Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohe xadiene Minimum PM6 Broken.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 1.28346 0.73083 0.00002 C 1.28349 -0.73078 0.00004 C 0.03131 -1.4211 0.51573 C 0.03121 1.4211 -0.51581 H 2.25333 1.2236 0.00001 H 2.25337 -1.22352 0.00006 H 0.01585 -2.50974 0.50925 H 0.01564 2.50974 -0.50951 C -1.21774 0.77149 0.00004 H -1.40271 1.13558 1.03306 H -2.07782 1.13565 -0.60126 C -1.21771 -0.77153 -0.00001 H -1.40283 -1.13566 -1.03299 H -2.07769 -1.13569 0.60144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 estimate D2E/DX2 ! ! R2 R(1,4) 1.5201 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.52 estimate D2E/DX2 ! ! R5 R(2,6) 1.0879 estimate D2E/DX2 ! ! R6 R(3,7) 1.0888 estimate D2E/DX2 ! ! R7 R(3,12) 1.4993 estimate D2E/DX2 ! ! R8 R(4,8) 1.0888 estimate D2E/DX2 ! ! R9 R(4,9) 1.4993 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.0083 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9332 estimate D2E/DX2 ! ! A3 A(4,1,5) 121.9207 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.0097 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9334 estimate D2E/DX2 ! ! A6 A(3,2,6) 121.9204 estimate D2E/DX2 ! ! A7 A(2,3,7) 117.631 estimate D2E/DX2 ! ! A8 A(2,3,12) 111.8889 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.7912 estimate D2E/DX2 ! ! A10 A(1,4,8) 117.6367 estimate D2E/DX2 ! ! A11 A(1,4,9) 111.8844 estimate D2E/DX2 ! ! A12 A(8,4,9) 114.7913 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4609 estimate D2E/DX2 ! ! A14 A(4,9,11) 108.4635 estimate D2E/DX2 ! ! A15 A(4,9,12) 115.6736 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4867 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1355 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1373 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6736 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.463 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.4612 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1371 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1352 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4873 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -44.7706 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 157.6133 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 157.6166 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0005 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.3014 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 43.2143 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -24.2798 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -160.3669 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.2931 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 43.2073 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -24.2845 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -160.3703 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -42.5957 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 80.3588 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -165.5462 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -179.9971 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -57.0427 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 57.0523 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 80.3475 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -165.5582 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -42.6032 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -57.058 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 57.0363 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9914 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 44.88 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -77.7181 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 167.4742 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -77.714 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 159.688 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 44.8802 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 167.4788 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 44.8807 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -69.9271 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.283460 0.730826 0.000015 2 6 0 1.283486 -0.730782 0.000036 3 6 0 0.031308 -1.421096 0.515731 4 6 0 0.031213 1.421098 -0.515809 5 1 0 2.253329 1.223598 0.000013 6 1 0 2.253370 -1.223521 0.000057 7 1 0 0.015849 -2.509742 0.509251 8 1 0 0.015642 2.509743 -0.509512 9 6 0 -1.217739 0.771486 0.000038 10 1 0 -1.402712 1.135580 1.033063 11 1 0 -2.077816 1.135650 -0.601257 12 6 0 -1.217711 -0.771530 -0.000011 13 1 0 -1.402829 -1.135657 -1.032989 14 1 0 -2.077691 -1.135689 0.601437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.542561 1.520008 0.000000 4 C 1.520089 2.542611 3.023597 0.000000 5 H 1.087874 2.181787 3.492528 2.289733 0.000000 6 H 2.181788 1.087873 2.289654 3.492579 2.447119 7 H 3.516737 2.242967 1.088775 4.062325 4.382176 8 H 2.243107 3.516827 4.062372 1.088775 2.630785 9 C 2.501529 2.917694 2.575553 1.499325 3.500388 10 H 2.906292 3.430177 2.976683 2.129945 3.800208 11 H 3.438544 3.891461 3.497572 2.129973 4.373566 12 C 2.917693 2.501529 1.499324 2.575553 4.003580 13 H 3.430307 2.906433 2.129966 2.976734 4.472211 14 H 3.891391 3.438480 2.129948 3.497552 4.968469 6 7 8 9 10 6 H 0.000000 7 H 2.630617 0.000000 8 H 4.382277 5.121827 0.000000 9 C 4.003580 3.542244 2.191440 0.000000 10 H 4.472069 3.946526 2.505911 1.110820 0.000000 11 H 4.968545 4.348050 2.505816 1.110812 1.768267 12 C 3.500386 2.191437 3.542246 1.543016 2.176818 13 H 3.800355 2.505845 3.946522 2.176832 3.070357 14 H 4.373495 2.505878 4.348037 2.176813 2.408436 11 12 13 14 11 H 0.000000 12 C 2.176835 0.000000 13 H 2.408492 1.110811 0.000000 14 H 2.570108 1.110818 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714347 1.313890 0.137953 2 6 0 0.720987 1.310263 -0.137912 3 6 0 1.493044 0.056119 0.238220 4 6 0 -1.492758 0.063617 -0.238300 5 1 0 -1.195793 2.284988 0.230958 6 1 0 1.207338 2.278913 -0.230904 7 1 0 2.560855 0.037943 0.026370 8 1 0 -2.560682 0.050764 -0.026629 9 6 0 -0.760634 -1.187199 0.145665 10 1 0 -0.923665 -1.371752 1.228846 11 1 0 -1.233936 -2.046078 -0.376079 12 6 0 0.754631 -1.191027 -0.145635 13 1 0 0.916762 -1.376565 -1.228774 14 1 0 1.223581 -2.052200 0.376270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8695251 4.7555310 2.5448593 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.349920059903 2.482893110589 0.260692516375 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.362467985142 2.476039153801 -0.260616066780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.821444600407 0.106049895124 0.450170416011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.820902974592 0.120219338567 -0.450321585918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.259720501028 4.318001303994 0.436446990402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.281538791165 4.306521173991 -0.436345276714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.839314428516 0.071701302928 0.049831716337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -4.838987334207 0.095930101750 -0.050322201538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.437390513728 -2.243480695933 0.275266463944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -1.745474558322 -2.592234670765 2.322182766811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.331800182112 -3.866526293525 -0.710686396738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.426045545451 -2.250715294733 -0.275209809135 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.732428902361 -2.601330683951 -2.322046224680 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.312232956963 -3.878095278908 0.711047019140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.1089383818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.128446747446 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0066 ********************************************************************** 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) Virtual (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 -- -1.04423 -0.92221 -0.91663 -0.75949 -0.75115 Alpha occ. eigenvalues -- -0.61470 -0.61422 -0.55306 -0.50286 -0.49773 Alpha occ. eigenvalues -- -0.48801 -0.46488 -0.43164 -0.42167 -0.36933 Alpha occ. eigenvalues -- -0.29774 Alpha virt. eigenvalues -- -0.01376 0.05049 0.14818 0.15768 0.16931 Alpha virt. eigenvalues -- 0.17696 0.17875 0.19132 0.20422 0.21274 Alpha virt. eigenvalues -- 0.22054 0.22938 0.22998 0.23370 0.23381 Alpha virt. eigenvalues -- 0.23708 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04423 -0.92221 -0.91663 -0.75949 -0.75115 1 1 C 1S 0.25793 0.49854 0.19180 0.33248 -0.17348 2 1PX 0.04147 0.11499 -0.13484 -0.21713 -0.19779 3 1PY -0.09227 0.02994 -0.08263 0.00860 -0.21045 4 1PZ -0.02448 -0.04195 -0.01451 -0.02000 -0.00212 5 2 C 1S 0.25796 0.49904 -0.19058 -0.33218 -0.17392 6 1PX -0.04191 -0.11449 -0.13472 -0.21747 0.19644 7 1PY -0.09207 0.03032 0.08339 -0.00721 -0.21147 8 1PZ 0.02448 0.04199 -0.01440 -0.01999 0.00207 9 3 C 1S 0.32062 0.10771 -0.44714 -0.12844 0.39564 10 1PX -0.10356 -0.03663 0.00028 -0.01267 0.13500 11 1PY -0.05137 0.18825 0.04301 -0.27994 -0.00394 12 1PZ -0.05376 -0.01282 0.07032 0.00086 -0.03856 13 4 C 1S 0.32057 0.10662 0.44741 0.12794 0.39585 14 1PX 0.10329 0.03756 0.00017 -0.01107 -0.13504 15 1PY -0.05190 0.18812 -0.04258 0.27999 -0.00289 16 1PZ 0.05377 0.01265 0.07036 0.00080 0.03854 17 5 H 1S 0.07624 0.22281 0.08369 0.21834 -0.14007 18 6 H 1S 0.07625 0.22303 -0.08314 -0.21812 -0.14036 19 7 H 1S 0.11073 0.03391 -0.21898 -0.06791 0.27271 20 8 H 1S 0.11071 0.03337 0.21906 0.06755 0.27282 21 9 C 1S 0.45779 -0.28739 0.30584 -0.30404 -0.14845 22 1PX 0.06443 -0.05885 -0.18478 0.15511 -0.18230 23 1PY 0.06163 0.09606 0.07846 0.07274 0.20557 24 1PZ -0.02152 0.00647 0.00234 -0.04576 -0.01324 25 10 H 1S 0.18947 -0.12884 0.14556 -0.18126 -0.07742 26 11 H 1S 0.17786 -0.15633 0.14540 -0.19464 -0.11160 27 12 C 1S 0.45780 -0.28668 -0.30649 0.30422 -0.14805 28 1PX -0.06411 0.05976 -0.18503 0.15452 0.18353 29 1PY 0.06196 0.09595 -0.07729 -0.07377 0.20454 30 1PZ 0.02153 -0.00648 0.00233 -0.04577 0.01314 31 13 H 1S 0.18947 -0.12851 -0.14585 0.18137 -0.07718 32 14 H 1S 0.17787 -0.15600 -0.14575 0.19476 -0.11135 6 7 8 9 10 O O O O O Eigenvalues -- -0.61470 -0.61422 -0.55306 -0.50286 -0.49773 1 1 C 1S 0.23319 0.01977 -0.11916 -0.00664 0.02638 2 1PX -0.10824 -0.16427 0.05591 0.39951 -0.00930 3 1PY 0.14038 0.32591 -0.12118 0.13552 -0.28405 4 1PZ 0.09357 0.04334 0.02943 -0.00199 -0.11086 5 2 C 1S -0.23347 0.01626 0.11915 -0.00662 -0.02645 6 1PX -0.11138 0.16426 0.05652 -0.39881 -0.00772 7 1PY -0.14471 0.32294 0.12092 0.13749 0.28443 8 1PZ 0.09420 -0.04193 0.02945 0.00203 -0.11096 9 3 C 1S 0.24554 0.02680 -0.07208 -0.00800 -0.08388 10 1PX 0.13882 0.33942 -0.18459 -0.00089 0.45035 11 1PY -0.08585 -0.01670 -0.07199 -0.38279 -0.04296 12 1PZ 0.09497 0.01020 0.12251 0.00855 0.01880 13 4 C 1S -0.24591 0.02312 0.07209 -0.00805 0.08386 14 1PX 0.14432 -0.33735 -0.18427 -0.00117 0.45064 15 1PY 0.08537 -0.01371 0.07292 -0.38278 0.04040 16 1PZ 0.09515 -0.00881 0.12245 -0.00855 0.01896 17 5 H 1S 0.23933 0.25266 -0.15728 -0.05024 -0.17909 18 6 H 1S -0.24309 0.24904 0.15729 -0.05025 0.17934 19 7 H 1S 0.20918 0.23639 -0.18250 -0.00342 0.29163 20 8 H 1S -0.21271 0.23321 0.18252 -0.00335 -0.29170 21 9 C 1S 0.15751 0.00008 -0.08579 -0.01165 0.04116 22 1PX -0.00162 -0.17692 0.10895 -0.38043 0.01341 23 1PY -0.12155 -0.25708 0.10865 0.16422 0.23978 24 1PZ 0.29432 0.02372 0.43335 -0.01867 0.01829 25 10 H 1S 0.27505 0.06322 0.23053 0.00042 0.00337 26 11 H 1S 0.04536 0.17637 -0.27858 0.02438 -0.13157 27 12 C 1S -0.15751 -0.00228 0.08577 -0.01165 -0.04108 28 1PX -0.00361 0.17558 0.10842 0.38125 0.01219 29 1PY 0.12546 -0.25610 -0.10918 0.16242 -0.23939 30 1PZ 0.29462 -0.01931 0.43339 0.01865 0.01816 31 13 H 1S -0.27597 0.05912 -0.23054 0.00042 -0.00327 32 14 H 1S -0.04799 0.17564 0.27862 0.02430 0.13128 11 12 13 14 15 O O O O O Eigenvalues -- -0.48801 -0.46488 -0.43164 -0.42167 -0.36933 1 1 C 1S -0.07696 0.02542 -0.01937 -0.01489 0.07420 2 1PX -0.23165 -0.03908 -0.06168 0.33458 0.01856 3 1PY 0.29738 -0.07890 -0.19602 0.04547 -0.27614 4 1PZ 0.08744 0.06212 -0.31503 -0.02931 0.45123 5 2 C 1S -0.07691 0.02545 0.01937 -0.01490 -0.07419 6 1PX 0.23317 0.03868 -0.06084 -0.33431 0.01997 7 1PY 0.29591 -0.07915 0.19635 0.04703 0.27602 8 1PZ -0.08732 -0.06211 -0.31502 0.02947 0.45132 9 3 C 1S -0.00407 -0.08679 -0.00532 -0.01260 0.05631 10 1PX -0.06856 -0.01573 -0.04038 0.31799 -0.01063 11 1PY -0.19692 0.08822 -0.35769 -0.00853 -0.14198 12 1PZ -0.04494 -0.19614 -0.15949 0.01713 0.33096 13 4 C 1S -0.00416 -0.08680 0.00532 -0.01261 -0.05628 14 1PX 0.06707 0.01601 -0.03872 -0.31799 -0.00997 15 1PY -0.19731 0.08814 0.35792 -0.00712 0.14206 16 1PZ 0.04492 0.19615 -0.15948 -0.01713 0.33087 17 5 H 1S 0.24836 -0.02316 -0.16149 -0.11084 -0.15434 18 6 H 1S 0.24819 -0.02319 0.16144 -0.11094 0.15433 19 7 H 1S -0.04875 -0.04109 -0.01388 0.26596 -0.01822 20 8 H 1S -0.04843 -0.04100 0.01403 0.26594 0.01823 21 9 C 1S 0.08079 -0.02199 0.00558 0.01830 -0.02497 22 1PX 0.16853 -0.18699 0.03307 0.38123 -0.00205 23 1PY 0.37080 0.00459 -0.35481 0.02534 -0.14297 24 1PZ 0.03833 0.48633 0.04322 0.12151 -0.10194 25 10 H 1S 0.00624 0.37717 0.07917 0.06084 -0.08420 26 11 H 1S -0.24673 -0.13136 0.20413 -0.18845 0.13636 27 12 C 1S 0.08084 -0.02197 -0.00557 0.01829 0.02497 28 1PX -0.16667 0.18702 0.03462 -0.38111 -0.00137 29 1PY 0.37191 0.00365 0.35464 0.02706 0.14298 30 1PZ -0.03837 -0.48630 0.04314 -0.12151 -0.10199 31 13 H 1S 0.00622 0.37716 -0.07917 0.06084 0.08422 32 14 H 1S -0.24686 -0.13139 -0.20421 -0.18833 -0.13640 16 17 18 19 20 O V V V V Eigenvalues -- -0.29774 -0.01376 0.05049 0.14818 0.15768 1 1 C 1S 0.07122 -0.04528 -0.06372 -0.03955 -0.07217 2 1PX 0.01847 -0.07525 -0.01168 0.13991 0.09431 3 1PY -0.10342 0.04766 0.10991 0.06291 0.19011 4 1PZ 0.37679 -0.38873 -0.55439 -0.01233 0.13635 5 2 C 1S 0.07120 0.04527 -0.06370 0.03954 -0.07204 6 1PX -0.01900 -0.07551 0.01226 0.13957 -0.09320 7 1PY -0.10326 -0.04726 0.10983 -0.06359 0.19044 8 1PZ -0.37670 -0.38865 0.55446 -0.01234 -0.13630 9 3 C 1S -0.12693 0.13817 -0.06813 -0.06395 -0.07915 10 1PX 0.06599 -0.03368 -0.00356 0.15282 0.07632 11 1PY -0.05927 0.02118 0.07151 0.01306 0.45669 12 1PZ -0.51788 0.54639 -0.39040 0.07063 0.05353 13 4 C 1S -0.12694 -0.13817 -0.06809 0.06396 -0.07906 14 1PX -0.06637 -0.03386 0.00388 0.15274 -0.07398 15 1PY -0.05895 -0.02101 0.07150 -0.01379 0.45732 16 1PZ 0.51793 0.54644 0.39033 0.07068 -0.05349 17 5 H 1S -0.01648 0.02047 -0.01463 0.06493 -0.11519 18 6 H 1S -0.01646 -0.02048 -0.01464 -0.06494 -0.11526 19 7 H 1S 0.06252 -0.04765 0.03191 -0.14272 -0.00048 20 8 H 1S 0.06253 0.04765 0.03189 0.14271 -0.00051 21 9 C 1S 0.00899 0.00634 0.04212 0.18015 0.09731 22 1PX 0.03870 -0.05647 -0.02017 0.60498 -0.10627 23 1PY -0.00648 0.04812 0.05561 -0.02541 0.35963 24 1PZ -0.13314 -0.04619 -0.02892 -0.09554 -0.07760 25 10 H 1S -0.15000 -0.09157 -0.07283 0.05174 0.04565 26 11 H 1S 0.06105 0.03057 0.03929 0.08159 0.19018 27 12 C 1S 0.00901 -0.00633 0.04214 -0.18014 0.09732 28 1PX -0.03874 -0.05673 0.02043 0.60511 0.10795 29 1PY -0.00627 -0.04783 0.05552 0.02236 0.35903 30 1PZ 0.13313 -0.04618 0.02892 -0.09552 0.07755 31 13 H 1S -0.14998 0.09155 -0.07284 -0.05174 0.04566 32 14 H 1S 0.06106 -0.03059 0.03930 -0.08158 0.19015 21 22 23 24 25 V V V V V Eigenvalues -- 0.16931 0.17696 0.17875 0.19132 0.20422 1 1 C 1S 0.18242 0.05811 -0.21186 -0.40218 -0.16463 2 1PX -0.17369 0.46044 0.18463 -0.32035 0.00402 3 1PY -0.22114 0.07975 0.29139 0.09741 0.03806 4 1PZ -0.07174 -0.03968 0.11875 0.10802 0.02074 5 2 C 1S -0.18218 -0.05883 -0.21152 0.40237 0.16469 6 1PX -0.17237 0.45940 -0.18527 -0.32067 0.00387 7 1PY 0.22177 -0.08110 0.29276 -0.09609 -0.03812 8 1PZ -0.07163 -0.04009 -0.11857 0.10812 0.02075 9 3 C 1S -0.00480 -0.19732 0.35943 -0.24977 -0.14982 10 1PX 0.00667 0.21458 -0.29268 0.04941 0.10549 11 1PY 0.49785 -0.00180 0.12149 -0.01876 -0.00758 12 1PZ -0.01569 0.07897 -0.14127 0.06423 0.10933 13 4 C 1S 0.00431 0.19861 0.35900 0.24946 0.14983 14 1PX 0.00380 0.21560 0.29256 0.04922 0.10540 15 1PY -0.49781 0.00103 0.11943 0.01835 0.00700 16 1PZ -0.01590 0.07951 0.14110 0.06410 0.10934 17 5 H 1S -0.03694 0.12442 -0.01575 0.10680 0.10997 18 6 H 1S 0.03686 -0.12445 -0.01535 -0.10675 -0.10999 19 7 H 1S -0.00184 -0.04315 -0.03012 0.18738 0.04187 20 8 H 1S 0.00192 0.04301 -0.03048 -0.18737 -0.04198 21 9 C 1S -0.11661 -0.18946 -0.10328 -0.05899 -0.11328 22 1PX 0.11843 -0.13304 0.08063 0.06775 -0.08496 23 1PY -0.29368 -0.17538 -0.20926 -0.06858 -0.28768 24 1PZ 0.11133 0.22551 0.09177 0.19454 -0.30468 25 10 H 1S -0.06302 -0.15930 -0.04310 -0.16934 0.33963 26 11 H 1S -0.05208 0.08731 -0.00151 0.13913 -0.31721 27 12 C 1S 0.11677 0.18909 -0.10374 0.05908 0.11329 28 1PX 0.12006 -0.13247 -0.08104 0.06815 -0.08350 29 1PY 0.29354 0.17526 -0.20900 0.06840 0.28804 30 1PZ 0.11143 0.22511 -0.09227 0.19461 -0.30467 31 13 H 1S 0.06309 0.15909 -0.04346 0.16936 -0.33960 32 14 H 1S 0.05220 -0.08735 -0.00121 -0.13917 0.31716 26 27 28 29 30 V V V V V Eigenvalues -- 0.21274 0.22054 0.22938 0.22998 0.23370 1 1 C 1S -0.11854 -0.15290 0.17834 0.08843 -0.13689 2 1PX 0.06540 0.09099 -0.15503 0.10570 0.11080 3 1PY -0.15798 -0.10555 0.18316 -0.03244 -0.10967 4 1PZ -0.01264 -0.00598 0.02579 -0.04621 0.02467 5 2 C 1S -0.11849 -0.15290 0.17861 -0.08816 -0.13824 6 1PX -0.06623 -0.09146 0.15580 0.10609 -0.11053 7 1PY -0.15767 -0.10509 0.18245 0.03215 -0.11064 8 1PZ 0.01265 0.00597 -0.02572 -0.04624 -0.02482 9 3 C 1S -0.07786 -0.14978 -0.17924 -0.14445 -0.06418 10 1PX -0.11971 -0.24124 -0.28441 -0.23137 -0.00555 11 1PY -0.05345 0.06228 -0.04219 0.07922 0.16708 12 1PZ 0.05520 -0.00227 0.07691 0.06112 0.04657 13 4 C 1S -0.07786 -0.14972 -0.17951 0.14424 -0.06257 14 1PX 0.11951 0.24153 0.28463 -0.23142 0.00435 15 1PY -0.05403 0.06106 -0.04349 -0.07816 0.16736 16 1PZ -0.05516 0.00234 -0.07697 0.06099 -0.04597 17 5 H 1S 0.25022 0.23118 -0.32983 0.00972 0.21361 18 6 H 1S 0.25021 0.23116 -0.33001 -0.01020 0.21536 19 7 H 1S 0.17217 0.31816 0.37675 0.30723 0.05995 20 8 H 1S 0.17222 0.31810 0.37731 -0.30678 0.05719 21 9 C 1S -0.11583 -0.10738 0.06916 -0.29188 0.35713 22 1PX 0.11514 -0.02686 -0.04017 0.10743 -0.19755 23 1PY 0.15343 -0.01732 -0.04240 0.17053 -0.10999 24 1PZ 0.32130 -0.30213 0.09980 -0.07501 0.09077 25 10 H 1S -0.19659 0.32424 -0.13500 0.28138 -0.31389 26 11 H 1S 0.38189 -0.09529 -0.04161 0.29744 -0.29791 27 12 C 1S -0.11582 -0.10734 0.06891 0.29192 0.35510 28 1PX -0.11438 0.02678 0.03977 0.10658 0.19756 29 1PY 0.15400 -0.01739 -0.04246 -0.17110 -0.10982 30 1PZ -0.32138 0.30211 -0.09974 -0.07517 -0.09074 31 13 H 1S -0.19664 0.32420 -0.13475 -0.28157 -0.31256 32 14 H 1S 0.38195 -0.09530 -0.04131 -0.29740 -0.29615 31 32 V V Eigenvalues -- 0.23381 0.23708 1 1 C 1S -0.16115 -0.12253 2 1PX -0.10078 0.15524 3 1PY -0.18740 -0.39274 4 1PZ 0.01776 -0.04468 5 2 C 1S 0.15991 0.12249 6 1PX -0.10084 0.15720 7 1PY 0.18694 0.39192 8 1PZ 0.01757 -0.04467 9 3 C 1S 0.19539 0.03826 10 1PX 0.24695 -0.20595 11 1PY 0.04146 -0.02195 12 1PZ -0.07138 -0.02671 13 4 C 1S -0.19579 -0.03823 14 1PX 0.24666 -0.20586 15 1PY -0.04129 0.02299 16 1PZ -0.07167 -0.02673 17 5 H 1S 0.21110 0.43735 18 6 H 1S -0.20917 -0.43730 19 7 H 1S -0.33240 0.13352 20 8 H 1S 0.33268 -0.13356 21 9 C 1S -0.25389 0.17494 22 1PX -0.06612 0.01008 23 1PY 0.14467 0.01460 24 1PZ -0.00430 -0.00205 25 10 H 1S 0.17042 -0.10188 26 11 H 1S 0.21783 -0.09592 27 12 C 1S 0.25676 -0.17493 28 1PX -0.06526 0.01001 29 1PY -0.14524 -0.01465 30 1PZ -0.00494 -0.00208 31 13 H 1S -0.17289 0.10186 32 14 H 1S -0.22026 0.09593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15990 2 1PX -0.03606 0.98506 3 1PY 0.02051 -0.02748 1.04472 4 1PZ 0.08334 -0.02442 -0.04932 0.96792 5 2 C 1S 0.27102 0.47549 -0.02179 -0.09925 1.15988 6 1PX -0.47560 -0.64601 0.01404 0.13066 0.03615 7 1PY -0.01938 -0.01028 0.09486 0.03188 0.02034 8 1PZ 0.09926 0.13051 -0.03255 0.33400 -0.08333 9 3 C 1S -0.00591 -0.00535 0.00917 0.00213 0.23460 10 1PX 0.01051 0.01652 0.00737 -0.01425 -0.24054 11 1PY -0.00841 -0.02318 0.01268 0.01556 0.39587 12 1PZ -0.00526 0.04522 0.00168 -0.00087 -0.20304 13 4 C 1S 0.23458 -0.24316 -0.34706 -0.26332 -0.00591 14 1PX 0.24249 -0.11810 -0.30836 -0.12244 -0.01055 15 1PY 0.39464 -0.34372 -0.43392 -0.17641 -0.00836 16 1PZ 0.20308 -0.03491 -0.29192 0.83676 0.00525 17 5 H 1S 0.58259 -0.36746 0.69954 0.06143 -0.01917 18 6 H 1S -0.01917 -0.02702 0.00487 0.00726 0.58259 19 7 H 1S 0.03722 0.05325 -0.00348 -0.00591 -0.01562 20 8 H 1S -0.01563 0.01796 0.01791 0.06299 0.03722 21 9 C 1S -0.00424 0.00161 0.00648 0.01202 -0.01850 22 1PX -0.00075 0.00174 -0.01382 -0.01860 -0.00912 23 1PY -0.01355 0.02584 0.01792 0.04398 -0.01365 24 1PZ -0.01400 -0.00262 0.01036 -0.07856 0.00844 25 10 H 1S -0.01307 -0.00818 0.01971 -0.11986 0.00004 26 11 H 1S 0.04613 -0.02811 -0.05713 0.03694 0.00650 27 12 C 1S -0.01850 -0.00452 0.00997 0.02670 -0.00423 28 1PX 0.00904 -0.01994 -0.01314 -0.02257 0.00068 29 1PY -0.01369 -0.01498 0.00087 0.00530 -0.01355 30 1PZ -0.00843 -0.00978 0.00351 -0.00283 0.01400 31 13 H 1S 0.00004 0.00790 0.00120 -0.00331 -0.01306 32 14 H 1S 0.00650 -0.00053 -0.00282 -0.00214 0.04613 6 7 8 9 10 6 1PX 0.98535 7 1PY 0.02778 1.04444 8 1PZ -0.02416 0.04943 0.96793 9 3 C 1S 0.24141 -0.34831 0.26330 1.17536 10 1PX -0.11481 0.30681 -0.12142 0.05072 1.02796 11 1PY 0.34211 -0.43720 0.17698 0.00796 -0.00082 12 1PZ -0.03337 0.29201 0.83679 0.09980 -0.03261 13 4 C 1S 0.00540 0.00914 -0.00213 0.00618 0.00533 14 1PX 0.01660 -0.00739 -0.01434 -0.00524 0.00732 15 1PY 0.02316 0.01260 -0.01549 0.01478 -0.00635 16 1PZ 0.04522 -0.00190 -0.00087 -0.09637 0.04166 17 5 H 1S 0.02705 0.00473 -0.00727 0.03304 -0.03027 18 6 H 1S 0.37099 0.69767 -0.06143 -0.01708 0.01822 19 7 H 1S -0.01786 0.01799 -0.06299 0.58326 0.78530 20 8 H 1S -0.05326 -0.00321 0.00591 -0.00163 -0.00037 21 9 C 1S 0.00457 0.00995 -0.02668 -0.00068 0.00911 22 1PX -0.01979 0.01325 -0.02257 -0.00130 0.01740 23 1PY 0.01508 0.00073 -0.00518 -0.01311 -0.00282 24 1PZ -0.00980 -0.00346 -0.00283 0.00143 -0.00626 25 10 H 1S -0.00790 0.00124 0.00331 0.01423 -0.00725 26 11 H 1S 0.00052 -0.00282 0.00214 0.03285 -0.02709 27 12 C 1S -0.00157 0.00649 -0.01202 0.23111 -0.23326 28 1PX 0.00168 0.01390 -0.01883 0.21445 -0.09038 29 1PY -0.02575 0.01799 -0.04388 0.42108 -0.34383 30 1PZ -0.00268 -0.01034 -0.07856 0.15235 -0.11472 31 13 H 1S 0.00829 0.01965 0.11986 -0.00065 0.00112 32 14 H 1S 0.02782 -0.05727 -0.03696 -0.00320 0.00641 11 12 13 14 15 11 1PY 0.95553 12 1PZ 0.02843 0.95600 13 4 C 1S 0.01475 0.09638 1.17538 14 1PX 0.00624 0.04195 -0.05066 1.02796 15 1PY -0.01538 0.04808 0.00823 0.00046 0.95552 16 1PZ -0.04828 -0.29886 -0.09981 -0.03276 -0.02828 17 5 H 1S 0.05037 -0.03708 -0.01708 -0.01838 -0.03117 18 6 H 1S -0.03126 0.03886 0.03303 0.03052 0.05022 19 7 H 1S -0.00644 -0.09675 -0.00163 0.00034 -0.00518 20 8 H 1S -0.00518 -0.03245 0.58327 -0.78533 -0.00250 21 9 C 1S -0.00081 -0.00329 0.23111 0.23143 -0.36464 22 1PX 0.01699 0.01897 -0.21232 -0.08714 0.30125 23 1PY 0.01125 -0.01267 0.42214 0.34186 -0.48131 24 1PZ 0.01202 0.03294 -0.15239 -0.11380 0.19405 25 10 H 1S 0.01160 0.04716 -0.00064 -0.00107 0.01080 26 11 H 1S -0.05047 -0.01781 -0.00320 -0.00646 -0.01047 27 12 C 1S -0.36348 -0.07278 -0.00069 -0.00911 -0.00077 28 1PX -0.30322 -0.04137 0.00123 0.01732 -0.01701 29 1PY -0.47810 -0.09619 -0.01311 0.00279 0.01133 30 1PZ -0.19342 0.13074 -0.00143 -0.00632 -0.01199 31 13 H 1S 0.01080 -0.04922 0.01424 0.00732 0.01157 32 14 H 1S -0.01050 0.02027 0.03285 0.02684 -0.05061 16 17 18 19 20 16 1PZ 0.95597 17 5 H 1S -0.03887 0.86976 18 6 H 1S 0.03710 -0.00829 0.86975 19 7 H 1S 0.03245 -0.01105 -0.00840 0.87518 20 8 H 1S 0.09664 -0.00840 -0.01105 0.01131 0.87518 21 9 C 1S 0.07280 0.03330 0.00835 0.03515 -0.02403 22 1PX -0.04094 -0.02301 0.00431 0.06276 0.01099 23 1PY 0.09644 0.05216 0.00424 0.00592 -0.03189 24 1PZ 0.13073 -0.01293 -0.00724 -0.01259 0.01867 25 10 H 1S 0.04923 0.00572 -0.00390 -0.00249 0.00627 26 11 H 1S -0.02026 -0.01353 0.00939 -0.01058 -0.00390 27 12 C 1S 0.00329 0.00835 0.03330 -0.02403 0.03515 28 1PX 0.01905 -0.00429 0.02327 -0.01116 -0.06273 29 1PY 0.01257 0.00426 0.05206 -0.03183 0.00624 30 1PZ 0.03294 0.00724 0.01293 -0.01866 0.01259 31 13 H 1S -0.04715 -0.00390 0.00571 0.00627 -0.00249 32 14 H 1S 0.01783 0.00939 -0.01353 -0.00390 -0.01058 21 22 23 24 25 21 9 C 1S 1.08452 22 1PX -0.01909 0.99687 23 1PY -0.03342 0.03098 1.05679 24 1PZ 0.02249 0.00267 0.03917 1.12235 25 10 H 1S 0.50618 -0.11407 -0.10327 0.82038 0.85439 26 11 H 1S 0.49942 -0.33748 -0.65520 -0.41922 0.02174 27 12 C 1S 0.20153 0.43176 0.02859 -0.08702 0.00196 28 1PX -0.43161 -0.71155 -0.02718 0.16015 0.00257 29 1PY 0.03077 0.03123 0.08805 -0.00639 0.00079 30 1PZ 0.08701 0.16017 0.00558 0.03454 -0.01338 31 13 H 1S 0.00196 -0.00258 0.00080 0.01338 0.06826 32 14 H 1S -0.01004 -0.00597 -0.00622 0.00164 -0.01582 26 27 28 29 30 26 11 H 1S 0.86771 27 12 C 1S -0.01004 1.08452 28 1PX 0.00595 0.01892 0.99655 29 1PY -0.00625 -0.03352 -0.03068 1.05710 30 1PZ -0.00164 -0.02250 0.00247 -0.03917 1.12235 31 13 H 1S -0.01581 0.50619 0.11357 -0.10397 -0.82035 32 14 H 1S 0.00190 0.49941 0.33416 -0.65683 0.41933 31 32 31 13 H 1S 0.85439 32 14 H 1S 0.02174 0.86771 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15990 2 1PX 0.00000 0.98506 3 1PY 0.00000 0.00000 1.04472 4 1PZ 0.00000 0.00000 0.00000 0.96792 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15988 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98535 7 1PY 0.00000 1.04444 8 1PZ 0.00000 0.00000 0.96793 9 3 C 1S 0.00000 0.00000 0.00000 1.17536 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02796 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95553 12 1PZ 0.00000 0.95600 13 4 C 1S 0.00000 0.00000 1.17538 14 1PX 0.00000 0.00000 0.00000 1.02796 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95552 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95597 17 5 H 1S 0.00000 0.86976 18 6 H 1S 0.00000 0.00000 0.86975 19 7 H 1S 0.00000 0.00000 0.00000 0.87518 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87518 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08452 22 1PX 0.00000 0.99687 23 1PY 0.00000 0.00000 1.05679 24 1PZ 0.00000 0.00000 0.00000 1.12235 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85439 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86771 27 12 C 1S 0.00000 1.08452 28 1PX 0.00000 0.00000 0.99655 29 1PY 0.00000 0.00000 0.00000 1.05710 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12235 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85439 32 14 H 1S 0.00000 0.86771 Gross orbital populations: 1 1 1 C 1S 1.15990 2 1PX 0.98506 3 1PY 1.04472 4 1PZ 0.96792 5 2 C 1S 1.15988 6 1PX 0.98535 7 1PY 1.04444 8 1PZ 0.96793 9 3 C 1S 1.17536 10 1PX 1.02796 11 1PY 0.95553 12 1PZ 0.95600 13 4 C 1S 1.17538 14 1PX 1.02796 15 1PY 0.95552 16 1PZ 0.95597 17 5 H 1S 0.86976 18 6 H 1S 0.86975 19 7 H 1S 0.87518 20 8 H 1S 0.87518 21 9 C 1S 1.08452 22 1PX 0.99687 23 1PY 1.05679 24 1PZ 1.12235 25 10 H 1S 0.85439 26 11 H 1S 0.86771 27 12 C 1S 1.08452 28 1PX 0.99655 29 1PY 1.05710 30 1PZ 1.12235 31 13 H 1S 0.85439 32 14 H 1S 0.86771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114835 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869758 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869754 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875178 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.260534 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854387 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867713 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.854390 0.000000 14 H 0.000000 0.867712 Mulliken charges: 1 1 C -0.157597 2 C -0.157596 3 C -0.114851 4 C -0.114835 5 H 0.130242 6 H 0.130246 7 H 0.124823 8 H 0.124822 9 C -0.260534 10 H 0.145613 11 H 0.132287 12 C -0.260520 13 H 0.145610 14 H 0.132288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027354 2 C -0.027349 3 C 0.009972 4 C 0.009987 9 C 0.017366 12 C 0.017378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= -0.6564 Z= 0.0000 Tot= 0.6564 N-N= 1.311089383818D+02 E-N=-2.232622009373D+02 KE=-1.939969881805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044231 -1.060598 2 O -0.922213 -0.934190 3 O -0.916626 -0.926249 4 O -0.759490 -0.764035 5 O -0.751147 -0.750454 6 O -0.614705 -0.637825 7 O -0.614216 -0.603797 8 O -0.553061 -0.564580 9 O -0.502861 -0.445859 10 O -0.497728 -0.493448 11 O -0.488012 -0.481639 12 O -0.464879 -0.476080 13 O -0.431641 -0.420099 14 O -0.421672 -0.417153 15 O -0.369325 -0.384983 16 O -0.297737 -0.338859 17 V -0.013760 -0.290817 18 V 0.050490 -0.248304 19 V 0.148183 -0.180497 20 V 0.157681 -0.178100 21 V 0.169309 -0.163534 22 V 0.176958 -0.180445 23 V 0.178752 -0.189988 24 V 0.191317 -0.219967 25 V 0.204217 -0.224393 26 V 0.212739 -0.224752 27 V 0.220538 -0.220730 28 V 0.229378 -0.218281 29 V 0.229982 -0.226116 30 V 0.233702 -0.219913 31 V 0.233811 -0.212802 32 V 0.237080 -0.197358 Total kinetic energy from orbitals=-1.939969881805D+01 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 -0.092286606 0.030881329 -0.086084536 2 6 -0.092270346 -0.030866000 0.086066566 3 6 0.103320013 0.052735235 -0.102450286 4 6 0.103338683 -0.052741834 0.102461323 5 1 -0.008870538 0.001967999 0.000437504 6 1 -0.008866112 -0.001967339 -0.000439182 7 1 0.003123414 0.006437920 0.014529031 8 1 0.003131826 -0.006445984 -0.014522948 9 6 -0.005152472 -0.003746330 -0.020806414 10 1 0.001994236 0.000961438 0.000785536 11 1 -0.002149435 -0.001963291 0.000916318 12 6 -0.005157643 0.003746773 0.020813733 13 1 0.001995638 -0.000961708 -0.000787728 14 1 -0.002150657 0.001961793 -0.000918918 ------------------------------------------------------------------- Cartesian Forces: Max 0.103338683 RMS 0.044543455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128214178 RMS 0.022934130 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 --- 0.00553 0.00841 0.01090 0.01120 0.01341 Eigenvalues --- 0.01863 0.01949 0.03301 0.03906 0.05342 Eigenvalues --- 0.05733 0.09017 0.09907 0.09930 0.10363 Eigenvalues --- 0.11883 0.13088 0.14390 0.15083 0.17746 Eigenvalues --- 0.17871 0.22239 0.27683 0.29574 0.29684 Eigenvalues --- 0.31903 0.31976 0.32513 0.32514 0.32514 Eigenvalues --- 0.32514 0.34955 0.34955 0.35059 0.35060 Eigenvalues --- 0.35825 RFO step: Lambda=-1.02354277D-01 EMin= 5.53127337D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04428176 RMS(Int)= 0.00150306 Iteration 2 RMS(Cart)= 0.00168884 RMS(Int)= 0.00041163 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00041163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 -0.01899 0.00000 -0.02608 -0.02614 2.73590 R2 2.87255 -0.12821 0.00000 -0.19942 -0.19954 2.67301 R3 2.05578 -0.00702 0.00000 -0.00968 -0.00968 2.04610 R4 2.87240 -0.12818 0.00000 -0.19933 -0.19945 2.67295 R5 2.05578 -0.00701 0.00000 -0.00968 -0.00968 2.04610 R6 2.05749 -0.00657 0.00000 -0.00908 -0.00908 2.04840 R7 2.83331 -0.00738 0.00000 -0.00887 -0.00875 2.82456 R8 2.05749 -0.00657 0.00000 -0.00909 -0.00909 2.04840 R9 2.83331 -0.00738 0.00000 -0.00887 -0.00875 2.82456 R10 2.09915 0.00071 0.00000 0.00104 0.00104 2.10019 R11 2.09913 0.00052 0.00000 0.00077 0.00077 2.09990 R12 2.91588 -0.01209 0.00000 -0.01863 -0.01859 2.89729 R13 2.09913 0.00072 0.00000 0.00105 0.00105 2.10017 R14 2.09914 0.00052 0.00000 0.00077 0.00077 2.09991 A1 2.04218 0.01451 0.00000 0.03055 0.02942 2.07160 A2 2.04087 -0.00061 0.00000 0.00530 0.00512 2.04599 A3 2.12792 -0.00938 0.00000 -0.01526 -0.01559 2.11233 A4 2.04221 0.01451 0.00000 0.03056 0.02942 2.07163 A5 2.04087 -0.00061 0.00000 0.00529 0.00512 2.04599 A6 2.12791 -0.00938 0.00000 -0.01525 -0.01558 2.11233 A7 2.05305 -0.00583 0.00000 -0.00457 -0.00559 2.04746 A8 1.95283 0.01036 0.00000 0.03476 0.03385 1.98668 A9 2.00348 0.00523 0.00000 0.01944 0.01875 2.02224 A10 2.05315 -0.00584 0.00000 -0.00460 -0.00561 2.04753 A11 1.95275 0.01037 0.00000 0.03478 0.03387 1.98662 A12 2.00349 0.00523 0.00000 0.01944 0.01876 2.02224 A13 1.89300 -0.00139 0.00000 -0.00884 -0.00865 1.88435 A14 1.89304 0.01284 0.00000 0.02589 0.02585 1.91890 A15 2.01888 -0.01690 0.00000 -0.02564 -0.02596 1.99293 A16 1.84109 -0.00180 0.00000 0.00067 0.00063 1.84172 A17 1.90477 0.00774 0.00000 0.00862 0.00828 1.91306 A18 1.90480 0.00074 0.00000 0.00153 0.00193 1.90673 A19 2.01888 -0.01691 0.00000 -0.02565 -0.02597 1.99292 A20 1.89304 -0.00139 0.00000 -0.00884 -0.00865 1.88439 A21 1.89300 0.01284 0.00000 0.02590 0.02586 1.91886 A22 1.90480 0.00774 0.00000 0.00862 0.00829 1.91309 A23 1.90477 0.00074 0.00000 0.00154 0.00193 1.90670 A24 1.84110 -0.00180 0.00000 0.00067 0.00063 1.84173 D1 -0.78139 0.01601 0.00000 0.08663 0.08706 -0.69433 D2 2.75087 0.00659 0.00000 0.03724 0.03724 2.78811 D3 2.75093 0.00660 0.00000 0.03724 0.03725 2.78818 D4 0.00001 -0.00282 0.00000 -0.01215 -0.01258 -0.01257 D5 3.12940 -0.00132 0.00000 -0.00108 -0.00093 3.12847 D6 0.75423 -0.01524 0.00000 -0.06764 -0.06732 0.68691 D7 -0.42376 0.01108 0.00000 0.05658 0.05633 -0.36743 D8 -2.79893 -0.00285 0.00000 -0.00998 -0.01006 -2.80899 D9 3.12926 -0.00132 0.00000 -0.00108 -0.00094 3.12832 D10 0.75411 -0.01524 0.00000 -0.06764 -0.06733 0.68678 D11 -0.42384 0.01108 0.00000 0.05658 0.05632 -0.36752 D12 -2.79899 -0.00285 0.00000 -0.00998 -0.01006 -2.80905 D13 -0.74343 0.00243 0.00000 0.02659 0.02710 -0.71634 D14 1.40253 -0.00047 0.00000 0.01277 0.01343 1.41596 D15 -2.88933 0.00331 0.00000 0.02233 0.02300 -2.86633 D16 -3.14154 -0.00585 0.00000 -0.02651 -0.02685 3.11479 D17 -0.99558 -0.00875 0.00000 -0.04034 -0.04052 -1.03610 D18 0.99575 -0.00496 0.00000 -0.03078 -0.03095 0.96480 D19 1.40233 -0.00047 0.00000 0.01277 0.01344 1.41576 D20 -2.88954 0.00331 0.00000 0.02233 0.02300 -2.86653 D21 -0.74357 0.00242 0.00000 0.02659 0.02710 -0.71647 D22 -0.99585 -0.00874 0.00000 -0.04032 -0.04050 -1.03635 D23 0.99547 -0.00496 0.00000 -0.03076 -0.03093 0.96454 D24 3.14144 -0.00584 0.00000 -0.02650 -0.02684 3.11460 D25 0.78330 -0.01258 0.00000 -0.04027 -0.04000 0.74331 D26 -1.35644 -0.00471 0.00000 -0.01696 -0.01675 -1.37318 D27 2.92298 -0.00718 0.00000 -0.02326 -0.02310 2.89987 D28 -1.35636 -0.00472 0.00000 -0.01697 -0.01676 -1.37312 D29 2.78708 0.00315 0.00000 0.00634 0.00649 2.79357 D30 0.78331 0.00069 0.00000 0.00004 0.00013 0.78344 D31 2.92306 -0.00718 0.00000 -0.02327 -0.02311 2.89994 D32 0.78332 0.00069 0.00000 0.00004 0.00014 0.78345 D33 -1.22046 -0.00178 0.00000 -0.00626 -0.00622 -1.22668 Item Value Threshold Converged? Maximum Force 0.128214 0.000450 NO RMS Force 0.022934 0.000300 NO Maximum Displacement 0.121719 0.001800 NO RMS Displacement 0.045174 0.001200 NO Predicted change in Energy=-5.056176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226653 0.723322 -0.029394 2 6 0 1.226684 -0.723260 0.029431 3 6 0 0.059957 -1.384735 0.478779 4 6 0 0.059886 1.384725 -0.478842 5 1 0 2.189409 1.218553 -0.043473 6 1 0 2.189464 -1.218444 0.043517 7 1 0 0.080221 -2.468267 0.501904 8 1 0 0.080053 2.468252 -0.502139 9 6 0 -1.210488 0.766509 0.009086 10 1 0 -1.391675 1.127279 1.044540 11 1 0 -2.068421 1.139934 -0.590338 12 6 0 -1.210472 -0.766563 -0.009054 13 1 0 -1.391792 -1.127367 -1.044464 14 1 0 -2.068321 -1.139976 0.590509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447777 0.000000 3 C 2.462382 1.414466 0.000000 4 C 1.414497 2.462389 2.930350 0.000000 5 H 1.082751 2.168592 3.403589 2.179914 0.000000 6 H 2.168589 1.082752 2.179886 3.403594 2.438549 7 H 3.432612 2.140715 1.083968 3.975906 4.282377 8 H 2.140785 3.432648 3.975942 1.083964 2.494294 9 C 2.437827 2.856507 2.542144 1.494695 3.430219 10 H 2.858698 3.363144 2.955932 2.119905 3.743829 11 H 3.368344 3.835794 3.470873 2.145238 4.293525 12 C 2.856528 2.437844 1.494694 2.542155 3.937139 13 H 3.363283 2.858840 2.119925 2.955995 4.396627 14 H 3.835755 3.368311 2.145218 3.470864 4.908448 6 7 8 9 10 6 H 0.000000 7 H 2.494209 0.000000 8 H 4.282416 5.037591 0.000000 9 C 3.937118 3.517468 2.196081 0.000000 10 H 4.396478 3.922867 2.521191 1.111372 0.000000 11 H 4.908493 4.339213 2.527478 1.111218 1.769455 12 C 3.430237 2.196080 3.517473 1.533180 2.174748 13 H 3.743981 2.521129 3.922871 2.174766 3.073657 14 H 4.293494 2.527537 4.339205 2.169935 2.409241 11 12 13 14 11 H 0.000000 12 C 2.169953 0.000000 13 H 2.409297 1.111364 0.000000 14 H 2.567565 1.111224 1.769459 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716561 1.260001 0.103082 2 6 0 0.716468 1.260051 -0.103044 3 6 0 1.448849 0.093335 0.218061 4 6 0 -1.448855 0.093223 -0.218128 5 1 0 -1.206059 2.222750 0.179605 6 1 0 1.205896 2.222838 -0.179555 7 1 0 2.518408 0.113614 0.043081 8 1 0 -2.518442 0.113375 -0.043319 9 6 0 -0.751967 -1.177140 0.148802 10 1 0 -0.917734 -1.358327 1.232703 11 1 0 -1.228490 -2.035081 -0.372416 12 6 0 0.752056 -1.177104 -0.148779 13 1 0 0.917870 -1.358424 -1.232642 14 1 0 1.228616 -2.034946 0.372581 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1111948 4.9513465 2.6554104 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7347916701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.001690 -0.001279 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.781381347390E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0040 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 -0.042818564 0.025473635 -0.065911207 2 6 -0.042802604 -0.025462174 0.065898938 3 6 0.058148987 0.022125914 -0.076789751 4 6 0.058164174 -0.022132048 0.076796459 5 1 -0.000087182 0.001990766 0.001623199 6 1 -0.000085666 -0.001990425 -0.001623757 7 1 -0.002077463 -0.000063835 0.014947483 8 1 -0.002072642 0.000059205 -0.014943432 9 6 -0.013220333 0.000476390 -0.018938712 10 1 0.000931770 0.000742717 0.000873637 11 1 -0.000895656 -0.000982619 0.000757086 12 6 -0.013221700 -0.000476460 0.018944973 13 1 0.000933200 -0.000742485 -0.000875238 14 1 -0.000896321 0.000981418 -0.000759679 ------------------------------------------------------------------- Cartesian Forces: Max 0.076796459 RMS 0.028757215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059248058 RMS 0.011468032 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.03D-02 DEPred=-5.06D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0750D+00 Trust test= 9.95D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00804 0.01032 0.01063 0.01220 Eigenvalues --- 0.01545 0.01701 0.03375 0.03913 0.05387 Eigenvalues --- 0.05804 0.09020 0.09693 0.09720 0.10800 Eigenvalues --- 0.12484 0.13163 0.14817 0.15340 0.17680 Eigenvalues --- 0.18163 0.22196 0.27029 0.29102 0.29512 Eigenvalues --- 0.31866 0.32509 0.32513 0.32514 0.32514 Eigenvalues --- 0.33251 0.34955 0.34988 0.35060 0.35200 Eigenvalues --- 0.44396 RFO step: Lambda=-1.69728551D-02 EMin= 5.51246092D-03 Quartic linear search produced a step of 0.67171. Iteration 1 RMS(Cart)= 0.04133559 RMS(Int)= 0.01404024 Iteration 2 RMS(Cart)= 0.01155763 RMS(Int)= 0.00480332 Iteration 3 RMS(Cart)= 0.00023626 RMS(Int)= 0.00479972 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00479972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73590 0.00597 -0.01756 0.06276 0.04324 2.77914 R2 2.67301 -0.05925 -0.13403 -0.01471 -0.15054 2.52247 R3 2.04610 0.00081 -0.00650 0.01658 0.01008 2.05618 R4 2.67295 -0.05922 -0.13397 -0.01467 -0.15043 2.52252 R5 2.04610 0.00081 -0.00650 0.01658 0.01008 2.05618 R6 2.04840 0.00034 -0.00610 0.01375 0.00765 2.05605 R7 2.82456 0.00490 -0.00588 0.03684 0.03298 2.85754 R8 2.04840 0.00034 -0.00611 0.01375 0.00764 2.05604 R9 2.82456 0.00490 -0.00588 0.03684 0.03298 2.85755 R10 2.10019 0.00090 0.00070 0.00279 0.00349 2.10368 R11 2.09990 -0.00005 0.00052 -0.00128 -0.00077 2.09913 R12 2.89729 0.00058 -0.01249 0.02582 0.01437 2.91166 R13 2.10017 0.00090 0.00070 0.00279 0.00350 2.10367 R14 2.09991 -0.00005 0.00051 -0.00128 -0.00077 2.09914 A1 2.07160 0.00646 0.01976 0.03301 0.03753 2.10913 A2 2.04599 -0.00101 0.00344 -0.00608 -0.00623 2.03977 A3 2.11233 -0.00184 -0.01047 0.02731 0.01356 2.12589 A4 2.07163 0.00646 0.01976 0.03299 0.03752 2.10915 A5 2.04599 -0.00101 0.00344 -0.00608 -0.00623 2.03976 A6 2.11233 -0.00184 -0.01047 0.02730 0.01355 2.12588 A7 2.04746 -0.00104 -0.00375 0.05574 0.04332 2.09079 A8 1.98668 0.00931 0.02274 0.07220 0.08363 2.07031 A9 2.02224 0.00046 0.01260 0.00281 0.00314 2.02538 A10 2.04753 -0.00105 -0.00377 0.05573 0.04329 2.09082 A11 1.98662 0.00932 0.02275 0.07224 0.08368 2.07030 A12 2.02224 0.00046 0.01260 0.00281 0.00314 2.02538 A13 1.88435 -0.00249 -0.00581 -0.01747 -0.01957 1.86478 A14 1.91890 0.00830 0.01736 0.01823 0.03306 1.95196 A15 1.99293 -0.00874 -0.01743 0.00017 -0.01920 1.97373 A16 1.84172 -0.00099 0.00043 -0.00553 -0.00524 1.83649 A17 1.91306 0.00447 0.00556 0.00181 0.00459 1.91765 A18 1.90673 0.00004 0.00129 0.00210 0.00672 1.91345 A19 1.99292 -0.00874 -0.01744 0.00017 -0.01921 1.97370 A20 1.88439 -0.00249 -0.00581 -0.01748 -0.01957 1.86481 A21 1.91886 0.00830 0.01737 0.01823 0.03307 1.95194 A22 1.91309 0.00447 0.00557 0.00181 0.00460 1.91769 A23 1.90670 0.00004 0.00130 0.00210 0.00673 1.91343 A24 1.84173 -0.00099 0.00042 -0.00554 -0.00524 1.83649 D1 -0.69433 0.01773 0.05848 0.28329 0.34011 -0.35422 D2 2.78811 0.00701 0.02501 0.11064 0.13568 2.92379 D3 2.78818 0.00701 0.02502 0.11061 0.13564 2.92382 D4 -0.01257 -0.00370 -0.00845 -0.06204 -0.06879 -0.08136 D5 3.12847 -0.00192 -0.00063 -0.02926 -0.02540 3.10307 D6 0.68691 -0.01371 -0.04522 -0.20224 -0.24945 0.43746 D7 -0.36743 0.00947 0.03784 0.14356 0.18565 -0.18178 D8 -2.80899 -0.00232 -0.00676 -0.02942 -0.03840 -2.84740 D9 3.12832 -0.00193 -0.00063 -0.02925 -0.02539 3.10293 D10 0.68678 -0.01371 -0.04522 -0.20218 -0.24939 0.43739 D11 -0.36752 0.00947 0.03783 0.14354 0.18563 -0.18189 D12 -2.80905 -0.00232 -0.00676 -0.02940 -0.03838 -2.84743 D13 -0.71634 0.00426 0.01820 0.09361 0.11663 -0.59971 D14 1.41596 0.00234 0.00902 0.08321 0.09637 1.51233 D15 -2.86633 0.00414 0.01545 0.07661 0.09630 -2.77003 D16 3.11479 -0.00665 -0.01803 -0.09827 -0.11435 3.00044 D17 -1.03610 -0.00856 -0.02721 -0.10867 -0.13461 -1.17070 D18 0.96480 -0.00676 -0.02079 -0.11527 -0.13468 0.83013 D19 1.41576 0.00235 0.00902 0.08328 0.09644 1.51220 D20 -2.86653 0.00414 0.01545 0.07668 0.09636 -2.77017 D21 -0.71647 0.00426 0.01820 0.09368 0.11669 -0.59978 D22 -1.03635 -0.00856 -0.02720 -0.10864 -0.13457 -1.17092 D23 0.96454 -0.00676 -0.02078 -0.11524 -0.13464 0.82990 D24 3.11460 -0.00664 -0.01803 -0.09824 -0.11432 3.00029 D25 0.74331 -0.01030 -0.02687 -0.07120 -0.09249 0.65082 D26 -1.37318 -0.00436 -0.01125 -0.05003 -0.05781 -1.43100 D27 2.89987 -0.00567 -0.01552 -0.04558 -0.05788 2.84199 D28 -1.37312 -0.00436 -0.01126 -0.05003 -0.05782 -1.43094 D29 2.79357 0.00158 0.00436 -0.02886 -0.02314 2.77043 D30 0.78344 0.00027 0.00009 -0.02441 -0.02321 0.76023 D31 2.89994 -0.00567 -0.01552 -0.04558 -0.05788 2.84206 D32 0.78345 0.00027 0.00009 -0.02441 -0.02321 0.76025 D33 -1.22668 -0.00104 -0.00418 -0.01995 -0.02327 -1.24995 Item Value Threshold Converged? Maximum Force 0.059248 0.000450 NO RMS Force 0.011468 0.000300 NO Maximum Displacement 0.168958 0.001800 NO RMS Displacement 0.049736 0.001200 NO Predicted change in Energy=-4.023380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219883 0.728112 -0.103046 2 6 0 1.219917 -0.728033 0.103044 3 6 0 0.091808 -1.377426 0.398865 4 6 0 0.091759 1.377419 -0.398885 5 1 0 2.189676 1.220593 -0.132882 6 1 0 2.189738 -1.220462 0.132873 7 1 0 0.104715 -2.459442 0.512232 8 1 0 0.104584 2.459415 -0.512392 9 6 0 -1.226275 0.769932 0.025780 10 1 0 -1.419402 1.113742 1.066816 11 1 0 -2.074786 1.163408 -0.573476 12 6 0 -1.226263 -0.769993 -0.025744 13 1 0 -1.419485 -1.113845 -1.066742 14 1 0 -2.074712 -1.163457 0.573618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470656 0.000000 3 C 2.440852 1.334860 0.000000 4 C 1.334836 2.440820 2.868027 0.000000 5 H 1.088083 2.189346 3.381347 2.120521 0.000000 6 H 2.189342 1.088085 2.120542 3.381312 2.455479 7 H 3.432589 2.099735 1.088015 3.943578 4.278538 8 H 2.099731 3.432573 3.943590 1.088010 2.454856 9 C 2.449905 2.869447 2.547093 1.512149 3.449201 10 H 2.912579 3.359613 2.989287 2.121653 3.804752 11 H 3.356432 3.858795 3.477847 2.184079 4.287544 12 C 2.869482 2.449928 1.512144 2.547115 3.955066 13 H 3.359729 2.912678 2.121670 2.989362 4.398606 14 H 3.858790 3.356429 2.184062 3.477845 4.936379 6 7 8 9 10 6 H 0.000000 7 H 2.454854 0.000000 8 H 4.278520 5.024442 0.000000 9 C 3.955033 3.526616 2.217018 0.000000 10 H 4.398484 3.924047 2.574348 1.113220 0.000000 11 H 4.936389 4.365092 2.536340 1.110812 1.767075 12 C 3.449224 2.217016 3.526621 1.540786 2.186195 13 H 3.804857 2.574291 3.924064 2.186218 3.084512 14 H 4.287545 2.536384 4.365084 2.181276 2.420395 11 12 13 14 11 H 0.000000 12 C 2.181293 0.000000 13 H 2.420457 1.113214 0.000000 14 H 2.594249 1.110816 1.767077 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 -1.254255 -0.729682 0.022178 2 6 0 -1.248010 0.740293 -0.022159 3 6 0 -0.116962 1.425683 0.159007 4 6 0 -0.129089 -1.424629 -0.159033 5 1 0 -2.226133 -1.215924 0.076464 6 1 0 -2.215728 1.234768 -0.076434 7 1 0 -0.125231 2.511273 0.086868 8 1 0 -0.146551 -2.510113 -0.087035 9 6 0 1.191799 -0.759452 0.156224 10 1 0 1.384239 -0.922192 1.240541 11 1 0 2.038209 -1.252653 -0.367462 12 6 0 1.198231 0.749309 -0.156217 13 1 0 1.392137 0.910446 -1.240506 14 1 0 2.048766 1.235268 0.367565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1036711 5.0276536 2.6548880 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0020495295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708620 -0.000712 0.000712 -0.705590 Ang= -89.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.460565977275E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0023 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 0.014748705 -0.013845314 -0.020409667 2 6 0.014724235 0.013829451 0.020418036 3 6 -0.012755733 -0.009779510 -0.034916007 4 6 -0.012786527 0.009792298 0.034902303 5 1 0.001179338 -0.001221387 -0.001191625 6 1 0.001176887 0.001220962 0.001191268 7 1 -0.004092710 0.000393046 0.009857249 8 1 -0.004092403 -0.000391262 -0.009853536 9 6 -0.002370056 -0.000181199 -0.012326712 10 1 0.000505741 -0.000682945 -0.000301705 11 1 0.002813034 -0.000921612 -0.000018623 12 6 -0.002369915 0.000182986 0.012332236 13 1 0.000506981 0.000683973 0.000300549 14 1 0.002812423 0.000920513 0.000016236 ------------------------------------------------------------------- Cartesian Forces: Max 0.034916007 RMS 0.011102226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015276742 RMS 0.004050585 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.21D-02 DEPred=-4.02D-02 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-01 DXNew= 8.4853D-01 2.3559D+00 Trust test= 7.97D-01 RLast= 7.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.00698 0.00837 0.00907 0.01000 Eigenvalues --- 0.01076 0.01508 0.03391 0.03852 0.05429 Eigenvalues --- 0.05842 0.09162 0.09541 0.09647 0.11791 Eigenvalues --- 0.13911 0.14290 0.15804 0.15896 0.18547 Eigenvalues --- 0.19551 0.22070 0.27781 0.29400 0.31831 Eigenvalues --- 0.32197 0.32502 0.32514 0.32514 0.32583 Eigenvalues --- 0.34765 0.34955 0.35012 0.35060 0.36416 Eigenvalues --- 0.52500 RFO step: Lambda=-1.65596860D-02 EMin= 5.22462528D-03 Quartic linear search produced a step of 0.26085. Iteration 1 RMS(Cart)= 0.04467628 RMS(Int)= 0.01218400 Iteration 2 RMS(Cart)= 0.01011038 RMS(Int)= 0.00485671 Iteration 3 RMS(Cart)= 0.00016924 RMS(Int)= 0.00485506 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00485506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77914 -0.00401 0.01128 -0.03208 -0.02319 2.75595 R2 2.52247 0.01528 -0.03927 0.08390 0.04337 2.56585 R3 2.05618 0.00053 0.00263 -0.00430 -0.00167 2.05451 R4 2.52252 0.01525 -0.03924 0.08375 0.04324 2.56576 R5 2.05618 0.00053 0.00263 -0.00431 -0.00168 2.05450 R6 2.05605 0.00059 0.00199 -0.00300 -0.00100 2.05505 R7 2.85754 -0.00427 0.00860 -0.03022 -0.02025 2.83729 R8 2.05604 0.00059 0.00199 -0.00299 -0.00100 2.05504 R9 2.85755 -0.00427 0.00860 -0.03023 -0.02026 2.83728 R10 2.10368 -0.00058 0.00091 -0.00318 -0.00227 2.10141 R11 2.09913 -0.00247 -0.00020 -0.00757 -0.00777 2.09136 R12 2.91166 -0.00228 0.00375 -0.02094 -0.01535 2.89631 R13 2.10367 -0.00058 0.00091 -0.00318 -0.00227 2.10140 R14 2.09914 -0.00247 -0.00020 -0.00757 -0.00777 2.09137 A1 2.10913 -0.00278 0.00979 0.00215 0.00115 2.11028 A2 2.03977 -0.00008 -0.00162 -0.00059 -0.00389 2.03587 A3 2.12589 0.00339 0.00354 0.00927 0.01114 2.13702 A4 2.10915 -0.00278 0.00979 0.00215 0.00115 2.11030 A5 2.03976 -0.00008 -0.00162 -0.00058 -0.00389 2.03587 A6 2.12588 0.00338 0.00354 0.00926 0.01113 2.13701 A7 2.09079 0.00260 0.01130 0.03767 0.03606 2.12684 A8 2.07031 0.00398 0.02181 0.03197 0.03936 2.10966 A9 2.02538 -0.00322 0.00082 0.01730 0.00413 2.02951 A10 2.09082 0.00260 0.01129 0.03768 0.03606 2.12688 A11 2.07030 0.00398 0.02183 0.03194 0.03934 2.10964 A12 2.02538 -0.00322 0.00082 0.01729 0.00413 2.02951 A13 1.86478 -0.00158 -0.00510 -0.00754 -0.00991 1.85487 A14 1.95196 0.00031 0.00862 -0.00897 -0.00248 1.94948 A15 1.97373 0.00120 -0.00501 0.01659 0.01067 1.98439 A16 1.83649 0.00082 -0.00137 0.01001 0.00851 1.84499 A17 1.91765 -0.00026 0.00120 -0.00620 -0.00641 1.91125 A18 1.91345 -0.00056 0.00175 -0.00450 -0.00091 1.91254 A19 1.97370 0.00120 -0.00501 0.01661 0.01068 1.98439 A20 1.86481 -0.00158 -0.00511 -0.00755 -0.00993 1.85489 A21 1.95194 0.00031 0.00863 -0.00897 -0.00248 1.94946 A22 1.91769 -0.00026 0.00120 -0.00621 -0.00642 1.91127 A23 1.91343 -0.00056 0.00175 -0.00450 -0.00091 1.91252 A24 1.83649 0.00082 -0.00137 0.01000 0.00850 1.84499 D1 -0.35422 0.00984 0.08872 0.22063 0.30461 -0.04961 D2 2.92379 0.00529 0.03539 0.13236 0.16541 3.08920 D3 2.92382 0.00529 0.03538 0.13236 0.16540 3.08922 D4 -0.08136 0.00074 -0.01794 0.04410 0.02620 -0.05516 D5 3.10307 0.00044 -0.00662 0.04076 0.03737 3.14045 D6 0.43746 -0.00644 -0.06507 -0.16420 -0.23323 0.20422 D7 -0.18178 0.00491 0.04843 0.13262 0.18356 0.00178 D8 -2.84740 -0.00197 -0.01002 -0.07233 -0.08704 -2.93444 D9 3.10293 0.00044 -0.00662 0.04079 0.03740 3.14033 D10 0.43739 -0.00644 -0.06505 -0.16419 -0.23321 0.20418 D11 -0.18189 0.00491 0.04842 0.13265 0.18358 0.00169 D12 -2.84743 -0.00197 -0.01001 -0.07233 -0.08703 -2.93446 D13 -0.59971 0.00395 0.03042 0.08546 0.11834 -0.48137 D14 1.51233 0.00329 0.02514 0.08271 0.11004 1.62237 D15 -2.77003 0.00352 0.02512 0.08566 0.11319 -2.65684 D16 3.00044 -0.00415 -0.02983 -0.11726 -0.14575 2.85469 D17 -1.17070 -0.00481 -0.03511 -0.12001 -0.15405 -1.32476 D18 0.83013 -0.00458 -0.03513 -0.11707 -0.15091 0.67922 D19 1.51220 0.00329 0.02516 0.08274 0.11009 1.62229 D20 -2.77017 0.00352 0.02514 0.08570 0.11324 -2.65693 D21 -0.59978 0.00395 0.03044 0.08548 0.11837 -0.48141 D22 -1.17092 -0.00481 -0.03510 -0.11996 -0.15399 -1.32491 D23 0.82990 -0.00458 -0.03512 -0.11701 -0.15084 0.67906 D24 3.00029 -0.00415 -0.02982 -0.11723 -0.14571 2.85458 D25 0.65082 -0.00276 -0.02413 -0.04087 -0.06036 0.59045 D26 -1.43100 -0.00137 -0.01508 -0.03786 -0.05026 -1.48126 D27 2.84199 -0.00189 -0.01510 -0.04384 -0.05635 2.78564 D28 -1.43094 -0.00137 -0.01508 -0.03787 -0.05028 -1.48122 D29 2.77043 0.00002 -0.00604 -0.03485 -0.04017 2.73026 D30 0.76023 -0.00050 -0.00605 -0.04084 -0.04627 0.71397 D31 2.84206 -0.00189 -0.01510 -0.04386 -0.05638 2.78568 D32 0.76025 -0.00050 -0.00605 -0.04085 -0.04628 0.71397 D33 -1.24995 -0.00103 -0.00607 -0.04683 -0.05237 -1.30231 Item Value Threshold Converged? Maximum Force 0.015277 0.000450 NO RMS Force 0.004051 0.000300 NO Maximum Displacement 0.167560 0.001800 NO RMS Displacement 0.050016 0.001200 NO Predicted change in Energy=-1.490848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249211 0.713940 -0.148490 2 6 0 1.249229 -0.713889 0.148479 3 6 0 0.084701 -1.390894 0.318789 4 6 0 0.084616 1.390917 -0.318807 5 1 0 2.220558 1.196792 -0.221551 6 1 0 2.220589 -1.196715 0.221527 7 1 0 0.066700 -2.455593 0.539499 8 1 0 0.066535 2.455593 -0.539620 9 6 0 -1.230709 0.764984 0.045071 10 1 0 -1.444736 1.075330 1.091236 11 1 0 -2.060094 1.172366 -0.563985 12 6 0 -1.230674 -0.765028 -0.045030 13 1 0 -1.444772 -1.075411 -1.091164 14 1 0 -2.059995 -1.172428 0.564109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458385 0.000000 3 C 2.450461 1.357744 0.000000 4 C 1.357787 2.450487 2.853945 0.000000 5 H 1.087198 2.175109 3.398525 2.146949 0.000000 6 H 2.175107 1.087197 2.146901 3.398556 2.434171 7 H 3.452188 2.141216 1.087484 3.941149 4.307925 8 H 2.141275 3.452225 3.941149 1.087483 2.515067 9 C 2.487986 2.889265 2.540282 1.501426 3.488379 10 H 2.987452 3.368611 3.003017 2.103981 3.895194 11 H 3.366643 3.875200 3.456839 2.169714 4.294396 12 C 2.889270 2.487968 1.501427 2.540284 3.973777 13 H 3.368672 2.987483 2.103992 3.003055 4.399292 14 H 3.875180 3.366596 2.169707 3.456825 4.955158 6 7 8 9 10 6 H 0.000000 7 H 2.514979 0.000000 8 H 4.307974 5.028344 0.000000 9 C 3.973771 3.507114 2.209720 0.000000 10 H 4.399225 3.880241 2.617013 1.112017 0.000000 11 H 4.955180 4.347760 2.483911 1.106701 1.768569 12 C 3.488355 2.209721 3.507103 1.532663 2.173440 13 H 3.895220 2.616966 3.880236 2.173455 3.064075 14 H 4.294339 2.483938 4.347744 2.170410 2.389314 11 12 13 14 11 H 0.000000 12 C 2.170425 0.000000 13 H 2.389359 1.112012 0.000000 14 H 2.602048 1.106705 1.768570 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 -1.276317 -0.728566 -0.034606 2 6 0 -1.276531 0.728175 0.034620 3 6 0 -0.112095 1.423675 0.096570 4 6 0 -0.111630 -1.423726 -0.096589 5 1 0 -2.247599 -1.217030 -0.030981 6 1 0 -2.247956 1.216351 0.031004 7 1 0 -0.094239 2.509820 0.147467 8 1 0 -0.093403 -2.509859 -0.147591 9 6 0 1.203607 -0.748269 0.164545 10 1 0 1.417662 -0.890571 1.246447 11 1 0 2.033054 -1.246069 -0.373044 12 6 0 1.203368 0.748647 -0.164539 13 1 0 1.417437 0.891048 -1.246420 14 1 0 2.032627 1.246701 0.373114 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0743249 5.0016348 2.6332459 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8083237355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001200 -0.000003 -0.002203 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.344713672051E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0018 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 -0.014281558 0.008892154 -0.006861999 2 6 -0.014240378 -0.008864058 0.006856746 3 6 0.016015371 0.005955856 -0.013419933 4 6 0.016056902 -0.005982050 0.013420218 5 1 -0.000854872 0.000304620 -0.003357055 6 1 -0.000850530 -0.000304102 0.003356363 7 1 -0.000653869 0.001783773 0.002649069 8 1 -0.000649779 -0.001786266 -0.002645225 9 6 0.000196559 0.003033501 -0.002853374 10 1 -0.001309877 0.000142098 0.001335198 11 1 0.000844180 0.000444152 -0.000838818 12 6 0.000192643 -0.003033198 0.002857782 13 1 -0.001309223 -0.000141476 -0.001336254 14 1 0.000844429 -0.000445007 0.000837279 ------------------------------------------------------------------- Cartesian Forces: Max 0.016056902 RMS 0.006352217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017168587 RMS 0.003173756 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.16D-02 DEPred=-1.49D-02 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 1.4270D+00 2.3073D+00 Trust test= 7.77D-01 RLast= 7.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00654 0.00722 0.00737 0.00859 Eigenvalues --- 0.00894 0.02032 0.03358 0.03849 0.05433 Eigenvalues --- 0.05800 0.09356 0.09617 0.09810 0.12155 Eigenvalues --- 0.14891 0.15646 0.15993 0.16000 0.19773 Eigenvalues --- 0.20555 0.22009 0.27939 0.29278 0.31810 Eigenvalues --- 0.32181 0.32421 0.32514 0.32514 0.32557 Eigenvalues --- 0.34870 0.34955 0.35037 0.35060 0.38033 Eigenvalues --- 0.61453 RFO step: Lambda=-5.72667776D-03 EMin= 5.04820515D-03 Quartic linear search produced a step of 0.32258. Iteration 1 RMS(Cart)= 0.05034227 RMS(Int)= 0.00461209 Iteration 2 RMS(Cart)= 0.00361204 RMS(Int)= 0.00266737 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00266733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00266733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75595 0.00317 -0.00748 0.01835 0.00948 2.76542 R2 2.56585 -0.01717 0.01399 -0.05467 -0.04131 2.52454 R3 2.05451 -0.00040 -0.00054 0.00156 0.00102 2.05553 R4 2.56576 -0.01712 0.01395 -0.05445 -0.04114 2.52463 R5 2.05450 -0.00040 -0.00054 0.00158 0.00103 2.05554 R6 2.05505 -0.00120 -0.00032 -0.00163 -0.00195 2.05309 R7 2.83729 -0.00114 -0.00653 0.00147 -0.00423 2.83306 R8 2.05504 -0.00120 -0.00032 -0.00164 -0.00196 2.05309 R9 2.83728 -0.00113 -0.00654 0.00148 -0.00423 2.83306 R10 2.10141 0.00155 -0.00073 0.00596 0.00523 2.10664 R11 2.09136 -0.00001 -0.00251 -0.00103 -0.00353 2.08783 R12 2.89631 0.00254 -0.00495 0.01596 0.01182 2.90813 R13 2.10140 0.00155 -0.00073 0.00596 0.00523 2.10663 R14 2.09137 -0.00001 -0.00251 -0.00103 -0.00354 2.08783 A1 2.11028 0.00113 0.00037 0.00063 -0.00265 2.10764 A2 2.03587 0.00077 -0.00126 0.00472 0.00356 2.03943 A3 2.13702 -0.00190 0.00359 -0.00515 -0.00147 2.13556 A4 2.11030 0.00112 0.00037 0.00061 -0.00266 2.10764 A5 2.03587 0.00077 -0.00125 0.00471 0.00355 2.03943 A6 2.13701 -0.00189 0.00359 -0.00512 -0.00144 2.13557 A7 2.12684 -0.00010 0.01163 0.01144 0.01512 2.14196 A8 2.10966 0.00116 0.01270 0.01555 0.02026 2.12993 A9 2.02951 -0.00066 0.00133 -0.01171 -0.01846 2.01105 A10 2.12688 -0.00011 0.01163 0.01138 0.01506 2.14194 A11 2.10964 0.00117 0.01269 0.01559 0.02030 2.12994 A12 2.02951 -0.00066 0.00133 -0.01172 -0.01845 2.01105 A13 1.85487 0.00062 -0.00320 0.01095 0.00926 1.86413 A14 1.94948 0.00061 -0.00080 -0.00938 -0.01176 1.93771 A15 1.98439 -0.00218 0.00344 -0.00750 -0.00393 1.98046 A16 1.84499 -0.00025 0.00274 0.00051 0.00326 1.84826 A17 1.91125 0.00059 -0.00207 0.00452 0.00136 1.91261 A18 1.91254 0.00074 -0.00029 0.00202 0.00269 1.91523 A19 1.98439 -0.00218 0.00345 -0.00752 -0.00394 1.98044 A20 1.85489 0.00062 -0.00320 0.01095 0.00925 1.86414 A21 1.94946 0.00061 -0.00080 -0.00936 -0.01175 1.93771 A22 1.91127 0.00059 -0.00207 0.00451 0.00135 1.91262 A23 1.91252 0.00074 -0.00029 0.00205 0.00271 1.91523 A24 1.84499 -0.00025 0.00274 0.00051 0.00326 1.84826 D1 -0.04961 0.00346 0.09826 0.05946 0.15597 0.10636 D2 3.08920 0.00287 0.05336 0.14095 0.19365 -3.00033 D3 3.08922 0.00287 0.05335 0.14102 0.19372 -3.00025 D4 -0.05516 0.00227 0.00845 0.22251 0.23140 0.17624 D5 3.14045 0.00017 0.01206 0.04189 0.05650 -3.08624 D6 0.20422 -0.00212 -0.07524 -0.04698 -0.12370 0.08052 D7 0.00178 0.00080 0.05921 -0.04451 0.01662 0.01841 D8 -2.93444 -0.00149 -0.02808 -0.13337 -0.16358 -3.09802 D9 3.14033 0.00017 0.01206 0.04198 0.05661 -3.08625 D10 0.20418 -0.00212 -0.07523 -0.04703 -0.12375 0.08043 D11 0.00169 0.00080 0.05922 -0.04435 0.01679 0.01848 D12 -2.93446 -0.00149 -0.02807 -0.13336 -0.16356 -3.09802 D13 -0.48137 0.00066 0.03817 0.02987 0.06907 -0.41230 D14 1.62237 0.00052 0.03550 0.03845 0.07469 1.69706 D15 -2.65684 0.00088 0.03651 0.04061 0.07786 -2.57898 D16 2.85469 -0.00156 -0.04702 -0.05679 -0.10207 2.75262 D17 -1.32476 -0.00170 -0.04969 -0.04821 -0.09645 -1.42120 D18 0.67922 -0.00133 -0.04868 -0.04606 -0.09328 0.58594 D19 1.62229 0.00052 0.03551 0.03842 0.07468 1.69696 D20 -2.65693 0.00088 0.03653 0.04057 0.07784 -2.57909 D21 -0.48141 0.00066 0.03818 0.02981 0.06902 -0.41239 D22 -1.32491 -0.00170 -0.04967 -0.04810 -0.09632 -1.42123 D23 0.67906 -0.00133 -0.04866 -0.04595 -0.09316 0.58591 D24 2.85458 -0.00156 -0.04700 -0.05671 -0.10197 2.75261 D25 0.59045 -0.00084 -0.01947 -0.02621 -0.04289 0.54756 D26 -1.48126 -0.00063 -0.01621 -0.03838 -0.05301 -1.53427 D27 2.78564 -0.00109 -0.01818 -0.04269 -0.05923 2.72641 D28 -1.48122 -0.00064 -0.01622 -0.03841 -0.05304 -1.53426 D29 2.73026 -0.00043 -0.01296 -0.05057 -0.06316 2.66709 D30 0.71397 -0.00088 -0.01492 -0.05488 -0.06939 0.64458 D31 2.78568 -0.00109 -0.01819 -0.04271 -0.05926 2.72642 D32 0.71397 -0.00088 -0.01493 -0.05487 -0.06938 0.64459 D33 -1.30231 -0.00133 -0.01689 -0.05918 -0.07561 -1.37792 Item Value Threshold Converged? Maximum Force 0.017169 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.248727 0.001800 NO RMS Displacement 0.052074 0.001200 NO Predicted change in Energy=-3.692970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244671 0.713710 -0.161444 2 6 0 1.244716 -0.713626 0.161434 3 6 0 0.098320 -1.393540 0.252648 4 6 0 0.098271 1.393521 -0.252681 5 1 0 2.211353 1.174084 -0.353172 6 1 0 2.211439 -1.173945 0.353107 7 1 0 0.057720 -2.440727 0.539225 8 1 0 0.057624 2.440700 -0.539267 9 6 0 -1.225635 0.766565 0.066324 10 1 0 -1.472453 1.050876 1.115605 11 1 0 -2.028399 1.195199 -0.560169 12 6 0 -1.225625 -0.766627 -0.066281 13 1 0 -1.472506 -1.050953 -1.115540 14 1 0 -2.028339 -1.195275 0.560272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463399 0.000000 3 C 2.434357 1.335974 0.000000 4 C 1.335927 2.434316 2.832502 0.000000 5 H 1.087740 2.182351 3.380032 2.126821 0.000000 6 H 2.182349 1.087744 2.126873 3.379992 2.451952 7 H 3.442421 2.129452 1.086451 3.915383 4.301321 8 H 2.129395 3.442374 3.915377 1.086447 2.505493 9 C 2.481347 2.881431 2.540399 1.499189 3.486393 10 H 3.021142 3.377413 3.031038 2.111111 3.967734 11 H 3.332237 3.857150 3.447488 2.157918 4.244855 12 C 2.881461 2.481381 1.499189 2.540411 3.957460 13 H 3.377482 3.021216 2.111113 3.031059 4.370676 14 H 3.857161 3.332258 2.157920 3.447497 4.941986 6 7 8 9 10 6 H 0.000000 7 H 2.505571 0.000000 8 H 4.301268 4.999147 0.000000 9 C 3.957436 3.486740 2.194589 0.000000 10 H 4.370618 3.855507 2.647895 1.114784 0.000000 11 H 4.941978 4.333649 2.429651 1.104831 1.771475 12 C 3.486432 2.194590 3.486745 1.538916 2.181994 13 H 3.967808 2.647888 3.855519 2.181999 3.065240 14 H 4.244890 2.429657 4.333652 2.176496 2.379622 11 12 13 14 11 H 0.000000 12 C 2.176495 0.000000 13 H 2.379633 1.114780 0.000000 14 H 2.640030 1.104834 1.771476 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 -1.268950 -0.728853 -0.058903 2 6 0 -1.268403 0.729795 0.058925 3 6 0 -0.121729 1.415311 0.053082 4 6 0 -0.122828 -1.415199 -0.053118 5 1 0 -2.235829 -1.211318 -0.183607 6 1 0 -2.234929 1.212982 0.183598 7 1 0 -0.080691 2.492480 0.188722 8 1 0 -0.082619 -2.492394 -0.188769 9 6 0 1.201350 -0.749974 0.174028 10 1 0 1.448123 -0.883176 1.252964 11 1 0 2.003901 -1.263206 -0.385576 12 6 0 1.201945 0.749067 -0.174018 13 1 0 1.448870 0.882085 -1.252938 14 1 0 2.004870 1.261670 0.385630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013849 5.0299850 2.6518282 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0504130005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 0.000000 0.000270 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.315016703591E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0016 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 0.007365421 -0.003231689 -0.004478247 2 6 0.007318397 0.003195057 0.004478044 3 6 -0.005873221 -0.004827736 0.002171891 4 6 -0.005924283 0.004859262 -0.002169227 5 1 0.000281423 0.000098265 0.000206902 6 1 0.000275368 -0.000098634 -0.000205333 7 1 0.000685585 -0.001112635 -0.001065357 8 1 0.000681688 0.001117567 0.001062397 9 6 -0.001035599 -0.000413069 0.003346910 10 1 -0.001104097 -0.000691683 -0.000428031 11 1 -0.000268517 0.000200650 -0.000825830 12 6 -0.001030368 0.000413407 -0.003346195 13 1 -0.001104316 0.000691693 0.000427042 14 1 -0.000267480 -0.000200455 0.000825034 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365421 RMS 0.002805900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008601211 RMS 0.001672792 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.97D-03 DEPred=-3.69D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 2.4000D+00 1.8338D+00 Trust test= 8.04D-01 RLast= 6.11D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00639 0.00642 0.00681 0.00845 Eigenvalues --- 0.01291 0.01628 0.03394 0.03923 0.05424 Eigenvalues --- 0.05810 0.09397 0.09587 0.09744 0.12168 Eigenvalues --- 0.15438 0.15992 0.15995 0.16044 0.20290 Eigenvalues --- 0.20990 0.22001 0.27885 0.29203 0.31787 Eigenvalues --- 0.32249 0.32514 0.32514 0.32539 0.32637 Eigenvalues --- 0.34876 0.34955 0.35057 0.35060 0.37723 Eigenvalues --- 0.69492 RFO step: Lambda=-1.26457335D-03 EMin= 5.32029870D-03 Quartic linear search produced a step of -0.08864. Iteration 1 RMS(Cart)= 0.03329772 RMS(Int)= 0.00120299 Iteration 2 RMS(Cart)= 0.00154303 RMS(Int)= 0.00052477 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00052477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76542 0.00174 -0.00084 0.00363 0.00254 2.76797 R2 2.52454 0.00860 0.00366 0.00477 0.00829 2.53282 R3 2.05553 0.00026 -0.00009 -0.00061 -0.00070 2.05483 R4 2.52463 0.00854 0.00365 0.00464 0.00814 2.53277 R5 2.05554 0.00025 -0.00009 -0.00062 -0.00071 2.05483 R6 2.05309 0.00077 0.00017 -0.00011 0.00006 2.05316 R7 2.83306 0.00328 0.00037 0.00513 0.00561 2.83867 R8 2.05309 0.00077 0.00017 -0.00010 0.00007 2.05316 R9 2.83306 0.00328 0.00037 0.00513 0.00561 2.83866 R10 2.10664 -0.00033 -0.00046 0.00084 0.00037 2.10701 R11 2.08783 0.00074 0.00031 0.00155 0.00186 2.08969 R12 2.90813 0.00101 -0.00105 0.00421 0.00345 2.91157 R13 2.10663 -0.00033 -0.00046 0.00084 0.00038 2.10701 R14 2.08783 0.00074 0.00031 0.00154 0.00186 2.08969 A1 2.10764 -0.00070 0.00023 -0.00361 -0.00593 2.10170 A2 2.03943 0.00029 -0.00032 0.00629 0.00562 2.04506 A3 2.13556 0.00044 0.00013 -0.00008 -0.00029 2.13527 A4 2.10764 -0.00069 0.00024 -0.00361 -0.00593 2.10170 A5 2.03943 0.00030 -0.00032 0.00630 0.00564 2.04506 A6 2.13557 0.00044 0.00013 -0.00010 -0.00030 2.13527 A7 2.14196 -0.00055 -0.00134 -0.00157 -0.00204 2.13992 A8 2.12993 -0.00013 -0.00180 -0.00112 -0.00374 2.12619 A9 2.01105 0.00067 0.00164 0.00252 0.00503 2.01608 A10 2.14194 -0.00054 -0.00134 -0.00155 -0.00202 2.13993 A11 2.12994 -0.00014 -0.00180 -0.00114 -0.00376 2.12618 A12 2.01105 0.00068 0.00164 0.00251 0.00503 2.01608 A13 1.86413 0.00098 -0.00082 0.01955 0.01883 1.88296 A14 1.93771 -0.00067 0.00104 -0.01074 -0.00946 1.92825 A15 1.98046 0.00061 0.00035 -0.00525 -0.00553 1.97493 A16 1.84826 0.00005 -0.00029 0.00083 0.00049 1.84875 A17 1.91261 -0.00076 -0.00012 -0.00161 -0.00158 1.91103 A18 1.91523 -0.00023 -0.00024 -0.00172 -0.00187 1.91336 A19 1.98044 0.00062 0.00035 -0.00523 -0.00551 1.97493 A20 1.86414 0.00097 -0.00082 0.01955 0.01883 1.88297 A21 1.93771 -0.00067 0.00104 -0.01075 -0.00947 1.92824 A22 1.91262 -0.00076 -0.00012 -0.00161 -0.00158 1.91104 A23 1.91523 -0.00024 -0.00024 -0.00173 -0.00187 1.91335 A24 1.84826 0.00005 -0.00029 0.00082 0.00049 1.84875 D1 0.10636 0.00160 -0.01382 0.16880 0.15497 0.26133 D2 -3.00033 0.00036 -0.01717 0.08695 0.06970 -2.93063 D3 -3.00025 0.00036 -0.01717 0.08683 0.06957 -2.93068 D4 0.17624 -0.00089 -0.02051 0.00497 -0.01570 0.16054 D5 -3.08624 -0.00155 -0.00501 -0.12322 -0.12821 3.06874 D6 0.08052 -0.00116 0.01096 -0.11433 -0.10322 -0.02270 D7 0.01841 -0.00024 -0.00147 -0.03651 -0.03817 -0.01976 D8 -3.09802 0.00015 0.01450 -0.02762 -0.01318 -3.11120 D9 -3.08625 -0.00155 -0.00502 -0.12320 -0.12819 3.06875 D10 0.08043 -0.00116 0.01097 -0.11417 -0.10306 -0.02263 D11 0.01848 -0.00024 -0.00149 -0.03661 -0.03829 -0.01980 D12 -3.09802 0.00015 0.01450 -0.02759 -0.01316 -3.11118 D13 -0.41230 -0.00033 -0.00612 0.01339 0.00735 -0.40495 D14 1.69706 -0.00022 -0.00662 0.02159 0.01494 1.71201 D15 -2.57898 0.00004 -0.00690 0.02810 0.02122 -2.55776 D16 2.75262 0.00006 0.00905 0.02183 0.03089 2.78351 D17 -1.42120 0.00016 0.00855 0.03003 0.03848 -1.38272 D18 0.58594 0.00043 0.00827 0.03654 0.04476 0.63070 D19 1.69696 -0.00022 -0.00662 0.02174 0.01509 1.71206 D20 -2.57909 0.00005 -0.00690 0.02826 0.02138 -2.55771 D21 -0.41239 -0.00032 -0.00612 0.01355 0.00751 -0.40488 D22 -1.42123 0.00016 0.00854 0.03006 0.03850 -1.38273 D23 0.58591 0.00043 0.00826 0.03658 0.04479 0.63069 D24 2.75261 0.00006 0.00904 0.02187 0.03092 2.78352 D25 0.54756 0.00115 0.00380 0.03860 0.04215 0.58972 D26 -1.53427 0.00004 0.00470 0.01831 0.02294 -1.51133 D27 2.72641 0.00054 0.00525 0.01922 0.02431 2.75072 D28 -1.53426 0.00004 0.00470 0.01832 0.02295 -1.51132 D29 2.66709 -0.00108 0.00560 -0.00198 0.00373 2.67082 D30 0.64458 -0.00057 0.00615 -0.00106 0.00510 0.64968 D31 2.72642 0.00054 0.00525 0.01922 0.02431 2.75073 D32 0.64459 -0.00057 0.00615 -0.00107 0.00509 0.64968 D33 -1.37792 -0.00007 0.00670 -0.00015 0.00647 -1.37146 Item Value Threshold Converged? Maximum Force 0.008601 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.144121 0.001800 NO RMS Displacement 0.033495 0.001200 NO Predicted change in Energy=-7.248695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242936 0.701147 -0.211665 2 6 0 1.242969 -0.701109 0.211599 3 6 0 0.097043 -1.394297 0.263572 4 6 0 0.096962 1.394320 -0.263549 5 1 0 2.207166 1.154148 -0.429437 6 1 0 2.207221 -1.154079 0.429338 7 1 0 0.063371 -2.452361 0.508140 8 1 0 0.063237 2.452386 -0.508110 9 6 0 -1.224561 0.766503 0.076889 10 1 0 -1.469680 1.034733 1.131001 11 1 0 -2.030708 1.201885 -0.542301 12 6 0 -1.224519 -0.766547 -0.076844 13 1 0 -1.469654 -1.034800 -1.130945 14 1 0 -2.030625 -1.201966 0.542373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464745 0.000000 3 C 2.435120 1.340283 0.000000 4 C 1.340312 2.435144 2.838000 0.000000 5 H 1.087370 2.186912 3.380452 2.130296 0.000000 6 H 2.186915 1.087370 2.130266 3.380477 2.462805 7 H 3.442980 2.132199 1.086484 3.923467 4.299049 8 H 2.132231 3.443006 3.923469 1.086486 2.507598 9 C 2.485171 2.874150 2.539792 1.502157 3.490470 10 H 3.045048 3.349166 3.017820 2.128013 3.996051 11 H 3.328183 3.860922 3.452089 2.154463 4.239645 12 C 2.874132 2.485152 1.502158 2.539787 3.948399 13 H 3.349139 3.045012 2.128017 3.017828 4.336198 14 H 3.860909 3.328166 2.154459 3.452078 4.945156 6 7 8 9 10 6 H 0.000000 7 H 2.507556 0.000000 8 H 4.299078 5.008924 0.000000 9 C 3.948415 3.493685 2.200647 0.000000 10 H 4.336223 3.859796 2.654480 1.114981 0.000000 11 H 4.945168 4.340750 2.439165 1.105815 1.772747 12 C 3.490449 2.200645 3.493685 1.540739 2.182568 13 H 3.996013 2.654477 3.859812 2.182573 3.065838 14 H 4.239624 2.439156 4.340745 2.177450 2.379908 11 12 13 14 11 H 0.000000 12 C 2.177456 0.000000 13 H 2.379925 1.114980 0.000000 14 H 2.637237 1.105816 1.772745 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 -1.267221 -0.725367 -0.102988 2 6 0 -1.267534 0.724825 0.102974 3 6 0 -0.121744 1.418110 0.049318 4 6 0 -0.121110 -1.418176 -0.049290 5 1 0 -2.231360 -1.206318 -0.249605 6 1 0 -2.231877 1.205363 0.249600 7 1 0 -0.088283 2.501019 0.130784 8 1 0 -0.087175 -2.501072 -0.130750 9 6 0 1.200286 -0.745774 0.192089 10 1 0 1.445447 -0.851180 1.274664 11 1 0 2.006525 -1.269771 -0.354017 12 6 0 1.199944 0.746296 -0.192102 13 1 0 1.445038 0.851822 -1.274678 14 1 0 2.005959 1.270649 0.353995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0852159 5.0201404 2.6559746 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9710484319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001463 -0.000003 -0.000300 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.313900688947E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0016 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 0.002653695 0.001123056 0.006094508 2 6 0.002682307 -0.001100603 -0.006093489 3 6 -0.002703104 -0.001488528 -0.000137618 4 6 -0.002671912 0.001468005 0.000133203 5 1 0.000005417 -0.000600766 -0.000914228 6 1 0.000008363 0.000601406 0.000913639 7 1 0.000048353 0.000107819 0.001613454 8 1 0.000050131 -0.000110300 -0.001611625 9 6 0.000127348 -0.000215569 0.001972340 10 1 0.000128577 -0.000343900 -0.001248447 11 1 -0.000290709 0.000064615 -0.000352526 12 6 0.000123755 0.000215440 -0.001969564 13 1 0.000129065 0.000344317 0.001248114 14 1 -0.000291286 -0.000064993 0.000352238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094508 RMS 0.001753670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002838714 RMS 0.000741524 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 Update second derivatives using D2CorX and points 5 6 DE= -1.12D-04 DEPred=-7.25D-04 R= 1.54D-01 Trust test= 1.54D-01 RLast= 3.27D-01 DXMaxT set to 1.83D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.00638 0.00669 0.00847 0.00907 Eigenvalues --- 0.01543 0.02538 0.03433 0.03860 0.05433 Eigenvalues --- 0.05768 0.09378 0.09527 0.09675 0.12122 Eigenvalues --- 0.14923 0.15977 0.15987 0.16018 0.20456 Eigenvalues --- 0.20971 0.21997 0.27807 0.29113 0.31769 Eigenvalues --- 0.31804 0.32336 0.32514 0.32514 0.32735 Eigenvalues --- 0.34860 0.34955 0.35015 0.35060 0.37631 Eigenvalues --- 0.59524 RFO step: Lambda=-2.55354569D-04 EMin= 5.54223355D-03 Quartic linear search produced a step of -0.45399. Iteration 1 RMS(Cart)= 0.01650910 RMS(Int)= 0.00032823 Iteration 2 RMS(Cart)= 0.00039424 RMS(Int)= 0.00012479 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76797 0.00033 -0.00115 0.00159 0.00056 2.76852 R2 2.53282 0.00280 -0.00376 0.01179 0.00809 2.54091 R3 2.05483 -0.00006 0.00032 -0.00065 -0.00033 2.05450 R4 2.53277 0.00284 -0.00370 0.01174 0.00811 2.54088 R5 2.05483 -0.00006 0.00032 -0.00065 -0.00033 2.05450 R6 2.05316 0.00026 -0.00003 0.00075 0.00072 2.05388 R7 2.83867 0.00019 -0.00255 0.00565 0.00304 2.84171 R8 2.05316 0.00025 -0.00003 0.00075 0.00072 2.05388 R9 2.83866 0.00019 -0.00255 0.00565 0.00305 2.84171 R10 2.10701 -0.00129 -0.00017 -0.00255 -0.00272 2.10429 R11 2.08969 0.00043 -0.00084 0.00273 0.00189 2.09158 R12 2.91157 0.00002 -0.00156 0.00134 -0.00034 2.91123 R13 2.10701 -0.00129 -0.00017 -0.00255 -0.00272 2.10429 R14 2.08969 0.00044 -0.00084 0.00273 0.00189 2.09158 A1 2.10170 -0.00002 0.00269 0.00064 0.00380 2.10550 A2 2.04506 -0.00030 -0.00255 0.00099 -0.00182 2.04324 A3 2.13527 0.00040 0.00013 -0.00073 -0.00085 2.13442 A4 2.10170 -0.00002 0.00269 0.00064 0.00380 2.10551 A5 2.04506 -0.00030 -0.00256 0.00100 -0.00183 2.04324 A6 2.13527 0.00040 0.00014 -0.00073 -0.00085 2.13441 A7 2.13992 -0.00008 0.00093 -0.00528 -0.00451 2.13541 A8 2.12619 -0.00030 0.00170 -0.00172 0.00029 2.12647 A9 2.01608 0.00040 -0.00228 0.00724 0.00480 2.02088 A10 2.13993 -0.00009 0.00092 -0.00526 -0.00451 2.13542 A11 2.12618 -0.00029 0.00171 -0.00172 0.00029 2.12647 A12 2.01608 0.00040 -0.00228 0.00724 0.00480 2.02088 A13 1.88296 -0.00028 -0.00855 0.01075 0.00216 1.88513 A14 1.92825 0.00005 0.00430 -0.00524 -0.00096 1.92729 A15 1.97493 0.00055 0.00251 0.00155 0.00417 1.97910 A16 1.84875 0.00009 -0.00022 -0.00114 -0.00137 1.84738 A17 1.91103 0.00004 0.00072 -0.00061 0.00008 1.91111 A18 1.91336 -0.00047 0.00085 -0.00519 -0.00435 1.90901 A19 1.97493 0.00055 0.00250 0.00155 0.00417 1.97910 A20 1.88297 -0.00028 -0.00855 0.01075 0.00216 1.88513 A21 1.92824 0.00005 0.00430 -0.00524 -0.00095 1.92729 A22 1.91104 0.00004 0.00072 -0.00062 0.00008 1.91111 A23 1.91335 -0.00047 0.00085 -0.00519 -0.00434 1.90901 A24 1.84875 0.00009 -0.00022 -0.00114 -0.00137 1.84738 D1 0.26133 -0.00197 -0.07035 -0.00881 -0.07918 0.18215 D2 -2.93063 -0.00026 -0.03164 0.01099 -0.02064 -2.95127 D3 -2.93068 -0.00026 -0.03158 0.01094 -0.02062 -2.95130 D4 0.16054 0.00145 0.00713 0.03074 0.03791 0.19846 D5 3.06874 0.00167 0.05820 0.01259 0.07072 3.13946 D6 -0.02270 0.00122 0.04686 0.00612 0.05298 0.03029 D7 -0.01976 -0.00011 0.01733 -0.00826 0.00906 -0.01070 D8 -3.11120 -0.00056 0.00598 -0.01474 -0.00867 -3.11988 D9 3.06875 0.00167 0.05820 0.01257 0.07069 3.13943 D10 -0.02263 0.00122 0.04679 0.00615 0.05294 0.03031 D11 -0.01980 -0.00011 0.01738 -0.00833 0.00904 -0.01076 D12 -3.11118 -0.00056 0.00597 -0.01475 -0.00871 -3.11989 D13 -0.40495 -0.00014 -0.00334 -0.00246 -0.00581 -0.41076 D14 1.71201 0.00007 -0.00678 0.00524 -0.00152 1.71049 D15 -2.55776 0.00004 -0.00963 0.00718 -0.00243 -2.56020 D16 2.78351 -0.00054 -0.01402 -0.00813 -0.02221 2.76130 D17 -1.38272 -0.00034 -0.01747 -0.00043 -0.01792 -1.40064 D18 0.63070 -0.00037 -0.02032 0.00150 -0.01884 0.61186 D19 1.71206 0.00007 -0.00685 0.00528 -0.00155 1.71051 D20 -2.55771 0.00004 -0.00971 0.00722 -0.00247 -2.56017 D21 -0.40488 -0.00014 -0.00341 -0.00243 -0.00585 -0.41073 D22 -1.38273 -0.00034 -0.01748 -0.00044 -0.01794 -1.40067 D23 0.63069 -0.00037 -0.02033 0.00149 -0.01886 0.61184 D24 2.78352 -0.00055 -0.01404 -0.00815 -0.02224 2.76128 D25 0.58972 -0.00023 -0.01914 0.00080 -0.01830 0.57142 D26 -1.51133 -0.00027 -0.01041 -0.01347 -0.02388 -1.53521 D27 2.75072 -0.00013 -0.01104 -0.00882 -0.01984 2.73088 D28 -1.51132 -0.00027 -0.01042 -0.01348 -0.02389 -1.53521 D29 2.67082 -0.00031 -0.00169 -0.02775 -0.02947 2.64135 D30 0.64968 -0.00017 -0.00232 -0.02310 -0.02543 0.62425 D31 2.75073 -0.00013 -0.01104 -0.00883 -0.01985 2.73088 D32 0.64968 -0.00017 -0.00231 -0.02310 -0.02543 0.62425 D33 -1.37146 -0.00003 -0.00294 -0.01845 -0.02139 -1.39284 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.052803 0.001800 NO RMS Displacement 0.016456 0.001200 NO Predicted change in Energy=-3.788480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249751 0.709000 -0.184242 2 6 0 1.249784 -0.708955 0.184187 3 6 0 0.097699 -1.398598 0.254691 4 6 0 0.097622 1.398614 -0.254683 5 1 0 2.213082 1.163739 -0.401495 6 1 0 2.213136 -1.163657 0.401417 7 1 0 0.065540 -2.451303 0.523122 8 1 0 0.065404 2.451312 -0.523136 9 6 0 -1.226561 0.766633 0.074647 10 1 0 -1.486366 1.038038 1.122892 11 1 0 -2.027566 1.197018 -0.556384 12 6 0 -1.226525 -0.766679 -0.074594 13 1 0 -1.486355 -1.038098 -1.122828 14 1 0 -2.027487 -1.197101 0.556467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465039 0.000000 3 C 2.441691 1.344573 0.000000 4 C 1.344593 2.441706 2.843212 0.000000 5 H 1.087195 2.185853 3.386886 2.133515 0.000000 6 H 2.185853 1.087194 2.133495 3.386901 2.462000 7 H 3.448222 2.133796 1.086866 3.927833 4.305274 8 H 2.133818 3.448239 3.927833 1.086867 2.507022 9 C 2.490475 2.884726 2.544466 1.503768 3.495074 10 H 3.050115 3.379300 3.033188 2.129964 4.003182 11 H 3.334285 3.862926 3.451350 2.155943 4.243606 12 C 2.884717 2.490463 1.503769 2.544462 3.957811 13 H 3.379286 3.050095 2.129964 3.033188 4.365117 14 H 3.862921 3.334273 2.155942 3.451346 4.947088 6 7 8 9 10 6 H 0.000000 7 H 2.506993 0.000000 8 H 4.305294 5.013013 0.000000 9 C 3.957817 3.496536 2.205598 0.000000 10 H 4.365124 3.865700 2.667348 1.113543 0.000000 11 H 4.947093 4.342427 2.440263 1.106816 1.771480 12 C 3.495061 2.205596 3.496532 1.540557 2.181397 13 H 4.003164 2.667335 3.865692 2.181398 3.058366 14 H 4.243588 2.440265 4.342425 2.174830 2.368437 11 12 13 14 11 H 0.000000 12 C 2.174831 0.000000 13 H 2.368441 1.113541 0.000000 14 H 2.640122 1.106816 1.771479 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 -1.272864 -0.728359 -0.079327 2 6 0 -1.273033 0.728064 0.079322 3 6 0 -0.121015 1.420746 0.048926 4 6 0 -0.120669 -1.420782 -0.048916 5 1 0 -2.236152 -1.209915 -0.228235 6 1 0 -2.236429 1.209396 0.228247 7 1 0 -0.088957 2.501273 0.161667 8 1 0 -0.088350 -2.501300 -0.161681 9 6 0 1.203454 -0.747556 0.185141 10 1 0 1.463290 -0.863862 1.261680 11 1 0 2.004498 -1.264925 -0.376729 12 6 0 1.203269 0.747839 -0.185144 13 1 0 1.463068 0.864212 -1.261683 14 1 0 2.004191 1.265403 0.376722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0758821 4.9977135 2.6415342 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8401891761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000527 0.000000 0.000050 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310734719003E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0016 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 -0.002640063 0.000790667 -0.000582480 2 6 -0.002621350 -0.000776283 0.000583835 3 6 0.001210523 0.002236462 -0.000526798 4 6 0.001230432 -0.002249648 0.000523795 5 1 -0.000054551 -0.000098816 0.000209000 6 1 -0.000052462 0.000098928 -0.000209919 7 1 -0.000127695 0.000234119 -0.000152072 8 1 -0.000126319 -0.000235527 0.000154005 9 6 0.001166445 0.000486345 0.000543923 10 1 0.000357271 -0.000072095 -0.000709543 11 1 0.000068022 0.000186187 -0.000149717 12 6 0.001164448 -0.000486298 -0.000542680 13 1 0.000357277 0.000072133 0.000709072 14 1 0.000068023 -0.000186175 0.000149581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640063 RMS 0.000910531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003107066 RMS 0.000641649 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 5 6 7 DE= -3.17D-04 DEPred=-3.79D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.0841D+00 5.3811D-01 Trust test= 8.36D-01 RLast= 1.79D-01 DXMaxT set to 1.83D+00 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00550 0.00639 0.00675 0.00843 0.00903 Eigenvalues --- 0.01530 0.02685 0.03414 0.03793 0.05431 Eigenvalues --- 0.05810 0.09460 0.09558 0.09763 0.12155 Eigenvalues --- 0.15521 0.15991 0.16000 0.16020 0.20393 Eigenvalues --- 0.20991 0.21999 0.27853 0.29166 0.31610 Eigenvalues --- 0.31781 0.32353 0.32514 0.32514 0.33533 Eigenvalues --- 0.34894 0.34955 0.35060 0.35106 0.37801 Eigenvalues --- 0.76054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.71212514D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86527 0.13473 Iteration 1 RMS(Cart)= 0.00216511 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00002151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76852 -0.00080 -0.00007 -0.00085 -0.00092 2.76760 R2 2.54091 -0.00311 -0.00109 -0.00292 -0.00401 2.53691 R3 2.05450 -0.00013 0.00004 0.00002 0.00006 2.05456 R4 2.54088 -0.00308 -0.00109 -0.00285 -0.00394 2.53693 R5 2.05450 -0.00013 0.00004 0.00002 0.00006 2.05456 R6 2.05388 -0.00026 -0.00010 -0.00011 -0.00021 2.05367 R7 2.84171 -0.00188 -0.00041 -0.00353 -0.00395 2.83777 R8 2.05388 -0.00026 -0.00010 -0.00012 -0.00021 2.05367 R9 2.84171 -0.00188 -0.00041 -0.00353 -0.00395 2.83776 R10 2.10429 -0.00077 0.00037 -0.00227 -0.00190 2.10239 R11 2.09158 0.00011 -0.00025 0.00033 0.00007 2.09165 R12 2.91123 -0.00036 0.00005 -0.00061 -0.00057 2.91066 R13 2.10429 -0.00077 0.00037 -0.00227 -0.00190 2.10239 R14 2.09158 0.00011 -0.00025 0.00033 0.00007 2.09165 A1 2.10550 0.00013 -0.00051 -0.00004 -0.00046 2.10505 A2 2.04324 -0.00017 0.00025 -0.00132 -0.00102 2.04221 A3 2.13442 0.00004 0.00012 0.00134 0.00151 2.13592 A4 2.10551 0.00013 -0.00051 -0.00004 -0.00046 2.10505 A5 2.04324 -0.00017 0.00025 -0.00132 -0.00103 2.04221 A6 2.13441 0.00004 0.00012 0.00135 0.00151 2.13593 A7 2.13541 0.00009 0.00061 0.00082 0.00142 2.13683 A8 2.12647 0.00011 -0.00004 0.00050 0.00050 2.12697 A9 2.02088 -0.00020 -0.00065 -0.00128 -0.00193 2.01895 A10 2.13542 0.00009 0.00061 0.00081 0.00141 2.13683 A11 2.12647 0.00011 -0.00004 0.00051 0.00050 2.12697 A12 2.02088 -0.00021 -0.00065 -0.00128 -0.00193 2.01895 A13 1.88513 -0.00004 -0.00029 -0.00087 -0.00117 1.88396 A14 1.92729 -0.00007 0.00013 -0.00125 -0.00113 1.92616 A15 1.97910 -0.00027 -0.00056 -0.00019 -0.00073 1.97837 A16 1.84738 0.00000 0.00018 0.00073 0.00091 1.84830 A17 1.91111 0.00017 -0.00001 0.00112 0.00111 1.91222 A18 1.90901 0.00023 0.00059 0.00054 0.00112 1.91013 A19 1.97910 -0.00027 -0.00056 -0.00020 -0.00074 1.97836 A20 1.88513 -0.00004 -0.00029 -0.00087 -0.00117 1.88396 A21 1.92729 -0.00007 0.00013 -0.00125 -0.00113 1.92617 A22 1.91111 0.00017 -0.00001 0.00112 0.00111 1.91222 A23 1.90901 0.00023 0.00059 0.00055 0.00112 1.91013 A24 1.84738 0.00000 0.00018 0.00073 0.00091 1.84830 D1 0.18215 0.00024 0.01067 -0.00614 0.00452 0.18668 D2 -2.95127 0.00006 0.00278 -0.00408 -0.00130 -2.95257 D3 -2.95130 0.00006 0.00278 -0.00402 -0.00124 -2.95254 D4 0.19846 -0.00012 -0.00511 -0.00195 -0.00705 0.19140 D5 3.13946 -0.00010 -0.00953 0.00632 -0.00321 3.13625 D6 0.03029 -0.00004 -0.00714 0.00465 -0.00250 0.02779 D7 -0.01070 0.00009 -0.00122 0.00407 0.00286 -0.00785 D8 -3.11988 0.00015 0.00117 0.00240 0.00357 -3.11631 D9 3.13943 -0.00009 -0.00952 0.00638 -0.00314 3.13629 D10 0.03031 -0.00004 -0.00713 0.00458 -0.00256 0.02775 D11 -0.01076 0.00009 -0.00122 0.00419 0.00298 -0.00778 D12 -3.11989 0.00015 0.00117 0.00239 0.00356 -3.11632 D13 -0.41076 0.00001 0.00078 -0.00131 -0.00053 -0.41129 D14 1.71049 0.00002 0.00020 -0.00064 -0.00044 1.71005 D15 -2.56020 -0.00004 0.00033 -0.00093 -0.00061 -2.56081 D16 2.76130 0.00006 0.00299 -0.00304 -0.00005 2.76126 D17 -1.40064 0.00007 0.00241 -0.00237 0.00005 -1.40059 D18 0.61186 0.00001 0.00254 -0.00266 -0.00012 0.61174 D19 1.71051 0.00002 0.00021 -0.00071 -0.00050 1.71001 D20 -2.56017 -0.00004 0.00033 -0.00100 -0.00068 -2.56085 D21 -0.41073 0.00001 0.00079 -0.00139 -0.00060 -0.41133 D22 -1.40067 0.00007 0.00242 -0.00231 0.00011 -1.40056 D23 0.61184 0.00001 0.00254 -0.00261 -0.00007 0.61177 D24 2.76128 0.00006 0.00300 -0.00299 0.00001 2.76129 D25 0.57142 0.00001 0.00247 -0.00038 0.00209 0.57350 D26 -1.53521 0.00012 0.00322 0.00007 0.00329 -1.53192 D27 2.73088 -0.00010 0.00267 -0.00173 0.00094 2.73182 D28 -1.53521 0.00012 0.00322 0.00007 0.00328 -1.53192 D29 2.64135 0.00023 0.00397 0.00052 0.00449 2.64584 D30 0.62425 0.00001 0.00343 -0.00129 0.00214 0.62639 D31 2.73088 -0.00010 0.00267 -0.00174 0.00094 2.73182 D32 0.62425 0.00001 0.00343 -0.00128 0.00214 0.62640 D33 -1.39284 -0.00021 0.00288 -0.00309 -0.00020 -1.39305 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.007313 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-2.620112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247430 0.708345 -0.185811 2 6 0 1.247470 -0.708282 0.185772 3 6 0 0.097107 -1.396857 0.255055 4 6 0 0.097043 1.396853 -0.255079 5 1 0 2.211622 1.162488 -0.400636 6 1 0 2.211693 -1.162379 0.400558 7 1 0 0.063196 -2.449558 0.522842 8 1 0 0.063082 2.449559 -0.522833 9 6 0 -1.225316 0.766436 0.075052 10 1 0 -1.482496 1.038157 1.122793 11 1 0 -2.025966 1.198336 -0.555460 12 6 0 -1.225294 -0.766492 -0.075007 13 1 0 -1.482518 -1.038223 -1.122734 14 1 0 -2.025895 -1.198420 0.555548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464550 0.000000 3 C 2.439157 1.342487 0.000000 4 C 1.342473 2.439144 2.839904 0.000000 5 H 1.087227 2.184775 3.383985 2.132501 0.000000 6 H 2.184774 1.087227 2.132517 3.383973 2.459048 7 H 3.446295 2.132642 1.086756 3.924434 4.302955 8 H 2.132625 3.446281 3.924434 1.086755 2.507530 9 C 2.487147 2.881271 2.541858 1.501681 3.492232 10 H 3.045278 3.373540 3.029424 2.126531 3.997850 11 H 3.330444 3.860052 3.449551 2.153324 4.240567 12 C 2.881282 2.487158 1.501681 2.541861 3.954667 13 H 3.373565 3.045305 2.126531 3.029427 4.360186 14 H 3.860055 3.330449 2.153325 3.449554 4.944161 6 7 8 9 10 6 H 0.000000 7 H 2.507554 0.000000 8 H 4.302938 5.009469 0.000000 9 C 3.954657 3.493336 2.202349 0.000000 10 H 4.360162 3.861769 2.662509 1.112535 0.000000 11 H 4.944158 4.339869 2.435312 1.106853 1.771313 12 C 3.492244 2.202349 3.493342 1.540255 2.181201 13 H 3.997878 2.662521 3.861784 2.181201 3.058389 14 H 4.240575 2.435306 4.339871 2.175423 2.370512 11 12 13 14 11 H 0.000000 12 C 2.175421 0.000000 13 H 2.370512 1.112535 0.000000 14 H 2.641738 1.106853 1.771314 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271098 -0.727656 -0.080760 2 6 0 -1.270922 0.727959 0.080767 3 6 0 -0.120458 1.419119 0.049118 4 6 0 -0.120811 -1.419084 -0.049137 5 1 0 -2.235363 -1.208079 -0.227213 6 1 0 -2.235073 1.208615 0.227216 7 1 0 -0.086387 2.499574 0.160900 8 1 0 -0.087011 -2.499549 -0.160887 9 6 0 1.201649 -0.747539 0.185745 10 1 0 1.458827 -0.863972 1.261867 11 1 0 2.002215 -1.266692 -0.375234 12 6 0 1.201841 0.747247 -0.185740 13 1 0 1.459067 0.863617 -1.261857 14 1 0 2.002526 1.266201 0.375254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834308 5.0103546 2.6473485 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9190436013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000121 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310469687920E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0016 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 -0.000115866 0.000251710 -0.000057163 2 6 -0.000129666 -0.000263038 0.000055504 3 6 0.000248569 0.000169178 0.000025151 4 6 0.000234132 -0.000158548 -0.000020016 5 1 -0.000007859 -0.000037053 -0.000000275 6 1 -0.000009589 0.000036869 0.000000775 7 1 0.000045793 -0.000031173 -0.000012207 8 1 0.000044414 0.000032128 0.000009709 9 6 -0.000015355 0.000129131 0.000346900 10 1 0.000010582 -0.000056004 -0.000170226 11 1 -0.000151213 0.000064228 -0.000117816 12 6 -0.000013483 -0.000129282 -0.000347990 13 1 0.000010404 0.000056013 0.000170013 14 1 -0.000150862 -0.000064157 0.000117641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347990 RMS 0.000135483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201557 RMS 0.000067854 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.65D-05 DEPred=-2.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 3.0841D+00 5.2923D-02 Trust test= 1.01D+00 RLast= 1.76D-02 DXMaxT set to 1.83D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00551 0.00638 0.00675 0.00843 0.00906 Eigenvalues --- 0.01527 0.02691 0.03420 0.03729 0.05428 Eigenvalues --- 0.05812 0.09474 0.09555 0.09784 0.12148 Eigenvalues --- 0.15530 0.15814 0.15991 0.16000 0.20365 Eigenvalues --- 0.20990 0.21999 0.27775 0.29160 0.29712 Eigenvalues --- 0.31780 0.32361 0.32514 0.32514 0.34678 Eigenvalues --- 0.34861 0.34955 0.35060 0.35371 0.38943 Eigenvalues --- 0.72921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.88952764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00143 -0.00538 0.00395 Iteration 1 RMS(Cart)= 0.00052272 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 0.00009 0.00000 0.00019 0.00018 2.76778 R2 2.53691 -0.00018 -0.00004 -0.00032 -0.00036 2.53655 R3 2.05456 -0.00002 0.00000 -0.00005 -0.00005 2.05451 R4 2.53693 -0.00020 -0.00004 -0.00039 -0.00042 2.53651 R5 2.05456 -0.00002 0.00000 -0.00006 -0.00006 2.05451 R6 2.05367 0.00003 0.00000 0.00010 0.00010 2.05377 R7 2.83777 0.00015 -0.00002 0.00041 0.00039 2.83816 R8 2.05367 0.00003 0.00000 0.00010 0.00010 2.05377 R9 2.83776 0.00015 -0.00002 0.00041 0.00039 2.83816 R10 2.10239 -0.00018 0.00001 -0.00067 -0.00067 2.10172 R11 2.09165 0.00020 -0.00001 0.00065 0.00064 2.09229 R12 2.91066 0.00015 0.00000 0.00054 0.00054 2.91120 R13 2.10239 -0.00018 0.00001 -0.00067 -0.00066 2.10172 R14 2.09165 0.00020 -0.00001 0.00065 0.00064 2.09229 A1 2.10505 0.00001 -0.00002 -0.00005 -0.00006 2.10499 A2 2.04221 -0.00003 0.00001 -0.00027 -0.00026 2.04195 A3 2.13592 0.00002 0.00001 0.00032 0.00032 2.13624 A4 2.10505 0.00001 -0.00002 -0.00005 -0.00006 2.10499 A5 2.04221 -0.00003 0.00001 -0.00026 -0.00026 2.04195 A6 2.13593 0.00002 0.00001 0.00031 0.00032 2.13624 A7 2.13683 -0.00007 0.00002 -0.00040 -0.00038 2.13645 A8 2.12697 0.00005 0.00000 0.00035 0.00035 2.12732 A9 2.01895 0.00002 -0.00002 0.00004 0.00002 2.01897 A10 2.13683 -0.00007 0.00002 -0.00039 -0.00037 2.13646 A11 2.12697 0.00005 0.00000 0.00035 0.00035 2.12732 A12 2.01895 0.00002 -0.00002 0.00004 0.00002 2.01897 A13 1.88396 0.00003 -0.00001 0.00040 0.00039 1.88434 A14 1.92616 0.00004 0.00000 -0.00001 0.00000 1.92616 A15 1.97837 -0.00007 -0.00002 -0.00017 -0.00018 1.97818 A16 1.84830 -0.00001 0.00001 -0.00002 -0.00001 1.84828 A17 1.91222 0.00001 0.00000 -0.00005 -0.00005 1.91217 A18 1.91013 0.00000 0.00002 -0.00014 -0.00012 1.91002 A19 1.97836 -0.00007 -0.00002 -0.00016 -0.00018 1.97819 A20 1.88396 0.00003 -0.00001 0.00040 0.00039 1.88434 A21 1.92617 0.00004 0.00000 -0.00001 -0.00001 1.92616 A22 1.91222 0.00001 0.00000 -0.00005 -0.00005 1.91217 A23 1.91013 0.00000 0.00002 -0.00014 -0.00012 1.91001 A24 1.84830 -0.00001 0.00001 -0.00002 -0.00001 1.84828 D1 0.18668 0.00002 0.00032 0.00006 0.00038 0.18705 D2 -2.95257 0.00001 0.00008 0.00052 0.00060 -2.95196 D3 -2.95254 0.00001 0.00008 0.00048 0.00056 -2.95198 D4 0.19140 0.00001 -0.00016 0.00094 0.00078 0.19218 D5 3.13625 -0.00001 -0.00028 -0.00025 -0.00053 3.13572 D6 0.02779 0.00000 -0.00021 -0.00024 -0.00045 0.02734 D7 -0.00785 -0.00001 -0.00003 -0.00069 -0.00072 -0.00857 D8 -3.11631 0.00001 0.00004 -0.00068 -0.00064 -3.11695 D9 3.13629 -0.00002 -0.00028 -0.00037 -0.00066 3.13563 D10 0.02775 0.00000 -0.00021 -0.00010 -0.00031 0.02743 D11 -0.00778 -0.00001 -0.00003 -0.00086 -0.00089 -0.00868 D12 -3.11632 0.00001 0.00004 -0.00059 -0.00055 -3.11688 D13 -0.41129 -0.00001 0.00002 0.00038 0.00040 -0.41089 D14 1.71005 -0.00002 0.00001 0.00048 0.00049 1.71054 D15 -2.56081 0.00000 0.00001 0.00068 0.00069 -2.56012 D16 2.76126 0.00001 0.00009 0.00064 0.00073 2.76198 D17 -1.40059 -0.00001 0.00007 0.00075 0.00082 -1.39977 D18 0.61174 0.00002 0.00007 0.00094 0.00102 0.61275 D19 1.71001 -0.00002 0.00001 0.00061 0.00062 1.71063 D20 -2.56085 0.00000 0.00001 0.00081 0.00082 -2.56003 D21 -0.41133 -0.00001 0.00002 0.00051 0.00053 -0.41080 D22 -1.40056 -0.00001 0.00007 0.00063 0.00070 -1.39985 D23 0.61177 0.00002 0.00007 0.00083 0.00090 0.61267 D24 2.76129 0.00001 0.00009 0.00053 0.00062 2.76190 D25 0.57350 -0.00002 0.00008 -0.00069 -0.00062 0.57289 D26 -1.53192 -0.00002 0.00010 -0.00105 -0.00095 -1.53287 D27 2.73182 -0.00001 0.00008 -0.00092 -0.00084 2.73098 D28 -1.53192 -0.00002 0.00010 -0.00105 -0.00095 -1.53287 D29 2.64584 -0.00002 0.00012 -0.00141 -0.00129 2.64455 D30 0.62639 -0.00001 0.00010 -0.00128 -0.00117 0.62522 D31 2.73182 -0.00001 0.00008 -0.00092 -0.00084 2.73098 D32 0.62640 -0.00001 0.00010 -0.00128 -0.00118 0.62522 D33 -1.39305 0.00000 0.00008 -0.00115 -0.00106 -1.39411 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001500 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-5.954969D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4645 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3425 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3425 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5017 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5017 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1125 -DE/DX = -0.0002 ! ! R11 R(9,11) 1.1069 -DE/DX = 0.0002 ! ! R12 R(9,12) 1.5403 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.1125 -DE/DX = -0.0002 ! ! R14 R(12,14) 1.1069 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 120.6104 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.0101 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6104 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.0099 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.3795 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.4316 -DE/DX = -0.0001 ! ! A8 A(2,3,12) 121.8663 -DE/DX = 0.0001 ! ! A9 A(7,3,12) 115.6772 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.4313 -DE/DX = -0.0001 ! ! A11 A(1,4,9) 121.8665 -DE/DX = 0.0001 ! ! A12 A(8,4,9) 115.6773 -DE/DX = 0.0 ! ! A13 A(4,9,10) 107.9427 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.3611 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.352 -DE/DX = -0.0001 ! ! A16 A(10,9,11) 105.8995 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5621 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4426 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3518 -DE/DX = -0.0001 ! ! A20 A(3,12,13) 107.9428 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.3612 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5622 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4426 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.8995 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 10.6958 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.1696 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -169.1681 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 10.9665 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.6939 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.5922 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.4497 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -178.5514 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.696 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.5898 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.446 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -178.5522 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -23.5652 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 97.9786 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -146.7235 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 158.2083 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -80.2478 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 35.05 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 97.9763 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -146.726 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -23.5677 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -80.246 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 35.0518 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 158.2101 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 32.8594 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -87.7726 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 156.5218 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -87.7727 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 151.5953 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 35.8897 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 156.5219 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 35.8899 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -79.8157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247430 0.708345 -0.185811 2 6 0 1.247470 -0.708282 0.185772 3 6 0 0.097107 -1.396857 0.255055 4 6 0 0.097043 1.396853 -0.255079 5 1 0 2.211622 1.162488 -0.400636 6 1 0 2.211693 -1.162379 0.400558 7 1 0 0.063196 -2.449558 0.522842 8 1 0 0.063082 2.449559 -0.522833 9 6 0 -1.225316 0.766436 0.075052 10 1 0 -1.482496 1.038157 1.122793 11 1 0 -2.025966 1.198336 -0.555460 12 6 0 -1.225294 -0.766492 -0.075007 13 1 0 -1.482518 -1.038223 -1.122734 14 1 0 -2.025895 -1.198420 0.555548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464550 0.000000 3 C 2.439157 1.342487 0.000000 4 C 1.342473 2.439144 2.839904 0.000000 5 H 1.087227 2.184775 3.383985 2.132501 0.000000 6 H 2.184774 1.087227 2.132517 3.383973 2.459048 7 H 3.446295 2.132642 1.086756 3.924434 4.302955 8 H 2.132625 3.446281 3.924434 1.086755 2.507530 9 C 2.487147 2.881271 2.541858 1.501681 3.492232 10 H 3.045278 3.373540 3.029424 2.126531 3.997850 11 H 3.330444 3.860052 3.449551 2.153324 4.240567 12 C 2.881282 2.487158 1.501681 2.541861 3.954667 13 H 3.373565 3.045305 2.126531 3.029427 4.360186 14 H 3.860055 3.330449 2.153325 3.449554 4.944161 6 7 8 9 10 6 H 0.000000 7 H 2.507554 0.000000 8 H 4.302938 5.009469 0.000000 9 C 3.954657 3.493336 2.202349 0.000000 10 H 4.360162 3.861769 2.662509 1.112535 0.000000 11 H 4.944158 4.339869 2.435312 1.106853 1.771313 12 C 3.492244 2.202349 3.493342 1.540255 2.181201 13 H 3.997878 2.662521 3.861784 2.181201 3.058389 14 H 4.240575 2.435306 4.339871 2.175423 2.370512 11 12 13 14 11 H 0.000000 12 C 2.175421 0.000000 13 H 2.370512 1.112535 0.000000 14 H 2.641738 1.106853 1.771314 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271098 -0.727656 -0.080760 2 6 0 -1.270922 0.727959 0.080767 3 6 0 -0.120458 1.419119 0.049118 4 6 0 -0.120811 -1.419084 -0.049137 5 1 0 -2.235363 -1.208079 -0.227213 6 1 0 -2.235073 1.208615 0.227216 7 1 0 -0.086387 2.499574 0.160900 8 1 0 -0.087011 -2.499549 -0.160887 9 6 0 1.201649 -0.747539 0.185745 10 1 0 1.458827 -0.863972 1.261867 11 1 0 2.002215 -1.266692 -0.375234 12 6 0 1.201841 0.747247 -0.185740 13 1 0 1.459067 0.863617 -1.261857 14 1 0 2.002526 1.266201 0.375254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834308 5.0103546 2.6473485 ********************************************************************** 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) Virtual (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 -- -1.07527 -0.95088 -0.94714 -0.79630 -0.75833 Alpha occ. eigenvalues -- -0.63248 -0.60682 -0.55663 -0.53172 -0.51213 Alpha occ. eigenvalues -- -0.48658 -0.46497 -0.42931 -0.41364 -0.41192 Alpha occ. eigenvalues -- -0.32406 Alpha virt. eigenvalues -- 0.02129 0.07992 0.14681 0.15502 0.17009 Alpha virt. eigenvalues -- 0.18074 0.20118 0.21095 0.21257 0.22113 Alpha virt. eigenvalues -- 0.22420 0.22952 0.23264 0.23621 0.24155 Alpha virt. eigenvalues -- 0.24174 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07527 -0.95088 -0.94714 -0.79630 -0.75833 1 1 C 1S 0.34906 0.41138 -0.26838 -0.28013 -0.21031 2 1PX 0.12159 -0.01916 -0.11014 0.00448 0.23625 3 1PY 0.04468 0.07121 0.18269 0.17518 -0.24208 4 1PZ 0.01272 0.00815 0.00244 0.03002 -0.01018 5 2 C 1S 0.34905 0.41110 0.26882 0.28014 -0.21030 6 1PX 0.12157 -0.01929 0.11017 -0.00444 0.23631 7 1PY -0.04471 -0.07140 0.18259 0.17517 0.24203 8 1PZ -0.01272 -0.00815 0.00243 0.03001 0.01018 9 3 C 1S 0.36459 0.07066 0.47020 0.02823 0.36316 10 1PX -0.00551 -0.23043 -0.03376 -0.31083 0.01526 11 1PY -0.12130 -0.02924 -0.00393 -0.01211 0.14844 12 1PZ -0.01148 0.01598 -0.00730 0.05022 0.01085 13 4 C 1S 0.36461 0.07114 -0.47012 -0.02824 0.36315 14 1PX -0.00549 -0.23046 0.03352 0.31083 0.01523 15 1PY 0.12130 0.02930 -0.00390 -0.01218 -0.14844 16 1PZ 0.01149 -0.01597 -0.00733 0.05022 -0.01085 17 5 H 1S 0.10381 0.18183 -0.11453 -0.17481 -0.15784 18 6 H 1S 0.10380 0.18171 0.11472 0.17482 -0.15784 19 7 H 1S 0.11479 0.01524 0.21442 0.00151 0.25561 20 8 H 1S 0.11479 0.01545 -0.21441 -0.00152 0.25560 21 9 C 1S 0.37250 -0.39195 -0.23010 0.36224 -0.14257 22 1PX -0.08402 -0.07821 0.08282 0.03392 -0.18515 23 1PY 0.05432 -0.07262 0.14045 -0.19044 -0.16081 24 1PZ -0.02406 0.01466 0.00015 0.05646 -0.00514 25 10 H 1S 0.14664 -0.17392 -0.10010 0.20712 -0.08248 26 11 H 1S 0.13641 -0.19301 -0.10746 0.21106 -0.09718 27 12 C 1S 0.37250 -0.39218 0.22972 -0.36224 -0.14258 28 1PX -0.08403 -0.07811 -0.08287 -0.03397 -0.18511 29 1PY -0.05430 0.07250 0.14054 -0.19044 0.16085 30 1PZ 0.02405 -0.01466 0.00014 0.05646 0.00514 31 13 H 1S 0.14663 -0.17402 0.09993 -0.20712 -0.08248 32 14 H 1S 0.13641 -0.19312 0.10727 -0.21106 -0.09718 6 7 8 9 10 O O O O O Eigenvalues -- -0.63248 -0.60682 -0.55663 -0.53172 -0.51213 1 1 C 1S -0.04106 0.20917 -0.11566 0.00196 0.03966 2 1PX 0.32146 -0.14051 0.16174 -0.22049 0.29751 3 1PY 0.18819 -0.10379 0.03911 0.33101 0.01672 4 1PZ 0.03541 0.02572 0.15495 0.04192 0.04532 5 2 C 1S -0.04106 -0.20917 0.11566 0.00196 -0.03966 6 1PX 0.32141 0.14049 -0.16173 -0.22057 -0.29749 7 1PY -0.18826 -0.10383 0.03915 -0.33096 0.01678 8 1PZ -0.03541 0.02572 0.15495 -0.04190 0.04533 9 3 C 1S -0.03064 0.20386 -0.12619 0.02734 -0.06111 10 1PX 0.01816 0.12310 0.03458 0.40106 0.02316 11 1PY -0.34710 0.17825 -0.07023 0.04394 0.46608 12 1PZ -0.03116 0.10302 0.16505 -0.08034 0.03278 13 4 C 1S -0.03064 -0.20387 0.12618 0.02734 0.06111 14 1PX 0.01825 -0.12306 -0.03460 0.40105 -0.02306 15 1PY 0.34710 0.17829 -0.07022 -0.04402 0.46608 16 1PZ 0.03116 0.10302 0.16505 0.08034 0.03277 17 5 H 1S -0.26167 0.21521 -0.18751 0.03723 -0.18047 18 6 H 1S -0.26167 -0.21521 0.18750 0.03724 0.18045 19 7 H 1S -0.24137 0.23271 -0.10318 0.05366 0.31624 20 8 H 1S -0.24137 -0.23272 0.10318 0.05365 -0.31624 21 9 C 1S -0.01656 0.15889 -0.09255 -0.00272 0.04643 22 1PX -0.23766 0.13128 -0.17459 -0.27987 -0.16774 23 1PY 0.14471 0.01488 0.13049 -0.28208 -0.01845 24 1PZ -0.01267 0.31042 0.38879 0.05249 -0.11804 25 10 H 1S -0.06540 0.29257 0.17940 0.00845 -0.08711 26 11 H 1S -0.16350 0.02888 -0.31687 -0.07129 -0.01681 27 12 C 1S -0.01656 -0.15889 0.09255 -0.00272 -0.04644 28 1PX -0.23769 -0.13128 0.17462 -0.27979 0.16777 29 1PY -0.14465 0.01490 0.13045 0.28215 -0.01848 30 1PZ 0.01266 0.31042 0.38880 -0.05249 -0.11803 31 13 H 1S -0.06540 -0.29257 -0.17940 0.00845 0.08711 32 14 H 1S -0.16349 -0.02888 0.31687 -0.07129 0.01683 11 12 13 14 15 O O O O O Eigenvalues -- -0.48658 -0.46497 -0.42931 -0.41364 -0.41192 1 1 C 1S -0.06575 0.00477 -0.03296 -0.01171 0.01106 2 1PX -0.23812 -0.01058 0.29579 -0.02745 -0.07494 3 1PY -0.27283 0.14471 -0.01448 -0.32643 -0.06686 4 1PZ -0.05066 -0.08837 0.02141 -0.06180 0.54116 5 2 C 1S -0.06575 0.00477 0.03296 -0.01170 -0.01107 6 1PX -0.23808 -0.01061 -0.29579 -0.02742 0.07491 7 1PY 0.27288 -0.14471 -0.01441 0.32649 -0.06662 8 1PZ 0.05066 0.08836 0.02141 0.06139 0.54120 9 3 C 1S 0.01128 0.02663 0.02600 0.00321 0.02376 10 1PX 0.09264 0.09975 0.36435 0.05698 0.03255 11 1PY -0.03112 0.04014 -0.08561 -0.30988 -0.05820 12 1PZ 0.00156 0.22091 -0.07351 0.00254 0.37200 13 4 C 1S 0.01128 0.02664 -0.02600 0.00323 -0.02377 14 1PX 0.09264 0.09975 -0.36437 0.05709 -0.03253 15 1PY 0.03112 -0.04016 -0.08552 0.30991 -0.05795 16 1PZ -0.00156 -0.22091 -0.07351 -0.00282 0.37201 17 5 H 1S 0.22460 -0.02991 -0.24252 0.14804 0.02754 18 6 H 1S 0.22462 -0.02992 0.24252 0.14805 -0.02743 19 7 H 1S -0.01817 0.07168 -0.05349 -0.27204 -0.00096 20 8 H 1S -0.01819 0.07168 0.05348 -0.27205 0.00075 21 9 C 1S 0.08624 0.00610 -0.01226 0.00240 -0.01473 22 1PX -0.30850 0.02496 0.38971 -0.05541 0.04440 23 1PY 0.36704 0.09294 0.02986 -0.38097 -0.04445 24 1PZ -0.04468 -0.48262 0.01767 -0.11247 -0.15239 25 10 H 1S -0.06990 -0.36263 0.07702 -0.06883 -0.11910 26 11 H 1S -0.23938 0.17405 0.20918 0.16692 0.10617 27 12 C 1S 0.08624 0.00610 0.01226 0.00239 0.01473 28 1PX -0.30859 0.02494 -0.38970 -0.05528 -0.04445 29 1PY -0.36696 -0.09294 0.02996 0.38102 -0.04416 30 1PZ 0.04468 0.48262 0.01768 0.11258 -0.15229 31 13 H 1S -0.06990 -0.36263 -0.07703 -0.06892 0.11903 32 14 H 1S -0.23937 0.17405 -0.20917 0.16701 -0.10604 16 17 18 19 20 O V V V V Eigenvalues -- -0.32406 0.02129 0.07992 0.14681 0.15502 1 1 C 1S 0.00151 -0.00107 -0.00034 0.04325 -0.01212 2 1PX 0.03046 0.04227 -0.05717 -0.01165 0.11604 3 1PY 0.04749 0.04462 -0.05976 0.20468 -0.01887 4 1PZ -0.41930 -0.41472 0.54849 0.00409 0.02025 5 2 C 1S 0.00151 0.00107 -0.00035 -0.04324 -0.01212 6 1PX 0.03045 -0.04226 -0.05715 0.01171 0.11604 7 1PY -0.04750 0.04463 0.05977 0.20468 0.01884 8 1PZ 0.41932 -0.41474 -0.54848 0.00409 -0.02025 9 3 C 1S -0.01028 -0.00181 0.00824 -0.08887 0.18826 10 1PX 0.04722 0.06817 0.02735 -0.11971 0.39931 11 1PY -0.04361 -0.05738 -0.04936 0.16495 -0.15516 12 1PZ 0.50392 0.54958 0.42501 0.07104 -0.04869 13 4 C 1S -0.01027 0.00180 0.00825 0.08887 0.18826 14 1PX 0.04722 -0.06818 0.02737 0.11976 0.39936 15 1PY 0.04360 -0.05736 0.04935 0.16492 0.15506 16 1PZ -0.50391 0.54957 -0.42503 0.07104 0.04869 17 5 H 1S 0.01093 -0.01371 -0.01832 0.07502 0.16280 18 6 H 1S 0.01093 0.01371 -0.01831 -0.07502 0.16279 19 7 H 1S 0.00306 0.00778 -0.00699 -0.15711 -0.00682 20 8 H 1S 0.00306 -0.00777 -0.00699 0.15712 -0.00682 21 9 C 1S -0.01290 -0.02413 -0.00923 0.11175 -0.13868 22 1PX -0.01445 0.00086 -0.00355 0.12556 0.41362 23 1PY -0.04067 -0.04892 -0.02011 0.57386 0.12575 24 1PZ 0.16649 -0.01301 0.00306 -0.07717 0.07936 25 10 H 1S 0.16008 -0.08558 0.07698 0.01951 -0.06981 26 11 H 1S -0.08554 0.05939 -0.04014 0.08593 -0.14297 27 12 C 1S -0.01289 0.02414 -0.00923 -0.11175 -0.13868 28 1PX -0.01444 -0.00088 -0.00355 -0.12541 0.41358 29 1PY 0.04067 -0.04892 0.02012 0.57389 -0.12586 30 1PZ -0.16649 -0.01301 -0.00306 -0.07717 -0.07935 31 13 H 1S 0.16008 0.08558 0.07697 -0.01951 -0.06981 32 14 H 1S -0.08555 -0.05939 -0.04014 -0.08593 -0.14297 21 22 23 24 25 V V V V V Eigenvalues -- 0.17009 0.18074 0.20118 0.21095 0.21257 1 1 C 1S 0.18577 0.15613 -0.06341 0.16840 -0.05267 2 1PX 0.05173 -0.11376 -0.06097 0.32552 0.28786 3 1PY 0.35172 0.42489 -0.02587 -0.10206 0.00675 4 1PZ 0.05447 0.03699 0.01389 0.01654 0.05741 5 2 C 1S -0.18578 -0.15613 0.06341 0.16848 -0.05261 6 1PX -0.05165 0.11386 0.06096 0.32558 0.28788 7 1PY 0.35173 0.42487 -0.02588 0.10201 -0.00680 8 1PZ 0.05448 0.03699 0.01388 -0.01655 -0.05740 9 3 C 1S -0.10623 0.13900 0.01542 -0.23977 -0.27810 10 1PX -0.18822 0.33374 0.09230 0.13966 0.06748 11 1PY 0.14790 0.02710 0.02019 0.29933 -0.08097 12 1PZ 0.00216 -0.02523 -0.07175 -0.00305 0.01947 13 4 C 1S 0.10623 -0.13900 -0.01542 -0.23970 -0.27805 14 1PX 0.18824 -0.33373 -0.09229 0.13954 0.06746 15 1PY 0.14785 0.02719 0.02020 -0.29934 0.08096 16 1PZ 0.00216 -0.02523 -0.07175 0.00305 -0.01949 17 5 H 1S 0.08278 -0.04874 -0.01365 0.11178 0.29629 18 6 H 1S -0.08278 0.04874 0.01365 0.11173 0.29626 19 7 H 1S -0.06628 -0.17839 -0.02646 -0.10137 0.27828 20 8 H 1S 0.06628 0.17840 0.02645 -0.10140 0.27825 21 9 C 1S -0.25644 0.10046 0.04622 0.14449 -0.05604 22 1PX 0.26862 -0.26616 -0.21532 0.00065 -0.16368 23 1PY -0.24332 -0.10185 0.07887 -0.12382 0.06115 24 1PZ 0.20886 -0.11214 0.38176 -0.21684 0.19356 25 10 H 1S -0.12466 0.10305 -0.37382 0.10120 -0.11323 26 11 H 1S 0.00374 0.00044 0.36878 -0.26860 0.27026 27 12 C 1S 0.25645 -0.10046 -0.04621 0.14453 -0.05603 28 1PX -0.26869 0.26614 0.21534 0.00067 -0.16369 29 1PY -0.24325 -0.10192 0.07882 0.12381 -0.06112 30 1PZ 0.20886 -0.11214 0.38176 0.21683 -0.19357 31 13 H 1S 0.12466 -0.10305 0.37382 0.10116 -0.11324 32 14 H 1S -0.00373 -0.00044 -0.36879 -0.26861 0.27025 26 27 28 29 30 V V V V V Eigenvalues -- 0.22113 0.22420 0.22952 0.23264 0.23621 1 1 C 1S -0.37832 -0.15554 0.11137 -0.27794 -0.00647 2 1PX -0.07987 -0.01300 -0.09929 0.12355 0.15915 3 1PY 0.13412 0.08637 -0.10554 -0.07829 -0.15142 4 1PZ 0.01058 -0.01356 -0.01917 0.00105 -0.00729 5 2 C 1S 0.37837 -0.15544 0.11134 0.27795 0.00645 6 1PX 0.07978 -0.01301 -0.09925 -0.12358 -0.15917 7 1PY 0.13413 -0.08634 0.10555 -0.07826 -0.15140 8 1PZ 0.01059 0.01357 0.01917 0.00105 -0.00729 9 3 C 1S -0.30337 -0.04195 -0.20141 0.14091 0.21810 10 1PX 0.20348 -0.09221 -0.01915 0.11663 -0.13125 11 1PY 0.04753 -0.24630 -0.23673 0.24958 0.15861 12 1PZ -0.01230 -0.06668 -0.01390 0.01642 0.02867 13 4 C 1S 0.30344 -0.04189 -0.20142 -0.14091 -0.21811 14 1PX -0.20346 -0.09219 -0.01908 -0.11656 0.13127 15 1PY 0.04759 0.24633 0.23673 0.24961 0.15858 16 1PZ -0.01230 0.06667 0.01389 0.01642 0.02866 17 5 H 1S 0.28649 0.13240 -0.20134 0.26107 0.06447 18 6 H 1S -0.28663 0.13233 -0.20130 -0.26108 -0.06444 19 7 H 1S 0.18384 0.25250 0.34990 -0.30933 -0.26518 20 8 H 1S -0.18388 0.25246 0.34990 0.30934 0.26518 21 9 C 1S -0.18510 -0.14693 0.23873 0.19653 -0.32638 22 1PX -0.02978 0.01924 0.12269 0.10600 -0.18029 23 1PY -0.01220 -0.02562 -0.14533 -0.11474 -0.01868 24 1PZ -0.03853 -0.35349 0.05315 0.02063 -0.04315 25 10 H 1S 0.16574 0.39062 -0.21777 -0.16933 0.26595 26 11 H 1S 0.12775 -0.10603 -0.25045 -0.22216 0.27274 27 12 C 1S 0.18512 -0.14687 0.23870 -0.19654 0.32643 28 1PX 0.02980 0.01926 0.12270 -0.10603 0.18030 29 1PY -0.01223 0.02562 0.14530 -0.11471 -0.01870 30 1PZ -0.03863 0.35348 -0.05314 0.02063 -0.04317 31 13 H 1S -0.16585 0.39057 -0.21774 0.16934 -0.26601 32 14 H 1S -0.12771 -0.10609 -0.25042 0.22217 -0.27277 31 32 V V Eigenvalues -- 0.24155 0.24174 1 1 C 1S 0.06462 -0.30142 2 1PX 0.43841 0.05383 3 1PY 0.15160 0.22809 4 1PZ 0.04823 0.03597 5 2 C 1S -0.06568 -0.30115 6 1PX -0.43817 0.05536 7 1PY 0.15090 -0.22861 8 1PZ 0.04810 -0.03614 9 3 C 1S 0.13239 0.12174 10 1PX -0.07134 -0.26122 11 1PY -0.30326 0.01071 12 1PZ -0.02437 0.03590 13 4 C 1S -0.13197 0.12226 14 1PX 0.07034 -0.26152 15 1PY -0.30332 -0.00958 16 1PZ -0.02450 -0.03582 17 5 H 1S 0.33676 0.32015 18 6 H 1S -0.33563 0.32133 19 7 H 1S 0.15757 -0.08181 20 8 H 1S -0.15785 -0.08129 21 9 C 1S 0.09576 0.23937 22 1PX -0.11175 0.07351 23 1PY 0.04854 -0.13497 24 1PZ -0.00089 0.04895 25 10 H 1S -0.03364 -0.19098 26 11 H 1S 0.01947 -0.19720 27 12 C 1S -0.09490 0.23967 28 1PX 0.11202 0.07312 29 1PY 0.04900 0.13478 30 1PZ -0.00106 -0.04895 31 13 H 1S 0.03295 -0.19107 32 14 H 1S -0.02018 -0.19710 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX -0.06271 1.04217 3 1PY -0.02538 0.03100 0.99233 4 1PZ -0.00593 0.00725 -0.00239 1.02861 5 2 C 1S 0.26166 0.01149 0.47048 0.05217 1.10379 6 1PX 0.01138 0.08350 0.00177 0.00491 -0.06270 7 1PY -0.47048 -0.00195 -0.66716 -0.10390 0.02539 8 1PZ -0.05217 -0.00494 -0.10390 0.25526 0.00593 9 3 C 1S 0.00144 -0.00693 -0.00460 0.00219 0.32134 10 1PX 0.00211 0.00872 0.01904 0.00820 -0.42641 11 1PY 0.01013 -0.00910 0.01601 0.00570 -0.27193 12 1PZ 0.00255 -0.01098 0.00031 -0.00943 0.00978 13 4 C 1S 0.32134 0.44499 -0.25157 0.00885 0.00144 14 1PX -0.42635 -0.40253 0.33533 -0.09409 0.00211 15 1PY 0.27203 0.33583 -0.06080 -0.08092 -0.01013 16 1PZ -0.00976 -0.09548 -0.08026 0.93321 -0.00255 17 5 H 1S 0.57195 -0.70720 -0.35419 -0.10655 -0.01847 18 6 H 1S -0.01847 -0.00237 -0.02392 0.00361 0.57195 19 7 H 1S 0.04851 0.00220 0.07666 0.01208 -0.01905 20 8 H 1S -0.01905 -0.01913 0.00723 -0.00108 0.04851 21 9 C 1S 0.00013 -0.01140 -0.00314 -0.00685 -0.02507 22 1PX 0.00918 0.02703 -0.01496 0.01051 0.02164 23 1PY -0.00283 0.01785 0.00774 -0.00039 -0.00855 24 1PZ -0.00260 0.00975 0.00807 -0.06769 0.00877 25 10 H 1S 0.01117 0.02338 0.00264 -0.10682 0.00325 26 11 H 1S 0.03147 0.02969 -0.03001 0.06712 0.00741 27 12 C 1S -0.02507 -0.01517 -0.01628 0.01744 0.00013 28 1PX 0.02164 0.00152 0.02819 0.00120 0.00918 29 1PY 0.00854 0.01958 -0.01545 -0.03540 0.00283 30 1PZ -0.00876 -0.00562 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0.00954 0.04461 -0.02161 0.03092 28 1PX 0.01323 -0.00576 -0.07558 0.02830 -0.00192 29 1PY 0.01481 -0.00296 0.03389 -0.01006 -0.05981 30 1PZ 0.02138 0.00207 0.01469 -0.01053 0.01308 31 13 H 1S -0.02868 0.00479 -0.00181 0.01389 0.00141 32 14 H 1S 0.02772 0.00616 -0.00878 -0.01095 -0.01049 21 22 23 24 25 21 9 C 1S 1.08228 22 1PX 0.04216 1.03810 23 1PY -0.01952 -0.03335 1.00238 24 1PZ 0.01436 -0.01914 0.02148 1.13439 25 10 H 1S 0.49970 0.17782 -0.06835 0.82037 0.85611 26 11 H 1S 0.51067 0.59409 -0.38533 -0.45286 0.02224 27 12 C 1S 0.20062 -0.02597 0.42676 -0.10686 0.00101 28 1PX -0.02607 0.08721 -0.02198 0.00202 -0.00285 29 1PY -0.42675 0.02178 -0.69657 0.19482 0.00215 30 1PZ 0.10686 -0.00197 0.19482 0.01825 -0.01225 31 13 H 1S 0.00101 -0.00285 -0.00215 0.01225 0.06259 32 14 H 1S -0.00993 0.00837 -0.00795 -0.00161 -0.02176 26 27 28 29 30 26 11 H 1S 0.86508 27 12 C 1S -0.00993 1.08228 28 1PX 0.00837 0.04217 1.03811 29 1PY 0.00795 0.01951 0.03334 1.00236 30 1PZ 0.00161 -0.01436 0.01914 0.02148 1.13439 31 13 H 1S -0.02176 0.49970 0.17785 0.06831 -0.82036 32 14 H 1S 0.01463 0.51067 0.59418 0.38518 0.45287 31 32 31 13 H 1S 0.85611 32 14 H 1S 0.02224 0.86508 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX 0.00000 1.04217 3 1PY 0.00000 0.00000 0.99233 4 1PZ 0.00000 0.00000 0.00000 1.02861 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10379 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 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0.00000 0.00000 0.85856 19 7 H 1S 0.00000 0.00000 0.00000 0.86603 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86603 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08228 22 1PX 0.00000 1.03810 23 1PY 0.00000 0.00000 1.00238 24 1PZ 0.00000 0.00000 0.00000 1.13439 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85611 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86508 27 12 C 1S 0.00000 1.08228 28 1PX 0.00000 0.00000 1.03811 29 1PY 0.00000 0.00000 0.00000 1.00236 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13439 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85611 32 14 H 1S 0.00000 0.86508 Gross orbital populations: 1 1 1 C 1S 1.10379 2 1PX 1.04217 3 1PY 0.99233 4 1PZ 1.02861 5 2 C 1S 1.10379 6 1PX 1.04215 7 1PY 0.99234 8 1PZ 1.02861 9 3 C 1S 1.11358 10 1PX 0.97401 11 1PY 1.05066 12 1PZ 0.99193 13 4 C 1S 1.11357 14 1PX 0.97401 15 1PY 1.05066 16 1PZ 0.99193 17 5 H 1S 0.85856 18 6 H 1S 0.85856 19 7 H 1S 0.86603 20 8 H 1S 0.86603 21 9 C 1S 1.08228 22 1PX 1.03810 23 1PY 1.00238 24 1PZ 1.13439 25 10 H 1S 0.85611 26 11 H 1S 0.86508 27 12 C 1S 1.08228 28 1PX 1.03811 29 1PY 1.00236 30 1PZ 1.13439 31 13 H 1S 0.85611 32 14 H 1S 0.86508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130175 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858561 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858562 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866031 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866031 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856107 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865082 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856107 0.000000 14 H 0.000000 0.865082 Mulliken charges: 1 1 C -0.166891 2 C -0.166889 3 C -0.130174 4 C -0.130175 5 H 0.141439 6 H 0.141438 7 H 0.133969 8 H 0.133969 9 C -0.257153 10 H 0.143893 11 H 0.134918 12 C -0.257154 13 H 0.143893 14 H 0.134918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025452 2 C -0.025451 3 C 0.003794 4 C 0.003794 9 C 0.021657 12 C 0.021657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7491 Y= -0.0001 Z= 0.0000 Tot= 0.7491 N-N= 1.329190436013D+02 E-N=-2.263021189984D+02 KE=-1.967752617299D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075274 -1.083193 2 O -0.950882 -0.960609 3 O -0.947139 -0.948086 4 O -0.796301 -0.790548 5 O -0.758333 -0.750701 6 O -0.632476 -0.618386 7 O -0.606821 -0.625643 8 O -0.556631 -0.567460 9 O -0.531716 -0.461627 10 O -0.512129 -0.499131 11 O -0.486576 -0.475955 12 O -0.464970 -0.475880 13 O -0.429307 -0.414611 14 O -0.413644 -0.410229 15 O -0.411915 -0.412518 16 O -0.324057 -0.344186 17 V 0.021286 -0.265292 18 V 0.079919 -0.225150 19 V 0.146813 -0.177234 20 V 0.155020 -0.185447 21 V 0.170089 -0.185029 22 V 0.180744 -0.164179 23 V 0.201182 -0.229278 24 V 0.210949 -0.179884 25 V 0.212573 -0.223684 26 V 0.221133 -0.228043 27 V 0.224203 -0.210032 28 V 0.229517 -0.228228 29 V 0.232636 -0.219056 30 V 0.236210 -0.211561 31 V 0.241555 -0.159696 32 V 0.241741 -0.195392 Total kinetic energy from orbitals=-1.967752617299D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H8|EM2815|07-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,1.2474303868,0.7083448706,-0.1858114 144|C,1.2474699147,-0.7082820899,0.1857719166|C,0.0971065397,-1.396857 2795,0.2550554979|C,0.0970425287,1.3968526566,-0.2550787109|H,2.211622 3556,1.1624876955,-0.4006360176|H,2.21169327,-1.1623786543,0.400558397 3|H,0.0631955349,-2.4495576423,0.5228423867|H,0.0630823448,2.449558527 2,-0.5228332745|C,-1.2253163103,0.7664361117,0.0750522596|H,-1.4824958 334,1.038157177,1.1227932119|H,-2.0259661019,1.1983358298,-0.555460138 6|C,-1.2252938249,-0.7664916789,-0.0750069866|H,-1.4825177617,-1.03822 25627,-1.1227338771|H,-2.0258950329,-1.198420231,0.5555482898||Version =EM64W-G09RevD.01|State=1-A|HF=0.031047|RMSD=6.462e-009|RMSF=1.355e-00 4|Dipole=-0.2947225,-0.000002,0.0000175|PG=C01 [X(C6H8)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:20:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2474303868,0.7083448706,-0.1858114144 C,0,1.2474699147,-0.7082820899,0.1857719166 C,0,0.0971065397,-1.3968572795,0.2550554979 C,0,0.0970425287,1.3968526566,-0.2550787109 H,0,2.2116223556,1.1624876955,-0.4006360176 H,0,2.21169327,-1.1623786543,0.4005583973 H,0,0.0631955349,-2.4495576423,0.5228423867 H,0,0.0630823448,2.4495585272,-0.5228332745 C,0,-1.2253163103,0.7664361117,0.0750522596 H,0,-1.4824958334,1.038157177,1.1227932119 H,0,-2.0259661019,1.1983358298,-0.5554601386 C,0,-1.2252938249,-0.7664916789,-0.0750069866 H,0,-1.4825177617,-1.0382225627,-1.1227338771 H,0,-2.0258950329,-1.198420231,0.5555482898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4645 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3425 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3425 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5017 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5017 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1125 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1069 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5403 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1125 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1069 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6104 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.0101 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6104 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.0099 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.3795 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 122.4316 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.8663 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 115.6772 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 122.4313 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 121.8665 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 115.6773 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 107.9427 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.3611 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 113.352 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.8995 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5621 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4426 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 113.3518 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 107.9428 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.3612 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5622 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4426 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.8995 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 10.6958 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.1696 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.1681 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 10.9665 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.6939 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.5922 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.4497 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -178.5514 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.696 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.5898 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.446 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -178.5522 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -23.5652 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 97.9786 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -146.7235 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 158.2083 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -80.2478 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 35.05 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 97.9763 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -146.726 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -23.5677 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -80.246 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 35.0518 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 158.2101 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 32.8594 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -87.7726 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 156.5218 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -87.7727 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 151.5953 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 35.8897 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 156.5219 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 35.8899 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -79.8157 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 1.247430 0.708345 -0.185811 2 6 0 1.247470 -0.708282 0.185772 3 6 0 0.097107 -1.396857 0.255055 4 6 0 0.097043 1.396853 -0.255079 5 1 0 2.211622 1.162488 -0.400636 6 1 0 2.211693 -1.162379 0.400558 7 1 0 0.063196 -2.449558 0.522842 8 1 0 0.063082 2.449559 -0.522833 9 6 0 -1.225316 0.766436 0.075052 10 1 0 -1.482496 1.038157 1.122793 11 1 0 -2.025966 1.198336 -0.555460 12 6 0 -1.225294 -0.766492 -0.075007 13 1 0 -1.482518 -1.038223 -1.122734 14 1 0 -2.025895 -1.198420 0.555548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464550 0.000000 3 C 2.439157 1.342487 0.000000 4 C 1.342473 2.439144 2.839904 0.000000 5 H 1.087227 2.184775 3.383985 2.132501 0.000000 6 H 2.184774 1.087227 2.132517 3.383973 2.459048 7 H 3.446295 2.132642 1.086756 3.924434 4.302955 8 H 2.132625 3.446281 3.924434 1.086755 2.507530 9 C 2.487147 2.881271 2.541858 1.501681 3.492232 10 H 3.045278 3.373540 3.029424 2.126531 3.997850 11 H 3.330444 3.860052 3.449551 2.153324 4.240567 12 C 2.881282 2.487158 1.501681 2.541861 3.954667 13 H 3.373565 3.045305 2.126531 3.029427 4.360186 14 H 3.860055 3.330449 2.153325 3.449554 4.944161 6 7 8 9 10 6 H 0.000000 7 H 2.507554 0.000000 8 H 4.302938 5.009469 0.000000 9 C 3.954657 3.493336 2.202349 0.000000 10 H 4.360162 3.861769 2.662509 1.112535 0.000000 11 H 4.944158 4.339869 2.435312 1.106853 1.771313 12 C 3.492244 2.202349 3.493342 1.540255 2.181201 13 H 3.997878 2.662521 3.861784 2.181201 3.058389 14 H 4.240575 2.435306 4.339871 2.175423 2.370512 11 12 13 14 11 H 0.000000 12 C 2.175421 0.000000 13 H 2.370512 1.112535 0.000000 14 H 2.641738 1.106853 1.771314 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271098 -0.727656 -0.080760 2 6 0 -1.270922 0.727959 0.080767 3 6 0 -0.120458 1.419119 0.049118 4 6 0 -0.120811 -1.419084 -0.049137 5 1 0 -2.235363 -1.208079 -0.227213 6 1 0 -2.235073 1.208615 0.227216 7 1 0 -0.086387 2.499574 0.160900 8 1 0 -0.087011 -2.499549 -0.160887 9 6 0 1.201649 -0.747539 0.185745 10 1 0 1.458827 -0.863972 1.261867 11 1 0 2.002215 -1.266692 -0.375234 12 6 0 1.201841 0.747247 -0.185740 13 1 0 1.459067 0.863617 -1.261857 14 1 0 2.002526 1.266201 0.375254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834308 5.0103546 2.6473485 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402027700566 -1.375069784033 -0.152614811036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.401694960764 1.375643914953 0.152627549300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.227632593498 2.681747148675 0.092819402788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.228300365359 -2.681679804762 -0.092855245652 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.224223403951 -2.282939265951 -0.429371005098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.223676065977 2.283950576153 0.429375893556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.163247867519 4.723510172518 0.304056342541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.164427133031 -4.723463038204 -0.304032019847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.270787903715 -1.412643270784 0.351007149167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 2.756782819291 -1.632671256880 2.384582249138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 3.783638204114 -2.393701611316 -0.709088791878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.271149683844 1.412092120734 -0.350998497166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.757236422291 1.631999845546 -2.384563531985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.784225220547 2.392772629433 0.709127579166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9190436013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Cyclohexadiene Minimum PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310469687927E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.20D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.37D-05 Max=4.04D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.02D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.23D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.16D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.67D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.14D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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) Virtual (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 -- -1.07527 -0.95088 -0.94714 -0.79630 -0.75833 Alpha occ. eigenvalues -- -0.63248 -0.60682 -0.55663 -0.53172 -0.51213 Alpha occ. eigenvalues -- -0.48658 -0.46497 -0.42931 -0.41364 -0.41192 Alpha occ. eigenvalues -- -0.32406 Alpha virt. eigenvalues -- 0.02129 0.07992 0.14681 0.15502 0.17009 Alpha virt. eigenvalues -- 0.18074 0.20118 0.21095 0.21257 0.22113 Alpha virt. eigenvalues -- 0.22420 0.22952 0.23264 0.23621 0.24155 Alpha virt. eigenvalues -- 0.24174 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07527 -0.95088 -0.94714 -0.79630 -0.75833 1 1 C 1S 0.34906 0.41138 -0.26838 -0.28013 -0.21031 2 1PX 0.12159 -0.01916 -0.11014 0.00448 0.23625 3 1PY 0.04468 0.07121 0.18269 0.17518 -0.24208 4 1PZ 0.01272 0.00815 0.00244 0.03002 -0.01018 5 2 C 1S 0.34905 0.41110 0.26882 0.28014 -0.21030 6 1PX 0.12157 -0.01929 0.11017 -0.00444 0.23631 7 1PY -0.04471 -0.07140 0.18259 0.17517 0.24203 8 1PZ -0.01272 -0.00815 0.00243 0.03001 0.01018 9 3 C 1S 0.36459 0.07066 0.47020 0.02823 0.36316 10 1PX -0.00551 -0.23043 -0.03376 -0.31083 0.01526 11 1PY -0.12130 -0.02924 -0.00393 -0.01211 0.14844 12 1PZ -0.01148 0.01598 -0.00730 0.05022 0.01085 13 4 C 1S 0.36461 0.07114 -0.47012 -0.02824 0.36315 14 1PX -0.00549 -0.23046 0.03352 0.31083 0.01523 15 1PY 0.12130 0.02930 -0.00390 -0.01218 -0.14844 16 1PZ 0.01149 -0.01597 -0.00733 0.05022 -0.01085 17 5 H 1S 0.10381 0.18183 -0.11453 -0.17481 -0.15784 18 6 H 1S 0.10380 0.18171 0.11472 0.17482 -0.15784 19 7 H 1S 0.11479 0.01524 0.21442 0.00151 0.25561 20 8 H 1S 0.11479 0.01545 -0.21441 -0.00152 0.25560 21 9 C 1S 0.37250 -0.39195 -0.23010 0.36224 -0.14257 22 1PX -0.08402 -0.07821 0.08282 0.03392 -0.18515 23 1PY 0.05432 -0.07262 0.14045 -0.19044 -0.16081 24 1PZ -0.02406 0.01466 0.00015 0.05646 -0.00514 25 10 H 1S 0.14664 -0.17392 -0.10010 0.20712 -0.08248 26 11 H 1S 0.13641 -0.19301 -0.10746 0.21106 -0.09718 27 12 C 1S 0.37250 -0.39218 0.22972 -0.36224 -0.14258 28 1PX -0.08403 -0.07811 -0.08287 -0.03397 -0.18511 29 1PY -0.05430 0.07250 0.14054 -0.19044 0.16085 30 1PZ 0.02405 -0.01466 0.00014 0.05646 0.00514 31 13 H 1S 0.14663 -0.17402 0.09993 -0.20712 -0.08248 32 14 H 1S 0.13641 -0.19312 0.10727 -0.21106 -0.09718 6 7 8 9 10 O O O O O Eigenvalues -- -0.63248 -0.60682 -0.55663 -0.53172 -0.51213 1 1 C 1S -0.04106 0.20917 -0.11566 0.00196 0.03966 2 1PX 0.32146 -0.14051 0.16174 -0.22049 0.29751 3 1PY 0.18819 -0.10379 0.03911 0.33101 0.01672 4 1PZ 0.03541 0.02572 0.15495 0.04192 0.04532 5 2 C 1S -0.04106 -0.20917 0.11566 0.00196 -0.03966 6 1PX 0.32141 0.14049 -0.16173 -0.22057 -0.29749 7 1PY -0.18826 -0.10383 0.03915 -0.33096 0.01678 8 1PZ -0.03541 0.02572 0.15495 -0.04190 0.04533 9 3 C 1S -0.03064 0.20386 -0.12619 0.02734 -0.06111 10 1PX 0.01816 0.12310 0.03458 0.40106 0.02316 11 1PY -0.34710 0.17825 -0.07023 0.04394 0.46608 12 1PZ -0.03116 0.10302 0.16505 -0.08034 0.03278 13 4 C 1S -0.03064 -0.20387 0.12618 0.02734 0.06111 14 1PX 0.01825 -0.12306 -0.03460 0.40105 -0.02306 15 1PY 0.34710 0.17829 -0.07022 -0.04402 0.46608 16 1PZ 0.03116 0.10302 0.16505 0.08034 0.03277 17 5 H 1S -0.26167 0.21521 -0.18751 0.03723 -0.18047 18 6 H 1S -0.26167 -0.21521 0.18750 0.03724 0.18045 19 7 H 1S -0.24137 0.23271 -0.10318 0.05366 0.31624 20 8 H 1S -0.24137 -0.23272 0.10318 0.05365 -0.31624 21 9 C 1S -0.01656 0.15889 -0.09255 -0.00272 0.04643 22 1PX -0.23766 0.13128 -0.17459 -0.27987 -0.16774 23 1PY 0.14471 0.01488 0.13049 -0.28208 -0.01845 24 1PZ -0.01267 0.31042 0.38879 0.05249 -0.11804 25 10 H 1S -0.06540 0.29257 0.17940 0.00845 -0.08711 26 11 H 1S -0.16350 0.02888 -0.31687 -0.07129 -0.01681 27 12 C 1S -0.01656 -0.15889 0.09255 -0.00272 -0.04644 28 1PX -0.23769 -0.13128 0.17462 -0.27979 0.16777 29 1PY -0.14465 0.01490 0.13045 0.28215 -0.01848 30 1PZ 0.01266 0.31042 0.38880 -0.05249 -0.11803 31 13 H 1S -0.06540 -0.29257 -0.17940 0.00845 0.08711 32 14 H 1S -0.16349 -0.02888 0.31687 -0.07129 0.01683 11 12 13 14 15 O O O O O Eigenvalues -- -0.48658 -0.46497 -0.42931 -0.41364 -0.41192 1 1 C 1S -0.06575 0.00477 -0.03296 -0.01171 0.01106 2 1PX -0.23812 -0.01058 0.29579 -0.02745 -0.07494 3 1PY -0.27283 0.14471 -0.01448 -0.32643 -0.06686 4 1PZ -0.05066 -0.08837 0.02141 -0.06180 0.54116 5 2 C 1S -0.06575 0.00477 0.03296 -0.01170 -0.01107 6 1PX -0.23808 -0.01061 -0.29579 -0.02742 0.07491 7 1PY 0.27288 -0.14471 -0.01441 0.32649 -0.06662 8 1PZ 0.05066 0.08836 0.02141 0.06139 0.54120 9 3 C 1S 0.01128 0.02663 0.02600 0.00321 0.02376 10 1PX 0.09264 0.09975 0.36435 0.05698 0.03255 11 1PY -0.03112 0.04014 -0.08561 -0.30988 -0.05820 12 1PZ 0.00156 0.22091 -0.07351 0.00254 0.37200 13 4 C 1S 0.01128 0.02664 -0.02600 0.00323 -0.02377 14 1PX 0.09264 0.09975 -0.36437 0.05709 -0.03253 15 1PY 0.03112 -0.04016 -0.08552 0.30991 -0.05795 16 1PZ -0.00156 -0.22091 -0.07351 -0.00282 0.37201 17 5 H 1S 0.22460 -0.02991 -0.24252 0.14804 0.02754 18 6 H 1S 0.22462 -0.02992 0.24252 0.14805 -0.02743 19 7 H 1S -0.01817 0.07168 -0.05349 -0.27204 -0.00096 20 8 H 1S -0.01819 0.07168 0.05348 -0.27205 0.00075 21 9 C 1S 0.08624 0.00610 -0.01226 0.00240 -0.01473 22 1PX -0.30850 0.02496 0.38971 -0.05541 0.04440 23 1PY 0.36704 0.09294 0.02986 -0.38097 -0.04445 24 1PZ -0.04468 -0.48262 0.01767 -0.11247 -0.15239 25 10 H 1S -0.06990 -0.36263 0.07702 -0.06883 -0.11910 26 11 H 1S -0.23938 0.17405 0.20918 0.16692 0.10617 27 12 C 1S 0.08624 0.00610 0.01226 0.00239 0.01473 28 1PX -0.30859 0.02494 -0.38970 -0.05528 -0.04445 29 1PY -0.36696 -0.09294 0.02996 0.38102 -0.04416 30 1PZ 0.04468 0.48262 0.01768 0.11258 -0.15229 31 13 H 1S -0.06990 -0.36263 -0.07703 -0.06892 0.11903 32 14 H 1S -0.23937 0.17405 -0.20917 0.16701 -0.10604 16 17 18 19 20 O V V V V Eigenvalues -- -0.32406 0.02129 0.07992 0.14681 0.15502 1 1 C 1S 0.00151 -0.00107 -0.00034 0.04325 -0.01212 2 1PX 0.03046 0.04227 -0.05717 -0.01165 0.11604 3 1PY 0.04749 0.04462 -0.05976 0.20468 -0.01887 4 1PZ -0.41930 -0.41472 0.54849 0.00409 0.02025 5 2 C 1S 0.00151 0.00107 -0.00035 -0.04324 -0.01212 6 1PX 0.03045 -0.04226 -0.05715 0.01171 0.11604 7 1PY -0.04750 0.04463 0.05977 0.20468 0.01884 8 1PZ 0.41932 -0.41474 -0.54848 0.00409 -0.02025 9 3 C 1S -0.01028 -0.00181 0.00824 -0.08887 0.18826 10 1PX 0.04722 0.06817 0.02735 -0.11971 0.39931 11 1PY -0.04361 -0.05738 -0.04936 0.16495 -0.15516 12 1PZ 0.50392 0.54958 0.42501 0.07104 -0.04869 13 4 C 1S -0.01027 0.00180 0.00825 0.08887 0.18826 14 1PX 0.04722 -0.06818 0.02737 0.11976 0.39936 15 1PY 0.04360 -0.05736 0.04935 0.16492 0.15506 16 1PZ -0.50391 0.54957 -0.42503 0.07104 0.04869 17 5 H 1S 0.01093 -0.01371 -0.01832 0.07502 0.16280 18 6 H 1S 0.01093 0.01371 -0.01831 -0.07502 0.16279 19 7 H 1S 0.00306 0.00778 -0.00699 -0.15711 -0.00682 20 8 H 1S 0.00306 -0.00777 -0.00699 0.15712 -0.00682 21 9 C 1S -0.01290 -0.02413 -0.00923 0.11175 -0.13868 22 1PX -0.01445 0.00086 -0.00355 0.12556 0.41362 23 1PY -0.04067 -0.04892 -0.02011 0.57386 0.12575 24 1PZ 0.16649 -0.01301 0.00306 -0.07717 0.07936 25 10 H 1S 0.16008 -0.08558 0.07698 0.01951 -0.06981 26 11 H 1S -0.08554 0.05939 -0.04014 0.08593 -0.14297 27 12 C 1S -0.01289 0.02414 -0.00923 -0.11175 -0.13868 28 1PX -0.01444 -0.00088 -0.00355 -0.12541 0.41358 29 1PY 0.04067 -0.04892 0.02012 0.57389 -0.12586 30 1PZ -0.16649 -0.01301 -0.00306 -0.07717 -0.07935 31 13 H 1S 0.16008 0.08558 0.07697 -0.01951 -0.06981 32 14 H 1S -0.08555 -0.05939 -0.04014 -0.08593 -0.14297 21 22 23 24 25 V V V V V Eigenvalues -- 0.17009 0.18074 0.20118 0.21095 0.21257 1 1 C 1S 0.18577 0.15613 -0.06341 0.16840 -0.05267 2 1PX 0.05173 -0.11376 -0.06097 0.32552 0.28786 3 1PY 0.35172 0.42489 -0.02587 -0.10206 0.00675 4 1PZ 0.05447 0.03699 0.01389 0.01654 0.05741 5 2 C 1S -0.18578 -0.15613 0.06341 0.16848 -0.05261 6 1PX -0.05165 0.11386 0.06096 0.32558 0.28788 7 1PY 0.35173 0.42487 -0.02588 0.10201 -0.00680 8 1PZ 0.05448 0.03699 0.01388 -0.01655 -0.05740 9 3 C 1S -0.10623 0.13900 0.01542 -0.23977 -0.27810 10 1PX -0.18822 0.33374 0.09230 0.13966 0.06748 11 1PY 0.14790 0.02710 0.02019 0.29933 -0.08097 12 1PZ 0.00216 -0.02523 -0.07175 -0.00305 0.01947 13 4 C 1S 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1.11357 14 1PX 0.00000 0.00000 0.00000 0.97401 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05066 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99193 17 5 H 1S 0.00000 0.85856 18 6 H 1S 0.00000 0.00000 0.85856 19 7 H 1S 0.00000 0.00000 0.00000 0.86603 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86603 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08228 22 1PX 0.00000 1.03810 23 1PY 0.00000 0.00000 1.00238 24 1PZ 0.00000 0.00000 0.00000 1.13439 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85611 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86508 27 12 C 1S 0.00000 1.08228 28 1PX 0.00000 0.00000 1.03811 29 1PY 0.00000 0.00000 0.00000 1.00236 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13439 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85611 32 14 H 1S 0.00000 0.86508 Gross orbital populations: 1 1 1 C 1S 1.10379 2 1PX 1.04217 3 1PY 0.99233 4 1PZ 1.02861 5 2 C 1S 1.10379 6 1PX 1.04215 7 1PY 0.99234 8 1PZ 1.02861 9 3 C 1S 1.11358 10 1PX 0.97401 11 1PY 1.05066 12 1PZ 0.99193 13 4 C 1S 1.11357 14 1PX 0.97401 15 1PY 1.05066 16 1PZ 0.99193 17 5 H 1S 0.85856 18 6 H 1S 0.85856 19 7 H 1S 0.86603 20 8 H 1S 0.86603 21 9 C 1S 1.08228 22 1PX 1.03810 23 1PY 1.00238 24 1PZ 1.13439 25 10 H 1S 0.85611 26 11 H 1S 0.86508 27 12 C 1S 1.08228 28 1PX 1.03811 29 1PY 1.00236 30 1PZ 1.13439 31 13 H 1S 0.85611 32 14 H 1S 0.86508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130175 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858561 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858562 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866031 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866031 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856107 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865082 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856107 0.000000 14 H 0.000000 0.865082 Mulliken charges: 1 1 C -0.166891 2 C -0.166889 3 C -0.130174 4 C -0.130175 5 H 0.141439 6 H 0.141438 7 H 0.133969 8 H 0.133969 9 C -0.257153 10 H 0.143893 11 H 0.134918 12 C -0.257154 13 H 0.143893 14 H 0.134918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025452 2 C -0.025451 3 C 0.003794 4 C 0.003794 9 C 0.021657 12 C 0.021657 APT charges: 1 1 C -0.193153 2 C -0.193153 3 C -0.114511 4 C -0.114511 5 H 0.161444 6 H 0.161443 7 H 0.156731 8 H 0.156730 9 C -0.292255 10 H 0.141430 11 H 0.140316 12 C -0.292258 13 H 0.141431 14 H 0.140317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031709 2 C -0.031710 3 C 0.042220 4 C 0.042219 9 C -0.010509 12 C -0.010510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7491 Y= -0.0001 Z= 0.0000 Tot= 0.7491 N-N= 1.329190436013D+02 E-N=-2.263021189985D+02 KE=-1.967752617386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075274 -1.083193 2 O -0.950882 -0.960609 3 O -0.947139 -0.948086 4 O -0.796301 -0.790548 5 O -0.758333 -0.750701 6 O -0.632476 -0.618386 7 O -0.606821 -0.625643 8 O -0.556631 -0.567460 9 O -0.531716 -0.461627 10 O -0.512129 -0.499131 11 O -0.486576 -0.475955 12 O -0.464970 -0.475880 13 O -0.429307 -0.414611 14 O -0.413644 -0.410229 15 O -0.411915 -0.412518 16 O -0.324057 -0.344186 17 V 0.021286 -0.265292 18 V 0.079919 -0.225150 19 V 0.146813 -0.177234 20 V 0.155020 -0.185447 21 V 0.170089 -0.185029 22 V 0.180744 -0.164179 23 V 0.201182 -0.229278 24 V 0.210949 -0.179884 25 V 0.212573 -0.223684 26 V 0.221133 -0.228043 27 V 0.224203 -0.210032 28 V 0.229517 -0.228228 29 V 0.232636 -0.219056 30 V 0.236210 -0.211561 31 V 0.241555 -0.159696 32 V 0.241741 -0.195392 Total kinetic energy from orbitals=-1.967752617386D+01 Exact polarizability: 58.316 0.000 57.155 0.000 0.099 20.340 Approx polarizability: 45.754 0.000 38.550 0.000 0.678 13.682 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 --- -7.1599 -3.4563 -2.1256 0.0023 0.0585 0.2279 Low frequencies --- 120.6855 268.5838 438.1160 Diagonal vibrational polarizability: 2.9373780 2.0027921 7.3863587 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 -- 120.6854 268.5830 438.1159 Red. masses -- 1.7167 2.1095 1.9535 Frc consts -- 0.0147 0.0897 0.2209 IR Inten -- 0.4887 0.3597 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 2 6 0.02 -0.01 0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 4 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 5 1 0.03 0.03 -0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 6 1 0.03 -0.03 0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 7 1 0.05 -0.02 0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 8 1 0.05 0.02 -0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 9 6 -0.03 0.04 0.14 -0.03 0.00 0.05 0.00 0.01 0.00 10 1 -0.28 0.25 0.22 -0.29 0.03 0.12 -0.21 0.04 0.06 11 1 0.12 -0.04 0.42 0.10 0.00 0.26 0.12 0.01 0.18 12 6 -0.03 -0.04 -0.14 0.03 0.00 0.05 0.00 -0.01 0.00 13 1 -0.28 -0.25 -0.22 0.29 0.03 0.12 -0.21 -0.04 -0.06 14 1 0.12 0.04 -0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.6928 550.5053 711.6329 Red. masses -- 3.7145 5.9274 1.3286 Frc consts -- 0.5334 1.0584 0.3964 IR Inten -- 7.3932 0.4976 88.1642 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 0.22 -0.03 0.01 0.07 0.05 -0.01 2 6 -0.15 0.14 0.02 0.22 0.03 -0.01 -0.07 0.05 -0.01 3 6 -0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 -0.03 -0.01 4 6 0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 -0.03 -0.01 5 1 0.20 0.06 -0.10 0.09 0.19 0.07 0.06 -0.01 0.26 6 1 -0.20 0.06 -0.10 0.09 -0.19 -0.07 -0.06 -0.01 0.26 7 1 0.05 0.06 -0.26 -0.06 0.36 -0.12 0.08 -0.07 0.36 8 1 -0.05 0.06 -0.26 -0.06 -0.36 0.12 -0.08 -0.07 0.36 9 6 0.17 -0.17 0.06 -0.19 -0.05 -0.04 0.01 -0.03 -0.06 10 1 0.34 -0.31 -0.02 -0.23 -0.01 -0.02 -0.30 0.19 0.07 11 1 0.13 -0.05 -0.12 -0.05 0.15 -0.02 0.19 -0.09 0.30 12 6 -0.17 -0.17 0.06 -0.19 0.05 0.04 -0.01 -0.03 -0.06 13 1 -0.34 -0.31 -0.02 -0.23 0.01 0.02 0.30 0.19 0.07 14 1 -0.13 -0.05 -0.12 -0.05 -0.15 0.02 -0.19 -0.09 0.30 7 8 9 A A A Frequencies -- 794.8239 824.5832 897.8887 Red. masses -- 1.4087 1.2476 3.1106 Frc consts -- 0.5243 0.4998 1.4775 IR Inten -- 38.2213 1.2199 2.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 2 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 3 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 4 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 5 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 6 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 7 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 8 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 9 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 10 1 -0.11 0.26 0.00 0.22 -0.01 -0.02 -0.09 0.23 0.06 11 1 0.01 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 12 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 13 1 0.11 0.26 0.00 0.22 0.01 0.02 0.09 0.23 0.06 14 1 -0.01 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.2867 952.7908 977.9824 Red. masses -- 1.3634 1.6726 2.3202 Frc consts -- 0.7239 0.8946 1.3075 IR Inten -- 0.9381 0.9918 6.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 0.03 0.02 -0.12 0.03 -0.01 0.10 2 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 0.03 0.01 -0.10 3 6 0.01 -0.02 0.09 0.02 -0.03 0.00 0.07 -0.08 0.06 4 6 -0.01 -0.02 0.09 0.02 0.03 0.00 0.07 0.08 -0.06 5 1 -0.03 -0.06 0.43 -0.02 -0.07 0.57 0.13 -0.05 -0.39 6 1 0.03 -0.06 0.43 -0.02 0.07 -0.57 0.13 0.05 0.39 7 1 -0.03 0.04 -0.50 0.12 -0.04 0.03 0.26 -0.05 -0.30 8 1 0.03 0.04 -0.50 0.12 0.04 -0.03 0.26 0.05 0.30 9 6 0.00 0.00 -0.01 -0.07 0.06 0.06 -0.13 0.13 -0.01 10 1 0.04 0.17 0.00 0.21 0.00 -0.02 0.00 0.00 -0.04 11 1 -0.03 -0.09 0.04 -0.19 0.09 -0.19 -0.12 0.25 -0.18 12 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 -0.13 -0.13 0.01 13 1 -0.04 0.17 0.00 0.21 0.00 0.02 0.00 0.00 0.04 14 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 -0.12 -0.25 0.18 13 14 15 A A A Frequencies -- 1034.3064 1045.2578 1076.2959 Red. masses -- 2.1999 1.7717 2.4780 Frc consts -- 1.3866 1.1405 1.6913 IR Inten -- 1.5304 13.7813 1.8336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 2 6 -0.01 -0.01 -0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 3 6 -0.02 0.03 0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 4 6 -0.02 -0.03 -0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 5 1 -0.05 0.11 -0.08 -0.22 0.35 0.02 0.08 0.23 0.01 6 1 -0.05 -0.11 0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 7 1 -0.22 0.08 -0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 8 1 -0.22 -0.08 0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 9 6 0.04 -0.06 0.16 0.12 0.03 0.01 -0.06 -0.04 -0.01 10 1 0.39 -0.09 0.01 0.09 0.08 0.01 -0.15 -0.05 0.02 11 1 -0.22 -0.15 -0.16 0.34 0.37 0.05 -0.09 -0.08 -0.01 12 6 0.04 0.06 -0.16 -0.12 0.03 0.01 -0.06 0.04 0.01 13 1 0.39 0.09 -0.01 -0.09 0.08 0.01 -0.15 0.05 -0.02 14 1 -0.22 0.15 0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.2244 1146.8575 1174.1989 Red. masses -- 1.1563 1.1388 1.2064 Frc consts -- 0.8733 0.8825 0.9800 IR Inten -- 5.3794 2.0516 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 0.01 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 -0.02 -0.06 0.01 0.00 0.02 -0.04 -0.01 0.00 5 1 -0.05 0.08 0.02 0.05 -0.13 -0.01 -0.28 0.57 0.03 6 1 0.05 0.08 0.02 0.05 0.13 0.01 -0.28 -0.57 -0.03 7 1 0.04 -0.03 0.11 -0.10 0.00 0.01 0.09 -0.01 0.00 8 1 -0.04 -0.03 0.11 -0.10 0.00 -0.01 0.09 0.01 0.00 9 6 0.02 0.00 0.05 0.00 -0.04 0.06 0.04 0.07 0.00 10 1 0.34 0.48 0.01 -0.11 -0.44 0.03 0.05 -0.03 -0.01 11 1 -0.21 -0.29 -0.02 0.24 0.44 -0.04 0.14 0.22 0.01 12 6 -0.02 0.00 0.05 0.00 0.04 -0.06 0.04 -0.07 0.00 13 1 -0.34 0.48 0.01 -0.11 0.44 -0.03 0.05 0.03 0.01 14 1 0.21 -0.29 -0.02 0.24 -0.44 0.04 0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.4243 1210.6910 1262.5221 Red. masses -- 1.0215 1.0496 1.1153 Frc consts -- 0.8702 0.9064 1.0474 IR Inten -- 1.1159 3.3364 16.8928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 5 1 -0.16 0.33 0.03 0.06 -0.14 -0.01 0.01 -0.02 0.00 6 1 0.16 0.33 0.03 0.06 0.14 0.01 -0.01 -0.02 0.00 7 1 -0.57 0.01 0.05 -0.32 0.03 0.02 0.04 -0.01 0.00 8 1 0.57 0.01 0.05 -0.32 -0.03 -0.02 -0.04 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 0.03 -0.02 10 1 -0.03 -0.10 -0.01 0.28 0.39 -0.05 0.43 -0.21 -0.15 11 1 -0.05 -0.14 0.04 0.21 0.30 0.02 0.20 -0.10 0.43 12 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.03 -0.02 13 1 0.03 -0.10 -0.01 0.28 -0.39 0.05 -0.43 -0.21 -0.15 14 1 0.05 -0.14 0.04 0.21 -0.30 -0.02 -0.20 -0.10 0.43 22 23 24 A A A Frequencies -- 1266.2485 1302.1803 1311.4957 Red. masses -- 1.1002 2.5261 1.2955 Frc consts -- 1.0394 2.5237 1.3129 IR Inten -- 36.0246 11.0016 0.8887 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 0.03 -0.06 -0.01 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.01 3 6 0.00 0.00 0.00 -0.04 0.07 0.00 -0.08 0.02 0.02 4 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.08 0.02 0.02 5 1 -0.02 0.03 0.00 0.12 -0.23 -0.03 -0.20 0.41 0.03 6 1 -0.02 -0.03 0.00 0.12 0.23 0.03 0.20 0.41 0.03 7 1 0.00 0.00 0.00 -0.41 0.06 0.06 0.40 0.00 -0.05 8 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 -0.40 0.00 -0.05 9 6 0.05 -0.03 0.02 0.10 0.23 0.00 0.01 0.04 -0.01 10 1 -0.36 0.30 0.14 -0.21 -0.28 0.03 -0.11 -0.19 0.01 11 1 -0.15 0.19 -0.44 -0.18 -0.17 -0.08 -0.14 -0.21 0.01 12 6 0.05 0.03 -0.02 0.10 -0.23 0.00 -0.01 0.04 -0.01 13 1 -0.36 -0.30 -0.14 -0.21 0.28 -0.03 0.11 -0.19 0.01 14 1 -0.15 -0.19 0.44 -0.18 0.17 0.08 0.14 -0.21 0.01 25 26 27 A A A Frequencies -- 1353.4799 1376.5537 1754.4322 Red. masses -- 1.9388 2.4351 9.2192 Frc consts -- 2.0926 2.7187 16.7192 IR Inten -- 16.7843 1.5556 4.8027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 4 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 5 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 6 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 7 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 8 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 9 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 10 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 11 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 12 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 13 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 14 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 28 29 30 A A A Frequencies -- 1775.8706 2657.1831 2675.7895 Red. masses -- 9.0342 1.0773 1.0880 Frc consts -- 16.7866 4.4815 4.5897 IR Inten -- 3.3404 1.5196 79.5415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 8 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 -0.05 0.00 0.00 0.01 -0.01 -0.05 -0.02 0.01 0.06 10 1 -0.05 -0.05 0.03 0.16 -0.06 0.54 -0.15 0.07 -0.50 11 1 -0.08 -0.09 -0.07 -0.32 0.20 0.19 0.35 -0.22 -0.21 12 6 0.05 0.00 0.00 0.01 0.01 0.05 0.02 0.01 0.06 13 1 0.05 -0.05 0.03 0.16 0.06 -0.54 0.15 0.07 -0.50 14 1 0.08 -0.09 -0.07 -0.32 -0.20 -0.19 -0.35 -0.22 -0.21 31 32 33 A A A Frequencies -- 2737.2896 2738.4503 2748.5580 Red. masses -- 1.0521 1.0460 1.0691 Frc consts -- 4.6447 4.6217 4.7587 IR Inten -- 15.6072 55.2405 77.4103 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 0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 4 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.38 -0.18 -0.06 6 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.38 -0.18 -0.06 7 1 0.00 0.06 0.01 0.00 0.08 0.01 0.02 0.56 0.06 8 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 0.56 0.06 9 6 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 10 1 0.10 -0.04 0.45 -0.09 0.04 -0.42 0.00 0.00 -0.02 11 1 0.38 -0.24 -0.27 -0.40 0.26 0.29 -0.04 0.03 0.03 12 6 0.03 0.03 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 13 1 -0.10 -0.04 0.45 -0.09 -0.04 0.41 0.00 0.00 -0.02 14 1 -0.38 -0.24 -0.27 -0.40 -0.26 -0.29 0.04 0.03 0.03 34 35 36 A A A Frequencies -- 2752.1564 2759.9876 2769.1476 Red. masses -- 1.0688 1.0741 1.0814 Frc consts -- 4.7697 4.8207 4.8856 IR Inten -- 71.9444 96.2115 66.2918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.01 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 3 6 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 -0.01 0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 1 0.32 0.16 0.05 0.50 0.24 0.08 0.54 0.26 0.08 6 1 0.32 -0.16 -0.05 -0.50 0.24 0.08 0.54 -0.26 -0.08 7 1 0.03 0.60 0.06 0.02 0.42 0.04 -0.01 -0.35 -0.04 8 1 0.02 -0.60 -0.06 -0.02 0.42 0.04 -0.01 0.35 0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 11 1 0.04 -0.02 -0.03 -0.03 0.02 0.02 -0.05 0.03 0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 14 1 0.04 0.02 0.03 0.03 0.02 0.02 -0.05 -0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02425 360.20229 681.71653 X 1.00000 -0.00014 0.00000 Y 0.00014 1.00000 0.00137 Z 0.00000 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24397 0.24046 0.12705 Rotational constants (GHZ): 5.08343 5.01035 2.64735 Zero-point vibrational energy 300526.9 (Joules/Mol) 71.82765 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.64 386.43 630.35 710.31 792.05 (Kelvin) 1023.88 1143.57 1186.39 1291.86 1365.81 1370.85 1407.10 1488.13 1503.89 1548.55 1629.02 1650.07 1689.41 1730.02 1741.91 1816.49 1821.85 1873.54 1886.95 1947.35 1980.55 2524.23 2555.08 3823.09 3849.86 3938.34 3940.01 3954.56 3959.73 3971.00 3984.18 Zero-point correction= 0.114465 (Hartree/Particle) Thermal correction to Energy= 0.119842 Thermal correction to Enthalpy= 0.120786 Thermal correction to Gibbs Free Energy= 0.085836 Sum of electronic and zero-point Energies= 0.145512 Sum of electronic and thermal Energies= 0.150889 Sum of electronic and thermal Enthalpies= 0.151833 Sum of electronic and thermal Free Energies= 0.116883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.202 20.280 73.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.969 Vibrational 73.424 14.318 8.534 Vibration 1 0.609 1.932 3.089 Vibration 2 0.673 1.731 1.605 Vibration 3 0.798 1.387 0.833 Vibration 4 0.849 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.329877D-39 -39.481649 -90.909855 Total V=0 0.147340D+14 13.168322 30.321181 Vib (Bot) 0.110841D-51 -51.955299 -119.631497 Vib (Bot) 1 0.169304D+01 0.228667 0.526525 Vib (Bot) 2 0.720079D+00 -0.142620 -0.328395 Vib (Bot) 3 0.395170D+00 -0.403216 -0.928440 Vib (Bot) 4 0.334765D+00 -0.475260 -1.094328 Vib (Bot) 5 0.284932D+00 -0.545259 -1.255506 Vib (V=0) 0.495075D+01 0.694671 1.599540 Vib (V=0) 1 0.226533D+01 0.355131 0.817719 Vib (V=0) 2 0.137665D+01 0.138823 0.319652 Vib (V=0) 3 0.113731D+01 0.055877 0.128662 Vib (V=0) 4 0.110172D+01 0.042071 0.096873 Vib (V=0) 5 0.107549D+01 0.031605 0.072774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105694D+06 5.024051 11.568304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115866 0.000251709 -0.000057162 2 6 -0.000129665 -0.000263036 0.000055504 3 6 0.000248567 0.000169178 0.000025153 4 6 0.000234132 -0.000158548 -0.000020018 5 1 -0.000007859 -0.000037053 -0.000000274 6 1 -0.000009589 0.000036869 0.000000774 7 1 0.000045793 -0.000031173 -0.000012207 8 1 0.000044414 0.000032128 0.000009709 9 6 -0.000015356 0.000129131 0.000346900 10 1 0.000010583 -0.000056005 -0.000170226 11 1 -0.000151213 0.000064228 -0.000117816 12 6 -0.000013483 -0.000129282 -0.000347990 13 1 0.000010404 0.000056013 0.000170012 14 1 -0.000150863 -0.000064157 0.000117640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347990 RMS 0.000135483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201557 RMS 0.000067854 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 --- 0.00099 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02718 0.03326 0.03352 0.03563 Eigenvalues --- 0.03947 0.07340 0.07926 0.07926 0.09531 Eigenvalues --- 0.10344 0.10560 0.10710 0.10908 0.14477 Eigenvalues --- 0.14641 0.15895 0.24753 0.25221 0.25335 Eigenvalues --- 0.25417 0.26481 0.27529 0.27752 0.28134 Eigenvalues --- 0.34142 0.37343 0.39334 0.42087 0.67440 Eigenvalues --- 0.72917 Angle between quadratic step and forces= 81.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00207035 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 0.00009 0.00000 0.00030 0.00030 2.76790 R2 2.53691 -0.00018 0.00000 -0.00036 -0.00036 2.53654 R3 2.05456 -0.00002 0.00000 -0.00009 -0.00009 2.05447 R4 2.53693 -0.00020 0.00000 -0.00039 -0.00039 2.53654 R5 2.05456 -0.00002 0.00000 -0.00009 -0.00009 2.05447 R6 2.05367 0.00003 0.00000 0.00021 0.00021 2.05388 R7 2.83777 0.00015 0.00000 0.00025 0.00025 2.83801 R8 2.05367 0.00003 0.00000 0.00022 0.00022 2.05388 R9 2.83776 0.00015 0.00000 0.00025 0.00025 2.83801 R10 2.10239 -0.00018 0.00000 -0.00091 -0.00091 2.10148 R11 2.09165 0.00020 0.00000 0.00084 0.00084 2.09249 R12 2.91066 0.00015 0.00000 0.00067 0.00067 2.91133 R13 2.10239 -0.00018 0.00000 -0.00091 -0.00091 2.10148 R14 2.09165 0.00020 0.00000 0.00084 0.00084 2.09249 A1 2.10505 0.00001 0.00000 -0.00005 -0.00005 2.10499 A2 2.04221 -0.00003 0.00000 -0.00034 -0.00034 2.04187 A3 2.13592 0.00002 0.00000 0.00039 0.00039 2.13632 A4 2.10505 0.00001 0.00000 -0.00005 -0.00005 2.10499 A5 2.04221 -0.00003 0.00000 -0.00034 -0.00034 2.04187 A6 2.13593 0.00002 0.00000 0.00039 0.00039 2.13632 A7 2.13683 -0.00007 0.00000 -0.00059 -0.00059 2.13625 A8 2.12697 0.00005 0.00000 0.00070 0.00070 2.12767 A9 2.01895 0.00002 0.00000 -0.00013 -0.00013 2.01882 A10 2.13683 -0.00007 0.00000 -0.00058 -0.00058 2.13625 A11 2.12697 0.00005 0.00000 0.00070 0.00070 2.12767 A12 2.01895 0.00002 0.00000 -0.00013 -0.00013 2.01882 A13 1.88396 0.00003 0.00000 0.00059 0.00059 1.88455 A14 1.92616 0.00004 0.00000 -0.00039 -0.00039 1.92577 A15 1.97837 -0.00007 0.00000 0.00024 0.00024 1.97861 A16 1.84830 -0.00001 0.00000 0.00003 0.00003 1.84832 A17 1.91222 0.00001 0.00000 0.00002 0.00002 1.91224 A18 1.91013 0.00000 0.00000 -0.00049 -0.00048 1.90965 A19 1.97836 -0.00007 0.00000 0.00025 0.00025 1.97861 A20 1.88396 0.00003 0.00000 0.00059 0.00059 1.88455 A21 1.92617 0.00004 0.00000 -0.00039 -0.00039 1.92577 A22 1.91222 0.00001 0.00000 0.00002 0.00002 1.91224 A23 1.91013 0.00000 0.00000 -0.00049 -0.00049 1.90965 A24 1.84830 -0.00001 0.00000 0.00003 0.00003 1.84832 D1 0.18668 0.00002 0.00000 -0.00070 -0.00070 0.18598 D2 -2.95257 0.00001 0.00000 -0.00060 -0.00060 -2.95317 D3 -2.95254 0.00001 0.00000 -0.00063 -0.00063 -2.95317 D4 0.19140 0.00001 0.00000 -0.00052 -0.00053 0.19088 D5 3.13625 -0.00001 0.00000 -0.00066 -0.00066 3.13560 D6 0.02779 0.00000 0.00000 -0.00047 -0.00047 0.02732 D7 -0.00785 -0.00001 0.00000 -0.00073 -0.00073 -0.00858 D8 -3.11631 0.00001 0.00000 -0.00055 -0.00055 -3.11686 D9 3.13629 -0.00002 0.00000 -0.00069 -0.00069 3.13560 D10 0.02775 0.00000 0.00000 -0.00043 -0.00043 0.02732 D11 -0.00778 -0.00001 0.00000 -0.00080 -0.00080 -0.00858 D12 -3.11632 0.00001 0.00000 -0.00053 -0.00053 -3.11686 D13 -0.41129 -0.00001 0.00000 0.00256 0.00256 -0.40873 D14 1.71005 -0.00002 0.00000 0.00316 0.00316 1.71321 D15 -2.56081 0.00000 0.00000 0.00331 0.00331 -2.55750 D16 2.76126 0.00001 0.00000 0.00282 0.00282 2.76407 D17 -1.40059 -0.00001 0.00000 0.00342 0.00342 -1.39717 D18 0.61174 0.00002 0.00000 0.00357 0.00357 0.61531 D19 1.71001 -0.00002 0.00000 0.00320 0.00320 1.71321 D20 -2.56085 0.00000 0.00000 0.00336 0.00336 -2.55750 D21 -0.41133 -0.00001 0.00000 0.00260 0.00260 -0.40873 D22 -1.40056 -0.00001 0.00000 0.00338 0.00338 -1.39717 D23 0.61177 0.00002 0.00000 0.00354 0.00354 0.61531 D24 2.76129 0.00001 0.00000 0.00279 0.00279 2.76407 D25 0.57350 -0.00002 0.00000 -0.00363 -0.00363 0.56987 D26 -1.53192 -0.00002 0.00000 -0.00456 -0.00456 -1.53648 D27 2.73182 -0.00001 0.00000 -0.00433 -0.00433 2.72749 D28 -1.53192 -0.00002 0.00000 -0.00456 -0.00456 -1.53648 D29 2.64584 -0.00002 0.00000 -0.00549 -0.00549 2.64034 D30 0.62639 -0.00001 0.00000 -0.00527 -0.00527 0.62113 D31 2.73182 -0.00001 0.00000 -0.00434 -0.00434 2.72749 D32 0.62640 -0.00001 0.00000 -0.00527 -0.00527 0.62113 D33 -1.39305 0.00000 0.00000 -0.00504 -0.00504 -1.39809 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007082 0.001800 NO RMS Displacement 0.002070 0.001200 NO Predicted change in Energy=-8.098305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H8|EM2815|07-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.2474303868,0.7083448706,-0.1858114144|C,1.2474 699147,-0.7082820899,0.1857719166|C,0.0971065397,-1.3968572795,0.25505 54979|C,0.0970425287,1.3968526566,-0.2550787109|H,2.2116223556,1.16248 76955,-0.4006360176|H,2.21169327,-1.1623786543,0.4005583973|H,0.063195 5349,-2.4495576423,0.5228423867|H,0.0630823448,2.4495585272,-0.5228332 745|C,-1.2253163103,0.7664361117,0.0750522596|H,-1.4824958334,1.038157 177,1.1227932119|H,-2.0259661019,1.1983358298,-0.5554601386|C,-1.22529 38249,-0.7664916789,-0.0750069866|H,-1.4825177617,-1.0382225627,-1.122 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:20:44 2018.