080625 7 1 0 2.210728 1.228738 -0.257892 8 1 0 2.210780 -1.228643 0.257899 9 1 0 0.118628 -2.507792 0.196766 10 1 0 -1.415884 -0.831562 -1.285301 11 1 0 -2.027497 1.266572 -0.296723 12 1 0 0.118522 2.507798 -0.196763 13 1 0 -2.027444 -1.266658 0.296709 14 1 0 -1.415928 0.831504 1.285292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468879 0.000000 3 C 2.445593 1.342014 0.000000 4 C 2.871587 2.484010 1.512564 0.000000 5 C 2.484011 2.871588 2.541779 1.542997 0.000000 6 C 1.342014 2.445593 2.856143 2.541778 1.512564 7 H 1.087743 2.205385 3.400563 3.945796 3.482676 8 H 2.205385 1.087743 2.114999 3.482676 3.945797 9 H 3.442778 2.116099 1.088234 2.243175 3.510819 10 H 3.312665 3.015090 2.134177 1.102428 2.179363 11 H 3.334989 3.863826 3.459862 2.173018 1.095918 12 H 2.116099 3.442778 3.943362 3.510819 2.243175 13 H 3.863826 3.334990 2.156671 1.095918 2.173018 14 H 3.015092 3.312668 2.980368 2.179364 1.102428 6 7 8 9 10 6 C 0.000000 7 H 2.114999 0.000000 8 H 3.400563 2.510928 0.000000 9 H 3.943362 4.306420 2.452970 0.000000 10 H 2.980365 4.295663 3.961292 2.713116 0.000000 11 H 2.156671 4.238572 4.949413 4.369806 2.398650 12 H 1.088234 2.452970 4.306420 5.031005 3.832837 13 H 3.459862 4.949413 4.238573 2.481134 1.751021 14 H 2.134177 3.961294 4.295667 3.832838 3.061656 11 12 13 14 11 H 0.000000 12 H 2.481135 0.000000 13 H 2.601810 4.369806 0.000000 14 H 1.751021 2.713114 2.398652 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 -1.263881 0.728309 0.094790 2 6 0 -1.263895 -0.728285 -0.094789 3 6 0 -0.118401 -1.426708 -0.062378 4 6 0 1.200561 -0.740648 0.216028 5 6 0 1.200576 0.740625 -0.216027 6 6 0 -0.118373 1.426710 0.062377 7 1 0 -2.216694 1.231911 0.242156 8 1 0 -2.216719 -1.231867 -0.242155 9 1 0 -0.124551 -2.510106 -0.164668 10 1 0 1.409944 -0.815034 1.295830 11 1 0 2.021530 1.270287 0.280489 12 1 0 -0.124503 2.510109 0.164663 13 1 0 2.021506 -1.270327 -0.280486 14 1 0 1.409963 0.815009 -1.295829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415731 5.0269699 2.6531082 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 218.2659914191 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001353 0.000000 -0.000006 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=17066706. 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) = -233.418799097 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 0.000602037 -0.001280697 0.000246886 2 6 0.000601969 0.001280752 -0.000246942 3 6 -0.000970858 -0.000334482 -0.000304123 4 6 0.000489148 0.000201152 0.000565306 5 6 0.000489174 -0.000201130 -0.000565264 6 6 -0.000970848 0.000334560 0.000304189 7 1 -0.000010681 -0.000047524 -0.000119034 8 1 -0.000010650 0.000047501 0.000119099 9 1 0.000000013 0.000165118 0.000298906 10 1 0.000337591 0.000338100 -0.000643315 11 1 -0.000447266 0.000177440 -0.000157371 12 1 0.000000039 -0.000165161 -0.000299010 13 1 -0.000447277 -0.000177451 0.000157400 14 1 0.000337609 -0.000338177 0.000643273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280752 RMS 0.000480155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032538 RMS 0.000246946 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3913D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21133 0.21999 0.28048 0.31001 0.31663 Eigenvalues --- 0.32383 0.32871 0.32890 0.34533 0.35140 Eigenvalues --- 0.35146 0.35177 0.35213 0.37838 0.53721 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54137178D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85716 -0.85716 Iteration 1 RMS(Cart)= 0.03193223 RMS(Int)= 0.00056048 Iteration 2 RMS(Cart)= 0.00063318 RMS(Int)= 0.00017998 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R2 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R8 2.91584 -0.00049 -0.00480 -0.00040 -0.00536 2.91048 R9 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R10 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R11 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R12 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R13 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 A1 2.10941 -0.00005 -0.00069 -0.00101 -0.00189 2.10752 A2 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A3 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A4 2.10941 -0.00005 -0.00069 -0.00101 -0.00189 2.10752 A5 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A6 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A7 2.10913 -0.00003 -0.00333 -0.00350 -0.00724 2.10189 A8 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A9 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A10 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95408 A11 1.89157 0.00003 -0.00059 -0.00023 -0.00068 1.89089 A12 1.92901 0.00000 0.00541 0.00086 0.00649 1.93550 A13 1.91669 -0.00017 -0.00124 -0.00166 -0.00282 1.91387 A14 1.91465 -0.00007 -0.00101 0.00308 0.00237 1.91702 A15 1.84302 0.00017 0.00409 0.00228 0.00626 1.84928 A16 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95408 A17 1.91465 -0.00007 -0.00101 0.00308 0.00237 1.91702 A18 1.91669 -0.00017 -0.00124 -0.00166 -0.00282 1.91387 A19 1.92901 0.00000 0.00541 0.00086 0.00650 1.93550 A20 1.89157 0.00003 -0.00059 -0.00023 -0.00068 1.89089 A21 1.84302 0.00017 0.00409 0.00228 0.00626 1.84928 A22 2.10913 -0.00003 -0.00333 -0.00350 -0.00724 2.10189 A23 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A24 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 D1 0.21269 0.00007 0.00204 0.02007 0.02203 0.23472 D2 -2.95030 0.00008 0.00718 0.01343 0.02058 -2.92972 D3 -2.95030 0.00008 0.00718 0.01342 0.02058 -2.92972 D4 0.16990 0.00009 0.01232 0.00678 0.01913 0.18903 D5 0.03579 -0.00006 0.00814 -0.00723 0.00089 0.03668 D6 3.10007 0.00002 0.00452 -0.00396 0.00064 3.10070 D7 -3.08394 -0.00007 0.00272 -0.00041 0.00227 -3.08167 D8 -0.01966 0.00002 -0.00090 0.00287 0.00201 -0.01764 D9 0.03579 -0.00006 0.00813 -0.00723 0.00088 0.03667 D10 3.10007 0.00002 0.00452 -0.00396 0.00063 3.10070 D11 -3.08393 -0.00007 0.00272 -0.00041 0.00227 -3.08167 D12 -0.01965 0.00002 -0.00089 0.00286 0.00201 -0.01764 D13 -0.48000 -0.00007 -0.02701 -0.01543 -0.04234 -0.52234 D14 1.64356 -0.00023 -0.03290 -0.02026 -0.05318 1.59038 D15 -2.62776 0.00000 -0.02543 -0.01719 -0.04248 -2.67024 D16 2.73705 -0.00014 -0.02283 -0.01878 -0.04154 2.69551 D17 -1.42257 -0.00031 -0.02872 -0.02362 -0.05239 -1.47496 D18 0.58929 -0.00008 -0.02125 -0.02055 -0.04169 0.54761 D19 0.67030 0.00012 0.03435 0.02669 0.06100 0.73129 D20 2.82606 0.00010 0.03637 0.02725 0.06356 2.88962 D21 -1.43893 0.00017 0.04001 0.03081 0.07086 -1.36807 D22 -1.43893 0.00017 0.04001 0.03082 0.07086 -1.36808 D23 0.71683 0.00014 0.04203 0.03137 0.07342 0.79025 D24 2.73502 0.00021 0.04568 0.03494 0.08072 2.81574 D25 2.82606 0.00010 0.03637 0.02725 0.06356 2.88962 D26 -1.30135 0.00007 0.03839 0.02780 0.06612 -1.23524 D27 0.71683 0.00014 0.04203 0.03137 0.07342 0.79025 D28 -0.48000 -0.00007 -0.02702 -0.01543 -0.04234 -0.52234 D29 2.73706 -0.00014 -0.02284 -0.01878 -0.04155 2.69551 D30 -2.62775 0.00000 -0.02544 -0.01720 -0.04249 -2.67025 D31 0.58930 -0.00008 -0.02126 -0.02055 -0.04170 0.54760 D32 1.64356 -0.00023 -0.03291 -0.02027 -0.05319 1.59037 D33 -1.42257 -0.00031 -0.02873 -0.02362 -0.05240 -1.47496 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105522 0.001800 NO RMS Displacement 0.032055 0.001200 NO Predicted change in Energy=-9.225988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252164 0.723950 -0.117132 2 6 0 1.252194 -0.723895 0.117138 3 6 0 0.105487 -1.423710 0.093406 4 6 0 -1.204544 -0.737131 -0.222934 5 6 0 -1.204577 0.737080 0.222925 6 6 0 0.105426 1.423715 -0.093409 7 1 0 2.201729 1.225866 -0.289527 8 1 0 2.201779 -1.225771 0.289539 9 1 0 0.113111 -2.503006 0.229892 10 1 0 -1.372979 -0.795547 -1.311112 11 1 0 -2.045114 1.265908 -0.240884 12 1 0 0.113006 2.503011 -0.229896 13 1 0 -2.045060 -1.265994 0.240873 14 1 0 -1.373017 0.795488 1.311103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466676 0.000000 3 C 2.443693 1.343593 0.000000 4 C 2.860309 2.480199 1.512496 0.000000 5 C 2.480199 2.860308 2.530228 1.540159 0.000000 6 C 1.343593 2.443693 2.853547 2.530228 1.512496 7 H 1.087802 2.206482 3.400165 3.931983 3.479143 8 H 2.206482 1.087802 2.114732 3.479143 3.931982 9 H 3.439638 2.115528 1.087918 2.249351 3.497786 10 H 3.259729 2.989410 2.133805 1.102685 2.174989 11 H 3.343812 3.867782 3.459895 2.172336 1.096029 12 H 2.115528 3.439638 3.940015 3.497786 2.249352 13 H 3.867782 3.343811 2.161359 1.096029 2.172336 14 H 2.989407 3.259726 2.931484 2.174988 1.102685 6 7 8 9 10 6 C 0.000000 7 H 2.114732 0.000000 8 H 3.400165 2.519095 0.000000 9 H 3.940015 4.305416 2.448963 0.000000 10 H 2.931485 4.231818 3.940314 2.738352 0.000000 11 H 2.161360 4.247310 4.952364 4.368555 2.418005 12 H 1.087918 2.448963 4.305416 5.027088 3.775932 13 H 3.459895 4.952364 4.247309 2.487574 1.755469 14 H 2.133804 3.940311 4.231814 3.775931 3.067149 11 12 13 14 11 H 0.000000 12 H 2.487574 0.000000 13 H 2.577327 4.368555 0.000000 14 H 1.755469 2.738353 2.418004 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 -1.260585 0.726067 0.102958 2 6 0 -1.260576 -0.726082 -0.102958 3 6 0 -0.113849 -1.425267 -0.065551 4 6 0 1.196164 -0.732598 0.237300 5 6 0 1.196155 0.732613 -0.237300 6 6 0 -0.113866 1.425266 0.065552 7 1 0 -2.210162 1.231232 0.265509 8 1 0 -2.210147 -1.231259 -0.265509 9 1 0 -0.121444 -2.507026 -0.180906 10 1 0 1.364604 -0.769721 1.326412 11 1 0 2.036679 1.270431 0.216077 12 1 0 -0.121475 2.507024 0.180909 13 1 0 2.036693 -1.270406 -0.216080 14 1 0 1.364591 0.769736 -1.326413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529831 5.0397224 2.6714144 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 218.5271413872 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002190 0.000000 -0.000008 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418898408 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203325 0.000502678 0.000098641 2 6 -0.000203340 -0.000502682 -0.000098756 3 6 0.000401913 0.000268374 -0.000303664 4 6 0.000401858 -0.000132816 0.000856762 5 6 0.000401784 0.000132773 -0.000856603 6 6 0.000402017 -0.000268311 0.000303792 7 1 0.000148345 -0.000380149 -0.000094550 8 1 0.000148358 0.000380141 0.000094558 9 1 -0.000467705 0.000027840 0.000110029 10 1 -0.000128721 0.000195288 -0.000522612 11 1 -0.000152370 0.000227326 -0.000064168 12 1 -0.000467733 -0.000027870 -0.000110039 13 1 -0.000152362 -0.000227313 0.000064101 14 1 -0.000128719 -0.000195277 0.000522508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856762 RMS 0.000334983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524383 RMS 0.000191460 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= -9.93D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0670D-01 8.0152D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21003 0.21999 0.27900 0.30978 0.31597 Eigenvalues --- 0.32383 0.32890 0.32924 0.35089 0.35140 Eigenvalues --- 0.35177 0.35183 0.35459 0.37386 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69388316D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19895 -0.49507 0.29612 Iteration 1 RMS(Cart)= 0.00255960 RMS(Int)= 0.00004284 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00043 -0.00011 0.00028 2.77189 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91048 -0.00015 0.00059 -0.00131 -0.00067 2.90981 R9 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R10 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R11 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R12 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R13 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A2 2.07234 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07234 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A6 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A7 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A8 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A9 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A10 1.95408 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93550 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A13 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A14 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.84928 0.00002 -0.00017 0.00015 0.00001 1.84930 A16 1.95408 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A17 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A19 1.93550 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84928 0.00002 -0.00017 0.00015 0.00001 1.84930 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A24 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 D1 0.23472 0.00002 0.00368 -0.00210 0.00161 0.23633 D2 -2.92972 0.00006 0.00161 0.00334 0.00496 -2.92476 D3 -2.92972 0.00006 0.00161 0.00334 0.00496 -2.92476 D4 0.18903 0.00010 -0.00045 0.00877 0.00831 0.19734 D5 0.03668 -0.00003 -0.00263 0.00149 -0.00113 0.03555 D6 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D7 -3.08167 -0.00006 -0.00049 -0.00400 -0.00448 -3.08615 D8 -0.01764 -0.00002 0.00071 0.00063 0.00132 -0.01632 D9 0.03667 -0.00003 -0.00263 0.00150 -0.00113 0.03555 D10 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D11 -3.08167 -0.00006 -0.00049 -0.00400 -0.00448 -3.08615 D12 -0.01764 -0.00002 0.00071 0.00063 0.00132 -0.01632 D13 -0.52234 0.00006 0.00091 -0.00070 0.00019 -0.52214 D14 1.59038 -0.00008 0.00078 -0.00260 -0.00181 1.58857 D15 -2.67024 -0.00004 0.00033 -0.00153 -0.00123 -2.67147 D16 2.69551 -0.00003 -0.00038 -0.00534 -0.00572 2.68979 D17 -1.47496 -0.00017 -0.00050 -0.00724 -0.00773 -1.48269 D18 0.54761 -0.00012 -0.00095 -0.00616 -0.00714 0.54046 D19 0.73129 -0.00003 0.00027 -0.00002 0.00027 0.73157 D20 2.88962 -0.00002 0.00008 0.00081 0.00091 2.89053 D21 -1.36807 -0.00005 0.00027 0.00007 0.00035 -1.36773 D22 -1.36808 -0.00005 0.00028 0.00007 0.00035 -1.36773 D23 0.79025 -0.00004 0.00009 0.00090 0.00098 0.79124 D24 2.81574 -0.00007 0.00028 0.00016 0.00042 2.81616 D25 2.88962 -0.00002 0.00008 0.00081 0.00091 2.89053 D26 -1.23524 0.00000 -0.00011 0.00164 0.00155 -1.23369 D27 0.79025 -0.00004 0.00009 0.00090 0.00099 0.79124 D28 -0.52234 0.00006 0.00091 -0.00070 0.00020 -0.52214 D29 2.69551 -0.00003 -0.00038 -0.00534 -0.00572 2.68979 D30 -2.67025 -0.00004 0.00033 -0.00153 -0.00122 -2.67147 D31 0.54760 -0.00012 -0.00095 -0.00616 -0.00714 0.54046 D32 1.59037 -0.00008 0.00079 -0.00260 -0.00181 1.58857 D33 -1.47496 -0.00017 -0.00050 -0.00724 -0.00772 -1.48269 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007257 0.001800 NO RMS Displacement 0.002562 0.001200 NO Predicted change in Energy=-7.177921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252508 0.724040 -0.117032 2 6 0 1.252539 -0.723986 0.117037 3 6 0 0.105850 -1.423575 0.092217 4 6 0 -1.203956 -0.736744 -0.223598 5 6 0 -1.203988 0.736693 0.223589 6 6 0 0.105789 1.423581 -0.092218 7 1 0 2.202830 1.223194 -0.293007 8 1 0 2.202880 -1.223100 0.293017 9 1 0 0.109858 -2.502378 0.232541 10 1 0 -1.372418 -0.791706 -1.312689 11 1 0 -2.044817 1.267012 -0.238582 12 1 0 0.109752 2.502383 -0.232544 13 1 0 -2.044764 -1.267098 0.238570 14 1 0 -1.372458 0.791648 1.312680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466822 0.000000 3 C 2.443535 1.343480 0.000000 4 C 2.859976 2.480032 1.512305 0.000000 5 C 2.480032 2.859976 2.529762 1.539803 0.000000 6 C 1.343480 2.443535 2.853123 2.529762 1.512305 7 H 1.087765 2.205153 3.398693 3.930949 3.479937 8 H 2.205153 1.087765 2.116140 3.479937 3.930949 9 H 3.440585 2.117012 1.087898 2.247584 3.495405 10 H 3.258423 2.989833 2.135016 1.103413 2.173597 11 H 3.343942 3.868215 3.460354 2.173087 1.096281 12 H 2.117012 3.440585 3.939370 3.495405 2.247584 13 H 3.868215 3.343941 2.161259 1.096281 2.173087 14 H 2.989832 3.258422 2.929528 2.173597 1.103413 6 7 8 9 10 6 C 0.000000 7 H 2.116140 0.000000 8 H 3.398693 2.515508 0.000000 9 H 3.939370 4.305418 2.453763 0.000000 10 H 2.929530 4.228708 3.942987 2.740671 0.000000 11 H 2.161260 4.248221 4.952392 4.367251 2.417467 12 H 1.087898 2.453763 4.305418 5.026325 3.770222 13 H 3.460354 4.952391 4.248221 2.483616 1.756260 14 H 2.135016 3.942987 4.228707 3.770221 3.065872 11 12 13 14 11 H 0.000000 12 H 2.483616 0.000000 13 H 2.578640 4.367251 0.000000 14 H 1.756260 2.740671 2.417466 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 -1.260632 0.726154 0.102895 2 6 0 -1.260628 -0.726160 -0.102896 3 6 0 -0.113923 -1.425106 -0.064443 4 6 0 1.195867 -0.732216 0.237916 5 6 0 1.195864 0.732221 -0.237916 6 6 0 -0.113929 1.425105 0.064443 7 1 0 -2.210964 1.228623 0.269108 8 1 0 -2.210959 -1.228632 -0.269107 9 1 0 -0.117906 -2.506439 -0.183707 10 1 0 1.364334 -0.765930 1.327870 11 1 0 2.036681 1.271470 0.213825 12 1 0 -0.117917 2.506439 0.183708 13 1 0 2.036686 -1.271461 -0.213826 14 1 0 1.364329 0.765935 -1.327871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546001 5.0394587 2.6722160 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 218.5392598775 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000000 0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910101 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000162215 0.000290870 -0.000133001 2 6 -0.000162202 -0.000290857 0.000132960 3 6 0.000188306 0.000105391 -0.000034655 4 6 0.000104884 0.000004101 0.000039894 5 6 0.000104871 -0.000004115 -0.000039798 6 6 0.000188349 -0.000105416 0.000034574 7 1 0.000051830 -0.000110937 -0.000009760 8 1 0.000051834 0.000110945 0.000009789 9 1 -0.000148800 0.000003000 -0.000011317 10 1 -0.000015784 -0.000015132 -0.000133284 11 1 -0.000018216 0.000077424 -0.000017165 12 1 -0.000148807 -0.000003006 0.000011346 13 1 -0.000018235 -0.000077416 0.000017143 14 1 -0.000015816 0.000015147 0.000133274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290870 RMS 0.000109372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151253 RMS 0.000064165 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.18D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3480D+00 7.2531D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12768 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28080 0.30977 0.31628 Eigenvalues --- 0.32383 0.32410 0.32890 0.33341 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.37295 0.53660 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.23902313D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13313 0.02172 -0.33339 0.17854 Iteration 1 RMS(Cart)= 0.00224964 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A7 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A8 2.10697 0.00015 0.00130 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A11 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A13 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A14 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A17 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A23 2.10697 0.00015 0.00130 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 D1 0.23633 0.00007 0.00320 0.00063 0.00384 0.24017 D2 -2.92476 0.00004 0.00235 0.00085 0.00320 -2.92156 D3 -2.92476 0.00004 0.00235 0.00085 0.00320 -2.92156 D4 0.19734 0.00001 0.00150 0.00107 0.00257 0.19990 D5 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D6 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10517 D7 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D8 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D9 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D10 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D11 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D12 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D13 -0.52214 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D14 1.58857 0.00001 -0.00162 -0.00039 -0.00201 1.58656 D15 -2.67147 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D16 2.68979 -0.00002 -0.00244 -0.00107 -0.00352 2.68627 D17 -1.48269 0.00000 -0.00316 -0.00046 -0.00361 -1.48630 D18 0.54046 -0.00003 -0.00298 -0.00043 -0.00342 0.53704 D19 0.73157 0.00005 0.00233 0.00138 0.00373 0.73529 D20 2.89053 0.00001 0.00239 0.00072 0.00312 2.89366 D21 -1.36773 0.00003 0.00268 0.00091 0.00359 -1.36413 D22 -1.36773 0.00003 0.00268 0.00091 0.00359 -1.36414 D23 0.79124 -0.00001 0.00274 0.00025 0.00299 0.79423 D24 2.81616 0.00001 0.00304 0.00043 0.00346 2.81962 D25 2.89053 0.00001 0.00239 0.00072 0.00312 2.89366 D26 -1.23369 -0.00003 0.00245 0.00006 0.00252 -1.23117 D27 0.79124 -0.00001 0.00274 0.00025 0.00299 0.79423 D28 -0.52214 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D29 2.68979 -0.00002 -0.00244 -0.00107 -0.00351 2.68627 D30 -2.67147 -0.00002 -0.00144 -0.00036 -0.00182 -2.67329 D31 0.54046 -0.00003 -0.00298 -0.00043 -0.00342 0.53704 D32 1.58857 0.00001 -0.00162 -0.00039 -0.00201 1.58656 D33 -1.48269 0.00000 -0.00316 -0.00046 -0.00361 -1.48630 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006513 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-1.713869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252158 0.723963 -0.118316 2 6 0 1.252188 -0.723909 0.118321 3 6 0 0.105655 -1.423474 0.092466 4 6 0 -1.203470 -0.736328 -0.224875 5 6 0 -1.203503 0.736277 0.224866 6 6 0 0.105595 1.423479 -0.092468 7 1 0 2.202846 1.221704 -0.296266 8 1 0 2.202896 -1.221609 0.296276 9 1 0 0.107853 -2.502069 0.234282 10 1 0 -1.370197 -0.789362 -1.314620 11 1 0 -2.044991 1.267624 -0.235136 12 1 0 0.107748 2.502074 -0.234284 13 1 0 -2.044938 -1.267710 0.235124 14 1 0 -1.370237 0.789304 1.314611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859006 2.479555 1.512178 0.000000 5 C 2.479555 2.859006 2.529021 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529021 1.512178 7 H 1.087759 2.204777 3.397983 3.929628 3.480004 8 H 2.204777 1.087759 2.116769 3.480004 3.929628 9 H 3.441081 2.117735 1.087880 2.246828 3.493798 10 H 3.255464 2.989065 2.135446 1.103701 2.173794 11 H 3.343711 3.868142 3.460435 2.173496 1.096373 12 H 2.117735 3.441081 3.939124 3.493798 2.246828 13 H 3.868142 3.343711 2.160940 1.096373 2.173496 14 H 2.989064 3.255463 2.927163 2.173793 1.103701 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514137 0.000000 9 H 3.939124 4.305457 2.456140 0.000000 10 H 2.927163 4.224697 3.943199 2.741732 0.000000 11 H 2.160940 4.248525 4.952093 4.366426 2.419054 12 H 1.087880 2.456140 4.305457 5.026032 3.766298 13 H 3.460435 4.952093 4.248525 2.481563 1.756644 14 H 2.135446 3.943199 4.224697 3.766297 3.066764 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 2.578578 4.366426 0.000000 14 H 1.756644 2.741732 2.419054 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 -1.260294 0.726136 0.103954 2 6 0 -1.260292 -0.726140 -0.103955 3 6 0 -0.113743 -1.425029 -0.064251 4 6 0 1.195367 -0.731701 0.239412 5 6 0 1.195365 0.731705 -0.239412 6 6 0 -0.113747 1.425029 0.064251 7 1 0 -2.210993 1.227282 0.272013 8 1 0 -2.210989 -1.227289 -0.272013 9 1 0 -0.115917 -2.506221 -0.184672 10 1 0 1.362098 -0.763135 1.329993 11 1 0 2.036843 1.272079 0.209972 12 1 0 -0.115924 2.506221 0.184673 13 1 0 2.036846 -1.272073 -0.209972 14 1 0 1.362096 0.763139 -1.329993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548304 5.0408601 2.6736290 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 218.5574907897 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030037 0.000092047 -0.000009922 2 6 -0.000030038 -0.000092049 0.000009924 3 6 0.000053495 -0.000003521 0.000023737 4 6 -0.000044730 0.000043784 -0.000053544 5 6 -0.000044735 -0.000043785 0.000053544 6 6 0.000053497 0.000003505 -0.000023745 7 1 0.000004122 -0.000007453 -0.000002049 8 1 0.000004123 0.000007455 0.000002044 9 1 -0.000000074 -0.000007495 -0.000005764 10 1 0.000010273 0.000001115 0.000033901 11 1 0.000006952 0.000006444 0.000005851 12 1 -0.000000076 0.000007501 0.000005776 13 1 0.000006956 -0.000006448 -0.000005855 14 1 0.000010272 -0.000001099 -0.000033899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092049 RMS 0.000031805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070724 RMS 0.000013995 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3480D+00 4.8118D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09584 0.12025 Eigenvalues --- 0.12286 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30975 0.31660 Eigenvalues --- 0.32383 0.32890 0.32982 0.33236 0.35139 Eigenvalues --- 0.35140 0.35177 0.35216 0.38147 0.53656 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66550927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25453 -0.28585 0.01593 0.05108 -0.03569 Iteration 1 RMS(Cart)= 0.00077233 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D2 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00006 0.00068 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00006 -0.00001 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D9 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D14 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D15 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00103 0.00007 -0.00095 2.68532 D17 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 0.73529 0.00001 0.00143 0.00011 0.00153 0.73683 D20 2.89366 0.00000 0.00130 0.00017 0.00147 2.89512 D21 -1.36413 0.00001 0.00148 0.00019 0.00167 -1.36247 D22 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D23 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D24 2.81962 0.00000 0.00153 0.00027 0.00180 2.82143 D25 2.89366 0.00000 0.00130 0.00017 0.00147 2.89512 D26 -1.23117 0.00000 0.00117 0.00023 0.00140 -1.22977 D27 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D28 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D29 2.68627 0.00000 -0.00103 0.00007 -0.00095 2.68532 D30 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D31 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D32 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D33 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002586 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-5.091236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252007 0.723964 -0.118671 2 6 0 1.252037 -0.723910 0.118676 3 6 0 0.105521 -1.423471 0.092788 4 6 0 -1.203422 -0.736156 -0.225291 5 6 0 -1.203455 0.736106 0.225282 6 6 0 0.105460 1.423476 -0.092790 7 1 0 2.202697 1.221507 -0.297171 8 1 0 2.202747 -1.221413 0.297181 9 1 0 0.107578 -2.502022 0.234992 10 1 0 -1.369216 -0.788489 -1.315160 11 1 0 -2.045309 1.267692 -0.233768 12 1 0 0.107472 2.502027 -0.234994 13 1 0 -2.045256 -1.267778 0.233755 14 1 0 -1.369257 0.788431 1.315151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.868227 3.343827 2.161007 1.096371 2.173534 14 H 2.988482 3.254214 2.926029 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223144 3.942840 2.742278 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764952 13 H 3.460500 4.952123 4.248729 2.481542 1.756669 14 H 2.135502 3.942840 4.223144 3.764952 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578213 4.366394 0.000000 14 H 1.756669 2.742278 2.419584 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 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227155 0.272704 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -0.115698 -2.506222 -0.184940 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037108 1.272155 0.208377 12 1 0 -0.115700 2.506221 0.184940 13 1 0 2.037109 -1.272153 -0.208377 14 1 0 1.361062 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411553 2.6739989 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 218.5609381726 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007800 0.000016660 -0.000001027 2 6 -0.000007799 -0.000016660 0.000001024 3 6 0.000016696 -0.000000062 -0.000000830 4 6 -0.000018408 0.000010508 -0.000007229 5 6 -0.000018406 -0.000010511 0.000007235 6 6 0.000016697 0.000000056 0.000000820 7 1 0.000001281 -0.000001995 0.000001828 8 1 0.000001281 0.000001996 -0.000001827 9 1 0.000001316 0.000000251 -0.000003142 10 1 0.000001357 -0.000002018 0.000004230 11 1 0.000005558 -0.000000647 0.000001004 12 1 0.000001317 -0.000000250 0.000003147 13 1 0.000005557 0.000000646 -0.000001006 14 1 0.000001353 0.000002024 -0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018408 RMS 0.000007551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012439 RMS 0.000003237 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.53D-08 DEPred=-5.09D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.19D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08893 0.09322 0.09412 0.12022 Eigenvalues --- 0.12090 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28051 0.30974 0.31380 Eigenvalues --- 0.32331 0.32383 0.32890 0.33384 0.35035 Eigenvalues --- 0.35140 0.35161 0.35177 0.35455 0.53654 Eigenvalues --- 0.54559 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: 1.07372 -0.08625 0.00892 -0.00361 0.00722 Iteration 1 RMS(Cart)= 0.00021232 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 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 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 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 0.00002 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 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D22 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D27 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D28 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.773059D-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(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8573 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2227 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0635 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6559 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4605 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8573 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2283 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252007 0.723964 -0.118671 2 6 0 1.252037 -0.723910 0.118676 3 6 0 0.105521 -1.423471 0.092788 4 6 0 -1.203422 -0.736156 -0.225291 5 6 0 -1.203455 0.736106 0.225282 6 6 0 0.105460 1.423476 -0.092790 7 1 0 2.202697 1.221507 -0.297171 8 1 0 2.202747 -1.221413 0.297181 9 1 0 0.107578 -2.502022 0.234992 10 1 0 -1.369216 -0.788489 -1.315160 11 1 0 -2.045309 1.267692 -0.233768 12 1 0 0.107472 2.502027 -0.234994 13 1 0 -2.045256 -1.267778 0.233755 14 1 0 -1.369257 0.788431 1.315151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.868227 3.343827 2.161007 1.096371 2.173534 14 H 2.988482 3.254214 2.926029 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223144 3.942840 2.742278 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764952 13 H 3.460500 4.952123 4.248729 2.481542 1.756669 14 H 2.135502 3.942840 4.223144 3.764952 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578213 4.366394 0.000000 14 H 1.756669 2.742278 2.419584 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 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227155 0.272704 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -0.115698 -2.506222 -0.184940 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037108 1.272155 0.208377 12 1 0 -0.115700 2.506221 0.184940 13 1 0 2.037109 -1.272153 -0.208377 14 1 0 1.361062 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411553 2.6739989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 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 0.69245 -0.69402 -0.11409 32 2S 0.00084 -0.00113 0.03444 -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 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69219 0.69428 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 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 0.07315 -0.07804 2 2S 0.03505 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-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 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 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 0.00809 40 4XX -0.00065 0.00303 0.00194 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 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0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 104 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 105 14 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 106 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 -0.00014 0.11367 0.15703 105 14 H 1S 0.00000 0.00020 -0.00002 -0.00090 0.21337 106 2S 0.00021 0.00213 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 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 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359874 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002543 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.139525 14 H 0.149503 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 -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609381726D+02 E-N=-9.769113192989D+02 KE= 2.310703019958D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019958D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H8|LO915|22-Mar- 2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||cyclohexadiene B3LYP||0,1|C,1.25200675 28,0.7239644317,-0.1186714911|C,1.2520369907,-0.7239103675,0.118676066 9|C,0.1055206711,-1.4234709173,0.0927883318|C,-1.2034221476,-0.7361563 879,-0.2252906222|C,-1.2034546775,0.7361057351,0.2252823638|C,0.105460 4677,1.4234760949,-0.0927898292|H,2.2026965553,1.2215074468,-0.2971711 233|H,2.2027470674,-1.2214128887,0.2971805851|H,0.1075776697,-2.502022 0142,0.2349923639|H,-1.3692162904,-0.7884891267,-1.3151596821|H,-2.045 3087868,1.2676916066,-0.2337675822|H,0.1074721832,2.5020272423,-0.2349 941039|H,-2.0452559085,-1.2677781084,0.2337551299|H,-1.369256547,0.788 4312534,1.3151505925||Version=EM64W-G09RevD.01|State=1-A|HF=-233.41891 19|RMSD=2.598e-009|RMSF=7.551e-006|Dipole=-0.1485156,-0.0000032,-0.000 0004|Quadrupole=1.152242,0.8934805,-2.0457225,0.0000064,0.0000159,-0.3 573152|PG=C01 [X(C6H8)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 6 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:45:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_B3LYP.chk" -------------------- cyclohexadiene B3LYP -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2520067528,0.7239644317,-0.1186714911 C,0,1.2520369907,-0.7239103675,0.1186760669 C,0,0.1055206711,-1.4234709173,0.0927883318 C,0,-1.2034221476,-0.7361563879,-0.2252906222 C,0,-1.2034546775,0.7361057351,0.2252823638 C,0,0.1054604677,1.4234760949,-0.0927898292 H,0,2.2026965553,1.2215074468,-0.2971711233 H,0,2.2027470674,-1.2214128887,0.2971805851 H,0,0.1075776697,-2.5020220142,0.2349923639 H,0,-1.3692162904,-0.7884891267,-1.3151596821 H,0,-2.0453087868,1.2676916066,-0.2337675822 H,0,0.1074721832,2.5020272423,-0.2349941039 H,0,-2.0452559085,-1.2677781084,0.2337551299 H,0,-1.369256547,0.7884312534,1.3151505925 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(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0857 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -153.2283 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8573 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2227 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8782 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0635 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5977 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 161.6559 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 165.8782 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -70.4605 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 45.5977 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8573 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2283 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7148 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 90.8343 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -85.2227 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 1.252007 0.723964 -0.118671 2 6 0 1.252037 -0.723910 0.118676 3 6 0 0.105521 -1.423471 0.092788 4 6 0 -1.203422 -0.736156 -0.225291 5 6 0 -1.203455 0.736106 0.225282 6 6 0 0.105460 1.423476 -0.092790 7 1 0 2.202697 1.221507 -0.297171 8 1 0 2.202747 -1.221413 0.297181 9 1 0 0.107578 -2.502022 0.234992 10 1 0 -1.369216 -0.788489 -1.315160 11 1 0 -2.045309 1.267692 -0.233768 12 1 0 0.107472 2.502027 -0.234994 13 1 0 -2.045256 -1.267778 0.233755 14 1 0 -1.369257 0.788431 1.315151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.868227 3.343827 2.161007 1.096371 2.173534 14 H 2.988482 3.254214 2.926029 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223144 3.942840 2.742278 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764952 13 H 3.460500 4.952123 4.248729 2.481542 1.756669 14 H 2.135502 3.942840 4.223144 3.764952 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578213 4.366394 0.000000 14 H 1.756669 2.742278 2.419584 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 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227155 0.272704 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -0.115698 -2.506222 -0.184940 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037108 1.272155 0.208377 12 1 0 -0.115700 2.506221 0.184940 13 1 0 2.037109 -1.272153 -0.208377 14 1 0 1.361062 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411553 2.6739989 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425771022 1.372251124410 0.196873844499 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 -2.381425771022 1.372251124410 0.196873844499 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 -2.381425771022 1.372251124410 0.196873844499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425771022 1.372251124410 0.196873844499 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424348300 -1.372253529131 -0.196873934878 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 -2.381424348300 -1.372253529131 -0.196873934878 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 -2.381424348300 -1.372253529131 -0.196873934878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424348300 -1.372253529131 -0.196873934878 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214793512306 -2.692942395215 -0.121547974958 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 -0.214793512306 -2.692942395215 -0.121547974958 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 -0.214793512306 -2.692942395215 -0.121547974958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214793512306 -2.692942395215 -0.121547974958 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258723145002 -1.382298285149 0.453447518399 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 2.258723145002 -1.382298285149 0.453447518399 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 2.258723145002 -1.382298285149 0.453447518399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258723145002 -1.382298285149 0.453447518399 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258721672682 1.382300583876 -0.453447543241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258721672682 1.382300583876 -0.453447543241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258721672682 1.382300583876 -0.453447543241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258721672682 1.382300583876 -0.453447543241 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214796277437 2.692942206819 0.121548066904 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214796277437 2.692942206819 0.121548066904 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214796277437 2.692942206819 0.121548066904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214796277437 2.692942206819 0.121548066904 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177988783739 2.318985957057 0.515335724324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177988783739 2.318985957057 0.515335724324 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177986377258 -2.318990274364 -0.515335681074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177986377258 -2.318990274364 -0.515335681074 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218636881198 -4.736072430789 -0.349485366795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218636881198 -4.736072430789 -0.349485366795 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572036175222 -1.440003193015 2.514565766107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572036175222 -1.440003193015 2.514565766107 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849575705695 2.404024050344 0.393775668332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.849575705695 2.404024050344 0.393775668332 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218641664045 4.736072179469 0.349485938541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218641664045 4.736072179469 0.349485938541 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849578080861 -2.404020047260 -0.393776062153 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 3.849578080861 -2.404020047260 -0.393776062153 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572034292748 1.440005524904 -2.514565847634 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 2.572034292748 1.440005524904 -2.514565847634 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 218.5609381726 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: "H:\YEAR 3\Transition states\Exercise 2\Cyclohexadiene_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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 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= 4.16D-14 3.48D-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 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 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 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69218 0.69429 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 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 0.07315 -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 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 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 0.00809 40 4XX -0.00065 0.00303 0.00194 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 -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02380 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 104 2S -0.00016 0.00579 0.01531 0.00892 0.03809 105 14 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 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 -0.11980 -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 -0.00018 -0.00044 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0.14508 -0.26493 0.33604 -0.40732 -0.19730 34 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 35 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 36 3S -2.47000 1.09084 -0.24735 0.62009 1.60217 37 3PX 0.07867 -0.46491 1.06728 -1.32641 0.20357 38 3PY -0.93128 0.43687 -0.04527 -0.01371 0.79285 39 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX -0.20733 0.69292 0.20753 0.12670 0.60749 41 4YY -0.20387 -0.40999 -0.35478 0.05608 -0.49057 42 4ZZ 0.36963 -0.37157 0.02402 -0.08759 -0.19476 43 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 44 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ -0.12062 -0.02324 -0.00454 -0.10218 -0.02277 46 4 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX -0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY -0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 51 3S 0.26340 -0.13124 -0.78769 0.30383 -1.33060 52 3PX -0.54945 0.08245 0.40511 -0.48231 0.35062 53 3PY -0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ 0.03618 -0.11133 0.15988 0.06733 0.17216 55 4XX 0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY -0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY 0.09433 -0.18077 -0.34377 0.14869 -0.35469 59 4XZ 0.10000 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S -0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S 0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S -0.26340 -0.13124 -0.78769 -0.30383 1.33060 67 3PX 0.54945 0.08245 0.40511 0.48231 -0.35062 68 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ 0.03618 0.11133 -0.15988 0.06733 0.17216 70 4XX -0.56401 0.12125 -0.18337 -0.33502 -0.04200 71 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY 0.09433 0.18077 0.34377 0.14869 -0.35469 74 4XZ 0.10000 0.11252 0.20293 0.08920 -0.04021 75 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX -0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY -0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.47000 1.09083 -0.24735 -0.62009 -1.60217 82 3PX -0.07867 -0.46491 1.06728 1.32641 -0.20357 83 3PY -0.93128 -0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY 0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ 0.12062 -0.02325 -0.00454 0.10218 0.02277 91 7 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 0.10992 0.01451 -0.08908 95 9 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S 0.02651 0.05399 -0.02063 -0.00312 0.02254 99 11 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 100 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 12 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 104 2S -0.03958 0.02027 -0.02455 0.00970 0.14329 105 14 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 106 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 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0.75035 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 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 1.08276 1.85280 0.85751 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 0.22230 0.87026 0.68219 1.81963 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 0.00614 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 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 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 -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16051 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 103 13 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 104 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 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 -0.01228 6 3S -2.08013 7 3PX -0.55752 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 -0.01228 21 3S 2.08013 22 3PX 0.55752 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 -1.89205 37 3PX -0.06217 38 3PY -0.49221 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16297 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16296 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49221 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S -0.00601 104 2S -0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 0.00625 0.33770 6 3S -0.15761 0.24441 -0.03499 -0.01795 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1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359874 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002543 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149503 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 -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.031001 14 H -0.043327 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 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609381726D+02 E-N=-9.769113179004D+02 KE= 2.310703016119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016119D+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 --- -12.5878 -7.8224 -4.9410 -0.0005 -0.0003 0.0011 Low frequencies --- 189.1880 300.9960 480.9316 Diagonal vibrational polarizability: 0.9949476 1.1421438 3.9889879 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 -- 189.1880 300.9955 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 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 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 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 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3753 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 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 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 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 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 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 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -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 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2282 971.2256 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -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 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 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 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 14 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -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 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 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 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -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 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 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 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 14 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 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 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 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 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4020 1418.5325 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 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 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 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 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4703 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 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 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2953 2979.8668 2991.0239 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 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 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 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 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 14 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6361 3075.9604 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 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 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 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 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 14 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 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 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00151 674.92219 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 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 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 0.328044D-43 -43.484068 -100.125768 Total V=0 0.994789D+13 12.997731 29.928382 Vib (Bot) 0.110805D-55 -55.955440 -128.842163 Vib (Bot) 1 0.105820D+01 0.024569 0.056572 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211986 Vib (V=0) 1 0.167038D+01 0.222816 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007831 0.000016655 -0.000001021 2 6 -0.000007830 -0.000016654 0.000001018 3 6 0.000016724 -0.000000043 -0.000000829 4 6 -0.000018393 0.000010499 -0.000007228 5 6 -0.000018391 -0.000010502 0.000007234 6 6 0.000016725 0.000000038 0.000000820 7 1 0.000001282 -0.000001994 0.000001827 8 1 0.000001283 0.000001996 -0.000001826 9 1 0.000001313 0.000000251 -0.000003141 10 1 0.000001352 -0.000002016 0.000004228 11 1 0.000005553 -0.000000646 0.000001003 12 1 0.000001314 -0.000000249 0.000003147 13 1 0.000005551 0.000000645 -0.000001005 14 1 0.000001348 0.000002022 -0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018393 RMS 0.000007552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012431 RMS 0.000003237 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= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018669 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 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 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 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.669416D-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(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8573 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2227 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0635 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6559 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4605 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8573 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2283 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C6H8|LO915|22-Mar- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||cyclohexadiene B3LYP||0,1|C,1.2520067528,0.7239644317,-0.11867 14911|C,1.2520369907,-0.7239103675,0.1186760669|C,0.1055206711,-1.4234 709173,0.0927883318|C,-1.2034221476,-0.7361563879,-0.2252906222|C,-1.2 034546775,0.7361057351,0.2252823638|C,0.1054604677,1.4234760949,-0.092 7898292|H,2.2026965553,1.2215074468,-0.2971711233|H,2.2027470674,-1.22 14128887,0.2971805851|H,0.1075776697,-2.5020220142,0.2349923639|H,-1.3 692162904,-0.7884891267,-1.3151596821|H,-2.0453087868,1.2676916066,-0. 2337675822|H,0.1074721832,2.5020272423,-0.2349941039|H,-2.0452559085,- 1.2677781084,0.2337551299|H,-1.369256547,0.7884312534,1.3151505925||Ve 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:52:37 2018.