Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene _min_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27107 0.72813 -0.08051 C 1.27133 -0.72768 0.08045 C 0.12119 -1.41898 0.04889 C -1.20195 -0.74809 -0.18475 C -1.20224 0.74766 0.18472 C 0.12068 1.41903 -0.04879 H 2.23531 1.20866 -0.22651 H 2.23576 -1.20786 0.22643 H 0.08804 -2.4997 0.15956 H -1.46149 -0.86612 -1.25964 H -2.00182 1.26585 -0.37938 H 0.08717 2.49976 -0.15923 H -1.46202 0.86566 1.25954 H -2.00143 -1.26659 0.37917 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) 1.5407 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 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(5,13) 1.112 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6077 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9949 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3973 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6078 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9948 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3973 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9048 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4006 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.669 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.363 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9741 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3482 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5592 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4109 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9053 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3624 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4084 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5623 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.346 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9766 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9052 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9064 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4001 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6679 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6686 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.1944 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2008 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9362 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5535 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6339 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5843 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5039 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5675 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6486 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5771 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4961 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4331 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1363 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5482 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3645 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0661 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.2494 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.665 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2895 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0174 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0123 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.6121 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.3052 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2947 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.0809 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.6122 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4195 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3787 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5292 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.269 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.1553 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0465 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 1.271067 0.728129 -0.080509 2 6 0 1.271334 -0.727682 0.080454 3 6 0 0.121188 -1.418983 0.048887 4 6 0 -1.201946 -0.748092 -0.184751 5 6 0 -1.202240 0.747661 0.184717 6 6 0 0.120678 1.419025 -0.048788 7 1 0 2.235311 1.208661 -0.226506 8 1 0 2.235757 -1.207860 0.226430 9 1 0 0.088043 -2.499700 0.159559 10 1 0 -1.461491 -0.866120 -1.259639 11 1 0 -2.001818 1.265846 -0.379380 12 1 0 0.087167 2.499759 -0.159225 13 1 0 -1.462023 0.865658 1.259540 14 1 0 -2.001434 -1.266591 0.379166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464683 0.000000 3 C 2.439068 1.342285 0.000000 4 C 2.881994 2.487542 1.501787 0.000000 5 C 2.487564 2.882026 2.542490 1.540709 0.000000 6 C 1.342288 2.439070 2.839688 2.542482 1.501788 7 H 1.087195 2.184697 3.383766 3.955422 3.492618 8 H 2.184695 1.087194 2.132486 3.492601 3.955455 9 H 3.446166 2.132248 1.086874 2.202442 3.494398 10 H 3.376218 3.046859 2.126681 1.112060 2.181207 11 H 3.330201 3.859938 3.449474 2.175689 1.107270 12 H 2.132250 3.446168 3.924412 3.494424 2.202434 13 H 3.047036 3.376421 3.031802 2.181239 1.112050 14 H 3.859983 3.330265 2.153563 1.107260 2.175714 6 7 8 9 10 6 C 0.000000 7 H 2.132489 0.000000 8 H 3.383760 2.458602 0.000000 9 H 3.924395 4.302528 2.507189 0.000000 10 H 3.031717 4.363304 3.999354 2.661534 0.000000 11 H 2.153542 4.240272 4.944013 4.340197 2.368985 12 H 1.086879 2.507186 4.302512 5.009612 3.865022 13 H 2.126706 3.999533 4.363527 3.865009 3.057011 14 H 3.449498 4.944059 4.240350 2.436124 1.771326 11 12 13 14 11 H 0.000000 12 H 2.436158 0.000000 13 H 1.771324 2.661423 0.000000 14 H 2.643602 4.340220 2.369073 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 -1.271070 0.728124 0.080509 2 6 0 -1.271331 -0.727687 -0.080454 3 6 0 -0.121182 -1.418984 -0.048887 4 6 0 1.201949 -0.748087 0.184751 5 6 0 1.202237 0.747666 -0.184717 6 6 0 -0.120684 1.419024 0.048788 7 1 0 -2.235316 1.208652 0.226506 8 1 0 -2.235752 -1.207869 -0.226430 9 1 0 -0.088033 -2.499700 -0.159559 10 1 0 1.461495 -0.866114 1.259639 11 1 0 2.001813 1.265854 0.379380 12 1 0 -0.087178 2.499759 0.159225 13 1 0 1.462019 0.865664 -1.259540 14 1 0 2.001439 -1.266583 -0.379166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832402 5.0089038 2.6463979 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.401974406621 1.375954241742 0.152140175974 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 -2.401974406621 1.375954241742 0.152140175974 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 -2.401974406621 1.375954241742 0.152140175974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.401974406621 1.375954241742 0.152140175974 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402467378661 -1.375129851601 -0.152035811554 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 -2.402467378661 -1.375129851601 -0.152035811554 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 -2.402467378661 -1.375129851601 -0.152035811554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402467378661 -1.375129851601 -0.152035811554 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.229000924713 -2.681490264517 -0.092382826717 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 -0.229000924713 -2.681490264517 -0.092382826717 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 -0.229000924713 -2.681490264517 -0.092382826717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.229000924713 -2.681490264517 -0.092382826717 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271354633657 -1.413679480470 0.349129007518 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 2.271354633657 -1.413679480470 0.349129007518 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 2.271354633657 -1.413679480470 0.349129007518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271354633657 -1.413679480470 0.349129007518 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271898310457 1.412884054286 -0.349064327347 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 2.271898310457 1.412884054286 -0.349064327347 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 2.271898310457 1.412884054286 -0.349064327347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271898310457 1.412884054286 -0.349064327347 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228059748267 2.681567622432 0.092196173313 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 -0.228059748267 2.681567622432 0.092196173313 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 -0.228059748267 2.681567622432 0.092196173313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228059748267 2.681567622432 0.092196173313 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224135315790 2.284020446703 0.428034522197 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 -4.224135315790 2.284020446703 0.428034522197 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224958903811 -2.282542441173 -0.427890473528 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 -4.224958903811 -2.282542441173 -0.427890473528 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.166357352069 -4.723749157897 -0.301522597295 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 -0.166357352069 -4.723749157897 -0.301522597295 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.761824542038 -1.636718011112 2.380372951044 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 2.761824542038 -1.636718011112 2.380372951044 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.782877628788 2.392118153211 0.716924515036 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 3.782877628788 2.392118153211 0.716924515036 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.164741735934 4.723859171581 0.300891858250 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 -0.164741735934 4.723859171581 0.300891858250 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.762816095453 1.635868136049 -2.380185438673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.762816095453 1.635868136049 -2.380185438673 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782172126207 -2.393494228589 -0.716519684160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.782172126207 -2.393494228589 -0.716519684160 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 218.3749513475 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=17066812. 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) = -233.417423673 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 -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73571 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36358 -0.32909 -0.31183 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13413 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16857 0.17485 0.19442 0.21600 Alpha virt. eigenvalues -- 0.23692 0.26268 0.26645 0.34702 0.42522 Alpha virt. eigenvalues -- 0.48710 0.50161 0.52890 0.54722 0.58424 Alpha virt. eigenvalues -- 0.58822 0.60853 0.61080 0.63701 0.64827 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85692 0.86747 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93846 0.94479 0.96802 Alpha virt. eigenvalues -- 1.04691 1.06102 1.07631 1.16826 1.23549 Alpha virt. eigenvalues -- 1.34783 1.36551 1.41142 1.49508 1.51541 Alpha virt. eigenvalues -- 1.58322 1.62072 1.72416 1.75266 1.85145 Alpha virt. eigenvalues -- 1.87239 1.87534 1.93260 1.96223 2.00910 Alpha virt. eigenvalues -- 2.04286 2.06395 2.16608 2.19669 2.21816 Alpha virt. eigenvalues -- 2.23964 2.33842 2.36180 2.39479 2.51283 Alpha virt. eigenvalues -- 2.53996 2.56760 2.61865 2.67863 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96032 3.20046 4.09493 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36370 4.39079 4.62031 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00049 -0.00100 0.14505 -0.06068 0.69389 2 2S -0.00012 -0.00018 0.00662 -0.00282 0.03449 3 2PX -0.00011 0.00000 -0.00031 0.00015 0.00010 4 2PY 0.00001 0.00004 -0.00010 0.00017 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 6 3S 0.00037 0.00280 0.00329 -0.00257 -0.00825 7 3PX 0.00013 0.00131 0.00227 -0.00173 -0.00131 8 3PY 0.00035 -0.00147 0.00029 -0.00010 -0.00069 9 3PZ 0.00001 -0.00014 -0.00023 0.00010 0.00010 10 4XX 0.00000 -0.00005 -0.00158 0.00068 -0.00652 11 4YY 0.00002 -0.00002 -0.00163 0.00068 -0.00681 12 4ZZ -0.00010 -0.00005 -0.00157 0.00064 -0.00678 13 4XY 0.00004 -0.00001 -0.00007 -0.00002 0.00007 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 16 2 C 1S 0.00049 0.00100 0.07751 0.13687 0.69004 17 2S -0.00012 0.00018 0.00351 0.00628 0.03430 18 2PX -0.00011 0.00000 -0.00015 -0.00030 0.00010 19 2PY -0.00001 0.00004 -0.00002 0.00020 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 21 3S 0.00039 -0.00280 0.00102 0.00404 -0.00815 22 3PX 0.00014 -0.00131 0.00073 0.00276 -0.00129 23 3PY -0.00034 -0.00148 -0.00017 -0.00026 0.00070 24 3PZ -0.00001 -0.00014 0.00012 0.00022 -0.00010 25 4XX 0.00000 0.00005 -0.00083 -0.00151 -0.00648 26 4YY 0.00002 0.00002 -0.00088 -0.00154 -0.00678 27 4ZZ -0.00010 0.00005 -0.00085 -0.00146 -0.00675 28 4XY -0.00004 -0.00001 0.00006 0.00003 -0.00006 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 0.01561 0.01667 0.43004 0.88052 -0.11772 32 2S 0.00050 0.00064 0.02135 0.04388 -0.00633 33 2PX -0.00015 -0.00007 0.00005 0.00015 0.00021 34 2PY -0.00014 -0.00001 0.00005 0.00014 -0.00021 35 2PZ 0.00000 -0.00003 0.00000 0.00004 -0.00002 36 3S 0.00311 0.00516 -0.00598 -0.01406 0.00523 37 3PX 0.00192 0.00168 -0.00008 -0.00009 -0.00117 38 3PY 0.00123 0.00216 -0.00084 -0.00245 0.00154 39 3PZ 0.00025 0.00037 -0.00021 -0.00029 0.00010 40 4XX -0.00044 -0.00041 -0.00395 -0.00817 0.00090 41 4YY -0.00023 -0.00027 -0.00403 -0.00824 0.00098 42 4ZZ -0.00033 -0.00025 -0.00417 -0.00845 0.00100 43 4XY -0.00008 -0.00011 -0.00008 -0.00013 0.00002 44 4XZ -0.00002 -0.00005 0.00000 0.00003 -0.00001 45 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 46 4 C 1S 0.69924 0.70478 -0.00947 -0.02092 0.00214 47 2S 0.03512 0.03592 -0.00064 -0.00121 0.00006 48 2PX -0.00006 -0.00004 0.00015 0.00018 0.00004 49 2PY -0.00004 0.00005 -0.00007 0.00010 0.00001 50 2PZ 0.00003 -0.00003 -0.00004 0.00011 -0.00002 51 3S -0.01072 -0.01915 0.00131 0.00431 -0.00061 52 3PX 0.00092 0.00150 -0.00094 -0.00197 0.00026 53 3PY 0.00119 -0.00224 -0.00003 -0.00018 0.00000 54 3PZ -0.00016 0.00088 0.00037 -0.00063 0.00013 55 4XX -0.00640 -0.00623 -0.00006 -0.00010 0.00004 56 4YY -0.00661 -0.00606 -0.00002 -0.00003 0.00002 57 4ZZ -0.00632 -0.00616 0.00002 0.00013 -0.00004 58 4XY -0.00003 0.00001 -0.00010 -0.00016 0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00003 0.00002 60 4YZ 0.00009 -0.00002 -0.00004 -0.00004 0.00002 61 5 C 1S 0.70460 -0.69942 -0.02030 0.01074 0.00215 62 2S 0.03539 -0.03565 -0.00125 0.00056 0.00006 63 2PX -0.00006 0.00004 0.00023 -0.00005 0.00004 64 2PY 0.00004 0.00005 -0.00001 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 -0.00003 0.00011 0.00002 66 3S -0.01087 0.01906 0.00368 -0.00261 -0.00063 67 3PX 0.00094 -0.00150 -0.00195 0.00098 0.00027 68 3PY -0.00117 -0.00225 0.00014 -0.00012 0.00001 69 3PZ 0.00015 0.00088 0.00009 -0.00073 -0.00013 70 4XX -0.00645 0.00619 -0.00011 0.00004 0.00004 71 4YY -0.00665 0.00601 -0.00003 0.00001 0.00002 72 4ZZ -0.00637 0.00611 0.00009 -0.00010 -0.00004 73 4XY 0.00003 0.00001 0.00018 -0.00007 -0.00004 74 4XZ 0.00002 -0.00006 0.00005 -0.00001 -0.00002 75 4YZ 0.00009 0.00002 -0.00005 0.00000 0.00002 76 6 C 1S 0.01574 -0.01655 0.87920 -0.43273 -0.11824 77 2S 0.00050 -0.00063 0.04375 -0.02161 -0.00636 78 2PX -0.00015 0.00007 0.00013 -0.00009 0.00021 79 2PY 0.00014 -0.00001 -0.00013 0.00008 0.00021 80 2PZ 0.00000 -0.00003 -0.00003 0.00003 0.00002 81 3S 0.00315 -0.00514 -0.01334 0.00745 0.00527 82 3PX 0.00193 -0.00166 -0.00012 0.00003 -0.00118 83 3PY -0.00124 0.00216 0.00217 -0.00143 -0.00156 84 3PZ -0.00025 0.00037 0.00034 -0.00010 -0.00010 85 4XX -0.00044 0.00041 -0.00812 0.00404 0.00090 86 4YY -0.00023 0.00027 -0.00823 0.00404 0.00098 87 4ZZ -0.00033 0.00025 -0.00847 0.00412 0.00101 88 4XY 0.00008 -0.00011 0.00014 -0.00005 -0.00002 89 4XZ 0.00002 -0.00005 -0.00002 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 0.00010 0.00040 0.00067 -0.00032 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00005 -0.00003 -0.00031 94 2S 0.00011 -0.00040 0.00033 0.00066 0.00115 95 9 H 1S -0.00007 -0.00004 -0.00018 -0.00037 0.00003 96 2S 0.00035 0.00029 0.00069 0.00127 0.00009 97 10 H 1S -0.00007 0.00025 -0.00015 -0.00017 0.00001 98 2S 0.00204 0.00192 -0.00002 0.00054 -0.00008 99 11 H 1S -0.00006 -0.00018 -0.00005 0.00009 0.00002 100 2S 0.00178 -0.00205 0.00034 0.00023 0.00007 101 12 H 1S -0.00008 0.00004 -0.00037 0.00018 0.00004 102 2S 0.00035 -0.00029 0.00132 -0.00058 0.00009 103 13 H 1S -0.00007 -0.00025 -0.00022 0.00004 0.00001 104 2S 0.00205 -0.00190 0.00032 -0.00044 -0.00008 105 14 H 1S -0.00006 0.00018 0.00002 -0.00010 0.00002 106 2S 0.00176 0.00207 0.00041 0.00003 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73571 -0.73538 -0.61221 1 1 C 1S -0.69243 -0.09459 0.10654 -0.07129 -0.08167 2 2S -0.03498 0.18049 -0.20815 0.14158 0.16626 3 2PX -0.00019 0.05321 0.00159 0.06321 0.01278 4 2PY 0.00030 -0.02131 0.04061 0.08246 0.10011 5 2PZ 0.00003 -0.00608 0.00475 0.00071 0.01325 6 3S 0.01774 0.11777 -0.15087 0.09282 0.12215 7 3PX 0.00407 0.00427 0.01016 -0.01019 -0.02882 8 3PY -0.00310 -0.00420 0.00773 0.01912 0.02990 9 3PZ -0.00057 -0.00032 0.00007 0.00161 0.00663 10 4XX 0.00620 0.00285 0.00109 0.00650 0.00382 11 4YY 0.00605 0.00287 -0.00518 -0.00715 -0.00766 12 4ZZ 0.00648 -0.01027 0.01053 -0.00640 -0.00662 13 4XY -0.00016 0.00053 0.00091 0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 15 4YZ -0.00006 0.00143 -0.00213 -0.00023 -0.00007 16 2 C 1S 0.69624 -0.09459 0.10677 0.07094 0.08167 17 2S 0.03517 0.18049 -0.20861 -0.14090 -0.16627 18 2PX 0.00019 0.05321 0.00137 -0.06319 -0.01275 19 2PY 0.00030 0.02129 -0.04034 0.08261 0.10011 20 2PZ 0.00003 0.00607 -0.00474 0.00073 0.01326 21 3S -0.01778 0.11777 -0.15117 -0.09233 -0.12215 22 3PX -0.00408 0.00427 0.01019 0.01016 0.02883 23 3PY -0.00310 0.00420 -0.00767 0.01914 0.02989 24 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00663 25 4XX -0.00624 0.00285 0.00107 -0.00650 -0.00382 26 4YY -0.00609 0.00287 -0.00516 0.00716 0.00766 27 4ZZ -0.00652 -0.01027 0.01055 0.00637 0.00662 28 4XY -0.00016 -0.00053 -0.00089 0.00512 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00079 30 4YZ 0.00006 0.00143 -0.00213 0.00024 0.00007 31 3 C 1S -0.10509 -0.09345 0.01391 0.12701 0.01629 32 2S -0.00571 0.17797 -0.02705 -0.24748 -0.03184 33 2PX 0.00014 -0.00901 0.11132 0.01530 0.17694 34 2PY -0.00015 0.05393 -0.01232 -0.01928 -0.00995 35 2PZ 0.00001 0.00480 0.00837 -0.00449 0.02485 36 3S 0.00859 0.11453 -0.02419 -0.19628 -0.04512 37 3PX -0.00107 0.00190 0.01987 -0.00163 0.04358 38 3PY 0.00328 0.00371 -0.00462 0.00225 -0.00773 39 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00630 40 4XX 0.00068 0.00322 0.00218 -0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 42 4ZZ 0.00089 -0.00995 0.00168 0.01209 0.00186 43 4XY 0.00005 -0.00092 0.00963 0.00151 0.00825 44 4XZ -0.00003 0.00143 0.00122 -0.00184 0.00178 45 4YZ -0.00001 0.00130 0.00062 -0.00177 0.00138 46 4 C 1S 0.00159 -0.08890 -0.11026 0.06513 -0.09969 47 2S 0.00028 0.16583 0.21348 -0.12556 0.20104 48 2PX 0.00004 -0.03812 0.02312 0.04488 0.01751 49 2PY 0.00000 0.01952 0.03985 0.06582 -0.09941 50 2PZ -0.00002 -0.01078 -0.00824 0.00044 0.02962 51 3S -0.00343 0.13041 0.18373 -0.10965 0.19907 52 3PX 0.00112 -0.00741 0.01054 0.00689 0.01095 53 3PY -0.00059 0.00399 0.00531 0.01484 -0.03772 54 3PZ 0.00049 0.00117 -0.00155 -0.00203 0.01321 55 4XX 0.00009 0.00180 -0.00534 -0.00609 -0.00042 56 4YY 0.00005 0.00131 0.00353 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 -0.00127 -0.00099 -0.00146 60 4YZ 0.00004 -0.00087 -0.00150 -0.00243 0.00407 61 5 C 1S -0.00158 -0.08890 -0.11047 -0.06477 0.09969 62 2S -0.00028 0.16583 0.21389 0.12486 -0.20104 63 2PX -0.00004 -0.03813 0.02296 -0.04493 -0.01755 64 2PY 0.00000 -0.01951 -0.03965 0.06596 -0.09941 65 2PZ -0.00002 0.01078 0.00825 0.00041 0.02962 66 3S 0.00343 0.13041 0.18409 0.10905 -0.19906 67 3PX -0.00111 -0.00741 0.01051 -0.00692 -0.01097 68 3PY -0.00058 -0.00398 -0.00527 0.01487 -0.03772 69 3PZ 0.00049 -0.00117 0.00155 -0.00203 0.01321 70 4XX -0.00009 0.00180 -0.00532 0.00610 0.00042 71 4YY -0.00005 0.00131 0.00351 -0.00676 0.01030 72 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 73 4XY 0.00001 -0.00046 0.00174 -0.00409 -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 0.10441 -0.09345 0.01350 -0.12705 -0.01629 77 2S 0.00567 0.17797 -0.02625 0.24756 0.03184 78 2PX -0.00014 -0.00903 0.11128 -0.01567 -0.17695 79 2PY -0.00015 -0.05393 0.01222 -0.01931 -0.00989 80 2PZ 0.00001 -0.00480 -0.00838 -0.00446 0.02485 81 3S -0.00856 0.11453 -0.02355 0.19635 0.04511 82 3PX 0.00106 0.00190 0.01988 0.00157 -0.04358 83 3PY 0.00327 -0.00372 0.00462 0.00223 -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 -0.00077 0.00207 -0.00011 0.00072 0.00003 87 4ZZ -0.00088 -0.00996 0.00164 -0.01210 -0.00186 88 4XY 0.00005 0.00092 -0.00963 0.00154 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 0.03719 -0.06371 0.03945 0.07810 92 2S -0.00037 0.00395 -0.01384 0.00180 0.02240 93 8 H 1S -0.00031 0.03719 -0.06384 -0.03924 -0.07810 94 2S 0.00038 0.00395 -0.01384 -0.00176 -0.02240 95 9 H 1S 0.00007 0.03730 -0.00393 -0.07613 -0.00677 96 2S 0.00029 0.00380 -0.00144 -0.01650 -0.00274 97 10 H 1S 0.00010 0.04225 0.06646 -0.03900 0.09245 98 2S -0.00014 0.00201 0.01520 -0.00594 0.03349 99 11 H 1S -0.00008 0.03979 0.07062 0.04044 -0.09369 100 2S -0.00012 0.00520 0.01520 0.00871 -0.03607 101 12 H 1S -0.00007 0.03730 -0.00368 0.07614 0.00676 102 2S -0.00029 0.00380 -0.00139 0.01651 0.00274 103 13 H 1S -0.00010 0.04225 0.06659 0.03879 -0.09245 104 2S 0.00014 0.00201 0.01522 0.00589 -0.03349 105 14 H 1S 0.00008 0.03979 0.07049 -0.04067 0.09370 106 2S 0.00012 0.00520 0.01517 -0.00876 0.03607 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 1 1 C 1S 0.05624 0.00479 0.06180 -0.02902 0.00819 2 2S -0.11641 -0.01026 -0.12993 0.05751 -0.01418 3 2PX 0.13643 0.20002 0.08282 -0.10274 -0.15401 4 2PY 0.13945 -0.10377 -0.06512 0.02292 -0.22436 5 2PZ 0.00524 -0.02179 0.00182 0.06830 -0.02152 6 3S -0.09320 -0.01652 -0.11753 0.09074 -0.02048 7 3PX 0.05175 0.06984 0.05226 -0.01960 -0.05799 8 3PY 0.03490 -0.03247 -0.02401 0.00312 -0.08181 9 3PZ -0.00016 -0.00618 0.00155 0.03028 -0.00838 10 4XX 0.00312 -0.00260 -0.00505 0.00384 -0.00088 11 4YY -0.00407 -0.00195 0.00928 -0.00362 0.00341 12 4ZZ 0.00442 -0.00020 0.00407 -0.00302 0.00086 13 4XY 0.00665 -0.00155 0.00956 -0.00952 -0.00234 14 4XZ 0.00086 0.00043 0.00381 0.00150 -0.00069 15 4YZ -0.00218 -0.00088 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0.36355 11 4YY 0.13565 -0.13645 -0.29275 -0.50963 -0.49393 12 4ZZ 0.39240 0.27612 -0.15090 -0.06866 0.33071 13 4XY -0.16972 -0.45917 0.09777 0.50806 -0.63138 14 4XZ 0.11271 0.08339 -0.08959 0.01941 -0.07730 15 4YZ 0.01788 0.14829 0.00404 -0.07905 -0.07709 16 2 C 1S -0.05506 0.02917 -0.02167 -0.00171 -0.06892 17 2S -0.25903 -0.14801 0.12170 -0.12392 0.12092 18 2PX 0.12373 -0.40751 0.20002 -0.30911 0.09487 19 2PY -0.12471 0.32704 0.02924 0.35809 0.04429 20 2PZ 0.01395 -0.00149 0.02692 0.01025 0.01967 21 3S 2.80594 -1.17353 0.94700 -0.19890 2.16182 22 3PX 1.68101 -0.58119 0.38102 -0.92191 0.91654 23 3PY 0.31015 0.23202 -0.46189 1.51668 0.72020 24 3PZ 0.16344 -0.06145 0.01670 0.13975 0.13621 25 4XX 0.48032 -0.20579 0.52542 -0.62861 -0.36395 26 4YY -0.13550 -0.13676 -0.29275 0.50931 0.49430 27 4ZZ -0.39234 0.27622 -0.15099 0.06865 -0.33069 28 4XY -0.16986 0.45933 -0.09820 0.50852 -0.63102 29 4XZ 0.11262 -0.08322 0.08957 0.01956 -0.07733 30 4YZ -0.01785 0.14825 0.00399 0.07900 0.07722 31 3 C 1S 0.05984 -0.05417 -0.01270 -0.00388 0.04817 32 2S 0.07973 0.15250 -0.01960 0.19186 -0.07417 33 2PX 0.15924 -0.29347 0.30355 -0.41225 0.17712 34 2PY -0.20629 0.20724 -0.06054 0.18937 -0.08334 35 2PZ -0.00650 0.00997 0.01992 -0.01453 0.00176 36 3S -3.00352 1.35297 -0.15994 0.73234 -1.78491 37 3PX 0.05436 -0.58162 1.00600 -1.43734 -0.17003 38 3PY -1.22215 0.56783 -0.00273 0.05665 -0.85175 39 3PZ -0.16906 0.05271 0.07940 -0.22492 -0.09929 40 4XX -0.21563 0.68278 0.29656 0.13833 -0.62310 41 4YY -0.23367 -0.34903 -0.40796 0.04584 0.50563 42 4ZZ 0.39464 -0.41663 -0.00545 -0.09939 0.22901 43 4XY 0.03743 -0.42132 0.68174 -0.68654 -0.05413 44 4XZ 0.00396 -0.05536 0.10110 -0.02803 -0.13912 45 4YZ -0.10770 -0.00877 -0.01544 -0.08051 0.01794 46 4 C 1S 0.01121 0.01254 0.04065 0.00200 -0.04643 47 2S -0.19403 -0.01803 -0.10957 0.00237 -0.02305 48 2PX -0.11372 0.07548 0.20463 -0.12042 -0.13442 49 2PY -0.23108 0.09804 0.09650 -0.14948 -0.06513 50 2PZ 0.03774 0.01890 0.03745 0.00369 -0.02638 51 3S 0.75360 -0.15684 -0.76877 0.22436 1.45182 52 3PX -0.72072 0.11426 0.38355 -0.52946 -0.40319 53 3PY -0.60599 -0.11558 0.26325 -0.77390 0.05128 54 3PZ -0.04547 -0.12854 0.08959 0.06959 -0.15594 55 4XX 0.56005 0.09453 -0.19141 0.36846 -0.01777 56 4YY -0.60192 -0.15984 0.08225 -0.36396 0.06001 57 4ZZ 0.13239 0.12313 0.19635 0.02657 -0.16520 58 4XY 0.09321 -0.16161 -0.33476 0.12371 0.36788 59 4XZ 0.09067 -0.11280 -0.17928 0.07477 0.03779 60 4YZ 0.25724 -0.15987 -0.04722 0.14808 -0.00302 61 5 C 1S -0.01123 0.01256 0.04065 -0.00199 0.04644 62 2S 0.19406 -0.01805 -0.10955 -0.00240 0.02303 63 2PX 0.11358 0.07546 0.20462 0.12037 0.13440 64 2PY -0.23111 -0.09802 -0.09665 -0.14951 -0.06517 65 2PZ 0.03776 -0.01892 -0.03741 0.00370 -0.02636 66 3S -0.75335 -0.15710 -0.76875 -0.22436 -1.45186 67 3PX 0.72038 0.11423 0.38361 0.52916 0.40323 68 3PY -0.60615 0.11570 -0.26363 -0.77410 0.05111 69 3PZ -0.04544 0.12852 -0.08950 0.06974 -0.15599 70 4XX -0.55990 0.09467 -0.19141 -0.36839 0.01797 71 4YY 0.60181 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0.01784 0.10161 0.15714 0.15352 0.11867 4 2PY -0.03941 0.14693 0.06949 0.10591 -0.06545 5 2PZ -0.00564 0.00247 -0.00429 -0.00539 -0.02455 6 3S 0.60030 0.35684 -0.90300 -0.74389 -1.74762 7 3PX -0.03711 -0.03803 -0.24613 -0.23498 -0.34926 8 3PY 0.01698 -0.14293 -0.04478 -0.03072 0.16195 9 3PZ 0.00813 0.00064 0.03343 0.02568 0.04600 10 4XX -1.07703 -0.45062 0.82017 0.45168 1.00426 11 4YY -0.95436 -0.63179 0.64979 0.35869 1.15926 12 4ZZ -1.03960 -0.56856 0.73401 0.30073 0.90400 13 4XY 0.00672 0.05380 0.07803 0.12361 0.10721 14 4XZ 0.00892 0.00125 -0.00381 -0.01386 0.00877 15 4YZ 0.01475 -0.01806 -0.01870 -0.00942 0.02278 16 2 C 1S -0.26885 0.14342 0.19140 0.08641 -0.24384 17 2S 1.78591 -0.95088 -1.03591 -0.44244 1.42769 18 2PX 0.01784 -0.10152 0.15714 0.15343 -0.11879 19 2PY 0.03942 0.14694 -0.06958 -0.10601 -0.06535 20 2PZ 0.00564 0.00248 0.00427 0.00535 -0.02453 21 3S 0.60018 -0.35711 -0.90271 -0.74290 1.74813 22 3PX -0.03716 0.03794 -0.24599 -0.23479 0.34953 23 3PY -0.01701 -0.14293 0.04498 0.03089 0.16183 24 3PZ -0.00814 0.00067 -0.03339 -0.02563 0.04598 25 4XX -1.07700 0.45097 0.82005 0.45102 -1.00445 26 4YY -0.95430 0.63203 0.64973 0.35806 -1.15954 27 4ZZ -1.03955 0.56885 0.73388 0.30019 -0.90418 28 4XY -0.00666 0.05385 -0.07812 -0.12359 0.10722 29 4XZ -0.00891 0.00128 0.00378 0.01384 0.00877 30 4YZ 0.01475 0.01805 -0.01870 -0.00940 -0.02278 31 3 C 1S -0.16087 0.29553 -0.13847 -0.26720 0.05318 32 2S 1.13898 -1.82629 0.78123 1.55320 -0.20509 33 2PX -0.08434 0.01643 0.17215 0.03276 -0.17192 34 2PY 0.06927 0.04814 -0.06426 -0.14179 0.07200 35 2PZ 0.00122 0.00953 0.00280 -0.01216 -0.01317 36 3S 0.21853 -0.92579 0.64618 1.75728 -0.49722 37 3PX -0.00097 0.00705 -0.23902 0.07682 0.29164 38 3PY -0.06469 -0.08793 0.13445 0.38670 -0.17313 39 3PZ 0.01155 -0.00379 0.01990 0.05666 0.02446 40 4XX -0.56041 1.14340 -0.54858 -1.27938 0.26121 41 4YY -0.63411 1.14068 -0.56505 -1.03618 0.20665 42 4ZZ -0.62104 1.14571 -0.50525 -1.00089 0.17303 43 4XY -0.02984 -0.02957 0.16089 0.00760 -0.14300 44 4XZ 0.00874 0.00427 0.01759 -0.02204 -0.01272 45 4YZ 0.00425 0.00611 0.02704 -0.01574 0.00511 46 4 C 1S -0.10920 0.10169 -0.26803 0.21117 0.25152 47 2S 0.65506 -0.47919 1.46603 -1.14517 -1.35248 48 2PX -0.04870 0.05338 0.01454 -0.09649 -0.02197 49 2PY 0.00695 0.06338 0.02079 -0.03422 0.06107 50 2PZ -0.00103 0.02264 -0.00843 -0.00722 -0.01440 51 3S 0.37514 -0.49106 1.04356 -1.31539 -1.70424 52 3PX 0.07372 -0.07361 0.01535 0.23968 0.01028 53 3PY -0.07786 -0.08855 -0.09990 0.06721 -0.11137 54 3PZ -0.06350 -0.06805 0.03003 -0.05083 0.00412 55 4XX -0.37984 0.24172 -0.99030 0.92820 0.91045 56 4YY -0.36669 0.38533 -0.88892 0.76226 1.07982 57 4ZZ -0.42391 0.39028 -1.04290 0.77974 0.93616 58 4XY 0.04470 -0.08142 0.02235 0.11036 0.00121 59 4XZ 0.01355 -0.02402 0.01692 0.03966 -0.00473 60 4YZ -0.00639 -0.02839 -0.02393 0.06213 -0.05244 61 5 C 1S -0.10922 -0.10174 -0.26802 0.21102 -0.25164 62 2S 0.65513 0.47943 1.46604 -1.14431 1.35312 63 2PX -0.04871 -0.05336 0.01455 -0.09647 0.02205 64 2PY -0.00693 0.06339 -0.02082 0.03428 0.06105 65 2PZ 0.00102 0.02265 0.00841 0.00719 -0.01441 66 3S 0.37529 0.49127 1.04328 -1.31450 1.70508 67 3PX 0.07369 0.07359 0.01549 0.23967 -0.01047 68 3PY 0.07783 -0.08855 0.10000 -0.06729 -0.11132 69 3PZ 0.06352 -0.06809 -0.02999 0.05084 0.00412 70 4XX -0.37990 -0.24193 -0.99031 0.92759 -0.91098 71 4YY -0.36673 -0.38543 -0.88887 0.76168 -1.08026 72 4ZZ -0.42397 -0.39047 -1.04286 0.77918 -0.93662 73 4XY -0.04470 -0.08149 -0.02229 -0.11044 0.00120 74 4XZ -0.01354 -0.02400 -0.01691 -0.03962 -0.00468 75 4YZ -0.00638 0.02839 -0.02393 0.06216 0.05239 76 6 C 1S -0.16090 -0.29556 -0.13839 -0.26722 -0.05301 77 2S 1.13917 1.82643 0.78073 1.55324 0.20416 78 2PX -0.08436 -0.01636 0.17217 0.03292 0.17193 79 2PY -0.06923 0.04818 0.06418 0.14182 0.07185 80 2PZ -0.00121 0.00952 -0.00282 0.01212 -0.01320 81 3S 0.21850 0.92593 0.64615 1.75751 0.49603 82 3PX -0.00096 -0.00713 -0.23906 0.07652 -0.29175 83 3PY 0.06475 -0.08795 -0.13446 -0.38684 -0.17271 84 3PZ -0.01154 -0.00377 -0.01990 -0.05658 0.02453 85 4XX -0.56051 -1.14354 -0.54835 -1.27948 -0.26050 86 4YY -0.63424 -1.14076 -0.56465 -1.03624 -0.20593 87 4ZZ -0.62115 -1.14580 -0.50496 -1.00093 -0.17242 88 4XY 0.02981 -0.02961 -0.16089 -0.00758 -0.14298 89 4XZ -0.00875 0.00426 -0.01756 0.02203 -0.01269 90 4YZ 0.00425 -0.00609 0.02707 -0.01574 -0.00509 91 7 H 1S 0.12415 0.05410 -0.07379 -0.03070 -0.07092 92 2S -0.23412 -0.08887 0.08399 0.04327 0.13599 93 8 H 1S 0.12414 -0.05413 -0.07378 -0.03066 0.07094 94 2S -0.23413 0.08892 0.08402 0.04319 -0.13599 95 9 H 1S 0.08172 -0.12136 0.07268 0.07889 -0.02870 96 2S -0.14573 0.20299 -0.08894 -0.14042 0.00945 97 10 H 1S 0.06053 -0.02621 0.09166 -0.00659 -0.01736 98 2S -0.11493 0.19252 -0.31353 0.20063 0.29507 99 11 H 1S 0.02633 0.02696 0.07569 -0.03951 0.02454 100 2S -0.16208 -0.09954 -0.26462 0.15513 -0.27036 101 12 H 1S 0.08173 0.12136 0.07265 0.07890 0.02864 102 2S -0.14578 -0.20301 -0.08887 -0.14040 -0.00938 103 13 H 1S 0.06053 0.02622 0.09168 -0.00658 0.01737 104 2S -0.11493 -0.19259 -0.31349 0.20047 -0.29518 105 14 H 1S 0.02633 -0.02694 0.07570 -0.03954 -0.02453 106 2S -0.16207 0.09948 -0.26459 0.15532 0.27025 106 V Eigenvalues -- 4.62031 1 1 C 1S 0.20043 2 2S -1.05630 3 2PX 0.16021 4 2PY -0.02022 5 2PZ -0.00738 6 3S -2.26671 7 3PX -0.67341 8 3PY 0.40437 9 3PZ 0.07402 10 4XX 0.85271 11 4YY 1.00356 12 4ZZ 0.70190 13 4XY 0.15706 14 4XZ 0.00581 15 4YZ 0.03657 16 2 C 1S -0.20042 17 2S 1.05627 18 2PX -0.16020 19 2PY -0.02016 20 2PZ -0.00736 21 3S 2.26661 22 3PX 0.67347 23 3PY 0.40410 24 3PZ 0.07397 25 4XX -0.85258 26 4YY -1.00361 27 4ZZ -0.70186 28 4XY 0.15699 29 4XZ 0.00583 30 4YZ -0.03661 31 3 C 1S 0.16906 32 2S -0.92141 33 2PX -0.08597 34 2PY 0.12304 35 2PZ 0.00990 36 3S -2.13747 37 3PX -0.06501 38 3PY -0.63130 39 3PZ -0.06445 40 4XX 0.95363 41 4YY 0.66617 42 4ZZ 0.59254 43 4XY -0.01998 44 4XZ 0.05757 45 4YZ -0.00376 46 4 C 1S -0.25036 47 2S 1.24741 48 2PX 0.06455 49 2PY -0.01951 50 2PZ 0.04235 51 3S 2.67244 52 3PX 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0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00955 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70647 49 2PY 0.69335 50 2PZ 0.70841 51 3S 0.59897 52 3PX 0.30007 53 3PY 0.25677 54 3PZ 0.33748 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00529 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70647 64 2PY 0.69334 65 2PZ 0.70841 66 3S 0.59897 67 3PX 0.30010 68 3PY 0.25675 69 3PZ 0.33747 70 4XX 0.00061 71 4YY -0.00259 72 4ZZ 0.00641 73 4XY 0.00979 74 4XZ 0.00713 75 4YZ 0.00529 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74660 79 2PY 0.73949 80 2PZ 0.56639 81 3S 0.52844 82 3PX 0.17775 83 3PY 0.23344 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 0.53371 92 2S 0.34368 93 8 H 1S 0.53371 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 0.53324 102 2S 0.34186 103 13 H 1S 0.52383 104 2S 0.32857 105 14 H 1S 0.52698 106 2S 0.33315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825976 0.429184 -0.031668 -0.028920 -0.030650 0.670236 2 C 0.429184 4.825988 0.670230 -0.030651 -0.028925 -0.031664 3 C -0.031668 0.670230 4.922818 0.372533 -0.028673 -0.037670 4 C -0.028920 -0.030651 0.372533 5.040179 0.362522 -0.028676 5 C -0.030650 -0.028925 -0.028673 0.362522 5.040193 0.372528 6 C 0.670236 -0.031664 -0.037670 -0.028676 0.372528 4.922812 7 H 0.361993 -0.049160 0.006189 -0.000089 0.006349 -0.049846 8 H -0.049159 0.361994 -0.049845 0.006349 -0.000089 0.006188 9 H 0.005227 -0.035666 0.361653 -0.055438 0.004288 0.000227 10 H 0.003192 -0.006257 -0.041584 0.360145 -0.035410 0.001170 11 H 0.002299 0.000788 0.003500 -0.032535 0.365529 -0.030320 12 H -0.035666 0.005227 0.000227 0.004288 -0.055439 0.361652 13 H -0.006252 0.003191 0.001170 -0.035404 0.360133 -0.041577 14 H 0.000788 0.002301 -0.030317 0.365526 -0.032532 0.003500 7 8 9 10 11 12 1 C 0.361993 -0.049159 0.005227 0.003192 0.002299 -0.035666 2 C -0.049160 0.361994 -0.035666 -0.006257 0.000788 0.005227 3 C 0.006189 -0.049845 0.361653 -0.041584 0.003500 0.000227 4 C -0.000089 0.006349 -0.055438 0.360145 -0.032535 0.004288 5 C 0.006349 -0.000089 0.004288 -0.035410 0.365529 -0.055439 6 C -0.049846 0.006188 0.000227 0.001170 -0.030320 0.361652 7 H 0.615751 -0.005757 -0.000167 0.000013 -0.000145 -0.007567 8 H -0.005757 0.615749 -0.007567 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007567 0.604646 0.002233 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002233 0.609701 -0.009100 -0.000052 11 H -0.000145 0.000009 -0.000150 -0.009100 0.600967 -0.004140 12 H -0.007567 -0.000167 0.000012 -0.000052 -0.004140 0.604647 13 H -0.000180 0.000013 -0.000052 0.006398 -0.037870 0.002232 14 H 0.000009 -0.000145 -0.004141 -0.037869 0.001297 -0.000150 13 14 1 C -0.006252 0.000788 2 C 0.003191 0.002301 3 C 0.001170 -0.030317 4 C -0.035404 0.365526 5 C 0.360133 -0.032532 6 C -0.041577 0.003500 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000052 -0.004141 10 H 0.006398 -0.037869 11 H -0.037870 0.001297 12 H 0.002232 -0.000150 13 H 0.609698 -0.009097 14 H -0.009097 0.600966 Mulliken charges: 1 1 C -0.116580 2 C -0.116581 3 C -0.118564 4 C -0.299829 5 C -0.299826 6 C -0.118561 7 H 0.122606 8 H 0.122607 9 H 0.124896 10 H 0.147602 11 H 0.139869 12 H 0.124896 13 H 0.147599 14 H 0.139864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006026 2 C 0.006027 3 C 0.006333 4 C -0.012363 5 C -0.012358 6 C 0.006335 Electronic spatial extent (au): = 510.8915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7566 ZZ= -38.5360 XY= -0.0001 XZ= 0.0000 YZ= 0.4004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0652 ZZ= -2.7142 XY= -0.0001 XZ= 0.0000 YZ= 0.4004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6509 YYY= -0.0001 ZZZ= 0.0002 XYY= 0.6957 XXY= 0.0010 XXZ= 0.0000 XZZ= 2.9716 YZZ= -0.0006 YYZ= -0.0010 XYZ= -0.4089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9469 YYYY= -298.6316 ZZZZ= -58.1580 XXXY= -0.0013 XXXZ= 0.0007 YYYX= 0.0011 YYYZ= 3.7658 ZZZX= -0.0003 ZZZY= -1.5748 XXYY= -104.0320 XXZZ= -65.0897 YYZZ= -66.6071 XXYZ= 2.9590 YYXZ= -0.0004 ZZXY= -0.0002 N-N= 2.183749513475D+02 E-N=-9.765345459456D+02 KE= 2.310711981806D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882196 2 O -10.186114 15.887969 3 O -10.180666 15.878458 4 O -10.180662 15.878903 5 O -10.178190 15.878756 6 O -10.177869 15.886298 7 O -0.830329 1.424505 8 O -0.735715 1.479375 9 O -0.735376 1.570461 10 O -0.612212 1.435778 11 O -0.584457 1.399982 12 O -0.500035 0.935351 13 O -0.478328 1.209593 14 O -0.440850 1.000924 15 O -0.418725 1.378057 16 O -0.408697 1.207503 17 O -0.383868 1.202982 18 O -0.363577 1.065308 19 O -0.329087 1.375281 20 O -0.311830 1.341022 21 O -0.300705 1.026254 22 O -0.203252 1.190643 23 V -0.017219 1.267667 24 V 0.088380 1.113836 25 V 0.097547 1.113507 26 V 0.134133 0.915323 27 V 0.137012 1.050536 28 V 0.149961 1.000497 29 V 0.168569 1.265957 30 V 0.174846 1.226520 31 V 0.194420 1.177174 32 V 0.215999 1.086215 33 V 0.236923 1.438281 34 V 0.262675 1.660715 35 V 0.266451 1.448169 36 V 0.347016 1.431906 37 V 0.425223 1.886465 38 V 0.487097 1.512827 39 V 0.501615 1.713175 40 V 0.528902 1.953647 41 V 0.547215 1.768984 42 V 0.584236 2.162200 43 V 0.588217 1.974522 44 V 0.608534 2.151887 45 V 0.610804 2.059651 46 V 0.637006 2.108719 47 V 0.648269 2.478404 48 V 0.656114 2.009344 49 V 0.660843 2.312202 50 V 0.716893 2.238948 51 V 0.732903 2.198496 52 V 0.767234 2.558148 53 V 0.832932 2.604865 54 V 0.852450 2.738860 55 V 0.856918 2.494051 56 V 0.867469 2.719488 57 V 0.876741 2.633469 58 V 0.907077 2.702646 59 V 0.910162 2.464758 60 V 0.938461 2.609126 61 V 0.944787 2.675812 62 V 0.968015 2.497582 63 V 1.046914 2.081528 64 V 1.061021 2.260909 65 V 1.076307 2.200263 66 V 1.168264 2.278613 67 V 1.235492 2.286619 68 V 1.347835 2.475601 69 V 1.365514 2.406397 70 V 1.411417 2.460082 71 V 1.495084 2.629121 72 V 1.515409 2.709087 73 V 1.583216 2.714425 74 V 1.620716 2.786914 75 V 1.724165 3.066747 76 V 1.752655 2.802875 77 V 1.851445 3.071502 78 V 1.872393 3.152872 79 V 1.875342 3.142568 80 V 1.932603 3.326750 81 V 1.962228 3.505142 82 V 2.009100 3.468138 83 V 2.042856 3.295291 84 V 2.063947 3.407165 85 V 2.166082 3.491575 86 V 2.196690 3.570205 87 V 2.218158 3.541219 88 V 2.239639 3.489088 89 V 2.338420 3.661999 90 V 2.361800 3.714644 91 V 2.394790 3.749206 92 V 2.512832 3.905880 93 V 2.539962 4.147498 94 V 2.567595 3.887538 95 V 2.618648 4.105426 96 V 2.678627 4.283465 97 V 2.691525 4.611969 98 V 2.749292 4.433986 99 V 2.960321 4.843808 100 V 3.200460 4.950069 101 V 4.094931 10.158879 102 V 4.165706 10.207421 103 V 4.171299 10.224791 104 V 4.363699 10.191201 105 V 4.390789 10.253016 106 V 4.620307 10.358490 Total kinetic energy from orbitals= 2.310711981806D+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 -0.001086514 -0.000044731 -0.001523409 2 6 -0.001084491 0.000044906 0.001523708 3 6 0.001478488 -0.004609438 0.003884587 4 6 -0.008388637 -0.000003999 -0.004644025 5 6 -0.008391557 0.000002283 0.004632705 6 6 0.001479041 0.004611608 -0.003883743 7 1 -0.001295439 0.003292670 0.000441856 8 1 -0.001293908 -0.003292587 -0.000438619 9 1 0.004408923 -0.001345359 -0.000321802 10 1 0.000437871 0.000077238 0.005055237 11 1 0.004445771 -0.002283267 0.004571022 12 1 0.004407952 0.001343854 0.000316924 13 1 0.000439321 -0.000077745 -0.005048947 14 1 0.004443178 0.002284567 -0.004565495 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391557 RMS 0.003377492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006607581 RMS 0.002401318 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 --- 0.05796 0.09483 0.09545 0.09665 0.12226 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27759 0.31024 0.31653 Eigenvalues --- 0.32383 0.32384 0.32891 0.32892 0.35139 Eigenvalues --- 0.35139 0.35176 0.35176 0.35490 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-2.16594404D-03 EMin= 5.33829742D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02476901 RMS(Int)= 0.00052263 Iteration 2 RMS(Cart)= 0.00054288 RMS(Int)= 0.00025655 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76785 0.00396 0.00000 0.01209 0.01217 2.78002 R2 2.53656 -0.00178 0.00000 -0.00274 -0.00267 2.53389 R3 2.05450 0.00025 0.00000 0.00070 0.00070 2.05520 R4 2.53655 -0.00178 0.00000 -0.00273 -0.00266 2.53389 R5 2.05450 0.00025 0.00000 0.00070 0.00070 2.05520 R6 2.83797 0.00595 0.00000 0.01766 0.01766 2.85562 R7 2.05390 0.00117 0.00000 0.00331 0.00331 2.05720 R8 2.91152 0.00328 0.00000 0.01012 0.00994 2.92145 R9 2.10149 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R10 2.09242 -0.00660 0.00000 -0.01994 -0.01994 2.07247 R11 2.83797 0.00595 0.00000 0.01765 0.01765 2.85562 R12 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R13 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R14 2.05390 0.00117 0.00000 0.00330 0.00330 2.05720 A1 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A2 2.04195 0.00275 0.00000 0.01948 0.01934 2.06129 A3 2.13624 -0.00442 0.00000 -0.02476 -0.02489 2.11134 A4 2.10500 0.00167 0.00000 0.00534 0.00522 2.11023 A5 2.04194 0.00275 0.00000 0.01948 0.01934 2.06128 A6 2.13624 -0.00442 0.00000 -0.02476 -0.02489 2.11135 A7 2.12764 -0.00197 0.00000 -0.01437 -0.01465 2.11299 A8 2.13629 -0.00352 0.00000 -0.02115 -0.02130 2.11499 A9 2.01880 0.00547 0.00000 0.03442 0.03419 2.05299 A10 1.97856 0.00002 0.00000 -0.00626 -0.00679 1.97177 A11 1.88450 0.00056 0.00000 0.00741 0.00775 1.89226 A12 1.92594 -0.00071 0.00000 -0.00318 -0.00318 1.92276 A13 1.91217 0.00014 0.00000 0.00593 0.00591 1.91808 A14 1.90958 0.00067 0.00000 0.00594 0.00624 1.91582 A15 1.84840 -0.00073 0.00000 -0.01005 -0.01012 1.83828 A16 1.97855 0.00002 0.00000 -0.00626 -0.00679 1.97176 A17 1.90954 0.00067 0.00000 0.00596 0.00626 1.91579 A18 1.91222 0.00014 0.00000 0.00592 0.00591 1.91813 A19 1.92590 -0.00071 0.00000 -0.00317 -0.00316 1.92274 A20 1.88455 0.00056 0.00000 0.00739 0.00773 1.89228 A21 1.84839 -0.00073 0.00000 -0.01005 -0.01012 1.83827 A22 2.12767 -0.00197 0.00000 -0.01437 -0.01466 2.11301 A23 2.13628 -0.00352 0.00000 -0.02115 -0.02130 2.11498 A24 2.01879 0.00547 0.00000 0.03443 0.03419 2.05298 D1 0.18620 0.00064 0.00000 0.02383 0.02410 0.21030 D2 -2.95300 -0.00003 0.00000 -0.00558 -0.00561 -2.95860 D3 -2.95311 -0.00003 0.00000 -0.00555 -0.00557 -2.95868 D4 0.19087 -0.00069 0.00000 -0.03496 -0.03528 0.15560 D5 0.02711 -0.00014 0.00000 -0.00069 -0.00081 0.02630 D6 3.13520 -0.00079 0.00000 -0.04123 -0.04047 3.09473 D7 -3.11688 0.00058 0.00000 0.03038 0.02977 -3.08711 D8 -0.00879 -0.00008 0.00000 -0.01016 -0.00989 -0.01868 D9 0.02736 -0.00014 0.00000 -0.00083 -0.00095 0.02640 D10 3.13546 -0.00079 0.00000 -0.04134 -0.04059 3.09487 D11 -3.11676 0.00057 0.00000 0.03027 0.02967 -3.08709 D12 -0.00866 -0.00008 0.00000 -0.01024 -0.00997 -0.01862 D13 -0.40899 -0.00058 0.00000 -0.03972 -0.03967 -0.44865 D14 1.71280 0.00001 0.00000 -0.03103 -0.03111 1.68170 D15 -2.55775 -0.00093 0.00000 -0.04054 -0.04053 -2.59828 D16 2.76398 0.00019 0.00000 -0.00084 -0.00043 2.76355 D17 -1.39742 0.00078 0.00000 0.00785 0.00813 -1.38929 D18 0.61522 -0.00016 0.00000 -0.00166 -0.00129 0.61393 D19 0.57011 0.00121 0.00000 0.05998 0.06026 0.63037 D20 2.72777 0.00081 0.00000 0.05589 0.05601 2.78378 D21 -1.53619 0.00039 0.00000 0.05050 0.05072 -1.48547 D22 -1.53611 0.00038 0.00000 0.05047 0.05069 -1.48542 D23 0.62155 -0.00002 0.00000 0.04638 0.04645 0.66799 D24 2.64077 -0.00044 0.00000 0.04100 0.04116 2.68193 D25 2.72786 0.00081 0.00000 0.05586 0.05598 2.78384 D26 -1.39768 0.00040 0.00000 0.05177 0.05174 -1.34594 D27 0.62155 -0.00002 0.00000 0.04639 0.04645 0.66800 D28 -0.40875 -0.00058 0.00000 -0.03986 -0.03980 -0.44855 D29 2.76423 0.00019 0.00000 -0.00095 -0.00054 2.76369 D30 -2.55742 -0.00093 0.00000 -0.04071 -0.04070 -2.59811 D31 0.61556 -0.00017 0.00000 -0.00180 -0.00144 0.61412 D32 1.71313 0.00001 0.00000 -0.03119 -0.03127 1.68187 D33 -1.39708 0.00077 0.00000 0.00772 0.00799 -1.38908 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.089438 0.001800 NO RMS Displacement 0.024903 0.001200 NO Predicted change in Energy=-1.133489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260840 0.729142 -0.098646 2 6 0 1.261104 -0.728692 0.098637 3 6 0 0.117110 -1.427606 0.071364 4 6 0 -1.205742 -0.747897 -0.196172 5 6 0 -1.206028 0.747466 0.196131 6 6 0 0.116595 1.427644 -0.071326 7 1 0 2.217193 1.226997 -0.241216 8 1 0 2.217638 -1.226191 0.241244 9 1 0 0.116195 -2.511403 0.173773 10 1 0 -1.442139 -0.854881 -1.269194 11 1 0 -2.013152 1.269330 -0.332051 12 1 0 0.115304 2.511454 -0.173606 13 1 0 -1.442587 0.854417 1.269120 14 1 0 -2.012739 -1.270068 0.331897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471123 0.000000 3 C 2.447159 1.340876 0.000000 4 C 2.876662 2.484474 1.511130 0.000000 5 C 2.484485 2.876680 2.548960 1.545967 0.000000 6 C 1.340876 2.447157 2.858814 2.548949 1.511128 7 H 1.087565 2.203254 3.399261 3.952052 3.484202 8 H 2.203251 1.087565 2.116990 3.484196 3.952068 9 H 3.447543 2.120028 1.088625 2.234799 3.516959 10 H 3.344460 3.032229 2.134565 1.103949 2.184134 11 H 3.326455 3.859837 3.460379 2.177058 1.096708 12 H 2.120025 3.447538 3.946670 3.516965 2.234788 13 H 3.032325 3.344579 3.012457 2.184167 1.103949 14 H 3.859861 3.326492 2.151500 1.096706 2.177075 6 7 8 9 10 6 C 0.000000 7 H 2.116987 0.000000 8 H 3.399253 2.500179 0.000000 9 H 3.946665 4.308368 2.464220 0.000000 10 H 3.012385 4.333782 3.976589 2.693441 0.000000 11 H 2.151480 4.231532 4.945288 4.368515 2.390934 12 H 1.088625 2.464211 4.308351 5.034854 3.867577 13 H 2.134580 3.976672 4.333901 3.867600 3.060185 14 H 3.460391 4.945313 4.231575 2.469469 1.749702 11 12 13 14 11 H 0.000000 12 H 2.469474 0.000000 13 H 1.749699 2.693372 0.000000 14 H 2.624761 4.368525 2.391003 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 -1.264921 0.730022 0.092356 2 6 0 -1.265251 -0.729462 -0.092327 3 6 0 -0.121287 -1.428164 -0.059030 4 6 0 1.201597 -0.746227 0.202610 5 6 0 1.201944 0.745691 -0.202597 6 6 0 -0.120646 1.428213 0.058990 7 1 0 -2.221251 1.229132 0.230631 8 1 0 -2.221808 -1.228132 -0.230619 9 1 0 -0.120421 -2.512805 -0.152073 10 1 0 1.438004 -0.843948 1.276512 11 1 0 2.009098 1.272064 0.321048 12 1 0 -0.119307 2.512865 0.151903 13 1 0 1.438495 0.843359 -1.276472 14 1 0 2.008566 -1.272975 -0.320939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298080 5.0254965 2.6431761 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 218.1147849471 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001400 -0.000003 0.000024 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=17066812. 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) = -233.418609946 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 0.001300250 -0.002736437 0.001182927 2 6 0.001299606 0.002736122 -0.001181786 3 6 -0.001759047 -0.000969428 0.000029600 4 6 -0.000713561 0.000862194 -0.000509736 5 6 -0.000714767 -0.000861977 0.000506060 6 6 -0.001758859 0.000971003 -0.000026800 7 1 -0.000187814 0.000492200 -0.000200856 8 1 -0.000187818 -0.000492403 0.000201060 9 1 0.000939683 0.000384262 0.000530426 10 1 0.000786040 0.000555550 0.000215748 11 1 -0.000365635 -0.000378087 -0.000022974 12 1 0.000939739 -0.000384184 -0.000533424 13 1 0.000787602 -0.000556762 -0.000214850 14 1 -0.000365419 0.000377948 0.000024605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736437 RMS 0.000951332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053128 RMS 0.000495999 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=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5643D-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 0.03715 0.03920 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09752 0.12182 Eigenvalues --- 0.13967 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28123 0.30902 0.31015 Eigenvalues --- 0.32241 0.32383 0.32891 0.33081 0.35137 Eigenvalues --- 0.35139 0.35176 0.35193 0.37443 0.53755 Eigenvalues --- 0.56295 RFO step: Lambda=-2.36408363D-04 EMin= 5.05318516D-03 Quartic linear search produced a step of 0.10554. Iteration 1 RMS(Cart)= 0.02036068 RMS(Int)= 0.00023707 Iteration 2 RMS(Cart)= 0.00026463 RMS(Int)= 0.00007434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78002 -0.00205 0.00128 -0.00560 -0.00425 2.77577 R2 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00007 0.00026 0.00034 2.05553 R4 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00007 0.00026 0.00034 2.05553 R6 2.85562 0.00044 0.00186 0.00087 0.00271 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92145 -0.00141 0.00105 -0.00659 -0.00562 2.91583 R9 2.08616 -0.00043 -0.00162 -0.00125 -0.00287 2.08329 R10 2.07247 0.00010 -0.00210 0.00062 -0.00149 2.07099 R11 2.85562 0.00044 0.00186 0.00087 0.00271 2.85833 R12 2.07248 0.00010 -0.00211 0.00062 -0.00149 2.07099 R13 2.08616 -0.00043 -0.00162 -0.00125 -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 2.06129 0.00058 0.00204 0.00423 0.00628 2.06756 A3 2.11134 -0.00052 -0.00263 -0.00271 -0.00533 2.10601 A4 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A5 2.06128 0.00058 0.00204 0.00423 0.00628 2.06756 A6 2.11135 -0.00052 -0.00263 -0.00271 -0.00534 2.10601 A7 2.11299 0.00010 -0.00155 -0.00218 -0.00388 2.10911 A8 2.11499 -0.00108 -0.00225 -0.00562 -0.00782 2.10717 A9 2.05299 0.00099 0.00361 0.00777 0.01141 2.06440 A10 1.97177 -0.00007 -0.00072 -0.00596 -0.00697 1.96480 A11 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A12 1.92276 0.00034 -0.00034 0.00652 0.00626 1.92902 A13 1.91808 -0.00011 0.00062 -0.00207 -0.00142 1.91667 A14 1.91582 -0.00041 0.00066 -0.00195 -0.00116 1.91466 A15 1.83828 0.00028 -0.00107 0.00587 0.00476 1.84303 A16 1.97176 -0.00007 -0.00072 -0.00595 -0.00697 1.96479 A17 1.91579 -0.00041 0.00066 -0.00194 -0.00115 1.91465 A18 1.91813 -0.00011 0.00062 -0.00209 -0.00144 1.91669 A19 1.92274 0.00034 -0.00033 0.00654 0.00628 1.92902 A20 1.89228 0.00000 0.00082 -0.00160 -0.00071 1.89157 A21 1.83827 0.00028 -0.00107 0.00587 0.00476 1.84303 A22 2.11301 0.00009 -0.00155 -0.00219 -0.00389 2.10912 A23 2.11498 -0.00108 -0.00225 -0.00562 -0.00782 2.10716 A24 2.05298 0.00099 0.00361 0.00778 0.01142 2.06440 D1 0.21030 -0.00020 0.00254 -0.00012 0.00243 0.21273 D2 -2.95860 -0.00001 -0.00059 0.00895 0.00836 -2.95025 D3 -2.95868 -0.00001 -0.00059 0.00900 0.00841 -2.95027 D4 0.15560 0.00017 -0.00372 0.01807 0.01434 0.16994 D5 0.02630 0.00010 -0.00009 0.00958 0.00947 0.03577 D6 3.09473 0.00021 -0.00427 0.00950 0.00533 3.10006 D7 -3.08711 -0.00011 0.00314 0.00009 0.00317 -3.08394 D8 -0.01868 0.00000 -0.00104 0.00001 -0.00097 -0.01965 D9 0.02640 0.00010 -0.00010 0.00954 0.00941 0.03581 D10 3.09487 0.00021 -0.00428 0.00942 0.00524 3.10011 D11 -3.08709 -0.00011 0.00313 0.00010 0.00316 -3.08393 D12 -0.01862 0.00000 -0.00105 -0.00002 -0.00101 -0.01963 D13 -0.44865 -0.00024 -0.00419 -0.02727 -0.03144 -0.48009 D14 1.68170 -0.00042 -0.00328 -0.03495 -0.03826 1.64343 D15 -2.59828 0.00010 -0.00428 -0.02534 -0.02958 -2.62786 D16 2.76355 -0.00026 -0.00005 -0.02663 -0.02660 2.73695 D17 -1.38929 -0.00044 0.00086 -0.03431 -0.03343 -1.42271 D18 0.61393 0.00008 -0.00014 -0.02470 -0.02475 0.58918 D19 0.63037 0.00007 0.00636 0.03366 0.04003 0.67040 D20 2.78378 0.00015 0.00591 0.03648 0.04238 2.82616 D21 -1.48547 0.00019 0.00535 0.04126 0.04665 -1.43883 D22 -1.48542 0.00019 0.00535 0.04123 0.04661 -1.43881 D23 0.66799 0.00027 0.00490 0.04405 0.04896 0.71695 D24 2.68193 0.00031 0.00434 0.04883 0.05323 2.73515 D25 2.78384 0.00014 0.00591 0.03644 0.04234 2.82618 D26 -1.34594 0.00022 0.00546 0.03926 0.04469 -1.30124 D27 0.66800 0.00027 0.00490 0.04404 0.04896 0.71696 D28 -0.44855 -0.00024 -0.00420 -0.02732 -0.03150 -0.48005 D29 2.76369 -0.00026 -0.00006 -0.02671 -0.02669 2.73700 D30 -2.59811 0.00010 -0.00430 -0.02542 -0.02968 -2.62779 D31 0.61412 0.00008 -0.00015 -0.02481 -0.02487 0.58925 D32 1.68187 -0.00042 -0.00330 -0.03503 -0.03836 1.64350 D33 -1.38908 -0.00044 0.00084 -0.03442 -0.03356 -1.42264 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066922 0.001800 NO RMS Displacement 0.020405 0.001200 NO Predicted change in Energy=-1.313771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257795 0.727251 -0.104075 2 6 0 1.258056 -0.726796 0.104109 3 6 0 0.112678 -1.425772 0.080601 4 6 0 -1.206376 -0.743536 -0.206615 5 6 0 -1.206659 0.743107 0.206564 6 6 0 0.112166 1.425814 -0.080581 7 1 0 2.210522 1.229090 -0.257865 8 1 0 2.210960 -1.228286 0.257938 9 1 0 0.119011 -2.507768 0.196767 10 1 0 -1.415641 -0.831656 -1.285408 11 1 0 -2.027719 1.266258 -0.296638 12 1 0 0.118117 2.507817 -0.196704 13 1 0 -1.416033 0.831180 1.285341 14 1 0 -2.027284 -1.266991 0.296519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468875 0.000000 3 C 2.445589 1.342017 0.000000 4 C 2.871563 2.484000 1.512562 0.000000 5 C 2.484005 2.871573 2.541762 1.542992 0.000000 6 C 1.342017 2.445589 2.856138 2.541755 1.512561 7 H 1.087742 2.205382 3.400559 3.945767 3.482672 8 H 2.205380 1.087742 2.115003 3.482669 3.945777 9 H 3.442773 2.116098 1.088232 2.243186 3.510796 10 H 3.312552 3.015030 2.134177 1.102430 2.179343 11 H 3.334999 3.863830 3.459861 2.173012 1.095920 12 H 2.116096 3.442772 3.943356 3.510795 2.243180 13 H 3.015068 3.312604 2.980300 2.179362 1.102430 14 H 3.863836 3.335010 2.156681 1.095919 2.173019 6 7 8 9 10 6 C 0.000000 7 H 2.115001 0.000000 8 H 3.400556 2.510927 0.000000 9 H 3.943354 4.306416 2.452972 0.000000 10 H 2.980264 4.295530 3.961246 2.713180 0.000000 11 H 2.156675 4.238582 4.949415 4.369802 2.398656 12 H 1.088233 2.452967 4.306410 5.030996 3.832724 13 H 2.134180 3.961277 4.295583 3.832744 3.061662 14 H 3.459863 4.949421 4.238597 2.481141 1.751033 11 12 13 14 11 H 0.000000 12 H 2.481143 0.000000 13 H 1.751031 2.713150 0.000000 14 H 2.601766 4.369805 2.398691 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 -1.263791 0.728449 0.094807 2 6 0 -1.263974 -0.728138 -0.094796 3 6 0 -0.118557 -1.426693 -0.062389 4 6 0 1.200465 -0.740772 0.216066 5 6 0 1.200656 0.740475 -0.216061 6 6 0 -0.118201 1.426719 0.062373 7 1 0 -2.216543 1.232158 0.242197 8 1 0 -2.216854 -1.231604 -0.242190 9 1 0 -0.124832 -2.510084 -0.164731 10 1 0 1.409756 -0.815100 1.295891 11 1 0 2.021698 1.270053 0.280405 12 1 0 -0.124210 2.510116 0.164671 13 1 0 1.410004 0.814779 -1.295878 14 1 0 2.021392 -1.270563 -0.280361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415970 5.0269939 2.6531398 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 218.2664950320 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001353 -0.000002 -0.000050 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=17066812. 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) = -233.418799442 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 0.000600356 -0.001278532 0.000246323 2 6 0.000600430 0.001278586 -0.000245855 3 6 -0.000967694 -0.000333092 -0.000303327 4 6 0.000487657 0.000201142 0.000564357 5 6 0.000487739 -0.000200953 -0.000564308 6 6 -0.000967659 0.000334102 0.000303418 7 1 -0.000010276 -0.000047106 -0.000119096 8 1 -0.000010489 0.000046975 0.000119287 9 1 -0.000000817 0.000164183 0.000297732 10 1 0.000336811 0.000336632 -0.000642300 11 1 -0.000446360 0.000177367 -0.000156403 12 1 -0.000000615 -0.000164258 -0.000298642 13 1 0.000337242 -0.000337749 0.000642070 14 1 -0.000446327 -0.000177298 0.000156742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278586 RMS 0.000479061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030102 RMS 0.000246395 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= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3844D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01474 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09774 0.12119 Eigenvalues --- 0.15942 0.15951 0.15998 0.16171 0.20718 Eigenvalues --- 0.21134 0.21999 0.28041 0.31003 0.31664 Eigenvalues --- 0.32383 0.32873 0.32891 0.34534 0.35139 Eigenvalues --- 0.35145 0.35176 0.35212 0.37844 0.53719 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53541315D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85648 -0.85648 Iteration 1 RMS(Cart)= 0.03187126 RMS(Int)= 0.00055827 Iteration 2 RMS(Cart)= 0.00063072 RMS(Int)= 0.00017932 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77577 -0.00103 -0.00364 -0.00066 -0.00414 2.77163 R2 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R3 2.05553 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R5 2.05553 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00232 -0.00237 -0.00012 2.85821 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R8 2.91583 -0.00049 -0.00481 -0.00039 -0.00537 2.91046 R9 2.08329 0.00054 -0.00246 0.00294 0.00048 2.08377 R10 2.07099 0.00049 -0.00127 0.00148 0.00021 2.07120 R11 2.85833 -0.00039 0.00232 -0.00237 -0.00012 2.85821 R12 2.07099 0.00049 -0.00128 0.00148 0.00021 2.07120 R13 2.08329 0.00054 -0.00246 0.00294 0.00048 2.08378 R14 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 A1 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A2 2.06756 0.00000 0.00538 -0.00070 0.00476 2.07232 A3 2.10601 0.00005 -0.00457 0.00158 -0.00290 2.10311 A4 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A5 2.06756 0.00000 0.00538 -0.00070 0.00476 2.07232 A6 2.10601 0.00005 -0.00457 0.00158 -0.00290 2.10311 A7 2.10911 -0.00003 -0.00332 -0.00350 -0.00722 2.10189 A8 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A9 2.06440 0.00007 0.00977 0.00011 0.01007 2.07448 A10 1.96480 0.00004 -0.00597 -0.00399 -0.01071 1.95409 A11 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A12 1.92902 0.00000 0.00536 0.00086 0.00646 1.93548 A13 1.91667 -0.00017 -0.00121 -0.00166 -0.00279 1.91388 A14 1.91466 -0.00007 -0.00100 0.00307 0.00237 1.91703 A15 1.84303 0.00017 0.00407 0.00227 0.00624 1.84928 A16 1.96479 0.00004 -0.00597 -0.00399 -0.01070 1.95409 A17 1.91465 -0.00007 -0.00098 0.00307 0.00239 1.91703 A18 1.91669 -0.00017 -0.00123 -0.00167 -0.00282 1.91387 A19 1.92902 0.00000 0.00538 0.00086 0.00647 1.93549 A20 1.89157 0.00003 -0.00061 -0.00022 -0.00069 1.89088 A21 1.84303 0.00017 0.00408 0.00227 0.00625 1.84928 A22 2.10912 -0.00003 -0.00333 -0.00350 -0.00723 2.10189 A23 2.10716 -0.00003 -0.00670 0.00360 -0.00289 2.10427 A24 2.06440 0.00007 0.00978 0.00011 0.01008 2.07448 D1 0.21273 0.00007 0.00208 0.02001 0.02200 0.23473 D2 -2.95025 0.00008 0.00716 0.01340 0.02053 -2.92972 D3 -2.95027 0.00008 0.00720 0.01339 0.02057 -2.92970 D4 0.16994 0.00009 0.01228 0.00678 0.01909 0.18903 D5 0.03577 -0.00006 0.00811 -0.00719 0.00091 0.03668 D6 3.10006 0.00002 0.00457 -0.00396 0.00068 3.10074 D7 -3.08394 -0.00007 0.00272 -0.00040 0.00227 -3.08167 D8 -0.01965 0.00002 -0.00083 0.00283 0.00204 -0.01761 D9 0.03581 -0.00006 0.00806 -0.00721 0.00083 0.03665 D10 3.10011 0.00002 0.00449 -0.00396 0.00060 3.10071 D11 -3.08393 -0.00007 0.00271 -0.00042 0.00224 -3.08169 D12 -0.01963 0.00002 -0.00086 0.00283 0.00201 -0.01763 D13 -0.48009 -0.00007 -0.02692 -0.01539 -0.04222 -0.52231 D14 1.64343 -0.00023 -0.03277 -0.02022 -0.05301 1.59042 D15 -2.62786 0.00000 -0.02534 -0.01716 -0.04235 -2.67021 D16 2.73695 -0.00014 -0.02278 -0.01873 -0.04144 2.69551 D17 -1.42271 -0.00030 -0.02863 -0.02356 -0.05223 -1.47495 D18 0.58918 -0.00008 -0.02119 -0.02049 -0.04158 0.54760 D19 0.67040 0.00012 0.03428 0.02664 0.06088 0.73128 D20 2.82616 0.00010 0.03630 0.02720 0.06344 2.88960 D21 -1.43883 0.00017 0.03995 0.03075 0.07074 -1.36809 D22 -1.43881 0.00017 0.03992 0.03075 0.07070 -1.36810 D23 0.71695 0.00014 0.04193 0.03131 0.07326 0.79022 D24 2.73515 0.00021 0.04559 0.03486 0.08056 2.81571 D25 2.82618 0.00010 0.03626 0.02720 0.06341 2.88958 D26 -1.30124 0.00007 0.03828 0.02776 0.06596 -1.23528 D27 0.71696 0.00014 0.04193 0.03131 0.07326 0.79022 D28 -0.48005 -0.00007 -0.02698 -0.01541 -0.04229 -0.52234 D29 2.73700 -0.00014 -0.02286 -0.01873 -0.04152 2.69548 D30 -2.62779 0.00000 -0.02542 -0.01718 -0.04246 -2.67026 D31 0.58925 -0.00008 -0.02130 -0.02050 -0.04169 0.54756 D32 1.64350 -0.00023 -0.03286 -0.02025 -0.05312 1.59038 D33 -1.42264 -0.00031 -0.02874 -0.02357 -0.05235 -1.47499 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.105362 0.001800 NO RMS Displacement 0.031994 0.001200 NO Predicted change in Energy=-9.194014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252052 0.724161 -0.117069 2 6 0 1.252306 -0.723699 0.117143 3 6 0 0.105712 -1.423694 0.093340 4 6 0 -1.204427 -0.737305 -0.222985 5 6 0 -1.204702 0.736880 0.222926 6 6 0 0.105202 1.423741 -0.093348 7 1 0 2.201547 1.226222 -0.289420 8 1 0 2.201973 -1.225418 0.289546 9 1 0 0.113505 -2.502994 0.229786 10 1 0 -1.372855 -0.795718 -1.311165 11 1 0 -2.045302 1.265609 -0.240883 12 1 0 0.112610 2.503039 -0.229824 13 1 0 -1.373181 0.795225 1.311103 14 1 0 -2.044849 -1.266337 0.240804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466682 0.000000 3 C 2.443696 1.343592 0.000000 4 C 2.860313 2.480204 1.512499 0.000000 5 C 2.480201 2.860309 2.530228 1.540149 0.000000 6 C 1.343591 2.443696 2.853548 2.530228 1.512500 7 H 1.087801 2.206478 3.400160 3.931986 3.479150 8 H 2.206478 1.087801 2.114739 3.479153 3.931982 9 H 3.439640 2.115525 1.087918 2.249356 3.497784 10 H 3.259760 2.989435 2.133810 1.102686 2.174986 11 H 3.343805 3.867783 3.459901 2.172339 1.096030 12 H 2.115525 3.439641 3.940014 3.497780 2.249358 13 H 2.989410 3.259732 2.931497 2.174983 1.102687 14 H 3.867779 3.343797 2.161346 1.096031 2.172336 6 7 8 9 10 6 C 0.000000 7 H 2.114739 0.000000 8 H 3.400161 2.519075 0.000000 9 H 3.940016 4.305409 2.448974 0.000000 10 H 2.931506 4.231850 3.940344 2.738354 0.000000 11 H 2.161351 4.247309 4.952364 4.368563 2.418007 12 H 1.087918 2.448973 4.305411 5.027087 3.775937 13 H 2.133806 3.940319 4.231820 3.775941 3.067146 14 H 3.459898 4.952360 4.247299 2.487555 1.755467 11 12 13 14 11 H 0.000000 12 H 2.487557 0.000000 13 H 1.755467 2.738367 0.000000 14 H 2.577358 4.368560 2.417998 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 -1.260606 0.726036 0.102954 2 6 0 -1.260557 -0.726119 -0.102961 3 6 0 -0.113812 -1.425272 -0.065538 4 6 0 1.196188 -0.732562 0.237294 5 6 0 1.196136 0.732642 -0.237298 6 6 0 -0.113906 1.425264 0.065551 7 1 0 -2.210204 1.231162 0.265503 8 1 0 -2.210121 -1.231308 -0.265513 9 1 0 -0.121378 -2.507030 -0.180897 10 1 0 1.364656 -0.769693 1.326401 11 1 0 2.036635 1.270500 0.216079 12 1 0 -0.121541 2.507018 0.180941 13 1 0 1.364575 0.769778 -1.326412 14 1 0 2.036711 -1.270363 -0.216109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529831 5.0397119 2.6714092 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 218.5270402660 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002186 -0.000002 -0.000079 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=17066812. 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) = -233.418898450 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 -0.000202990 0.000497715 0.000099820 2 6 -0.000202876 -0.000497786 -0.000100007 3 6 0.000402043 0.000269954 -0.000302196 4 6 0.000402348 -0.000140061 0.000855451 5 6 0.000403118 0.000139952 -0.000854416 6 6 0.000401693 -0.000269607 0.000302277 7 1 0.000147995 -0.000378686 -0.000095092 8 1 0.000147791 0.000378602 0.000094754 9 1 -0.000468276 0.000027278 0.000109440 10 1 -0.000128303 0.000195519 -0.000522417 11 1 -0.000153033 0.000225617 -0.000064231 12 1 -0.000468227 -0.000027321 -0.000108801 13 1 -0.000128432 -0.000195653 0.000521795 14 1 -0.000152850 -0.000225524 0.000063624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855451 RMS 0.000334458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524114 RMS 0.000191247 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= -9.90D-05 DEPred=-9.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0554D-01 7.9993D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01456 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09742 0.12027 Eigenvalues --- 0.15949 0.15965 0.15997 0.17857 0.20517 Eigenvalues --- 0.21003 0.21999 0.27894 0.30980 0.31598 Eigenvalues --- 0.32383 0.32891 0.32926 0.35089 0.35139 Eigenvalues --- 0.35176 0.35182 0.35460 0.37394 0.53660 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67888262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20004 -0.49657 0.29653 Iteration 1 RMS(Cart)= 0.00256850 RMS(Int)= 0.00004270 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77163 0.00007 0.00043 -0.00012 0.00027 2.77189 R2 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85821 -0.00026 -0.00083 0.00044 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91046 -0.00014 0.00059 -0.00130 -0.00066 2.90980 R9 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R10 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R11 2.85821 -0.00026 -0.00083 0.00044 -0.00036 2.85785 R12 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R13 2.08378 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 2.07232 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07232 -0.00038 -0.00091 -0.00132 -0.00224 2.07008 A6 2.10311 0.00043 0.00100 0.00159 0.00258 2.10569 A7 2.10189 0.00001 -0.00029 0.00034 0.00013 2.10203 A8 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A9 2.07448 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A10 1.95409 0.00005 -0.00008 -0.00013 -0.00003 1.95407 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93548 -0.00006 -0.00056 0.00047 -0.00015 1.93533 A13 1.91388 -0.00018 -0.00014 -0.00204 -0.00221 1.91167 A14 1.91703 0.00008 0.00082 0.00044 0.00119 1.91822 A15 1.84928 0.00002 -0.00016 0.00015 0.00002 1.84930 A16 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A17 1.91703 0.00008 0.00082 0.00044 0.00119 1.91823 A18 1.91387 -0.00018 -0.00014 -0.00204 -0.00221 1.91167 A19 1.93549 -0.00006 -0.00057 0.00047 -0.00016 1.93533 A20 1.89088 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84928 0.00002 -0.00016 0.00015 0.00002 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 2.07448 -0.00046 -0.00137 -0.00105 -0.00246 2.07201 D1 0.23473 0.00002 0.00368 -0.00210 0.00161 0.23634 D2 -2.92972 0.00006 0.00163 0.00333 0.00497 -2.92475 D3 -2.92970 0.00006 0.00162 0.00333 0.00496 -2.92474 D4 0.18903 0.00010 -0.00043 0.00876 0.00831 0.19735 D5 0.03668 -0.00003 -0.00263 0.00148 -0.00113 0.03555 D6 3.10074 0.00001 -0.00144 0.00611 0.00466 3.10540 D7 -3.08167 -0.00006 -0.00049 -0.00400 -0.00449 -3.08616 D8 -0.01761 -0.00002 0.00070 0.00062 0.00130 -0.01631 D9 0.03665 -0.00003 -0.00262 0.00151 -0.00111 0.03554 D10 3.10071 0.00001 -0.00143 0.00611 0.00467 3.10538 D11 -3.08169 -0.00006 -0.00049 -0.00398 -0.00447 -3.08615 D12 -0.01763 -0.00002 0.00070 0.00062 0.00131 -0.01631 D13 -0.52231 0.00006 0.00088 -0.00071 0.00015 -0.52215 D14 1.59042 -0.00008 0.00074 -0.00261 -0.00186 1.58856 D15 -2.67021 -0.00004 0.00030 -0.00153 -0.00126 -2.67147 D16 2.69551 -0.00003 -0.00040 -0.00532 -0.00573 2.68977 D17 -1.47495 -0.00017 -0.00054 -0.00723 -0.00775 -1.48270 D18 0.54760 -0.00012 -0.00098 -0.00615 -0.00715 0.54045 D19 0.73128 -0.00003 0.00031 -0.00002 0.00031 0.73158 D20 2.88960 -0.00002 0.00012 0.00081 0.00095 2.89055 D21 -1.36809 -0.00005 0.00032 0.00007 0.00039 -1.36771 D22 -1.36810 -0.00005 0.00032 0.00007 0.00039 -1.36771 D23 0.79022 -0.00004 0.00014 0.00090 0.00104 0.79125 D24 2.81571 -0.00007 0.00033 0.00016 0.00047 2.81618 D25 2.88958 -0.00002 0.00013 0.00081 0.00096 2.89054 D26 -1.23528 0.00000 -0.00006 0.00164 0.00160 -1.23368 D27 0.79022 -0.00004 0.00014 0.00090 0.00104 0.79125 D28 -0.52234 0.00006 0.00088 -0.00069 0.00018 -0.52216 D29 2.69548 -0.00003 -0.00039 -0.00532 -0.00572 2.68975 D30 -2.67026 -0.00004 0.00031 -0.00151 -0.00123 -2.67149 D31 0.54756 -0.00012 -0.00096 -0.00614 -0.00713 0.54042 D32 1.59038 -0.00008 0.00075 -0.00259 -0.00183 1.58855 D33 -1.47499 -0.00017 -0.00052 -0.00722 -0.00773 -1.48272 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007286 0.001800 NO RMS Displacement 0.002571 0.001200 NO Predicted change in Energy=-7.156256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252393 0.724248 -0.116979 2 6 0 1.252649 -0.723787 0.117046 3 6 0 0.106071 -1.423557 0.092168 4 6 0 -1.203835 -0.736919 -0.223656 5 6 0 -1.204110 0.736493 0.223598 6 6 0 0.105563 1.423604 -0.092164 7 1 0 2.202641 1.223553 -0.292925 8 1 0 2.203067 -1.222751 0.293034 9 1 0 0.110245 -2.502363 0.232457 10 1 0 -1.372260 -0.791863 -1.312754 11 1 0 -2.045017 1.266704 -0.238556 12 1 0 0.109352 2.502410 -0.232470 13 1 0 -1.372598 0.791370 1.312690 14 1 0 -2.044568 -1.267432 0.238467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466824 0.000000 3 C 2.443535 1.343479 0.000000 4 C 2.859973 2.480032 1.512306 0.000000 5 C 2.480031 2.859971 2.529756 1.539798 0.000000 6 C 1.343479 2.443535 2.853122 2.529758 1.512307 7 H 1.087765 2.205151 3.398689 3.930945 3.479939 8 H 2.205152 1.087765 2.116143 3.479940 3.930943 9 H 3.440585 2.117012 1.087898 2.247585 3.495397 10 H 3.258416 2.989833 2.135019 1.103413 2.173597 11 H 3.343943 3.868217 3.460356 2.173088 1.096282 12 H 2.117013 3.440586 3.939367 3.495396 2.247587 13 H 2.989822 3.258402 2.929511 2.173593 1.103413 14 H 3.868215 3.343940 2.161257 1.096282 2.173086 6 7 8 9 10 6 C 0.000000 7 H 2.116143 0.000000 8 H 3.398691 2.515501 0.000000 9 H 3.939368 4.305415 2.453769 0.000000 10 H 2.929521 4.228696 3.942991 2.740676 0.000000 11 H 2.161259 4.248225 4.952392 4.367250 2.417478 12 H 1.087898 2.453770 4.305417 5.026322 3.770202 13 H 2.135016 3.942983 4.228683 3.770199 3.065874 14 H 3.460355 4.952390 4.248221 2.483609 1.756261 11 12 13 14 11 H 0.000000 12 H 2.483609 0.000000 13 H 1.756261 2.740685 0.000000 14 H 2.578642 4.367249 2.417470 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 -1.260645 0.726131 0.102897 2 6 0 -1.260614 -0.726184 -0.102900 3 6 0 -0.113895 -1.425107 -0.064440 4 6 0 1.195881 -0.732189 0.237922 5 6 0 1.195849 0.732239 -0.237923 6 6 0 -0.113955 1.425103 0.064443 7 1 0 -2.210988 1.228575 0.269119 8 1 0 -2.210936 -1.228669 -0.269117 9 1 0 -0.117855 -2.506440 -0.183706 10 1 0 1.364343 -0.765892 1.327879 11 1 0 2.036660 1.271513 0.213800 12 1 0 -0.117959 2.506434 0.183726 13 1 0 1.364298 0.765943 -1.327882 14 1 0 2.036710 -1.271426 -0.213812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546066 5.0394593 2.6722221 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 218.5393409597 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000000 0.000006 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418910112 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 -0.000162001 0.000289466 -0.000132714 2 6 -0.000161948 -0.000289357 0.000132582 3 6 0.000188040 0.000105472 -0.000034629 4 6 0.000104950 0.000001465 0.000039795 5 6 0.000105233 -0.000001471 -0.000039172 6 6 0.000187999 -0.000105837 0.000033893 7 1 0.000051656 -0.000110376 -0.000009808 8 1 0.000051618 0.000110432 0.000009874 9 1 -0.000148786 0.000002773 -0.000011401 10 1 -0.000015650 -0.000014927 -0.000133033 11 1 -0.000018193 0.000076881 -0.000017186 12 1 -0.000148773 -0.000002751 0.000011836 13 1 -0.000015921 0.000015049 0.000132986 14 1 -0.000018223 -0.000076821 0.000016978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289466 RMS 0.000109067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151300 RMS 0.000064054 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=-7.16D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3453D+00 7.2604D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01278 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09684 0.12029 Eigenvalues --- 0.12767 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28076 0.30979 0.31629 Eigenvalues --- 0.32383 0.32409 0.32891 0.33344 0.35139 Eigenvalues --- 0.35140 0.35176 0.35214 0.37299 0.53659 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.20443246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13204 0.02282 -0.33345 0.17859 Iteration 1 RMS(Cart)= 0.00224078 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002018 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 0.00004 -0.00007 -0.00003 2.05580 R8 2.90980 0.00005 0.00008 -0.00020 -0.00009 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 2.85785 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00084 0.00041 0.00125 2.10694 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00084 0.00041 0.00125 2.10694 A7 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A8 2.10697 0.00015 0.00130 0.00015 0.00143 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 1.95337 A11 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A13 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A14 1.91822 0.00003 0.00073 -0.00017 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 1.91823 0.00003 0.00073 -0.00018 0.00052 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A20 1.89202 0.00001 0.00017 0.00028 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 0.00143 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 D1 0.23634 0.00007 0.00319 0.00063 0.00383 0.24017 D2 -2.92475 0.00004 0.00234 0.00085 0.00320 -2.92156 D3 -2.92474 0.00004 0.00234 0.00085 0.00319 -2.92156 D4 0.19735 0.00001 0.00149 0.00107 0.00256 0.19990 D5 0.03555 -0.00003 -0.00170 -0.00006 -0.00175 0.03380 D6 3.10540 -0.00003 -0.00023 0.00000 -0.00023 3.10517 D7 -3.08616 0.00000 -0.00081 -0.00027 -0.00107 -3.08723 D8 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D9 0.03554 -0.00003 -0.00170 -0.00005 -0.00175 0.03379 D10 3.10538 -0.00003 -0.00023 0.00001 -0.00022 3.10516 D11 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D12 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D13 -0.52215 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D14 1.58856 0.00001 -0.00162 -0.00039 -0.00200 1.58656 D15 -2.67147 -0.00002 -0.00144 -0.00035 -0.00181 -2.67329 D16 2.68977 -0.00002 -0.00242 -0.00107 -0.00350 2.68627 D17 -1.48270 0.00000 -0.00314 -0.00046 -0.00360 -1.48629 D18 0.54045 -0.00003 -0.00296 -0.00043 -0.00341 0.53705 D19 0.73158 0.00005 0.00232 0.00138 0.00371 0.73529 D20 2.89055 0.00001 0.00238 0.00072 0.00311 2.89366 D21 -1.36771 0.00003 0.00268 0.00090 0.00358 -1.36413 D22 -1.36771 0.00003 0.00268 0.00090 0.00358 -1.36413 D23 0.79125 -0.00001 0.00274 0.00024 0.00298 0.79423 D24 2.81618 0.00001 0.00303 0.00043 0.00345 2.81963 D25 2.89054 0.00001 0.00238 0.00072 0.00312 2.89366 D26 -1.23368 -0.00003 0.00245 0.00006 0.00251 -1.23116 D27 0.79125 -0.00001 0.00274 0.00024 0.00298 0.79423 D28 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D29 2.68975 -0.00002 -0.00242 -0.00107 -0.00349 2.68627 D30 -2.67149 -0.00002 -0.00144 -0.00035 -0.00180 -2.67329 D31 0.54042 -0.00003 -0.00296 -0.00042 -0.00339 0.53704 D32 1.58855 0.00001 -0.00162 -0.00038 -0.00199 1.58655 D33 -1.48272 0.00000 -0.00314 -0.00045 -0.00358 -1.48630 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006488 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.704268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252044 0.724171 -0.118262 2 6 0 1.252300 -0.723710 0.118323 3 6 0 0.105878 -1.423457 0.092418 4 6 0 -1.203350 -0.736507 -0.224926 5 6 0 -1.203625 0.736081 0.224870 6 6 0 0.105369 1.423504 -0.092414 7 1 0 2.202657 1.222069 -0.296176 8 1 0 2.203083 -1.221266 0.296281 9 1 0 0.108245 -2.502057 0.234191 10 1 0 -1.370044 -0.789529 -1.314677 11 1 0 -2.045190 1.267312 -0.235126 12 1 0 0.107353 2.502103 -0.234193 13 1 0 -1.370386 0.789038 1.314613 14 1 0 -2.044743 -1.268040 0.235034 --------------------------------------------------------------------- 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 2.479556 1.512179 0.000000 5 C 2.479555 2.859005 2.529020 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529021 1.512179 7 H 1.087759 2.204777 3.397983 3.929628 3.480004 8 H 2.204778 1.087759 2.116769 3.480005 3.929626 9 H 3.441081 2.117735 1.087880 2.246828 3.493798 10 H 3.255463 2.989065 2.135445 1.103701 2.173795 11 H 3.343712 3.868143 3.460435 2.173497 1.096373 12 H 2.117735 3.441081 3.939124 3.493798 2.246829 13 H 2.989060 3.255457 2.927158 2.173792 1.103701 14 H 3.868143 3.343712 2.160941 1.096373 2.173496 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397984 2.514138 0.000000 9 H 3.939124 4.305457 2.456140 0.000000 10 H 2.927163 4.224697 3.943199 2.741730 0.000000 11 H 2.160941 4.248526 4.952094 4.366426 2.419059 12 H 1.087880 2.456141 4.305457 5.026032 3.766297 13 H 2.135445 3.943196 4.224690 3.766294 3.066764 14 H 3.460435 4.952094 4.248525 2.481563 1.756643 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 1.756644 2.741734 0.000000 14 H 2.578577 4.366426 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 -1.260305 0.726117 0.103955 2 6 0 -1.260281 -0.726159 -0.103956 3 6 0 -0.113721 -1.425031 -0.064250 4 6 0 1.195379 -0.731683 0.239413 5 6 0 1.195354 0.731723 -0.239413 6 6 0 -0.113769 1.425028 0.064252 7 1 0 -2.211012 1.227249 0.272014 8 1 0 -2.210970 -1.227323 -0.272015 9 1 0 -0.115879 -2.506223 -0.184669 10 1 0 1.362109 -0.763114 1.329994 11 1 0 2.036825 1.272111 0.209966 12 1 0 -0.115962 2.506219 0.184676 13 1 0 1.362079 0.763156 -1.329995 14 1 0 2.036867 -1.272042 -0.209971 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548303 5.0408603 2.6736296 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 218.5574937876 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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 -0.000029924 0.000092007 -0.000009858 2 6 -0.000029988 -0.000091990 0.000009834 3 6 0.000053227 -0.000003568 0.000023642 4 6 -0.000044473 0.000043580 -0.000053423 5 6 -0.000044497 -0.000043587 0.000053435 6 6 0.000053249 0.000003353 -0.000023671 7 1 0.000004109 -0.000007492 -0.000002054 8 1 0.000004142 0.000007512 0.000002018 9 1 -0.000000063 -0.000007435 -0.000005664 10 1 0.000010206 0.000001253 0.000033751 11 1 0.000006932 0.000006396 0.000005768 12 1 -0.000000080 0.000007482 0.000005772 13 1 0.000010181 -0.000001072 -0.000033742 14 1 0.000006979 -0.000006440 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092007 RMS 0.000031720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070624 RMS 0.000013954 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= -1.70D-06 DEPred=-1.70D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3453D+00 4.7909D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09007 0.09324 0.09586 0.12025 Eigenvalues --- 0.12282 0.15958 0.15990 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28060 0.30977 0.31662 Eigenvalues --- 0.32383 0.32891 0.32982 0.33238 0.35138 Eigenvalues --- 0.35139 0.35176 0.35215 0.38150 0.53654 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.64970952D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25467 -0.28567 0.01556 0.05121 -0.03577 Iteration 1 RMS(Cart)= 0.00077045 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 2.05580 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 2.07184 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 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00000 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 0.00000 1.93495 A20 1.89246 0.00000 0.00006 -0.00002 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 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10505 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 -0.00003 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 -0.00014 -0.01601 D13 -0.52406 0.00000 -0.00096 -0.00008 -0.00104 -0.52509 D14 1.58656 0.00000 -0.00100 -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 -1.48629 0.00000 -0.00106 -0.00005 -0.00112 -1.48741 D18 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53608 D19 0.73529 0.00001 0.00143 0.00011 0.00153 0.73683 D20 2.89366 0.00000 0.00130 0.00017 0.00146 2.89512 D21 -1.36413 0.00001 0.00148 0.00019 0.00166 -1.36247 D22 -1.36413 0.00001 0.00148 0.00019 0.00167 -1.36247 D23 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D24 2.81963 0.00000 0.00152 0.00027 0.00180 2.82143 D25 2.89366 0.00000 0.00130 0.00017 0.00146 2.89512 D26 -1.23116 0.00000 0.00117 0.00022 0.00139 -1.22977 D27 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D28 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52510 D29 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D30 -2.67329 -0.00001 -0.00083 -0.00022 -0.00105 -2.67434 D31 0.53704 0.00000 -0.00089 -0.00008 -0.00096 0.53607 D32 1.58655 0.00000 -0.00100 -0.00019 -0.00120 1.58536 D33 -1.48630 0.00000 -0.00106 -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 0.002580 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-5.059633D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251893 0.724172 -0.118617 2 6 0 1.252149 -0.723712 0.118677 3 6 0 0.105744 -1.423454 0.092739 4 6 0 -1.203301 -0.736336 -0.225342 5 6 0 -1.203577 0.735910 0.225285 6 6 0 0.105235 1.423500 -0.092735 7 1 0 2.202508 1.221872 -0.297079 8 1 0 2.202934 -1.221070 0.297183 9 1 0 0.107970 -2.502010 0.234903 10 1 0 -1.369065 -0.788656 -1.315216 11 1 0 -2.045506 1.267379 -0.233762 12 1 0 0.107078 2.502056 -0.234901 13 1 0 -1.369409 0.788168 1.315152 14 1 0 -2.045060 -1.268108 0.233668 --------------------------------------------------------------------- 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 3.929283 3.480005 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 3.254216 2.988483 2.135502 1.103649 2.173668 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 2.988481 3.254213 2.926029 2.173666 1.103649 14 H 3.868227 3.343826 2.161007 1.096371 2.173534 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 2.926031 4.223146 3.942841 2.742277 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305508 5.026072 3.764953 13 H 2.135502 3.942839 4.223143 3.764952 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742278 0.000000 14 H 2.578213 4.366394 2.419583 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 -1.260201 0.726156 0.104181 2 6 0 -1.260191 -0.726173 -0.104181 3 6 0 -0.113655 -1.425044 -0.064320 4 6 0 1.195270 -0.731473 0.239954 5 6 0 1.195259 0.731489 -0.239954 6 6 0 -0.113674 1.425043 0.064321 7 1 0 -2.210904 1.227141 0.272704 8 1 0 -2.210887 -1.227171 -0.272703 9 1 0 -0.115682 -2.506222 -0.184938 10 1 0 1.361069 -0.762010 1.330651 11 1 0 2.037100 1.272167 0.208376 12 1 0 -0.115716 2.506221 0.184941 13 1 0 1.361056 0.762026 -1.330651 14 1 0 2.037117 -1.272140 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411552 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 218.5609377769 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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 -0.000007771 0.000016677 -0.000001072 2 6 -0.000007780 -0.000016680 0.000001035 3 6 0.000016633 -0.000000091 -0.000000915 4 6 -0.000018353 0.000010459 -0.000007147 5 6 -0.000018343 -0.000010490 0.000007206 6 6 0.000016633 0.000000029 0.000000844 7 1 0.000001281 -0.000002009 0.000001830 8 1 0.000001292 0.000002024 -0.000001819 9 1 0.000001323 0.000000265 -0.000003107 10 1 0.000001371 -0.000001969 0.000004231 11 1 0.000005530 -0.000000629 0.000000989 12 1 0.000001328 -0.000000245 0.000003163 13 1 0.000001334 0.000002039 -0.000004226 14 1 0.000005522 0.000000619 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018353 RMS 0.000007532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012414 RMS 0.000003230 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= -6.49D-08 DEPred=-5.06D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.17D-03 DXMaxT set to 8.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08898 0.09322 0.09414 0.12022 Eigenvalues --- 0.12084 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28050 0.30976 0.31388 Eigenvalues --- 0.32329 0.32383 0.32891 0.33384 0.35036 Eigenvalues --- 0.35139 0.35160 0.35176 0.35453 0.53653 Eigenvalues --- 0.54558 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: 1.07375 -0.08630 0.00895 -0.00362 0.00723 Iteration 1 RMS(Cart)= 0.00021209 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 1.91173 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 -0.00002 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 0.00002 -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 3.10505 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 -0.00002 -0.00001 -3.08730 D12 -0.01601 0.00000 -0.00004 0.00003 0.00000 -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 2.68559 D17 -1.48741 0.00000 0.00037 -0.00002 0.00034 -1.48707 D18 0.53608 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D22 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00049 0.00003 -0.00046 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 -0.52510 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=-3.765097D-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(4,14) 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(5,13) 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(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5318 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 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(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 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) -167.3558 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3556 -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) 177.906 -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) 1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9058 -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) -30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8344 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2225 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7149 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8783 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0636 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6559 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4606 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 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) -153.2284 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8342 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251893 0.724172 -0.118617 2 6 0 1.252149 -0.723712 0.118677 3 6 0 0.105744 -1.423454 0.092739 4 6 0 -1.203301 -0.736336 -0.225342 5 6 0 -1.203577 0.735910 0.225285 6 6 0 0.105235 1.423500 -0.092735 7 1 0 2.202508 1.221872 -0.297079 8 1 0 2.202934 -1.221070 0.297183 9 1 0 0.107970 -2.502010 0.234903 10 1 0 -1.369065 -0.788656 -1.315216 11 1 0 -2.045506 1.267379 -0.233762 12 1 0 0.107078 2.502056 -0.234901 13 1 0 -1.369409 0.788168 1.315152 14 1 0 -2.045060 -1.268108 0.233668 --------------------------------------------------------------------- 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 3.929283 3.480005 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 3.254216 2.988483 2.135502 1.103649 2.173668 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 2.988481 3.254213 2.926029 2.173666 1.103649 14 H 3.868227 3.343826 2.161007 1.096371 2.173534 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 2.926031 4.223146 3.942841 2.742277 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305508 5.026072 3.764953 13 H 2.135502 3.942839 4.223143 3.764952 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742278 0.000000 14 H 2.578213 4.366394 2.419583 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 -1.260201 0.726156 0.104181 2 6 0 -1.260191 -0.726173 -0.104181 3 6 0 -0.113655 -1.425044 -0.064320 4 6 0 1.195270 -0.731473 0.239954 5 6 0 1.195259 0.731489 -0.239954 6 6 0 -0.113674 1.425043 0.064321 7 1 0 -2.210904 1.227141 0.272704 8 1 0 -2.210887 -1.227171 -0.272703 9 1 0 -0.115682 -2.506222 -0.184938 10 1 0 1.361069 -0.762010 1.330651 11 1 0 2.037100 1.272167 0.208376 12 1 0 -0.115716 2.506221 0.184941 13 1 0 1.361056 0.762026 -1.330651 14 1 0 2.037117 -1.272140 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411552 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 0.11350 0.10177 0.69260 2 2S -0.00011 0.00020 0.00515 0.00471 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 0.00253 0.00300 -0.00823 7 3PX 0.00016 -0.00101 0.00164 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 -0.00123 -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 0.11398 -0.10124 0.69263 17 2S -0.00011 -0.00020 0.00517 -0.00469 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 0.00255 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -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 0.69395 -0.69252 -0.11409 32 2S 0.00084 -0.00113 0.03452 -0.03445 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01052 0.01070 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 -0.00640 0.00645 0.00087 41 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 42 4ZZ -0.00041 0.00031 -0.00666 0.00664 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 0.70177 -0.70181 -0.02286 0.02488 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00124 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 0.00281 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00004 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 0.70170 0.70187 -0.02274 -0.02499 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 0.00303 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00117 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00015 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 0.69069 0.69578 -0.11409 77 2S 0.00084 0.00113 0.03436 0.03462 -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 -0.01047 -0.01075 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00637 -0.00648 0.00087 86 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 87 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 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 0.00042 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 0.00110 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69478 -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 -0.02992 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02207 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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100 2S 0.04946 -0.08300 0.07009 -0.11559 -0.08886 101 12 H 1S -0.01054 -0.30506 0.00104 -0.06847 0.13933 102 2S -0.17472 0.25778 -0.03700 0.25982 -0.25045 103 13 H 1S -0.40720 -0.08140 -0.17960 -0.02679 -0.00589 104 2S 0.02631 -0.00347 0.11058 0.09866 0.02328 105 14 H 1S 0.48784 0.10003 0.13941 -0.00075 0.01883 106 2S 0.04947 -0.08300 -0.07009 -0.11560 0.08886 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S 0.04302 0.02456 -0.02477 0.00566 -0.06885 2 2S 0.17456 -0.14720 0.12654 0.13323 0.12439 3 2PX -0.12399 -0.37527 0.23976 0.30254 0.09641 4 2PY -0.13870 -0.31755 0.01363 0.35998 -0.04083 5 2PZ 0.01317 -0.00275 -0.03286 0.01329 -0.02555 6 3S -2.09033 -0.94232 1.05510 -0.01378 2.08179 7 3PX -1.34354 -0.45166 0.44032 0.82546 0.83757 8 3PY 0.04520 -0.18408 0.47834 1.51782 -0.76031 9 3PZ 0.14127 0.05021 -0.03187 0.18301 -0.17172 10 4XX -0.43869 -0.12544 0.52426 0.62322 -0.35855 11 4YY 0.17996 -0.18101 -0.26213 -0.51647 0.48602 12 4ZZ 0.31662 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4YZ 0.00000 0.00000 0.00000 0.00000 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 -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 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 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 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 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 106 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 -0.00014 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 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 0.56639 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 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -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 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028051 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 -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 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 0.002542 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002542 0.606489 -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 -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 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 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 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= -0.0001 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= 2.185609377769D+02 E-N=-9.769113186704D+02 KE= 2.310703021355D+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 1.184216 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 1.413705 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 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086373 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 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 2.741708 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 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 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= 2.310703021355D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d)|C6H8|ALS15|07-Feb- 2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.251893389 7,0.7241715993,-0.1186173822|C,1.2521488014,-0.7237118619,0.1186770516 |C,0.1057443207,-1.4234537824,0.0927393736|C,-1.2033013387,-0.73633594 39,-0.2253416508|C,-1.2035771073,0.7359096614,0.2252850524|C,0.1052353 018,1.423499904,-0.0927350346|H,2.2025077984,1.2218723244,-0.297078956 8|H,2.2029341338,-1.2210701107,0.2971828013|H,0.1079699953,-2.50200994 52,0.2349025883|H,-1.3690653129,-0.7886563287,-1.3152158873|H,-2.04550 63922,1.2673785741,-0.2337622902|H,0.1070782368,2.5020564218,-0.234900 7781|H,-1.3694091848,0.7881684904,1.3151518659|H,-2.045059642,-1.26810 80027,0.2336682468||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119 |RMSD=2.592e-009|RMSF=7.532e-006|Dipole=-0.1485157,-0.0000271,-0.00000 39|Quadrupole=1.1522414,0.8935071,-2.0457485,0.0000548,0.0001393,-0.35 72066|PG=C01 [X(C6H8)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:39:51 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2518933897,0.7241715993,-0.1186173822 C,0,1.2521488014,-0.7237118619,0.1186770516 C,0,0.1057443207,-1.4234537824,0.0927393736 C,0,-1.2033013387,-0.7363359439,-0.2253416508 C,0,-1.2035771073,0.7359096614,0.2252850524 C,0,0.1052353018,1.423499904,-0.0927350346 H,0,2.2025077984,1.2218723244,-0.2970789568 H,0,2.2029341338,-1.2210701107,0.2971828013 H,0,0.1079699953,-2.5020099452,0.2349025883 H,0,-1.3690653129,-0.7886563287,-1.3152158873 H,0,-2.0455063922,1.2673785741,-0.2337622902 H,0,0.1070782368,2.5020564218,-0.2349007781 H,0,-1.3694091848,0.7881684904,1.3151518659 H,0,-2.045059642,-1.2681080027,0.2336682468 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(4,14) 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(5,13) 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(3,4,14) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5318 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 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(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 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) -167.3558 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3556 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) 177.906 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) 1.9341 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9058 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) -30.0856 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8344 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2282 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8574 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2225 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7149 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8783 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0636 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5977 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6559 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8782 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4606 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 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) -153.2284 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7147 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8342 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.2228 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 1.251893 0.724172 -0.118617 2 6 0 1.252149 -0.723712 0.118677 3 6 0 0.105744 -1.423454 0.092739 4 6 0 -1.203301 -0.736336 -0.225342 5 6 0 -1.203577 0.735910 0.225285 6 6 0 0.105235 1.423500 -0.092735 7 1 0 2.202508 1.221872 -0.297079 8 1 0 2.202934 -1.221070 0.297183 9 1 0 0.107970 -2.502010 0.234903 10 1 0 -1.369065 -0.788656 -1.315216 11 1 0 -2.045506 1.267379 -0.233762 12 1 0 0.107078 2.502056 -0.234901 13 1 0 -1.369409 0.788168 1.315152 14 1 0 -2.045060 -1.268108 0.233668 --------------------------------------------------------------------- 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 3.929283 3.480005 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 3.254216 2.988483 2.135502 1.103649 2.173668 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 2.988481 3.254213 2.926029 2.173666 1.103649 14 H 3.868227 3.343826 2.161007 1.096371 2.173534 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 2.926031 4.223146 3.942841 2.742277 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305508 5.026072 3.764953 13 H 2.135502 3.942839 4.223143 3.764952 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742278 0.000000 14 H 2.578213 4.366394 2.419583 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 -1.260201 0.726156 0.104181 2 6 0 -1.260191 -0.726173 -0.104181 3 6 0 -0.113655 -1.425044 -0.064320 4 6 0 1.195270 -0.731473 0.239954 5 6 0 1.195259 0.731489 -0.239954 6 6 0 -0.113674 1.425043 0.064321 7 1 0 -2.210904 1.227141 0.272704 8 1 0 -2.210887 -1.227171 -0.272703 9 1 0 -0.115682 -2.506222 -0.184938 10 1 0 1.361069 -0.762010 1.330651 11 1 0 2.037100 1.272167 0.208376 12 1 0 -0.115716 2.506221 0.184941 13 1 0 1.361056 0.762026 -1.330651 14 1 0 2.037117 -1.272140 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411552 2.6739989 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381434466357 1.372236499366 0.196873150938 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 -2.381434466357 1.372236499366 0.196873150938 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 -2.381434466357 1.372236499366 0.196873150938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381434466357 1.372236499366 0.196873150938 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381415755957 -1.372268171498 -0.196874200170 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 -2.381415755957 -1.372268171498 -0.196874200170 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 -2.381415755957 -1.372268171498 -0.196874200170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381415755957 -1.372268171498 -0.196874200170 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214776748622 -2.692943521093 -0.121547642642 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 -0.214776748622 -2.692943521093 -0.121547642642 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 -0.214776748622 -2.692943521093 -0.121547642642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214776748622 -2.692943521093 -0.121547642642 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258732177166 -1.382284284032 0.453447296667 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 2.258732177166 -1.382284284032 0.453447296667 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 2.258732177166 -1.382284284032 0.453447296667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258732177166 -1.382284284032 0.453447296667 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258712818323 1.382314531408 -0.453447629922 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 2.258712818323 1.382314531408 -0.453447629922 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 2.258712818323 1.382314531408 -0.453447629922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258712818323 1.382314531408 -0.453447629922 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214813141911 2.692940979091 0.121548891487 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 -0.214813141911 2.692940979091 0.121548891487 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 -0.214813141911 2.692940979091 0.121548891487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214813141911 2.692940979091 0.121548891487 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.178003370696 2.318960156097 0.515335176858 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 -4.178003370696 2.318960156097 0.515335176858 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177971690629 -2.319016848979 -0.515334892587 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 -4.177971690629 -2.319016848979 -0.515334892587 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218607650466 -4.736073925153 -0.349482276486 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 -0.218607650466 -4.736073925153 -0.349482276486 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572047510965 -1.439989331032 2.514565180130 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 2.572047510965 -1.439989331032 2.514565180130 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849561019331 2.404048168617 0.393773962233 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 3.849561019331 2.404048168617 0.393773962233 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218670797762 4.736070714776 0.349488499023 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 -0.218670797762 4.736070714776 0.349488499023 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572023219938 1.440020474846 -2.514566207591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572023219938 1.440020474846 -2.514566207591 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849592463465 -2.403995608627 -0.393778639730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849592463465 -2.403995608627 -0.393778639730 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 218.5609377769 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:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_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=17066812. 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= 3.55D-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 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11348 0.10179 0.69260 2 2S -0.00011 0.00020 0.00515 0.00471 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 0.00253 0.00300 -0.00823 7 3PX 0.00016 -0.00101 0.00164 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 -0.00123 -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 0.11399 -0.10122 0.69263 17 2S -0.00011 -0.00020 0.00517 -0.00469 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 0.00255 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -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 0.69406 -0.69241 -0.11409 32 2S 0.00084 -0.00113 0.03453 -0.03445 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01052 0.01070 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 -0.00640 0.00645 0.00087 41 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 42 4ZZ -0.00041 0.00031 -0.00666 0.00664 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 0.70177 -0.70181 -0.02286 0.02488 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00124 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 0.00281 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00004 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 0.70170 0.70187 -0.02274 -0.02499 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 0.00279 0.00303 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00117 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00015 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 0.69057 0.69589 -0.11409 77 2S 0.00084 0.00113 0.03435 0.03462 -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 -0.01047 -0.01075 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00636 -0.00648 0.00087 86 4YY -0.00030 -0.00034 -0.00644 -0.00649 0.00094 87 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 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 0.00042 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 0.00110 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69477 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14545 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 -0.15158 -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 -0.69475 -0.09472 0.10588 -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 -0.02992 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02207 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 0.12106 0.20646 48 2PX -0.00004 -0.03693 0.02489 -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 0.01520 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 -0.01061 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 0.00195 -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 0.00009 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-0.48230 0.35062 53 3PY -0.71772 -0.08263 0.28726 -0.69068 0.00569 54 3PZ 0.03618 -0.11133 0.15987 0.06733 0.17217 55 4XX 0.56401 0.12124 -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 0.09434 -0.18076 -0.34377 0.14870 -0.35469 59 4XZ 0.09999 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ 0.35711 -0.17956 -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 -0.13123 -0.78769 -0.30383 1.33060 67 3PX 0.54946 0.08244 0.40511 0.48231 -0.35062 68 3PY -0.71771 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 -0.33503 -0.04199 71 4YY 0.60425 -0.17987 0.07473 0.32339 0.06791 72 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY 0.09432 0.18077 0.34376 0.14869 -0.35470 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 -0.04867 -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 0.08636 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.47000 1.09082 -0.24735 -0.62009 -1.60217 82 3PX -0.07866 -0.46491 1.06728 1.32641 -0.20358 83 3PY -0.93128 -0.43687 0.04528 -0.01370 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20734 0.69291 0.20753 -0.12669 -0.60749 86 4YY 0.20387 -0.40998 -0.35479 -0.05608 0.49057 87 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36439 -0.71636 -0.67277 0.03181 89 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ 0.12063 -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 0.14758 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 -0.00313 0.02254 99 11 H 1S 0.10333 -0.08784 -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 0.06626 -0.01483 -0.01268 0.03113 -0.01736 104 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 105 14 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 106 2S -0.03958 0.02027 -0.02455 0.00970 0.14330 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 0.08568 -0.24333 2 2S 1.84344 0.90976 -0.92898 -0.44107 1.43541 3 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 0.14529 0.06797 0.10166 0.06251 5 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 0.40993 -0.88282 -0.77978 1.70170 7 3PX -0.03368 0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 -0.42554 0.75035 0.44641 -1.00283 11 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 -0.55318 0.67230 0.29696 -0.90421 13 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 -0.90976 -0.92897 -0.44109 -1.43541 18 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 -0.40993 -0.88282 -0.77980 -1.70169 22 3PX -0.03368 -0.00591 -0.25715 -0.25136 -0.31455 23 3PY -0.02298 -0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 -0.00351 -0.04075 -0.03647 -0.05839 25 4XX -1.12497 0.42554 0.75035 0.44642 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 0.18193 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 -0.87025 0.68220 1.81963 0.47887 37 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 -0.03267 0.14487 0.44801 0.17133 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 -0.19081 42 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15760 43 4XY -0.04327 -0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 47 2S 0.56275 -0.45018 1.48976 -1.14851 1.36346 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 -0.59237 1.05837 -1.36808 1.65953 52 3PX 0.09426 -0.02885 0.00747 0.27253 0.00208 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 -0.91210 56 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 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 -1.14853 -1.36344 63 2PX -0.04827 -0.04792 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 -1.36810 -1.65951 67 3PX 0.09426 0.02886 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 0.93027 0.91209 71 4YY -0.31004 -0.37258 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 -0.38354 -1.05723 0.78603 0.94060 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 1.85281 0.85751 1.52954 -0.18195 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 -0.47889 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 -0.00615 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 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105 14 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 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 -0.86513 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 0.91520 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 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 0.06218 83 3PY -0.49220 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 0.03138 104 2S 0.22426 105 14 H 1S -0.00601 106 2S -0.30359 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 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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 0.56639 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 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -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 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028051 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 -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 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 0.002542 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002542 0.606489 -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 -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 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 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 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 -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 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= -0.0001 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= 2.185609377769D+02 E-N=-9.769113172747D+02 KE= 2.310703017524D+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 1.264765 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 1.184216 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 1.413705 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 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086373 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 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 2.741708 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 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 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= 2.310703017524D+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 --- -12.5879 -7.8225 -4.9420 -0.0008 -0.0005 0.0001 Low frequencies --- 189.1879 300.9960 480.9316 Diagonal vibrational polarizability: 0.9949483 1.1421425 3.9889866 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 -- 189.1879 300.9955 480.9316 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 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3752 572.5835 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 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2534 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 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2281 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 2.1748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -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 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4391 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 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0504 1182.5798 1201.1933 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 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4662 1280.9256 1369.8365 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 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4019 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 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4704 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 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2953 2979.8669 2991.0241 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 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6366 3075.9608 3166.1219 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 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03715 358.00152 674.92220 X 1.00000 0.00004 0.00000 Y -0.00004 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 0.328043D-43 -43.484069 -100.125768 Total V=0 0.994790D+13 12.997731 29.928382 Vib (Bot) 0.110805D-55 -55.955441 -128.842164 Vib (Bot) 1 0.105820D+01 0.024569 0.056573 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 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 1.211987 Vib (V=0) 1 0.167038D+01 0.222816 0.513053 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 -0.000007803 0.000016671 -0.000001066 2 6 -0.000007811 -0.000016674 0.000001029 3 6 0.000016661 -0.000000072 -0.000000915 4 6 -0.000018339 0.000010450 -0.000007146 5 6 -0.000018328 -0.000010480 0.000007205 6 6 0.000016661 0.000000011 0.000000843 7 1 0.000001282 -0.000002008 0.000001829 8 1 0.000001293 0.000002023 -0.000001818 9 1 0.000001320 0.000000264 -0.000003107 10 1 0.000001367 -0.000001967 0.000004228 11 1 0.000005524 -0.000000628 0.000000987 12 1 0.000001325 -0.000000245 0.000003163 13 1 0.000001330 0.000002037 -0.000004224 14 1 0.000005517 0.000000618 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018339 RMS 0.000007533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012407 RMS 0.000003230 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= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018654 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 -0.00003 -0.00003 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 -0.00013 -0.00013 -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 0.00000 0.00000 0.03376 D6 3.10505 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 -0.01601 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 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D18 0.53608 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 -0.52510 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 0.00025 0.00025 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=-4.660100D-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(4,14) 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(5,13) 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(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5318 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 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(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 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) -167.3558 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3556 -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) 177.906 -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) 1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9058 -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) -30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8344 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2225 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7149 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8783 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0636 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6559 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4606 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 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) -153.2284 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8342 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d)|C6H8|ALS15|07-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,1.2518933897,0.7241715993,-0.118617 3822|C,1.2521488014,-0.7237118619,0.1186770516|C,0.1057443207,-1.42345 37824,0.0927393736|C,-1.2033013387,-0.7363359439,-0.2253416508|C,-1.20 35771073,0.7359096614,0.2252850524|C,0.1052353018,1.423499904,-0.09273 50346|H,2.2025077984,1.2218723244,-0.2970789568|H,2.2029341338,-1.2210 701107,0.2971828013|H,0.1079699953,-2.5020099452,0.2349025883|H,-1.369 0653129,-0.7886563287,-1.3152158873|H,-2.0455063922,1.2673785741,-0.23 37622902|H,0.1070782368,2.5020564218,-0.2349007781|H,-1.3694091848,0.7 881684904,1.3151518659|H,-2.045059642,-1.2681080027,0.2336682468||Vers 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8293,0.00043924,0.02591927,0.01615814,-0.01513336,0.00018923,0.0003346 0,-0.00002957,-0.00059420,-0.00027619,0.00046488,-0.00070827,0.0002622 2,0.00116360,-0.09306333,-0.05759292,0.10285638||0.00000780,-0.0000166 7,0.00000107,0.00000781,0.00001667,-0.00000103,-0.00001666,0.00000007, 0.00000091,0.00001834,-0.00001045,0.00000715,0.00001833,0.00001048,-0. 00000721,-0.00001666,-0.00000001,-0.00000084,-0.00000128,0.00000201,-0 .00000183,-0.00000129,-0.00000202,0.00000182,-0.00000132,-0.00000026,0 .00000311,-0.00000137,0.00000197,-0.00000423,-0.00000552,0.00000063,-0 .00000099,-0.00000133,0.00000024,-0.00000316,-0.00000133,-0.00000204,0 .00000422,-0.00000552,-0.00000062,0.00000101|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:41:52 2018.