Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7768. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.11706 -0.06689 0. C 1.6603 -0.06689 0. C 1.66024 1.4763 0. C 0.11701 1.4763 -0.00027 H -0.3356 -0.51985 0.90664 H 2.11321 -0.5197 -0.90662 H 2.11317 1.92905 -0.90666 H -0.33626 1.92956 0.90596 C 2.28861 -0.69544 1.25768 H 2.10755 -1.75001 1.25782 H 3.34322 -0.51462 1.25792 H 1.85161 -0.25841 2.13114 C -0.51142 -0.69553 -1.25755 H -0.3691 -1.75579 -1.23543 H -1.55853 -0.47661 -1.28045 H -0.04328 -0.29096 -2.13052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 1.11 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 1.11 estimate D2E/DX2 ! ! R7 R(2,9) 1.54 estimate D2E/DX2 ! ! R8 R(3,4) 1.5432 estimate D2E/DX2 ! ! R9 R(3,7) 1.11 estimate D2E/DX2 ! ! R10 R(4,8) 1.11 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.0671 estimate D2E/DX2 ! ! A3 A(2,1,13) 114.0856 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0925 estimate D2E/DX2 ! ! A5 A(4,1,13) 114.0826 estimate D2E/DX2 ! ! A6 A(5,1,13) 109.5109 estimate D2E/DX2 ! ! A7 A(1,2,3) 89.9977 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.0807 estimate D2E/DX2 ! ! A9 A(1,2,9) 114.0787 estimate D2E/DX2 ! ! A10 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A11 A(3,2,9) 114.0896 estimate D2E/DX2 ! ! A12 A(6,2,9) 109.5156 estimate D2E/DX2 ! ! A13 A(2,3,4) 90.0022 estimate D2E/DX2 ! ! A14 A(2,3,7) 114.0706 estimate D2E/DX2 ! ! A15 A(4,3,7) 114.0724 estimate D2E/DX2 ! ! A16 A(1,4,3) 89.9985 estimate D2E/DX2 ! ! A17 A(1,4,8) 114.0921 estimate D2E/DX2 ! ! A18 A(3,4,8) 114.0918 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(2,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.01 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -116.53 estimate D2E/DX2 ! ! D3 D(4,1,2,9) 116.5645 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -116.547 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 126.9129 estimate D2E/DX2 ! ! D6 D(5,1,2,9) 0.0074 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 116.5601 estimate D2E/DX2 ! ! D8 D(13,1,2,6) 0.0201 estimate D2E/DX2 ! ! D9 D(13,1,2,9) -126.8854 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.01 estimate D2E/DX2 ! ! D11 D(2,1,4,8) -116.5703 estimate D2E/DX2 ! ! D12 D(5,1,4,3) 116.5243 estimate D2E/DX2 ! ! D13 D(5,1,4,8) -0.036 estimate D2E/DX2 ! ! D14 D(13,1,4,3) -116.5628 estimate D2E/DX2 ! ! D15 D(13,1,4,8) 126.877 estimate D2E/DX2 ! ! D16 D(2,1,13,14) 71.7858 estimate D2E/DX2 ! ! D17 D(2,1,13,15) -168.2142 estimate D2E/DX2 ! ! D18 D(2,1,13,16) -48.2142 estimate D2E/DX2 ! ! D19 D(4,1,13,14) 173.3129 estimate D2E/DX2 ! ! D20 D(4,1,13,15) -66.6871 estimate D2E/DX2 ! ! D21 D(4,1,13,16) 53.3129 estimate D2E/DX2 ! ! D22 D(5,1,13,14) -57.4345 estimate D2E/DX2 ! ! D23 D(5,1,13,15) 62.5656 estimate D2E/DX2 ! ! D24 D(5,1,13,16) -177.4345 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.01 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -116.5456 estimate D2E/DX2 ! ! D27 D(6,2,3,4) 116.5339 estimate D2E/DX2 ! ! D28 D(6,2,3,7) -0.0017 estimate D2E/DX2 ! ! D29 D(9,2,3,4) -116.5547 estimate D2E/DX2 ! ! D30 D(9,2,3,7) 126.9097 estimate D2E/DX2 ! ! D31 D(1,2,9,10) 69.2326 estimate D2E/DX2 ! ! D32 D(1,2,9,11) -170.7674 estimate D2E/DX2 ! ! D33 D(1,2,9,12) -50.7674 estimate D2E/DX2 ! ! D34 D(3,2,9,10) 170.755 estimate D2E/DX2 ! ! D35 D(3,2,9,11) -69.2449 estimate D2E/DX2 ! ! D36 D(3,2,9,12) 50.755 estimate D2E/DX2 ! ! D37 D(6,2,9,10) -60.0047 estimate D2E/DX2 ! ! D38 D(6,2,9,11) 59.9953 estimate D2E/DX2 ! ! D39 D(6,2,9,12) 179.9953 estimate D2E/DX2 ! ! D40 D(2,3,4,1) 0.01 estimate D2E/DX2 ! ! D41 D(2,3,4,8) 116.5706 estimate D2E/DX2 ! ! D42 D(7,3,4,1) 116.544 estimate D2E/DX2 ! ! D43 D(7,3,4,8) -126.8954 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117057 -0.066890 0.000000 2 6 0 1.660304 -0.066890 0.000000 3 6 0 1.660243 1.476300 0.000000 4 6 0 0.117014 1.476297 -0.000270 5 1 0 -0.335604 -0.519855 0.906643 6 1 0 2.113212 -0.519703 -0.906615 7 1 0 2.113169 1.929054 -0.906656 8 1 0 -0.336256 1.929560 0.905959 9 6 0 2.288610 -0.695438 1.257680 10 1 0 2.107553 -1.750009 1.257820 11 1 0 3.343220 -0.514616 1.257922 12 1 0 1.851605 -0.258409 2.131140 13 6 0 -0.511418 -0.695530 -1.257549 14 1 0 -0.369103 -1.755793 -1.235430 15 1 0 -1.558534 -0.476615 -1.280450 16 1 0 -0.043284 -0.290964 -2.130520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543247 0.000000 3 C 2.182397 1.543190 0.000000 4 C 1.543187 2.182469 1.543229 0.000000 5 H 1.109991 2.238488 2.964800 2.238745 0.000000 6 H 2.238666 1.110007 2.238562 2.964841 3.047065 7 H 2.964841 2.238505 1.110024 2.238562 3.909181 8 H 2.238765 2.965270 2.238798 1.110023 2.449415 9 C 2.586982 1.540000 2.587093 3.318840 2.653404 10 H 2.894318 2.148263 3.491599 3.994257 2.757829 11 H 3.491555 2.148263 2.894568 3.994395 3.695561 12 H 2.754468 2.148263 2.754559 3.249757 2.520245 13 C 1.540000 2.587082 3.318793 2.586989 2.178417 14 H 2.148263 2.914991 4.011354 3.494043 2.473286 15 H 2.148263 3.488316 3.976676 2.874054 2.506153 16 H 2.148263 2.737067 3.250284 2.772521 3.059771 6 7 8 9 10 6 H 0.000000 7 H 2.448757 0.000000 8 H 3.909502 3.047172 0.000000 9 C 2.178490 3.406331 3.728840 0.000000 10 H 2.489671 4.268547 4.431167 1.070000 0.000000 11 H 2.489611 3.488545 4.431300 1.070000 1.747303 12 H 3.060175 3.752548 3.327915 1.070000 1.747303 13 C 2.653819 3.728274 3.406251 3.763846 3.781272 14 H 2.792477 4.455094 4.262447 3.795179 3.514279 15 H 3.690979 4.405493 3.473331 4.614163 4.637299 16 H 2.490129 3.328155 3.773164 4.132944 4.270335 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 4.606361 4.154296 0.000000 14 H 4.640977 4.302034 1.070000 0.000000 15 H 5.520142 4.828624 1.070000 1.747303 0.000000 16 H 4.795828 4.664055 1.070000 1.747303 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.635690 -0.204777 -0.437255 2 6 0 -0.635819 -0.204644 0.437318 3 6 0 -0.635709 1.338546 0.437136 4 6 0 0.635938 1.338410 -0.437203 5 1 0 0.494825 -0.657832 -1.440738 6 1 0 -0.495209 -0.657367 1.441004 7 1 0 -0.495055 1.791390 1.440781 8 1 0 0.495844 1.791583 -1.440777 9 6 0 -1.866255 -0.833210 -0.242781 10 1 0 -1.717199 -1.887796 -0.345402 11 1 0 -2.735297 -0.652297 0.354660 12 1 0 -2.001180 -0.396267 -1.210136 13 6 0 1.866142 -0.833400 0.242760 14 1 0 1.736310 -1.893652 0.305287 15 1 0 2.741866 -0.614574 -0.331803 16 1 0 1.975174 -0.428745 1.227273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1253951 3.2505124 2.4146577 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.201279363324 -0.386971825999 -0.826291506496 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 -1.201524052111 -0.386721358805 0.826410557395 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 -1.201315950769 2.529485086907 0.826067748740 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 1.201748588621 2.529228982240 -0.826194653586 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 0.935083078471 -1.243121739156 -2.722600372708 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 -0.935808726287 -1.242243756702 2.723103215371 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 -0.935518358834 3.385236312247 2.722680688793 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 0.937010299362 3.385601739289 -2.722674073435 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 -3.526710137971 -1.574538113909 -0.458789226217 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 -3.245036545083 -3.567416615132 -0.652715612206 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 -5.168962254129 -1.232662032465 0.670210730491 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 H12 Shell 12 S 6 bf 27 - 27 -3.781682274498 -0.748836546139 -2.286825948345 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 C13 Shell 13 SP 6 bf 28 - 31 3.526497238194 -1.574897496775 0.458750063634 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 H14 Shell 14 S 6 bf 32 - 32 3.281150147156 -3.578483105437 0.576909515623 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 H15 Shell 15 S 6 bf 33 - 33 5.181375826032 -1.161375758117 -0.627016374993 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 H16 Shell 16 S 6 bf 34 - 34 3.732538512083 -0.810210140338 2.319210330586 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0908888375 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137023653288 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09600 -0.96114 -0.91740 -0.78160 -0.75090 Alpha occ. eigenvalues -- -0.63029 -0.57394 -0.57333 -0.55051 -0.51260 Alpha occ. eigenvalues -- -0.49285 -0.47603 -0.45362 -0.43305 -0.41851 Alpha occ. eigenvalues -- -0.40305 -0.32493 Alpha virt. eigenvalues -- -0.01424 0.13367 0.13795 0.14339 0.15109 Alpha virt. eigenvalues -- 0.16748 0.19725 0.21219 0.21608 0.21646 Alpha virt. eigenvalues -- 0.22066 0.22228 0.22431 0.22649 0.23278 Alpha virt. eigenvalues -- 0.25618 0.25692 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09600 -0.96114 -0.91740 -0.78160 -0.75090 1 1 C 1S 0.45762 0.23876 0.00522 0.30938 0.32294 2 1PX -0.07478 0.18954 0.12239 0.02947 -0.16170 3 1PY 0.06503 -0.03516 -0.21387 0.09953 -0.14072 4 1PZ 0.07813 0.02806 0.01717 -0.22844 0.01474 5 2 C 1S 0.45763 -0.23882 0.00537 -0.30946 0.32264 6 1PX 0.07484 0.18948 -0.12249 0.02926 0.16165 7 1PY 0.06504 0.03503 -0.21384 -0.09954 -0.14080 8 1PZ -0.07807 0.02814 -0.01713 -0.22851 -0.01497 9 3 C 1S 0.32281 -0.08336 -0.34864 -0.32019 -0.31756 10 1PX 0.08911 0.04810 -0.12470 0.05876 -0.08349 11 1PY -0.13893 0.05811 0.01138 0.08168 -0.16703 12 1PZ -0.04799 -0.00835 0.04106 -0.19767 0.01524 13 4 C 1S 0.32279 0.08313 -0.34870 0.32052 -0.31742 14 1PX -0.08914 0.04819 0.12467 0.05872 0.08348 15 1PY -0.13890 -0.05811 0.01139 -0.08157 -0.16718 16 1PZ 0.04801 -0.00845 -0.04109 -0.19761 -0.01525 17 5 H 1S 0.16823 0.08590 0.03962 0.23819 0.17997 18 6 H 1S 0.16828 -0.08584 0.03970 -0.23838 0.17963 19 7 H 1S 0.10617 -0.02858 -0.14412 -0.23141 -0.19298 20 8 H 1S 0.10612 0.02851 -0.14411 0.23156 -0.19295 21 9 C 1S 0.24477 -0.48662 0.40383 0.15162 -0.20741 22 1PX 0.08125 -0.01636 -0.01970 -0.06871 0.19558 23 1PY 0.04389 -0.02013 -0.04289 -0.06687 0.03039 24 1PZ 0.02237 -0.02467 0.00038 -0.12343 0.06669 25 10 H 1S 0.10147 -0.21551 0.21021 0.10964 -0.10252 26 11 H 1S 0.09470 -0.22886 0.19250 0.05546 -0.16570 27 12 H 1S 0.11434 -0.21720 0.17680 0.12889 -0.13945 28 13 C 1S 0.24488 0.48672 0.40363 -0.15136 -0.20762 29 1PX -0.08127 -0.01634 0.01973 -0.06859 -0.19566 30 1PY 0.04391 0.02006 -0.04283 0.06673 0.03067 31 1PZ -0.02231 -0.02470 -0.00035 -0.12377 -0.06653 32 14 H 1S 0.10100 0.21597 0.21035 -0.10747 -0.10364 33 15 H 1S 0.09499 0.22893 0.19160 -0.05553 -0.16684 34 16 H 1S 0.11471 0.21682 0.17731 -0.13076 -0.13745 6 7 8 9 10 O O O O O Eigenvalues -- -0.63029 -0.57394 -0.57333 -0.55051 -0.51260 1 1 C 1S 0.22528 0.03437 0.12663 0.04580 -0.05042 2 1PX 0.04469 0.14101 0.22028 0.22432 -0.04562 3 1PY -0.18349 -0.21778 0.12198 0.19281 0.10306 4 1PZ -0.16230 -0.26452 0.26479 -0.13574 -0.07697 5 2 C 1S -0.22539 0.02883 -0.12825 0.04551 0.05056 6 1PX 0.04482 -0.13121 0.22633 -0.22459 -0.04606 7 1PY 0.18321 -0.22312 -0.11162 0.19320 -0.10325 8 1PZ -0.16262 0.27627 0.25283 0.13495 -0.07742 9 3 C 1S 0.31697 0.08571 -0.06714 -0.03754 0.02730 10 1PX -0.06021 -0.05573 0.13453 -0.14074 0.01213 11 1PY 0.11186 0.22106 0.12050 -0.20652 0.05447 12 1PZ 0.20622 0.20559 0.16394 0.05970 0.05140 13 4 C 1S -0.31673 0.08873 0.06310 -0.03835 -0.02713 14 1PX -0.06055 0.06213 0.13184 0.14042 0.01300 15 1PY -0.11162 0.21540 -0.13062 -0.20682 -0.05415 16 1PZ 0.20651 -0.19758 0.17293 -0.05948 0.05044 17 5 H 1S 0.24931 0.23255 -0.15442 0.02612 0.00471 18 6 H 1S -0.24956 0.23923 0.14383 0.02560 -0.00507 19 7 H 1S 0.30690 0.24196 0.10769 -0.05461 0.06797 20 8 H 1S -0.30690 0.23669 -0.11854 -0.05523 -0.06720 21 9 C 1S 0.04127 -0.02910 0.05222 -0.00269 0.00314 22 1PX -0.11375 0.04378 -0.24492 -0.20780 0.41007 23 1PY 0.00676 -0.14682 -0.32315 0.31660 -0.30814 24 1PZ -0.18935 0.26877 0.06614 0.23152 -0.14207 25 10 H 1S 0.02017 0.07383 0.21419 -0.25371 0.26936 26 11 H 1S 0.01447 0.04843 0.14999 0.24134 -0.33255 27 12 H 1S 0.14266 -0.21648 -0.08618 -0.03754 -0.03450 28 13 C 1S -0.04111 -0.03151 -0.05086 -0.00267 -0.00306 29 1PX -0.11422 -0.05465 -0.24213 0.20787 0.40947 30 1PY -0.00785 -0.13137 0.33040 0.31591 0.30943 31 1PZ -0.18954 -0.26446 0.07877 -0.23191 -0.14123 32 14 H 1S -0.01570 0.06988 -0.22437 -0.24581 -0.26226 33 15 H 1S -0.01808 0.03414 -0.14367 0.24659 0.33948 34 16 H 1S -0.14347 -0.21050 0.09484 -0.05052 0.02001 11 12 13 14 15 O O O O O Eigenvalues -- -0.49285 -0.47603 -0.45362 -0.43305 -0.41851 1 1 C 1S 0.02384 0.05753 -0.00639 0.00704 -0.03522 2 1PX 0.08463 -0.16501 -0.20660 -0.31124 0.08068 3 1PY -0.09982 0.01620 0.21251 -0.23118 -0.36152 4 1PZ -0.02968 -0.23249 -0.28930 -0.08389 0.05636 5 2 C 1S 0.02331 -0.05800 -0.00603 0.00715 0.03499 6 1PX -0.08392 -0.16273 0.20767 0.31194 0.07904 7 1PY -0.09858 -0.01541 0.21322 -0.23023 0.36209 8 1PZ 0.02989 -0.23061 0.29050 0.08446 0.05645 9 3 C 1S -0.00308 0.07936 -0.05504 -0.03119 0.14967 10 1PX -0.15584 -0.07503 -0.12382 0.23150 -0.17818 11 1PY 0.13475 0.07121 -0.20555 0.22206 -0.30017 12 1PZ 0.23709 -0.02090 0.21430 -0.15332 -0.22240 13 4 C 1S -0.00360 -0.07981 -0.05479 -0.03169 -0.14926 14 1PX 0.15507 -0.07533 0.12391 -0.23194 -0.17830 15 1PY 0.13528 -0.07150 -0.20470 0.22287 0.29955 16 1PZ -0.23803 -0.02187 -0.21458 0.15267 -0.22134 17 5 H 1S 0.06754 0.19277 0.16416 0.17703 0.05297 18 6 H 1S 0.06754 -0.19120 0.16508 0.17747 -0.05334 19 7 H 1S 0.20321 0.05238 0.04097 -0.03670 -0.19974 20 8 H 1S 0.20382 -0.05212 0.04161 -0.03623 0.19891 21 9 C 1S 0.00296 0.00544 -0.05707 -0.03792 -0.04584 22 1PX 0.14082 0.05118 -0.24588 -0.30130 -0.12997 23 1PY 0.30672 -0.10613 -0.22071 0.14621 -0.25877 24 1PZ -0.29489 0.45302 -0.23483 -0.03661 -0.05130 25 10 H 1S -0.18542 0.05376 0.13084 -0.16588 0.17525 26 11 H 1S -0.16260 0.14703 -0.00438 0.17835 0.00056 27 12 H 1S 0.27604 -0.33581 0.09337 0.08944 -0.05677 28 13 C 1S 0.00292 -0.00571 -0.05717 -0.03778 0.04591 29 1PX -0.14265 0.05361 0.24570 0.30124 -0.13090 30 1PY 0.30518 0.10649 -0.22103 0.14624 0.25839 31 1PZ 0.29339 0.45629 0.23143 0.03395 -0.05223 32 14 H 1S -0.19554 -0.06649 0.12829 -0.16362 -0.17617 33 15 H 1S -0.15126 -0.13665 -0.00424 0.18544 0.00491 34 16 H 1S 0.27387 0.34011 0.09487 0.07943 0.05172 16 17 18 19 20 O O V V V Eigenvalues -- -0.40305 -0.32493 -0.01424 0.13367 0.13795 1 1 C 1S 0.06232 -0.06223 0.03290 -0.08922 0.11607 2 1PX -0.29800 -0.03268 -0.05560 0.55585 -0.07021 3 1PY -0.00455 -0.20515 -0.03017 0.06536 0.46287 4 1PZ 0.35281 -0.08670 0.03102 -0.18574 -0.07588 5 2 C 1S 0.06247 0.06213 0.03284 0.08915 0.11661 6 1PX 0.29807 -0.03287 0.05551 0.55598 0.07036 7 1PY -0.00354 0.20516 -0.03016 -0.06541 0.46142 8 1PZ -0.35266 -0.08643 -0.03095 -0.18566 0.07465 9 3 C 1S -0.06583 -0.20378 0.20038 0.17148 -0.19648 10 1PX -0.16851 0.39687 -0.55954 0.15500 0.03993 11 1PY 0.05675 -0.34067 0.17385 -0.05504 0.42680 12 1PZ 0.30795 0.32703 -0.28048 -0.14024 -0.00826 13 4 C 1S -0.06610 0.20369 0.20033 -0.17147 -0.19642 14 1PX 0.16862 0.39667 0.55966 0.15517 -0.04073 15 1PY 0.05770 0.34060 0.17365 0.05498 0.42782 16 1PZ -0.30803 0.32738 0.28063 -0.14015 0.00887 17 5 H 1S -0.21325 0.13848 0.05358 -0.00712 0.04102 18 6 H 1S -0.21357 -0.13820 0.05348 0.00700 0.04131 19 7 H 1S 0.21167 0.00881 -0.13595 0.00345 -0.05245 20 8 H 1S 0.21205 -0.00893 -0.13590 -0.00342 -0.05251 21 9 C 1S 0.00269 0.01979 -0.04629 0.08085 0.05031 22 1PX -0.12234 0.03302 -0.07218 0.19210 0.11804 23 1PY -0.00676 0.00081 -0.03989 0.08434 0.07952 24 1PZ 0.12910 0.03765 -0.03517 0.08538 0.06819 25 10 H 1S -0.02118 0.01473 0.01156 -0.01545 0.08487 26 11 H 1S 0.14504 0.00668 0.00879 0.09998 -0.00349 27 12 H 1S -0.09254 -0.03202 -0.00557 0.00544 -0.00518 28 13 C 1S 0.00283 -0.01969 -0.04626 -0.08092 0.05057 29 1PX 0.12168 0.03305 0.07198 0.19183 -0.11857 30 1PY -0.00629 0.00010 -0.03981 -0.08496 0.08023 31 1PZ -0.12858 0.03856 0.03584 0.08473 -0.06947 32 14 H 1S -0.01538 -0.01584 0.01194 0.01257 0.08540 33 15 H 1S 0.14281 -0.00560 0.00850 -0.10044 -0.00635 34 16 H 1S -0.09637 0.03200 -0.00571 -0.00184 -0.00221 21 22 23 24 25 V V V V V Eigenvalues -- 0.14339 0.15109 0.16748 0.19725 0.21219 1 1 C 1S 0.12662 -0.22560 0.28448 -0.18588 -0.33441 2 1PX -0.01598 -0.14619 0.36134 0.16074 0.06133 3 1PY -0.35280 -0.10496 0.00936 -0.28614 0.05996 4 1PZ 0.32890 -0.21078 0.20750 -0.18125 0.08330 5 2 C 1S -0.12599 0.22503 0.28517 0.18567 0.32969 6 1PX -0.01585 -0.14564 -0.36128 0.16046 0.06193 7 1PY 0.35466 0.10515 0.00917 0.28614 -0.05977 8 1PZ 0.32917 -0.21063 -0.20801 -0.18214 0.07996 9 3 C 1S 0.00841 0.07194 -0.10373 -0.32845 0.07988 10 1PX 0.18545 0.37392 0.07115 -0.26683 -0.01103 11 1PY 0.27828 0.22675 0.12885 0.22753 0.23396 12 1PZ -0.12119 -0.26933 -0.02079 0.14726 0.19801 13 4 C 1S -0.00928 -0.07177 -0.10408 0.32887 -0.08106 14 1PX 0.18501 0.37403 -0.07047 -0.26679 -0.01083 15 1PY -0.27658 -0.22694 0.12860 -0.22737 -0.23670 16 1PZ -0.12119 -0.26930 0.02028 0.14684 0.20009 17 5 H 1S 0.08155 -0.11534 0.02898 -0.11849 0.34073 18 6 H 1S -0.08139 0.11547 0.02898 0.11894 -0.33397 19 7 H 1S -0.05202 0.09077 0.05766 0.05061 -0.31003 20 8 H 1S 0.05182 -0.09093 0.05761 -0.05121 0.31362 21 9 C 1S 0.10722 -0.09062 -0.12275 -0.01855 -0.03970 22 1PX 0.22848 -0.21008 -0.34840 0.02406 -0.04597 23 1PY 0.14168 -0.09613 -0.14965 0.09258 -0.16254 24 1PZ 0.14859 -0.12751 -0.19223 -0.09078 -0.00399 25 10 H 1S 0.08031 -0.00290 -0.01356 0.11582 -0.13558 26 11 H 1S -0.03001 -0.00910 -0.07800 0.08090 0.03417 27 12 H 1S 0.04507 -0.06131 -0.07937 -0.13198 0.09300 28 13 C 1S -0.10721 0.09072 -0.12245 0.01841 0.03985 29 1PX 0.22828 -0.21122 0.34792 0.02467 -0.04646 30 1PY -0.14079 0.09594 -0.14918 -0.09325 0.17439 31 1PZ 0.14871 -0.12744 0.19228 -0.09190 0.00448 32 14 H 1S -0.07746 0.00125 -0.01335 -0.12158 0.14784 33 15 H 1S 0.03082 0.01137 -0.07959 -0.07536 -0.03734 34 16 H 1S -0.04826 0.06115 -0.07801 0.13209 -0.10158 26 27 28 29 30 V V V V V Eigenvalues -- 0.21608 0.21646 0.22066 0.22228 0.22431 1 1 C 1S -0.19496 -0.18972 -0.03089 -0.06378 -0.11312 2 1PX 0.07081 0.00878 -0.03766 0.06717 0.00512 3 1PY 0.02419 0.06793 -0.03727 0.07115 0.10554 4 1PZ 0.12991 0.20048 0.00205 -0.05424 0.13136 5 2 C 1S 0.19148 -0.20493 -0.03638 0.06498 -0.10471 6 1PX 0.07176 -0.01302 0.03744 0.06630 -0.00210 7 1PY -0.02471 0.07032 -0.03800 -0.07183 0.10157 8 1PZ 0.12794 -0.20389 -0.00790 -0.05273 -0.12888 9 3 C 1S -0.24744 -0.06506 -0.03934 0.06167 -0.18000 10 1PX -0.08052 -0.01194 -0.01680 0.00955 -0.04328 11 1PY -0.07758 -0.08498 -0.06226 0.02303 -0.07962 12 1PZ -0.23028 -0.09310 -0.08228 0.06672 -0.24541 13 4 C 1S 0.24658 -0.06781 -0.04518 -0.05669 -0.17958 14 1PX -0.08033 0.01362 0.01921 0.00761 0.04281 15 1PY 0.07535 -0.07882 -0.06224 -0.02015 -0.08160 16 1PZ -0.22868 0.09096 0.08615 0.05901 0.24618 17 5 H 1S 0.27415 0.32500 0.00449 0.03667 0.20609 18 6 H 1S -0.26953 0.34126 0.01346 -0.03782 0.19541 19 7 H 1S 0.41084 0.15016 0.11450 -0.10283 0.33372 20 8 H 1S -0.40800 0.14853 0.12221 0.09254 0.33441 21 9 C 1S -0.03098 -0.00975 -0.01387 -0.00928 -0.00121 22 1PX -0.05649 0.10027 -0.24086 -0.28016 0.02779 23 1PY -0.07318 0.18829 0.31592 0.28043 -0.21319 24 1PZ 0.13756 -0.24505 0.20870 0.18822 0.21313 25 10 H 1S -0.03213 0.15108 0.37778 0.34381 -0.19477 26 11 H 1S -0.09139 0.20114 -0.36827 -0.37591 -0.06278 27 12 H 1S 0.17500 -0.32140 0.03600 0.02822 0.27054 28 13 C 1S 0.03056 -0.01158 -0.01501 0.00932 -0.00040 29 1PX -0.05410 -0.09139 0.23432 -0.28756 -0.03835 30 1PY 0.08771 0.18410 0.30620 -0.27771 -0.22025 31 1PZ 0.14316 0.23450 -0.20544 0.20552 -0.20604 32 14 H 1S 0.05340 0.16282 0.35693 -0.33247 -0.21239 33 15 H 1S 0.08444 0.17853 -0.36685 0.39911 -0.03739 34 16 H 1S -0.18764 -0.31022 0.05746 -0.06317 0.26305 31 32 33 34 V V V V Eigenvalues -- 0.22649 0.23278 0.25618 0.25692 1 1 C 1S -0.09127 -0.17364 -0.00298 -0.03007 2 1PX -0.02141 0.03193 -0.07028 -0.08437 3 1PY 0.15611 0.05849 0.04175 0.02958 4 1PZ 0.19091 0.27172 -0.03525 -0.05783 5 2 C 1S 0.09002 -0.17353 0.00143 -0.03056 6 1PX -0.02216 -0.03107 -0.06735 0.08679 7 1PY -0.15636 0.06047 -0.04037 0.03124 8 1PZ 0.18767 -0.27403 -0.03395 0.05872 9 3 C 1S 0.03118 0.16654 0.01968 -0.01197 10 1PX 0.03457 0.04615 0.02406 -0.02076 11 1PY -0.05190 0.05258 -0.00623 -0.00881 12 1PZ -0.07187 0.27362 0.01212 -0.03414 13 4 C 1S -0.02627 0.16695 -0.01985 -0.01130 14 1PX 0.03379 -0.04637 0.02464 0.02001 15 1PY 0.05365 0.05130 0.00605 -0.00891 16 1PZ -0.07868 -0.27239 0.01263 0.03340 17 5 H 1S 0.26356 0.33967 -0.01887 0.00507 18 6 H 1S -0.26123 0.34157 0.02018 0.00525 19 7 H 1S 0.05233 -0.32840 -0.01721 0.03328 20 8 H 1S -0.06131 -0.32727 0.01773 0.03247 21 9 C 1S -0.02158 0.02797 -0.44352 0.46311 22 1PX 0.01748 -0.06808 0.11536 -0.10831 23 1PY 0.23233 -0.04994 0.05235 -0.03374 24 1PZ -0.30572 0.14524 0.06827 -0.06511 25 10 H 1S 0.20804 -0.05110 0.28645 -0.27914 26 11 H 1S 0.16253 -0.14057 0.29089 -0.30145 27 12 H 1S -0.35574 0.11011 0.30020 -0.31693 28 13 C 1S 0.02229 0.02648 0.45882 0.44798 29 1PX 0.02082 0.06610 0.11921 0.10442 30 1PY -0.23316 -0.04482 -0.05351 -0.03227 31 1PZ -0.31030 -0.13808 0.06956 0.06294 32 14 H 1S -0.22178 -0.05215 -0.29540 -0.26935 33 15 H 1S -0.15346 -0.13096 -0.30201 -0.29236 34 16 H 1S 0.35808 0.10434 -0.30969 -0.30607 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10406 2 1PX -0.00755 0.95328 3 1PY -0.00672 0.02063 1.01265 4 1PZ -0.05052 0.00655 0.02821 1.06240 5 2 C 1S 0.18099 -0.34747 -0.07531 0.24417 1.10408 6 1PX 0.34746 -0.45299 -0.08191 0.38539 0.00757 7 1PY -0.07538 0.08200 0.04351 -0.05998 -0.00671 8 1PZ -0.24414 0.38539 0.05987 -0.19573 0.05053 9 3 C 1S -0.00984 0.01435 0.01394 -0.00097 0.17121 10 1PX 0.00558 -0.07005 -0.03929 0.00878 -0.03312 11 1PY 0.00606 0.01825 0.00156 0.00379 -0.44757 12 1PZ 0.00624 -0.01867 -0.02069 0.00410 0.05241 13 4 C 1S 0.17121 0.09931 0.42549 -0.03324 -0.00984 14 1PX 0.03299 0.15968 0.09518 0.00832 -0.00555 15 1PY -0.44758 -0.05980 -0.73991 0.04704 0.00605 16 1PZ -0.05245 0.06751 -0.05717 0.05668 -0.00623 17 5 H 1S 0.52840 -0.09956 -0.33625 -0.75144 0.00117 18 6 H 1S 0.00120 0.02391 0.00988 -0.01165 0.52840 19 7 H 1S 0.03855 -0.03675 0.02132 0.01519 -0.00619 20 8 H 1S -0.00620 -0.03248 -0.03072 0.00645 0.03855 21 9 C 1S -0.01296 0.00638 0.00961 0.00931 0.19875 22 1PX -0.01920 0.01904 0.00863 -0.02044 0.36888 23 1PY 0.00413 -0.00212 0.00555 0.00177 0.19186 24 1PZ 0.01641 -0.00387 0.00083 0.00145 0.19551 25 10 H 1S -0.01170 0.01279 -0.00200 -0.00650 0.00104 26 11 H 1S 0.03911 -0.04934 -0.01311 0.02827 -0.00010 27 12 H 1S -0.00890 0.00796 0.00612 -0.00857 0.01140 28 13 C 1S 0.19875 0.32554 -0.16472 0.19924 -0.01304 29 1PX -0.36885 -0.43305 0.27010 -0.31287 0.01922 30 1PY 0.19195 0.26812 -0.05226 0.15096 0.00383 31 1PZ -0.19553 -0.29186 0.14049 -0.09495 -0.01685 32 14 H 1S 0.00072 -0.00200 -0.01143 0.00536 -0.01056 33 15 H 1S 0.00019 0.01639 0.00766 -0.00660 0.03910 34 16 H 1S 0.01141 -0.00056 -0.00110 0.00033 -0.00993 6 7 8 9 10 6 1PX 0.95328 7 1PY -0.02064 1.01270 8 1PZ 0.00661 -0.02820 1.06228 9 3 C 1S -0.09920 0.42546 0.03317 1.25825 10 1PX 0.15966 -0.09536 0.00826 -0.10736 0.79500 11 1PY 0.05967 -0.73993 -0.04697 0.11833 -0.01229 12 1PZ 0.06743 0.05718 0.05666 -0.05825 -0.02434 13 4 C 1S -0.01435 0.01392 0.00101 0.11774 0.54767 14 1PX -0.07001 0.03933 0.00880 -0.54773 0.09371 15 1PY -0.01824 0.00161 -0.00382 0.00647 0.26293 16 1PZ -0.01867 0.02072 0.00410 0.13129 0.70280 17 5 H 1S -0.02389 0.00995 0.01148 0.00533 0.07582 18 6 H 1S 0.09949 -0.33616 0.75148 0.00360 0.01881 19 7 H 1S 0.03247 -0.03068 -0.00642 0.58753 -0.05229 20 8 H 1S 0.03675 0.02132 -0.01521 0.02433 -0.12259 21 9 C 1S -0.32556 -0.16470 -0.19922 -0.00590 -0.01232 22 1PX -0.43302 -0.27023 -0.31266 0.01184 -0.02799 23 1PY -0.26799 -0.05217 -0.15127 -0.01342 -0.02653 24 1PZ -0.29218 -0.14019 -0.09501 0.00114 -0.01230 25 10 H 1S 0.00242 -0.01160 -0.00556 0.03507 -0.00325 26 11 H 1S -0.01633 0.00735 0.00654 -0.01211 0.00676 27 12 H 1S 0.00008 -0.00065 -0.00011 -0.00399 -0.00404 28 13 C 1S -0.00642 0.00964 -0.00948 0.02883 -0.03420 29 1PX 0.01910 -0.00861 -0.02041 -0.04295 0.05668 30 1PY 0.00207 0.00584 -0.00228 0.02233 -0.03230 31 1PZ -0.00401 -0.00051 0.00070 -0.02630 0.01670 32 14 H 1S -0.01141 -0.00210 0.00550 -0.00405 0.00633 33 15 H 1S 0.04927 -0.01304 -0.02841 -0.00212 0.01128 34 16 H 1S -0.00911 0.00623 0.00999 0.00245 0.00196 11 12 13 14 15 11 1PY 1.00613 12 1PZ -0.01622 1.07712 13 4 C 1S 0.00633 -0.13145 1.25820 14 1PX -0.26295 0.70274 0.10728 0.79493 15 1PY -0.00300 0.04798 0.11826 0.01232 1.00616 16 1PZ -0.04825 0.00065 0.05823 -0.02447 0.01628 17 5 H 1S -0.03954 0.02412 0.00361 -0.01884 0.02257 18 6 H 1S 0.02255 -0.00846 0.00538 -0.07575 -0.03949 19 7 H 1S 0.38913 0.67385 0.02433 0.12262 0.02077 20 8 H 1S 0.02079 -0.03749 0.58756 0.05261 0.38919 21 9 C 1S 0.01161 -0.00295 0.02883 0.03431 0.00056 22 1PX 0.01805 -0.01219 0.04315 0.05663 0.00213 23 1PY 0.03505 -0.01553 0.02218 0.03263 0.01043 24 1PZ 0.01492 -0.00496 0.02602 0.01623 -0.00003 25 10 H 1S -0.06082 0.00637 -0.00394 -0.00591 -0.00762 26 11 H 1S 0.01048 0.00690 -0.00226 -0.01154 0.00356 27 12 H 1S 0.01513 -0.00966 0.00248 -0.00223 -0.00238 28 13 C 1S 0.00061 -0.03504 -0.00587 0.01236 0.01163 29 1PX -0.00218 0.04662 -0.01185 -0.02790 -0.01802 30 1PY 0.01014 -0.03097 -0.01331 0.02671 0.03517 31 1PZ -0.00013 0.02423 -0.00100 -0.01237 -0.01482 32 14 H 1S -0.00761 0.00943 0.03493 0.00303 -0.06084 33 15 H 1S 0.00375 0.00088 -0.01288 -0.00628 0.01234 34 16 H 1S -0.00261 -0.00065 -0.00319 0.00371 0.01326 16 17 18 19 20 16 1PZ 1.07712 17 5 H 1S 0.00846 0.86925 18 6 H 1S -0.02409 0.03942 0.86931 19 7 H 1S 0.03757 0.00889 -0.00335 0.85485 20 8 H 1S -0.67378 -0.00337 0.00885 0.02087 0.85486 21 9 C 1S 0.03504 -0.01107 -0.00419 0.01616 -0.01235 22 1PX 0.04674 -0.00817 -0.00759 0.02251 -0.01958 23 1PY 0.03111 -0.00897 0.00168 0.01434 -0.01145 24 1PZ 0.02388 -0.01586 -0.01365 0.00778 -0.00902 25 10 H 1S -0.00927 0.00821 -0.00512 -0.00488 0.00480 26 11 H 1S -0.00117 0.00395 -0.00489 0.00621 0.00444 27 12 H 1S 0.00077 0.01587 0.05982 0.00459 0.00115 28 13 C 1S 0.00305 -0.00420 -0.01119 -0.01235 0.01608 29 1PX -0.01209 0.00755 0.00826 0.01956 -0.02266 30 1PY 0.01578 0.00159 -0.00919 -0.01143 0.01413 31 1PZ -0.00495 0.01358 0.01553 0.00914 -0.00779 32 14 H 1S -0.00645 -0.00644 0.00745 0.00494 -0.00491 33 15 H 1S -0.00659 -0.00351 0.00390 0.00429 0.00654 34 16 H 1S 0.00910 0.05978 0.01706 0.00114 0.00438 21 22 23 24 25 21 9 C 1S 1.07665 22 1PX -0.03113 1.08609 23 1PY -0.01626 -0.04491 1.14644 24 1PZ -0.01669 -0.04596 -0.02583 1.15287 25 10 H 1S 0.50931 0.13290 -0.82963 -0.07262 0.85080 26 11 H 1S 0.50939 -0.67396 0.15121 0.48253 0.02535 27 12 H 1S 0.50643 -0.09658 0.35272 -0.76177 0.02471 28 13 C 1S 0.00991 0.01485 0.01003 0.00571 0.00186 29 1PX -0.01485 -0.02192 -0.01372 -0.00762 -0.00440 30 1PY 0.01002 0.01371 0.00522 0.00445 0.00158 31 1PZ -0.00543 -0.00723 -0.00432 -0.00106 -0.00106 32 14 H 1S 0.00175 0.00410 0.00150 0.00098 0.00220 33 15 H 1S -0.00273 -0.00665 -0.00268 -0.00176 -0.00201 34 16 H 1S 0.00089 0.00360 0.00126 0.00165 0.00069 26 27 28 29 30 26 11 H 1S 0.84758 27 12 H 1S 0.02702 0.84661 28 13 C 1S -0.00274 0.00082 1.07665 29 1PX 0.00673 -0.00344 0.03114 1.08631 30 1PY -0.00264 0.00113 -0.01627 0.04494 1.14622 31 1PZ 0.00180 -0.00177 0.01662 -0.04624 0.02557 32 14 H 1S -0.00185 0.00060 0.50938 -0.11780 -0.83410 33 15 H 1S 0.00556 -0.00085 0.50933 0.67929 0.18117 34 16 H 1S -0.00100 0.00025 0.50641 0.07616 0.32722 31 32 33 34 31 1PZ 1.15277 32 14 H 1S 0.04080 0.85094 33 15 H 1S -0.46433 0.02532 0.84732 34 16 H 1S 0.77538 0.02464 0.02711 0.84682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10406 2 1PX 0.00000 0.95328 3 1PY 0.00000 0.00000 1.01265 4 1PZ 0.00000 0.00000 0.00000 1.06240 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10408 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95328 7 1PY 0.00000 1.01270 8 1PZ 0.00000 0.00000 1.06228 9 3 C 1S 0.00000 0.00000 0.00000 1.25825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.79500 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07712 17 5 H 1S 0.00000 0.86925 18 6 H 1S 0.00000 0.00000 0.86931 19 7 H 1S 0.00000 0.00000 0.00000 0.85485 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85486 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07665 22 1PX 0.00000 1.08609 23 1PY 0.00000 0.00000 1.14644 24 1PZ 0.00000 0.00000 0.00000 1.15287 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84758 27 12 H 1S 0.00000 0.84661 28 13 C 1S 0.00000 0.00000 1.07665 29 1PX 0.00000 0.00000 0.00000 1.08631 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14622 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.15277 32 14 H 1S 0.00000 0.85094 33 15 H 1S 0.00000 0.00000 0.84732 34 16 H 1S 0.00000 0.00000 0.00000 0.84682 Gross orbital populations: 1 1 1 C 1S 1.10406 2 1PX 0.95328 3 1PY 1.01265 4 1PZ 1.06240 5 2 C 1S 1.10408 6 1PX 0.95328 7 1PY 1.01270 8 1PZ 1.06228 9 3 C 1S 1.25825 10 1PX 0.79500 11 1PY 1.00613 12 1PZ 1.07712 13 4 C 1S 1.25820 14 1PX 0.79493 15 1PY 1.00616 16 1PZ 1.07712 17 5 H 1S 0.86925 18 6 H 1S 0.86931 19 7 H 1S 0.85485 20 8 H 1S 0.85486 21 9 C 1S 1.07665 22 1PX 1.08609 23 1PY 1.14644 24 1PZ 1.15287 25 10 H 1S 0.85080 26 11 H 1S 0.84758 27 12 H 1S 0.84661 28 13 C 1S 1.07665 29 1PX 1.08631 30 1PY 1.14622 31 1PZ 1.15277 32 14 H 1S 0.85094 33 15 H 1S 0.84732 34 16 H 1S 0.84682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136413 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869249 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869314 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.854850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.462055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850798 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846614 13 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.461958 0.000000 0.000000 0.000000 14 H 0.000000 0.850937 0.000000 0.000000 15 H 0.000000 0.000000 0.847324 0.000000 16 H 0.000000 0.000000 0.000000 0.846823 Mulliken charges: 1 1 C -0.132392 2 C -0.132332 3 C -0.136503 4 C -0.136413 5 H 0.130751 6 H 0.130686 7 H 0.145150 8 H 0.145144 9 C -0.462055 10 H 0.149202 11 H 0.152418 12 H 0.153386 13 C -0.461958 14 H 0.149063 15 H 0.152676 16 H 0.153177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001641 2 C -0.001646 3 C 0.008647 4 C 0.008731 9 C -0.007049 13 C -0.007042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -1.0982 Z= -0.0011 Tot= 1.0982 N-N= 1.440908888375D+02 E-N=-2.462713439150D+02 KE=-2.093687638828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096004 -1.106143 2 O -0.961135 -0.989465 3 O -0.917403 -0.934598 4 O -0.781601 -0.799444 5 O -0.750897 -0.769704 6 O -0.630291 -0.657253 7 O -0.573943 -0.572760 8 O -0.573330 -0.561629 9 O -0.550513 -0.538417 10 O -0.512602 -0.516961 11 O -0.492854 -0.499694 12 O -0.476028 -0.483723 13 O -0.453618 -0.431700 14 O -0.433048 -0.429741 15 O -0.418515 -0.415809 16 O -0.403049 -0.406981 17 O -0.324926 -0.354415 18 V -0.014243 -0.303826 19 V 0.133674 -0.189830 20 V 0.137952 -0.191829 21 V 0.143386 -0.184959 22 V 0.151090 -0.192847 23 V 0.167477 -0.182446 24 V 0.197248 -0.184303 25 V 0.212189 -0.237418 26 V 0.216080 -0.243228 27 V 0.216461 -0.233300 28 V 0.220658 -0.217002 29 V 0.222277 -0.214294 30 V 0.224310 -0.219518 31 V 0.226491 -0.212725 32 V 0.232783 -0.216502 33 V 0.256181 -0.231451 34 V 0.256925 -0.230750 Total kinetic energy from orbitals=-2.093687638828D+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 -0.021272166 0.007948229 -0.008734572 2 6 0.021288856 0.007902018 0.008791120 3 6 -0.119140751 -0.022300871 -0.074787737 4 6 0.119155099 -0.022293050 0.074760340 5 1 -0.000306911 0.001236220 -0.001532906 6 1 0.000263334 0.001165404 0.001558391 7 1 0.012082564 0.010540473 0.034080646 8 1 -0.012055381 0.010490213 -0.034088174 9 6 -0.011963658 0.011042601 -0.022626917 10 1 -0.000914794 -0.013681671 0.002441284 11 1 0.013573532 0.001378184 0.002422962 12 1 -0.002970050 0.003929059 0.013962930 13 6 0.011983235 0.011000581 0.022622531 14 1 0.000520729 -0.013720540 -0.002214813 15 1 -0.013502525 0.001786468 -0.002658009 16 1 0.003258887 0.003576684 -0.013997077 ------------------------------------------------------------------- Cartesian Forces: Max 0.119155099 RMS 0.031411838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086594174 RMS 0.012488383 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.02668 0.02682 Eigenvalues --- 0.03453 0.03517 0.04710 0.05361 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.06033 0.06422 Eigenvalues --- 0.07122 0.08122 0.09844 0.11764 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18474 0.25275 0.26586 0.28234 0.28238 Eigenvalues --- 0.28519 0.28519 0.32597 0.32598 0.32599 Eigenvalues --- 0.32601 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-6.03105583D-02 EMin= 2.30000032D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.02955930 RMS(Int)= 0.00322686 Iteration 2 RMS(Cart)= 0.00373258 RMS(Int)= 0.00173102 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00173101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 -0.00119 0.00000 0.01432 0.01243 2.92875 R2 2.91620 -0.01180 0.00000 -0.02622 -0.02619 2.89001 R3 2.09758 -0.00163 0.00000 -0.00322 -0.00322 2.09436 R4 2.91018 -0.00507 0.00000 -0.01116 -0.01116 2.89901 R5 2.91621 -0.01177 0.00000 -0.02614 -0.02612 2.89009 R6 2.09761 -0.00164 0.00000 -0.00323 -0.00323 2.09438 R7 2.91018 -0.00512 0.00000 -0.01128 -0.01128 2.89889 R8 2.91628 -0.08659 0.00000 -0.20940 -0.20741 2.70887 R9 2.09764 -0.01861 0.00000 -0.03668 -0.03668 2.06096 R10 2.09764 -0.01862 0.00000 -0.03671 -0.03671 2.06093 R11 2.02201 0.01364 0.00000 0.02401 0.02401 2.04601 R12 2.02201 0.01361 0.00000 0.02396 0.02396 2.04597 R13 2.02201 0.01422 0.00000 0.02502 0.02502 2.04703 R14 2.02201 0.01362 0.00000 0.02397 0.02397 2.04598 R15 2.02201 0.01364 0.00000 0.02400 0.02400 2.04601 R16 2.02201 0.01420 0.00000 0.02499 0.02499 2.04700 A1 1.57082 -0.01464 0.00000 -0.03835 -0.03857 1.53226 A2 1.99085 0.00416 0.00000 0.01604 0.01534 2.00618 A3 1.99117 0.00500 0.00000 0.00509 0.00602 1.99718 A4 1.99129 -0.00002 0.00000 -0.00739 -0.00679 1.98450 A5 1.99112 0.00953 0.00000 0.02217 0.02167 2.01279 A6 1.91132 -0.00441 0.00000 -0.00129 -0.00154 1.90979 A7 1.57076 -0.01464 0.00000 -0.03836 -0.03857 1.53219 A8 1.99108 0.00417 0.00000 0.01614 0.01544 2.00652 A9 1.99105 0.00495 0.00000 0.00483 0.00576 1.99681 A10 1.99101 -0.00001 0.00000 -0.00731 -0.00671 1.98430 A11 1.99124 0.00955 0.00000 0.02226 0.02175 2.01299 A12 1.91141 -0.00441 0.00000 -0.00130 -0.00154 1.90987 A13 1.57083 0.01463 0.00000 0.03834 0.03745 1.60829 A14 1.99091 0.00731 0.00000 0.07599 0.06852 2.05942 A15 1.99094 0.00991 0.00000 0.08983 0.08364 2.07458 A16 1.57077 0.01465 0.00000 0.03838 0.03750 1.60827 A17 1.99128 0.00727 0.00000 0.07581 0.06834 2.05962 A18 1.99128 0.00987 0.00000 0.08969 0.08351 2.07478 A19 1.91063 0.00275 0.00000 0.00979 0.00972 1.92035 A20 1.91063 0.00206 0.00000 0.00658 0.00654 1.91717 A21 1.91063 0.00477 0.00000 0.01671 0.01663 1.92726 A22 1.91063 -0.00259 0.00000 -0.00943 -0.00946 1.90118 A23 1.91063 -0.00332 0.00000 -0.01040 -0.01051 1.90012 A24 1.91063 -0.00366 0.00000 -0.01324 -0.01329 1.89734 A25 1.91063 0.00273 0.00000 0.00975 0.00968 1.92031 A26 1.91063 0.00202 0.00000 0.00645 0.00641 1.91704 A27 1.91063 0.00486 0.00000 0.01705 0.01696 1.92759 A28 1.91063 -0.00258 0.00000 -0.00941 -0.00944 1.90120 A29 1.91063 -0.00335 0.00000 -0.01048 -0.01059 1.90004 A30 1.91063 -0.00369 0.00000 -0.01336 -0.01341 1.89722 D1 0.00017 -0.00960 0.00000 -0.04533 -0.04461 -0.04444 D2 -2.03383 -0.00320 0.00000 -0.02159 -0.02100 -2.05484 D3 2.03443 -0.00513 0.00000 -0.03852 -0.03823 1.99620 D4 -2.03413 -0.00320 0.00000 -0.02149 -0.02091 -2.05504 D5 2.21505 0.00320 0.00000 0.00224 0.00270 2.21775 D6 0.00013 0.00127 0.00000 -0.01469 -0.01452 -0.01440 D7 2.03436 -0.00515 0.00000 -0.03857 -0.03828 1.99608 D8 0.00035 0.00125 0.00000 -0.01484 -0.01467 -0.01432 D9 -2.21457 -0.00068 0.00000 -0.03177 -0.03189 -2.24646 D10 -0.00017 0.00959 0.00000 0.04531 0.04759 0.04741 D11 -2.03454 -0.01039 0.00000 -0.09109 -0.09208 -2.12662 D12 2.03373 0.00692 0.00000 0.04243 0.04457 2.07831 D13 -0.00063 -0.01307 0.00000 -0.09397 -0.09509 -0.09572 D14 -2.03440 0.00919 0.00000 0.05384 0.05581 -1.97859 D15 2.21442 -0.01080 0.00000 -0.08256 -0.08385 2.13057 D16 1.25290 0.00548 0.00000 0.01949 0.01952 1.27242 D17 -2.93589 0.00523 0.00000 0.01789 0.01789 -2.91801 D18 -0.84150 0.00493 0.00000 0.01591 0.01590 -0.82559 D19 3.02488 -0.00449 0.00000 -0.01255 -0.01272 3.01216 D20 -1.16391 -0.00474 0.00000 -0.01415 -0.01435 -1.17826 D21 0.93049 -0.00505 0.00000 -0.01613 -0.01634 0.91415 D22 -1.00242 -0.00050 0.00000 -0.00555 -0.00534 -1.00776 D23 1.09197 -0.00075 0.00000 -0.00715 -0.00697 1.08500 D24 -3.09682 -0.00105 0.00000 -0.00913 -0.00896 -3.10577 D25 -0.00017 0.00959 0.00000 0.04531 0.04759 0.04741 D26 -2.03410 -0.01042 0.00000 -0.09119 -0.09219 -2.12630 D27 2.03390 0.00694 0.00000 0.04257 0.04471 2.07861 D28 -0.00003 -0.01307 0.00000 -0.09394 -0.09507 -0.09510 D29 -2.03426 0.00924 0.00000 0.05411 0.05609 -1.97818 D30 2.21499 -0.01077 0.00000 -0.08240 -0.08369 2.13130 D31 1.20834 0.00552 0.00000 0.02000 0.02003 1.22837 D32 -2.98045 0.00528 0.00000 0.01847 0.01847 -2.96198 D33 -0.88606 0.00498 0.00000 0.01652 0.01651 -0.86955 D34 2.98024 -0.00447 0.00000 -0.01214 -0.01231 2.96793 D35 -1.20855 -0.00471 0.00000 -0.01367 -0.01387 -1.22242 D36 0.88584 -0.00501 0.00000 -0.01562 -0.01584 0.87001 D37 -1.04728 -0.00045 0.00000 -0.00496 -0.00475 -1.05203 D38 1.04712 -0.00069 0.00000 -0.00649 -0.00631 1.04080 D39 3.14151 -0.00099 0.00000 -0.00845 -0.00828 3.13323 D40 0.00017 -0.00959 0.00000 -0.04531 -0.04822 -0.04805 D41 2.03454 0.00806 0.00000 0.07867 0.07937 2.11391 D42 2.03408 0.00809 0.00000 0.07882 0.07951 2.11359 D43 -2.21474 0.02575 0.00000 0.20280 0.20710 -2.00764 Item Value Threshold Converged? Maximum Force 0.086594 0.000450 NO RMS Force 0.012488 0.000300 NO Maximum Displacement 0.105401 0.001800 NO RMS Displacement 0.031248 0.001200 NO Predicted change in Energy=-3.536029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113886 -0.082900 0.000158 2 6 0 1.663712 -0.082869 -0.000208 3 6 0 1.604637 1.444977 -0.034341 4 6 0 0.172790 1.444919 0.033905 5 1 0 -0.353327 -0.530736 0.899859 6 1 0 2.131287 -0.530664 -0.899748 7 1 0 2.092139 1.957746 -0.864311 8 1 0 -0.314962 1.958041 0.863487 9 6 0 2.297953 -0.687320 1.259006 10 1 0 2.140180 -1.758330 1.276091 11 1 0 3.362279 -0.488939 1.265928 12 1 0 1.857964 -0.254155 2.149056 13 6 0 -0.520877 -0.687463 -1.258816 14 1 0 -0.401937 -1.763584 -1.253809 15 1 0 -1.577033 -0.450936 -1.287623 16 1 0 -0.050903 -0.287283 -2.148960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549825 0.000000 3 C 2.134933 1.529369 0.000000 4 C 1.529327 2.134982 1.433473 0.000000 5 H 1.108290 2.253697 2.934245 2.220335 0.000000 6 H 2.253936 1.108296 2.220236 2.934340 3.067881 7 H 2.970695 2.257063 1.090614 2.180294 3.909621 8 H 2.257141 2.970931 2.180410 1.090597 2.489338 9 C 2.592328 1.534028 2.588460 3.250174 2.680072 10 H 2.922488 2.159429 3.502174 3.959098 2.804660 11 H 3.509857 2.157110 2.918911 3.928171 3.733829 12 H 2.772886 2.164812 2.778210 3.193827 2.554759 13 C 1.534092 2.592692 3.250300 2.588311 2.170833 14 H 2.159446 2.943335 3.975966 3.504712 2.482048 15 H 2.157091 3.506471 3.910016 2.898721 2.507769 16 H 2.165096 2.756597 3.195803 2.795615 3.073439 6 7 8 9 10 6 H 0.000000 7 H 2.488971 0.000000 8 H 3.909832 2.963008 0.000000 9 C 2.170838 3.398118 3.739210 0.000000 10 H 2.498304 4.288689 4.473185 1.082704 0.000000 11 H 2.491433 3.483883 4.435287 1.082678 1.762096 12 H 3.073495 3.745361 3.356800 1.083241 1.761890 13 C 2.680949 3.739066 3.397832 3.779580 3.828020 14 H 2.839484 4.496712 4.282639 3.842133 3.586472 15 H 3.729402 4.409509 3.467458 4.642920 4.701020 16 H 2.526206 3.359034 3.766437 4.158291 4.323865 11 12 13 14 15 11 H 0.000000 12 H 1.760114 0.000000 13 C 4.636016 4.178544 0.000000 14 H 4.705647 4.354884 1.082685 0.000000 15 H 5.560474 4.862992 1.082701 1.762111 0.000000 16 H 4.832385 4.702958 1.083224 1.761813 1.760044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.636247 -0.212268 -0.442072 2 6 0 -0.636486 -0.212076 0.442298 3 6 0 -0.568525 1.315770 0.436313 4 6 0 0.568586 1.315551 -0.436511 5 1 0 0.506782 -0.660318 -1.447456 6 1 0 -0.507392 -0.659657 1.447945 7 1 0 -0.495503 1.828743 1.395983 8 1 0 0.495969 1.828469 -1.396221 9 6 0 -1.875699 -0.816694 -0.230034 10 1 0 -1.755838 -1.887724 -0.333839 11 1 0 -2.753831 -0.618204 0.371363 12 1 0 -2.022038 -0.383739 -1.212147 13 6 0 1.875777 -0.816664 0.230020 14 1 0 1.775252 -1.892773 0.293981 15 1 0 2.759674 -0.580241 -0.348834 16 1 0 1.997525 -0.416272 1.229139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2373685 3.2641526 2.4409224 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5460492891 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000044 -0.004125 -0.000027 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.986596564073E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0047 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 -0.020526322 -0.003409697 -0.004030913 2 6 0.020526109 -0.003420867 0.004037078 3 6 -0.069677490 -0.011070705 -0.061215523 4 6 0.069699218 -0.011040204 0.061185157 5 1 0.000667202 -0.000424895 -0.000528209 6 1 -0.000714241 -0.000486174 0.000543205 7 1 0.015186566 0.011478041 0.027881259 8 1 -0.015175007 0.011450517 -0.027879584 9 6 -0.007881027 0.007805143 -0.014417452 10 1 -0.000192196 -0.006583319 0.001605819 11 1 0.006804287 0.000647940 0.001787905 12 1 -0.000889197 0.001595542 0.007046373 13 6 0.007916002 0.007771587 0.014438180 14 1 0.000034214 -0.006599932 -0.001520677 15 1 -0.006771772 0.000823179 -0.001874859 16 1 0.000993655 0.001463843 -0.007057760 ------------------------------------------------------------------- Cartesian Forces: Max 0.069699218 RMS 0.021206997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039601790 RMS 0.007090593 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.84D-02 DEPred=-3.54D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D-01 1.3936D+00 Trust test= 1.08D+00 RLast= 4.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.02036 0.02204 Eigenvalues --- 0.03207 0.03263 0.05228 0.05355 0.05573 Eigenvalues --- 0.05575 0.05595 0.05631 0.05632 0.06436 Eigenvalues --- 0.07272 0.08740 0.09530 0.11391 0.15879 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.18713 0.23160 0.26231 0.27494 0.28451 Eigenvalues --- 0.28519 0.31788 0.32579 0.32598 0.32600 Eigenvalues --- 0.32792 0.36893 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 RFO step: Lambda=-1.23575261D-02 EMin= 2.24315880D-03 Quartic linear search produced a step of 1.03442. Iteration 1 RMS(Cart)= 0.05358884 RMS(Int)= 0.03536740 Iteration 2 RMS(Cart)= 0.02497255 RMS(Int)= 0.00802015 Iteration 3 RMS(Cart)= 0.00115656 RMS(Int)= 0.00792660 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00792659 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00792659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92875 0.00399 0.01286 0.03736 0.04249 2.97124 R2 2.89001 0.00113 -0.02709 0.04612 0.01951 2.90952 R3 2.09436 -0.00054 -0.00333 0.00158 -0.00175 2.09261 R4 2.89901 -0.00553 -0.01155 -0.01914 -0.03069 2.86832 R5 2.89009 0.00113 -0.02702 0.04605 0.01952 2.90961 R6 2.09438 -0.00055 -0.00335 0.00156 -0.00178 2.09259 R7 2.89889 -0.00552 -0.01167 -0.01890 -0.03057 2.86832 R8 2.70887 -0.03960 -0.21455 0.02143 -0.18515 2.52372 R9 2.06096 -0.00903 -0.03794 0.00154 -0.03640 2.02456 R10 2.06093 -0.00903 -0.03797 0.00158 -0.03639 2.02454 R11 2.04601 0.00657 0.02483 -0.00080 0.02403 2.07005 R12 2.04597 0.00682 0.02478 0.00054 0.02532 2.07128 R13 2.04703 0.00679 0.02588 -0.00111 0.02478 2.07181 R14 2.04598 0.00656 0.02480 -0.00080 0.02400 2.06998 R15 2.04601 0.00684 0.02483 0.00056 0.02539 2.07139 R16 2.04700 0.00677 0.02585 -0.00115 0.02470 2.07170 A1 1.53226 -0.00767 -0.03990 -0.00072 -0.03871 1.49354 A2 2.00618 0.00285 0.01587 0.00918 0.02272 2.02890 A3 1.99718 0.00165 0.00622 -0.01555 -0.00805 1.98914 A4 1.98450 0.00014 -0.00702 0.02111 0.01304 1.99754 A5 2.01279 0.00492 0.02242 -0.00818 0.01372 2.02651 A6 1.90979 -0.00216 -0.00159 -0.00442 -0.00558 1.90421 A7 1.53219 -0.00766 -0.03990 -0.00071 -0.03870 1.49348 A8 2.00652 0.00286 0.01597 0.00910 0.02275 2.02927 A9 1.99681 0.00162 0.00596 -0.01555 -0.00831 1.98850 A10 1.98430 0.00015 -0.00694 0.02110 0.01312 1.99742 A11 2.01299 0.00493 0.02250 -0.00817 0.01380 2.02680 A12 1.90987 -0.00216 -0.00160 -0.00438 -0.00554 1.90433 A13 1.60829 0.00738 0.03874 0.00373 0.03913 1.64742 A14 2.05942 0.00457 0.07088 0.04788 0.07778 2.13720 A15 2.07458 0.00900 0.08652 0.09964 0.15893 2.23350 A16 1.60827 0.00738 0.03879 0.00368 0.03916 1.64742 A17 2.05962 0.00455 0.07069 0.04789 0.07764 2.13727 A18 2.07478 0.00898 0.08638 0.09957 0.15876 2.23355 A19 1.92035 0.00153 0.01005 0.00039 0.01027 1.93062 A20 1.91717 0.00160 0.00676 0.00617 0.01279 1.92996 A21 1.92726 0.00295 0.01720 0.00344 0.02043 1.94769 A22 1.90118 -0.00165 -0.00978 -0.00135 -0.01123 1.88995 A23 1.90012 -0.00209 -0.01087 -0.00402 -0.01512 1.88500 A24 1.89734 -0.00248 -0.01375 -0.00484 -0.01877 1.87857 A25 1.92031 0.00154 0.01001 0.00057 0.01042 1.93073 A26 1.91704 0.00157 0.00663 0.00603 0.01253 1.92957 A27 1.92759 0.00298 0.01754 0.00322 0.02055 1.94815 A28 1.90120 -0.00164 -0.00976 -0.00127 -0.01113 1.89007 A29 1.90004 -0.00210 -0.01095 -0.00399 -0.01518 1.88486 A30 1.89722 -0.00249 -0.01387 -0.00477 -0.01882 1.87840 D1 -0.04444 -0.00528 -0.04615 0.06078 0.01201 -0.03243 D2 -2.05484 -0.00215 -0.02173 0.03596 0.01309 -2.04175 D3 1.99620 -0.00324 -0.03955 0.04843 0.00764 2.00384 D4 -2.05504 -0.00214 -0.02163 0.03595 0.01318 -2.04186 D5 2.21775 0.00099 0.00279 0.01112 0.01426 2.23201 D6 -0.01440 -0.00010 -0.01502 0.02359 0.00881 -0.00559 D7 1.99608 -0.00325 -0.03960 0.04841 0.00756 2.00364 D8 -0.01432 -0.00012 -0.01517 0.02358 0.00864 -0.00568 D9 -2.24646 -0.00121 -0.03299 0.03605 0.00319 -2.24328 D10 0.04741 0.00635 0.04923 -0.06447 -0.01003 0.03739 D11 -2.12662 -0.01131 -0.09525 -0.20668 -0.30173 -2.42834 D12 2.07831 0.00592 0.04611 -0.05098 -0.00103 2.07727 D13 -0.09572 -0.01174 -0.09837 -0.19318 -0.29273 -0.38845 D14 -1.97859 0.00746 0.05773 -0.04512 0.01633 -1.96226 D15 2.13057 -0.01020 -0.08674 -0.18732 -0.27537 1.85519 D16 1.27242 0.00312 0.02020 0.00069 0.01957 1.29199 D17 -2.91801 0.00305 0.01850 0.00327 0.02039 -2.89761 D18 -0.82559 0.00285 0.01645 0.00323 0.01831 -0.80728 D19 3.01216 -0.00274 -0.01316 -0.01328 -0.02522 2.98695 D20 -1.17826 -0.00281 -0.01485 -0.01071 -0.02439 -1.20265 D21 0.91415 -0.00301 -0.01690 -0.01074 -0.02648 0.88767 D22 -1.00776 -0.00031 -0.00552 0.00520 -0.00011 -1.00787 D23 1.08500 -0.00039 -0.00721 0.00778 0.00072 1.08572 D24 -3.10577 -0.00059 -0.00926 0.00774 -0.00137 -3.10714 D25 0.04741 0.00635 0.04922 -0.06447 -0.01003 0.03738 D26 -2.12630 -0.01133 -0.09537 -0.20673 -0.30191 -2.42821 D27 2.07861 0.00593 0.04625 -0.05106 -0.00097 2.07764 D28 -0.09510 -0.01174 -0.09834 -0.19333 -0.29286 -0.38796 D29 -1.97818 0.00750 0.05802 -0.04512 0.01661 -1.96156 D30 2.13130 -0.01018 -0.08657 -0.18738 -0.27527 1.85603 D31 1.22837 0.00316 0.02072 0.00117 0.02057 1.24894 D32 -2.96198 0.00309 0.01911 0.00363 0.02135 -2.94063 D33 -0.86955 0.00289 0.01708 0.00373 0.01943 -0.85012 D34 2.96793 -0.00271 -0.01273 -0.01279 -0.02430 2.94363 D35 -1.22242 -0.00278 -0.01435 -0.01034 -0.02352 -1.24594 D36 0.87001 -0.00298 -0.01638 -0.01024 -0.02545 0.84456 D37 -1.05203 -0.00026 -0.00492 0.00575 0.00104 -1.05099 D38 1.04080 -0.00034 -0.00653 0.00820 0.00182 1.04262 D39 3.13323 -0.00053 -0.00856 0.00830 -0.00010 3.13313 D40 -0.04805 -0.00648 -0.04988 0.06548 0.00987 -0.03818 D41 2.11391 0.00787 0.08210 0.16756 0.25582 2.36973 D42 2.11359 0.00789 0.08225 0.16755 0.25598 2.36957 D43 -2.00764 0.02224 0.21423 0.26964 0.50193 -1.50571 Item Value Threshold Converged? Maximum Force 0.039602 0.000450 NO RMS Force 0.007091 0.000300 NO Maximum Displacement 0.402385 0.001800 NO RMS Displacement 0.077102 0.001200 NO Predicted change in Energy=-4.111844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102893 -0.096809 0.014834 2 6 0 1.674921 -0.096769 -0.014991 3 6 0 1.555507 1.438122 -0.037932 4 6 0 0.222124 1.438056 0.037149 5 1 0 -0.369813 -0.532971 0.916258 6 1 0 2.148018 -0.533086 -0.916120 7 1 0 2.181112 2.054310 -0.651708 8 1 0 -0.403595 2.054482 0.650553 9 6 0 2.314270 -0.699020 1.222906 10 1 0 2.174620 -1.785378 1.239442 11 1 0 3.390128 -0.490265 1.241203 12 1 0 1.880440 -0.287600 2.141882 13 6 0 -0.537296 -0.699182 -1.222574 14 1 0 -0.436070 -1.789868 -1.217244 15 1 0 -1.604664 -0.452904 -1.262357 16 1 0 -0.074810 -0.320612 -2.141626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572310 0.000000 3 C 2.113973 1.539699 0.000000 4 C 1.539650 2.114007 1.335495 0.000000 5 H 1.107364 2.288762 2.915912 2.237894 0.000000 6 H 2.289006 1.107352 2.237843 2.916023 3.114014 7 H 3.064405 2.299734 1.071350 2.166086 3.957241 8 H 2.299722 3.064482 2.166100 1.071340 2.601279 9 C 2.590808 1.517849 2.594766 3.217171 2.706641 10 H 2.939895 2.162106 3.522206 3.955790 2.854314 11 H 3.530538 2.162128 2.953083 3.899284 3.774197 12 H 2.778562 2.175030 2.799158 3.187131 2.574102 13 C 1.517851 2.591343 3.217338 2.594495 2.151808 14 H 2.162162 2.961128 3.972036 3.525083 2.477097 15 H 2.161891 3.526816 3.880963 2.932848 2.505520 16 H 2.175313 2.763013 3.190079 2.815696 3.079412 6 7 8 9 10 6 H 0.000000 7 H 2.601081 0.000000 8 H 3.957360 2.894235 0.000000 9 C 2.151885 3.333577 3.911029 0.000000 10 H 2.493068 4.280151 4.662457 1.095422 0.000000 11 H 2.489721 3.394067 4.606184 1.096077 1.776170 12 H 3.079486 3.657744 3.595306 1.096353 1.773211 13 C 2.707843 3.911182 3.333038 3.756567 3.820448 14 H 2.889236 4.684781 4.274195 3.835186 3.584832 15 H 3.769474 4.581606 3.374726 4.647058 4.724137 16 H 2.547150 3.598512 3.680413 4.143787 4.317070 11 12 13 14 15 11 H 0.000000 12 H 1.769591 0.000000 13 C 4.640958 4.163461 0.000000 14 H 4.729980 4.348190 1.095386 0.000000 15 H 5.587231 4.874641 1.096134 1.776265 0.000000 16 H 4.845421 4.708772 1.096297 1.773049 1.769483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.647197 -0.219191 -0.445839 2 6 0 -0.647540 -0.218842 0.446247 3 6 0 -0.535311 1.316033 0.398936 4 6 0 0.535412 1.315689 -0.399250 5 1 0 0.544206 -0.655733 -1.458301 6 1 0 -0.545022 -0.654780 1.459003 7 1 0 -0.718534 1.932536 1.255757 8 1 0 0.718912 1.931799 -1.256282 9 6 0 -1.863681 -0.821369 -0.233331 10 1 0 -1.756305 -1.907759 -0.323756 11 1 0 -2.771124 -0.612415 0.344829 12 1 0 -2.008796 -0.410326 -1.239301 13 6 0 1.863790 -0.821290 0.233316 14 1 0 1.776439 -1.911958 0.285118 15 1 0 2.775997 -0.575203 -0.322408 16 1 0 1.985031 -0.442338 1.254864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2370582 3.3097826 2.4371409 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6658217277 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000055 0.006848 0.000001 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.627251367491E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0030 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 -0.007134838 -0.001192502 -0.001616690 2 6 0.007146547 -0.001204026 0.001643170 3 6 0.015563223 -0.010381018 -0.048993470 4 6 -0.015528883 -0.010349198 0.048972466 5 1 0.003613673 0.001242777 0.000462344 6 1 -0.003652628 0.001184828 -0.000451511 7 1 0.011508836 0.008397804 0.021029388 8 1 -0.011508336 0.008383994 -0.021026881 9 6 -0.000194275 0.002941224 -0.001344058 10 1 0.000358079 -0.000233089 0.000758532 11 1 0.000287702 -0.000400214 0.000982783 12 1 0.000797008 -0.000341689 0.000716037 13 6 0.000206421 0.002909537 0.001349202 14 1 -0.000310644 -0.000229320 -0.000798786 15 1 -0.000304264 -0.000453007 -0.000949061 16 1 -0.000847623 -0.000276100 -0.000733464 ------------------------------------------------------------------- Cartesian Forces: Max 0.048993470 RMS 0.012036639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026506021 RMS 0.004349163 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.59D-02 DEPred=-4.11D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0216D+00 Trust test= 8.74D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00259 0.01226 0.01482 Eigenvalues --- 0.02975 0.03131 0.05163 0.05401 0.05403 Eigenvalues --- 0.05496 0.05497 0.05545 0.06370 0.06465 Eigenvalues --- 0.07470 0.09898 0.09920 0.11520 0.15768 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.18833 0.25790 0.25901 0.28301 0.28519 Eigenvalues --- 0.29055 0.32222 0.32598 0.32600 0.32614 Eigenvalues --- 0.36405 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39171 RFO step: Lambda=-2.19329105D-02 EMin= 2.36817488D-03 Quartic linear search produced a step of 0.56424. Iteration 1 RMS(Cart)= 0.04865863 RMS(Int)= 0.04376552 Iteration 2 RMS(Cart)= 0.02459892 RMS(Int)= 0.01048217 Iteration 3 RMS(Cart)= 0.00195753 RMS(Int)= 0.01022591 Iteration 4 RMS(Cart)= 0.00003140 RMS(Int)= 0.01022588 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.01022588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97124 0.00652 0.02397 0.01607 0.03066 3.00190 R2 2.90952 -0.00198 0.01101 -0.02069 -0.00933 2.90019 R3 2.09261 -0.00166 -0.00099 -0.00574 -0.00673 2.08588 R4 2.86832 0.00068 -0.01732 0.01581 -0.00151 2.86681 R5 2.90961 -0.00199 0.01102 -0.02073 -0.00935 2.90026 R6 2.09259 -0.00166 -0.00101 -0.00574 -0.00675 2.08584 R7 2.86832 0.00065 -0.01725 0.01564 -0.00161 2.86671 R8 2.52372 0.02651 -0.10447 0.17083 0.07640 2.60012 R9 2.02456 -0.00050 -0.02054 0.01086 -0.00968 2.01487 R10 2.02454 -0.00049 -0.02053 0.01086 -0.00967 2.01487 R11 2.07005 0.00020 0.01356 -0.00766 0.00590 2.07595 R12 2.07128 0.00022 0.01429 -0.00817 0.00611 2.07740 R13 2.07181 0.00016 0.01398 -0.00802 0.00596 2.07777 R14 2.06998 0.00020 0.01354 -0.00765 0.00589 2.07587 R15 2.07139 0.00023 0.01432 -0.00818 0.00615 2.07754 R16 2.07170 0.00016 0.01394 -0.00797 0.00597 2.07767 A1 1.49354 0.00335 -0.02184 0.02574 0.00725 1.50080 A2 2.02890 -0.00081 0.01282 -0.01619 -0.00724 2.02166 A3 1.98914 -0.00216 -0.00454 0.00128 -0.00143 1.98770 A4 1.99754 -0.00231 0.00736 -0.01482 -0.00941 1.98813 A5 2.02651 -0.00092 0.00774 -0.01668 -0.00963 2.01688 A6 1.90421 0.00251 -0.00315 0.01809 0.01620 1.92041 A7 1.49348 0.00335 -0.02184 0.02574 0.00727 1.50075 A8 2.02927 -0.00081 0.01284 -0.01613 -0.00716 2.02211 A9 1.98850 -0.00218 -0.00469 0.00116 -0.00170 1.98680 A10 1.99742 -0.00231 0.00740 -0.01473 -0.00928 1.98814 A11 2.02680 -0.00092 0.00779 -0.01664 -0.00955 2.01724 A12 1.90433 0.00251 -0.00313 0.01804 0.01618 1.92050 A13 1.64742 -0.00344 0.02208 -0.02654 -0.00811 1.63931 A14 2.13720 0.00307 0.04388 0.06559 0.05618 2.19338 A15 2.23350 0.00757 0.08967 0.07927 0.13550 2.36901 A16 1.64742 -0.00344 0.02209 -0.02657 -0.00811 1.63932 A17 2.13727 0.00307 0.04381 0.06557 0.05613 2.19340 A18 2.23355 0.00757 0.08958 0.07926 0.13543 2.36898 A19 1.93062 0.00077 0.00579 0.00181 0.00750 1.93812 A20 1.92996 0.00108 0.00722 0.00228 0.00940 1.93937 A21 1.94769 0.00109 0.01153 -0.00044 0.01098 1.95867 A22 1.88995 -0.00094 -0.00633 -0.00192 -0.00833 1.88162 A23 1.88500 -0.00093 -0.00853 -0.00026 -0.00890 1.87610 A24 1.87857 -0.00123 -0.01059 -0.00166 -0.01236 1.86622 A25 1.93073 0.00079 0.00588 0.00190 0.00768 1.93841 A26 1.92957 0.00107 0.00707 0.00228 0.00926 1.93883 A27 1.94815 0.00110 0.01160 -0.00040 0.01108 1.95923 A28 1.89007 -0.00094 -0.00628 -0.00201 -0.00835 1.88171 A29 1.88486 -0.00094 -0.00857 -0.00024 -0.00891 1.87595 A30 1.87840 -0.00123 -0.01062 -0.00175 -0.01247 1.86593 D1 -0.03243 -0.00232 0.00678 -0.02164 -0.01772 -0.05015 D2 -2.04175 -0.00131 0.00739 -0.01582 -0.00993 -2.05168 D3 2.00384 -0.00209 0.00431 -0.02805 -0.02516 1.97868 D4 -2.04186 -0.00130 0.00744 -0.01570 -0.00976 -2.05162 D5 2.23201 -0.00029 0.00805 -0.00988 -0.00197 2.23004 D6 -0.00559 -0.00108 0.00497 -0.02211 -0.01720 -0.02279 D7 2.00364 -0.00210 0.00427 -0.02805 -0.02522 1.97842 D8 -0.00568 -0.00109 0.00487 -0.02223 -0.01742 -0.02310 D9 -2.24328 -0.00187 0.00180 -0.03446 -0.03266 -2.27593 D10 0.03739 0.00226 -0.00566 0.02215 0.01855 0.05594 D11 -2.42834 -0.00807 -0.17025 -0.12706 -0.28869 -2.71704 D12 2.07727 0.00260 -0.00058 0.01419 0.01257 2.08985 D13 -0.38845 -0.00772 -0.16517 -0.13502 -0.29468 -0.68313 D14 -1.96226 0.00312 0.00921 0.01007 0.01790 -1.94437 D15 1.85519 -0.00720 -0.15538 -0.13915 -0.28935 1.56584 D16 1.29199 -0.00113 0.01104 -0.01293 -0.00433 1.28766 D17 -2.89761 -0.00110 0.01151 -0.01272 -0.00366 -2.90127 D18 -0.80728 -0.00121 0.01033 -0.01366 -0.00577 -0.81306 D19 2.98695 0.00132 -0.01423 0.01080 -0.00114 2.98580 D20 -1.20265 0.00135 -0.01376 0.01102 -0.00048 -1.20313 D21 0.88767 0.00123 -0.01494 0.01008 -0.00259 0.88508 D22 -1.00787 -0.00041 -0.00006 -0.00786 -0.00774 -1.01561 D23 1.08572 -0.00038 0.00041 -0.00765 -0.00708 1.07864 D24 -3.10714 -0.00049 -0.00077 -0.00859 -0.00919 -3.11633 D25 0.03738 0.00226 -0.00566 0.02215 0.01855 0.05594 D26 -2.42821 -0.00808 -0.17035 -0.12710 -0.28883 -2.71704 D27 2.07764 0.00261 -0.00055 0.01427 0.01269 2.09033 D28 -0.38796 -0.00772 -0.16524 -0.13497 -0.29470 -0.68265 D29 -1.96156 0.00314 0.00937 0.01018 0.01817 -1.94339 D30 1.85603 -0.00719 -0.15532 -0.13907 -0.28922 1.56681 D31 1.24894 -0.00109 0.01161 -0.01151 -0.00234 1.24660 D32 -2.94063 -0.00106 0.01205 -0.01126 -0.00167 -2.94229 D33 -0.85012 -0.00117 0.01096 -0.01212 -0.00361 -0.85373 D34 2.94363 0.00135 -0.01371 0.01219 0.00076 2.94439 D35 -1.24594 0.00138 -0.01327 0.01244 0.00144 -1.24451 D36 0.84456 0.00127 -0.01436 0.01158 -0.00050 0.84406 D37 -1.05099 -0.00036 0.00059 -0.00637 -0.00560 -1.05659 D38 1.04262 -0.00034 0.00103 -0.00612 -0.00493 1.03770 D39 3.13313 -0.00044 -0.00006 -0.00698 -0.00687 3.12626 D40 -0.03818 -0.00242 0.00557 -0.02309 -0.01972 -0.05790 D41 2.36973 0.00563 0.14434 0.12650 0.28123 2.65096 D42 2.36957 0.00564 0.14443 0.12654 0.28138 2.65095 D43 -1.50571 0.01368 0.28321 0.27614 0.58233 -0.92338 Item Value Threshold Converged? Maximum Force 0.026506 0.000450 NO RMS Force 0.004349 0.000300 NO Maximum Displacement 0.358575 0.001800 NO RMS Displacement 0.069756 0.001200 NO Predicted change in Energy=-2.422424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095240 -0.112438 0.027573 2 6 0 1.682812 -0.112509 -0.027796 3 6 0 1.574179 1.417992 -0.062901 4 6 0 0.203908 1.418042 0.061707 5 1 0 -0.354360 -0.549409 0.936031 6 1 0 2.132832 -0.550032 -0.935752 7 1 0 2.304554 2.084154 -0.462422 8 1 0 -0.526436 2.084485 0.460804 9 6 0 2.339354 -0.694322 1.209832 10 1 0 2.201470 -1.783259 1.254628 11 1 0 3.419791 -0.491635 1.217426 12 1 0 1.927648 -0.270633 2.137142 13 6 0 -0.562604 -0.694460 -1.209335 14 1 0 -0.461424 -1.788042 -1.232775 15 1 0 -1.635312 -0.455274 -1.236495 16 1 0 -0.123866 -0.302157 -2.137995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588537 0.000000 3 C 2.130178 1.534753 0.000000 4 C 1.534712 2.130200 1.375924 0.000000 5 H 1.103803 2.295629 2.930493 2.224178 0.000000 6 H 2.295923 1.103779 2.224203 2.930696 3.112827 7 H 3.153756 2.323960 1.066225 2.265199 3.995140 8 H 2.323928 3.153774 2.265185 1.066221 2.681949 9 C 2.602378 1.516995 2.582094 3.215649 2.711468 10 H 2.955252 2.169106 3.518150 3.957479 2.855899 11 H 3.551363 2.170579 2.948253 3.914646 3.785067 12 H 2.798754 2.184468 2.795815 3.182818 2.593828 13 C 1.517053 2.603189 3.215992 2.581812 2.160324 14 H 2.169332 2.976094 3.973781 3.520983 2.499879 15 H 2.170303 3.548012 3.897086 2.928715 2.523800 16 H 2.184876 2.784420 3.185637 2.811620 3.092555 6 7 8 9 10 6 H 0.000000 7 H 2.681877 0.000000 8 H 3.995341 2.977726 0.000000 9 C 2.160324 3.243081 4.061473 0.000000 10 H 2.514622 4.232702 4.799070 1.098545 0.000000 11 H 2.509153 3.271136 4.773005 1.099311 1.775945 12 H 3.092384 3.527720 3.791994 1.099508 1.772525 13 C 2.713131 4.061917 3.242407 3.778059 3.859625 14 H 2.889820 4.820579 4.227162 3.873875 3.643927 15 H 3.781314 4.750835 3.249739 4.673288 4.763416 16 H 2.568952 3.794635 3.551321 4.174828 4.371583 11 12 13 14 15 11 H 0.000000 12 H 1.766694 0.000000 13 C 4.667953 4.192838 0.000000 14 H 4.769485 4.400743 1.098503 0.000000 15 H 5.619352 4.910214 1.099386 1.776034 0.000000 16 H 4.883878 4.741993 1.099455 1.772350 1.766527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.655758 -0.228157 -0.447533 2 6 0 -0.656213 -0.227747 0.448113 3 6 0 -0.545702 1.302741 0.418784 4 6 0 0.545617 1.302335 -0.419184 5 1 0 0.549967 -0.665732 -1.455361 6 1 0 -0.551010 -0.664666 1.456261 7 1 0 -0.949312 1.969320 1.146525 8 1 0 0.949375 1.968362 -1.147344 9 6 0 -1.872745 -0.810021 -0.246351 10 1 0 -1.780136 -1.899020 -0.357284 11 1 0 -2.789837 -0.607030 0.324808 12 1 0 -2.020673 -0.386935 -1.250360 13 6 0 1.873053 -0.809719 0.246319 14 1 0 1.800127 -1.903260 0.320876 15 1 0 2.794056 -0.570824 -0.304437 16 1 0 1.998826 -0.416805 1.265437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2850002 3.2515387 2.4180028 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2480789449 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000068 0.006181 -0.000023 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.434869035831E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0021 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 0.001512550 0.002292839 -0.002422513 2 6 -0.001530461 0.002284613 0.002397863 3 6 -0.036648072 -0.006588877 -0.019464615 4 6 0.036685757 -0.006560886 0.019449261 5 1 0.002979305 -0.000152468 0.000784576 6 1 -0.003019905 -0.000196913 -0.000784430 7 1 -0.000357937 0.003159639 0.013835509 8 1 0.000356644 0.003152316 -0.013835618 9 6 0.001516365 0.000611053 0.000738807 10 1 0.000142654 0.001376849 -0.000055296 11 1 -0.001395771 -0.000334962 -0.000073542 12 1 0.000412542 -0.000353144 -0.001414250 13 6 -0.001500847 0.000603685 -0.000706522 14 1 -0.000048354 0.001389248 0.000004466 15 1 0.001372276 -0.000428025 0.000124898 16 1 -0.000476747 -0.000254968 0.001421406 ------------------------------------------------------------------- Cartesian Forces: Max 0.036685757 RMS 0.009129287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030987794 RMS 0.003955941 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.92D-02 DEPred=-2.42D-02 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0944D+00 Trust test= 7.94D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00250 0.00530 0.01490 Eigenvalues --- 0.03025 0.03108 0.05276 0.05298 0.05307 Eigenvalues --- 0.05403 0.05406 0.05608 0.06353 0.07155 Eigenvalues --- 0.08090 0.10407 0.11452 0.13615 0.15747 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.18740 0.25684 0.25930 0.28290 0.28519 Eigenvalues --- 0.29224 0.31981 0.32596 0.32598 0.32600 Eigenvalues --- 0.36625 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.54333 RFO step: Lambda=-1.32602137D-02 EMin= 2.36819499D-03 Quartic linear search produced a step of 0.51492. Iteration 1 RMS(Cart)= 0.06424905 RMS(Int)= 0.04031279 Iteration 2 RMS(Cart)= 0.02050903 RMS(Int)= 0.00653764 Iteration 3 RMS(Cart)= 0.00177189 RMS(Int)= 0.00603640 Iteration 4 RMS(Cart)= 0.00003347 RMS(Int)= 0.00603635 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00603635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00190 -0.00931 0.01579 -0.02944 -0.02000 2.98190 R2 2.90019 -0.00300 -0.00481 -0.00695 -0.01122 2.88897 R3 2.08588 -0.00051 -0.00347 -0.00184 -0.00531 2.08058 R4 2.86681 -0.00091 -0.00078 -0.00487 -0.00565 2.86117 R5 2.90026 -0.00302 -0.00481 -0.00702 -0.01129 2.88897 R6 2.08584 -0.00051 -0.00348 -0.00184 -0.00532 2.08052 R7 2.86671 -0.00086 -0.00083 -0.00465 -0.00548 2.86122 R8 2.60012 -0.03099 0.03934 -0.11742 -0.07183 2.52829 R9 2.01487 -0.00346 -0.00499 -0.01083 -0.01581 1.99906 R10 2.01487 -0.00345 -0.00498 -0.01081 -0.01579 1.99908 R11 2.07595 -0.00138 0.00304 -0.00565 -0.00261 2.07334 R12 2.07740 -0.00143 0.00315 -0.00567 -0.00252 2.07488 R13 2.07777 -0.00148 0.00307 -0.00605 -0.00298 2.07479 R14 2.07587 -0.00139 0.00303 -0.00565 -0.00262 2.07325 R15 2.07754 -0.00144 0.00316 -0.00567 -0.00250 2.07504 R16 2.07767 -0.00148 0.00307 -0.00605 -0.00297 2.07470 A1 1.50080 -0.00384 0.00373 -0.01340 -0.00862 1.49218 A2 2.02166 -0.00045 -0.00373 -0.01359 -0.01950 2.00215 A3 1.98770 0.00238 -0.00074 0.00539 0.00611 1.99381 A4 1.98813 0.00109 -0.00485 0.01972 0.01394 2.00207 A5 2.01688 0.00084 -0.00496 -0.01240 -0.01737 1.99951 A6 1.92041 -0.00044 0.00834 0.00915 0.01805 1.93846 A7 1.50075 -0.00384 0.00374 -0.01338 -0.00859 1.49217 A8 2.02211 -0.00046 -0.00369 -0.01366 -0.01953 2.00258 A9 1.98680 0.00239 -0.00088 0.00552 0.00611 1.99291 A10 1.98814 0.00110 -0.00478 0.01969 0.01398 2.00212 A11 2.01724 0.00084 -0.00492 -0.01245 -0.01738 1.99986 A12 1.92050 -0.00044 0.00833 0.00913 0.01802 1.93852 A13 1.63931 0.00380 -0.00418 0.01764 0.01004 1.64934 A14 2.19338 0.00045 0.02893 0.01463 0.01497 2.20835 A15 2.36901 -0.00262 0.06977 -0.00917 0.03864 2.40764 A16 1.63932 0.00379 -0.00417 0.01762 0.01002 1.64934 A17 2.19340 0.00045 0.02890 0.01469 0.01500 2.20840 A18 2.36898 -0.00261 0.06974 -0.00914 0.03863 2.40761 A19 1.93812 0.00006 0.00386 -0.00050 0.00333 1.94145 A20 1.93937 0.00005 0.00484 0.00089 0.00570 1.94507 A21 1.95867 -0.00043 0.00565 -0.00493 0.00070 1.95937 A22 1.88162 -0.00001 -0.00429 0.00135 -0.00297 1.87864 A23 1.87610 0.00018 -0.00458 0.00132 -0.00328 1.87282 A24 1.86622 0.00018 -0.00636 0.00220 -0.00418 1.86203 A25 1.93841 0.00006 0.00396 -0.00045 0.00347 1.94188 A26 1.93883 0.00006 0.00477 0.00095 0.00569 1.94452 A27 1.95923 -0.00046 0.00571 -0.00518 0.00050 1.95974 A28 1.88171 -0.00001 -0.00430 0.00139 -0.00295 1.87877 A29 1.87595 0.00019 -0.00459 0.00142 -0.00319 1.87276 A30 1.86593 0.00018 -0.00642 0.00221 -0.00423 1.86170 D1 -0.05015 -0.00036 -0.00913 0.07193 0.06148 0.01132 D2 -2.05168 0.00040 -0.00511 0.05855 0.05276 -1.99892 D3 1.97868 -0.00086 -0.01296 0.05285 0.03918 2.01786 D4 -2.05162 0.00040 -0.00503 0.05852 0.05280 -1.99882 D5 2.23004 0.00116 -0.00101 0.04514 0.04409 2.27413 D6 -0.02279 -0.00010 -0.00886 0.03944 0.03051 0.00772 D7 1.97842 -0.00086 -0.01298 0.05286 0.03916 2.01758 D8 -0.02310 -0.00010 -0.00897 0.03948 0.03044 0.00734 D9 -2.27593 -0.00136 -0.01682 0.03378 0.01687 -2.25907 D10 0.05594 0.00101 0.00955 -0.07784 -0.06888 -0.01294 D11 -2.71704 -0.00189 -0.14866 -0.12430 -0.26544 -2.98248 D12 2.08985 -0.00110 0.00647 -0.09618 -0.09256 1.99728 D13 -0.68313 -0.00400 -0.15174 -0.14264 -0.28912 -0.97225 D14 -1.94437 0.00012 0.00921 -0.07548 -0.06924 -2.01360 D15 1.56584 -0.00278 -0.14899 -0.12194 -0.26580 1.30005 D16 1.28766 0.00124 -0.00223 -0.00190 -0.00519 1.28247 D17 -2.90127 0.00130 -0.00189 0.00019 -0.00276 -2.90403 D18 -0.81306 0.00127 -0.00297 0.00015 -0.00388 -0.81694 D19 2.98580 -0.00173 -0.00059 -0.02163 -0.02124 2.96457 D20 -1.20313 -0.00167 -0.00025 -0.01955 -0.01880 -1.22194 D21 0.88508 -0.00170 -0.00133 -0.01958 -0.01993 0.86515 D22 -1.01561 0.00017 -0.00399 0.00401 0.00010 -1.01551 D23 1.07864 0.00023 -0.00365 0.00610 0.00253 1.08117 D24 -3.11633 0.00019 -0.00473 0.00606 0.00141 -3.11492 D25 0.05594 0.00101 0.00955 -0.07784 -0.06888 -0.01294 D26 -2.71704 -0.00189 -0.14873 -0.12417 -0.26538 -2.98242 D27 2.09033 -0.00111 0.00653 -0.09625 -0.09257 1.99776 D28 -0.68265 -0.00400 -0.15175 -0.14258 -0.28907 -0.97172 D29 -1.94339 0.00012 0.00936 -0.07563 -0.06925 -2.01264 D30 1.56681 -0.00278 -0.14892 -0.12197 -0.26575 1.30106 D31 1.24660 0.00128 -0.00121 0.00062 -0.00165 1.24495 D32 -2.94229 0.00134 -0.00086 0.00258 0.00066 -2.94163 D33 -0.85373 0.00130 -0.00186 0.00266 -0.00026 -0.85399 D34 2.94439 -0.00169 0.00039 -0.01902 -0.01764 2.92675 D35 -1.24451 -0.00163 0.00074 -0.01706 -0.01533 -1.25984 D36 0.84406 -0.00166 -0.00026 -0.01698 -0.01625 0.82781 D37 -1.05659 0.00021 -0.00289 0.00653 0.00372 -1.05287 D38 1.03770 0.00026 -0.00254 0.00849 0.00604 1.04373 D39 3.12626 0.00023 -0.00354 0.00857 0.00512 3.13138 D40 -0.05790 -0.00092 -0.01015 0.08098 0.07125 0.01336 D41 2.65096 0.00394 0.14481 0.14575 0.29714 2.94809 D42 2.65095 0.00394 0.14489 0.14559 0.29707 2.94802 D43 -0.92338 0.00879 0.29985 0.21036 0.52295 -0.40043 Item Value Threshold Converged? Maximum Force 0.030988 0.000450 NO RMS Force 0.003956 0.000300 NO Maximum Displacement 0.511874 0.001800 NO RMS Displacement 0.083045 0.001200 NO Predicted change in Energy=-9.592385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100905 -0.111225 0.037383 2 6 0 1.677076 -0.111636 -0.037612 3 6 0 1.557899 1.412430 -0.024072 4 6 0 0.220786 1.412769 0.022270 5 1 0 -0.315872 -0.530922 0.966006 6 1 0 2.094083 -0.532486 -0.965573 7 1 0 2.338205 2.106562 -0.192498 8 1 0 -0.559180 2.107479 0.189932 9 6 0 2.355894 -0.701225 1.180613 10 1 0 2.221652 -1.789332 1.222748 11 1 0 3.435095 -0.499080 1.176005 12 1 0 1.961564 -0.286986 2.117824 13 6 0 -0.579409 -0.701153 -1.179808 14 1 0 -0.478832 -1.793435 -1.201517 15 1 0 -1.651755 -0.465297 -1.193424 16 1 0 -0.160323 -0.315958 -2.118603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577954 0.000000 3 C 2.109060 1.528779 0.000000 4 C 1.528776 2.109070 1.337916 0.000000 5 H 1.100995 2.270439 2.875394 2.226336 0.000000 6 H 2.270713 1.100964 2.226347 2.875603 3.088508 7 H 3.158628 2.319803 1.057858 2.238512 3.916960 8 H 2.319834 3.158653 2.238507 1.057866 2.760915 9 C 2.596161 1.514095 2.560391 3.220158 2.685776 10 H 2.952745 2.167887 3.499487 3.962078 2.844035 11 H 3.544533 2.171085 2.935629 3.913828 3.756975 12 H 2.796637 2.181189 2.763815 3.211046 2.563768 13 C 1.514066 2.596895 3.220411 2.560072 2.168628 14 H 2.168132 2.971710 3.976458 3.502408 2.513692 15 H 2.170730 3.541482 3.898093 2.917440 2.540084 16 H 2.181383 2.783578 3.213515 2.777963 3.096000 6 7 8 9 10 6 H 0.000000 7 H 2.760764 0.000000 8 H 3.917195 2.922515 0.000000 9 C 2.168671 3.125607 4.167485 0.000000 10 H 2.526793 4.146624 4.897435 1.097166 0.000000 11 H 2.527011 3.140913 4.870392 1.097979 1.771829 12 H 3.095992 3.347912 3.975472 1.097932 1.768007 13 C 2.687360 4.167795 3.124901 3.766642 3.847382 14 H 2.874987 4.915667 4.142428 3.860458 3.629007 15 H 3.753363 4.851401 3.118745 4.664008 4.753339 16 H 2.541399 3.977578 3.370678 4.167086 4.359961 11 12 13 14 15 11 H 0.000000 12 H 1.761618 0.000000 13 C 4.659069 4.183593 0.000000 14 H 4.758864 4.386678 1.097117 0.000000 15 H 5.611718 4.904308 1.098062 1.771938 0.000000 16 H 4.880062 4.738202 1.097882 1.767889 1.761428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.650594 -0.224715 -0.445727 2 6 0 -0.651027 -0.224245 0.446305 3 6 0 -0.556625 1.299748 0.370829 4 6 0 0.556658 1.299351 -0.371208 5 1 0 0.517200 -0.645284 -1.454448 6 1 0 -0.518242 -0.644224 1.455318 7 1 0 -1.131964 1.994408 0.923547 8 1 0 1.132218 1.993533 -0.924310 9 6 0 -1.868758 -0.814333 -0.232966 10 1 0 -1.776768 -1.902539 -0.338404 11 1 0 -2.784520 -0.611617 0.337862 12 1 0 -2.025697 -0.400959 -1.237927 13 6 0 1.868962 -0.814146 0.232908 14 1 0 1.794712 -1.906359 0.305183 15 1 0 2.788503 -0.578845 -0.319195 16 1 0 2.005734 -0.428072 1.251528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3951806 3.2873452 2.4113743 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7123904121 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000073 0.003083 0.000035 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.342846528977E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.003337055 -0.002351990 -0.006654797 2 6 0.003331009 -0.002388988 0.006679108 3 6 0.004832761 -0.000276422 -0.014624616 4 6 -0.004798988 -0.000252297 0.014601609 5 1 0.000479301 0.000257110 0.001256123 6 1 -0.000513184 0.000216385 -0.001255307 7 1 0.000676186 0.004149996 0.005963409 8 1 -0.000669805 0.004139796 -0.005964547 9 6 0.003225115 -0.002147629 0.001619276 10 1 0.000057850 0.000415544 -0.000113506 11 1 -0.000642214 -0.000103946 -0.000490139 12 1 -0.000151087 0.000092335 -0.000606139 13 6 -0.003232987 -0.002153245 -0.001618538 14 1 -0.000000330 0.000424522 0.000084897 15 1 0.000625465 -0.000167066 0.000523784 16 1 0.000117964 0.000145893 0.000599383 ------------------------------------------------------------------- Cartesian Forces: Max 0.014624616 RMS 0.003937042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006092309 RMS 0.001484852 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.20D-03 DEPred=-9.59D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 9.86D-01 DXNew= 2.4000D+00 2.9580D+00 Trust test= 9.59D-01 RLast= 9.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00294 0.00371 0.00866 Eigenvalues --- 0.02947 0.03042 0.05200 0.05279 0.05283 Eigenvalues --- 0.05354 0.05358 0.05821 0.06397 0.07343 Eigenvalues --- 0.08530 0.10328 0.13610 0.15351 0.15869 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.18690 0.25633 0.26149 0.28465 0.28519 Eigenvalues --- 0.29243 0.32047 0.32598 0.32600 0.32622 Eigenvalues --- 0.36686 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.58259 RFO step: Lambda=-2.72942248D-03 EMin= 2.36771565D-03 Quartic linear search produced a step of 0.34004. Iteration 1 RMS(Cart)= 0.03493067 RMS(Int)= 0.01174698 Iteration 2 RMS(Cart)= 0.00553833 RMS(Int)= 0.00239687 Iteration 3 RMS(Cart)= 0.00012378 RMS(Int)= 0.00239504 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00239504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98190 0.00609 -0.00680 0.02164 0.01216 2.99406 R2 2.88897 0.00377 -0.00381 0.01749 0.01390 2.90287 R3 2.08058 0.00078 -0.00180 0.00333 0.00152 2.08210 R4 2.86117 0.00213 -0.00192 0.01027 0.00835 2.86952 R5 2.88897 0.00377 -0.00384 0.01747 0.01385 2.90283 R6 2.08052 0.00078 -0.00181 0.00333 0.00153 2.08205 R7 2.86122 0.00212 -0.00186 0.01027 0.00840 2.86963 R8 2.52829 0.00477 -0.02442 0.02171 -0.00006 2.52823 R9 1.99906 0.00227 -0.00538 0.01037 0.00499 2.00405 R10 1.99908 0.00227 -0.00537 0.01035 0.00498 2.00406 R11 2.07334 -0.00042 -0.00089 -0.00332 -0.00420 2.06914 R12 2.07488 -0.00065 -0.00086 -0.00413 -0.00499 2.06989 R13 2.07479 -0.00043 -0.00101 -0.00341 -0.00443 2.07036 R14 2.07325 -0.00042 -0.00089 -0.00332 -0.00421 2.06904 R15 2.07504 -0.00065 -0.00085 -0.00415 -0.00500 2.07003 R16 2.07470 -0.00042 -0.00101 -0.00337 -0.00438 2.07032 A1 1.49218 -0.00012 -0.00293 0.00075 -0.00173 1.49045 A2 2.00215 -0.00107 -0.00663 -0.01457 -0.02074 1.98141 A3 1.99381 0.00165 0.00208 0.02147 0.02250 2.01631 A4 2.00207 -0.00067 0.00474 -0.01465 -0.01042 1.99165 A5 1.99951 0.00081 -0.00591 0.01429 0.00840 2.00791 A6 1.93846 -0.00045 0.00614 -0.00530 0.00118 1.93964 A7 1.49217 -0.00012 -0.00292 0.00075 -0.00171 1.49046 A8 2.00258 -0.00108 -0.00664 -0.01459 -0.02077 1.98181 A9 1.99291 0.00166 0.00208 0.02166 0.02268 2.01559 A10 2.00212 -0.00067 0.00475 -0.01470 -0.01046 1.99166 A11 1.99986 0.00081 -0.00591 0.01425 0.00835 2.00822 A12 1.93852 -0.00046 0.00613 -0.00535 0.00112 1.93964 A13 1.64934 0.00014 0.00341 -0.00017 0.00176 1.65111 A14 2.20835 0.00257 0.00509 0.03070 0.02515 2.23350 A15 2.40764 -0.00228 0.01314 -0.01158 -0.00921 2.39843 A16 1.64934 0.00014 0.00341 -0.00019 0.00174 1.65108 A17 2.20840 0.00257 0.00510 0.03068 0.02516 2.23356 A18 2.40761 -0.00228 0.01314 -0.01159 -0.00922 2.39840 A19 1.94145 0.00009 0.00113 -0.00024 0.00089 1.94234 A20 1.94507 -0.00051 0.00194 -0.00522 -0.00329 1.94178 A21 1.95937 -0.00052 0.00024 -0.00565 -0.00542 1.95395 A22 1.87864 0.00018 -0.00101 0.00190 0.00088 1.87953 A23 1.87282 0.00028 -0.00112 0.00403 0.00291 1.87573 A24 1.86203 0.00055 -0.00142 0.00601 0.00457 1.86661 A25 1.94188 0.00008 0.00118 -0.00035 0.00083 1.94271 A26 1.94452 -0.00050 0.00193 -0.00508 -0.00316 1.94137 A27 1.95974 -0.00052 0.00017 -0.00574 -0.00558 1.95416 A28 1.87877 0.00017 -0.00100 0.00187 0.00087 1.87964 A29 1.87276 0.00029 -0.00109 0.00407 0.00299 1.87574 A30 1.86170 0.00055 -0.00144 0.00605 0.00460 1.86630 D1 0.01132 -0.00135 0.02090 -0.04038 -0.01981 -0.00849 D2 -1.99892 -0.00041 0.01794 -0.02254 -0.00503 -2.00395 D3 2.01786 -0.00031 0.01332 -0.02167 -0.00839 2.00947 D4 -1.99882 -0.00041 0.01796 -0.02261 -0.00508 -2.00390 D5 2.27413 0.00053 0.01499 -0.00478 0.00970 2.28383 D6 0.00772 0.00063 0.01037 -0.00390 0.00634 0.01406 D7 2.01758 -0.00031 0.01332 -0.02163 -0.00837 2.00922 D8 0.00734 0.00063 0.01035 -0.00380 0.00642 0.01376 D9 -2.25907 0.00072 0.00574 -0.00292 0.00305 -2.25601 D10 -0.01294 0.00155 -0.02342 0.04617 0.02269 0.00975 D11 -2.98248 -0.00012 -0.09026 -0.04121 -0.13360 -3.11607 D12 1.99728 0.00022 -0.03147 0.02848 -0.00227 1.99502 D13 -0.97225 -0.00145 -0.09831 -0.05890 -0.15855 -1.13080 D14 -2.01360 -0.00032 -0.02354 0.02031 -0.00255 -2.01616 D15 1.30005 -0.00199 -0.09038 -0.06707 -0.15883 1.14121 D16 1.28247 -0.00055 -0.00177 -0.02036 -0.02224 1.26023 D17 -2.90403 -0.00061 -0.00094 -0.02166 -0.02272 -2.92675 D18 -0.81694 -0.00061 -0.00132 -0.02138 -0.02281 -0.83975 D19 2.96457 0.00056 -0.00722 -0.00130 -0.00826 2.95631 D20 -1.22194 0.00050 -0.00639 -0.00260 -0.00873 -1.23067 D21 0.86515 0.00050 -0.00678 -0.00231 -0.00882 0.85634 D22 -1.01551 -0.00010 0.00003 -0.01420 -0.01433 -1.02983 D23 1.08117 -0.00016 0.00086 -0.01550 -0.01480 1.06637 D24 -3.11492 -0.00016 0.00048 -0.01521 -0.01489 -3.12981 D25 -0.01294 0.00155 -0.02342 0.04617 0.02269 0.00975 D26 -2.98242 -0.00011 -0.09024 -0.04138 -0.13374 -3.11616 D27 1.99776 0.00022 -0.03148 0.02844 -0.00230 1.99546 D28 -0.97172 -0.00145 -0.09830 -0.05910 -0.15873 -1.13045 D29 -2.01264 -0.00033 -0.02355 0.02010 -0.00276 -2.01541 D30 1.30106 -0.00200 -0.09037 -0.06744 -0.15919 1.14187 D31 1.24495 -0.00051 -0.00056 -0.01366 -0.01433 1.23062 D32 -2.94163 -0.00057 0.00022 -0.01494 -0.01483 -2.95647 D33 -0.85399 -0.00058 -0.00009 -0.01475 -0.01495 -0.86894 D34 2.92675 0.00060 -0.00600 0.00547 -0.00026 2.92649 D35 -1.25984 0.00054 -0.00521 0.00419 -0.00076 -1.26059 D36 0.82781 0.00053 -0.00552 0.00438 -0.00088 0.82694 D37 -1.05287 -0.00006 0.00127 -0.00759 -0.00648 -1.05936 D38 1.04373 -0.00012 0.00205 -0.00888 -0.00699 1.03674 D39 3.13138 -0.00013 0.00174 -0.00869 -0.00710 3.12428 D40 0.01336 -0.00159 0.02423 -0.04764 -0.02341 -0.01005 D41 2.94809 0.00135 0.10104 0.06535 0.16507 3.11316 D42 2.94802 0.00135 0.10102 0.06556 0.16525 3.11327 D43 -0.40043 0.00430 0.17783 0.17856 0.35373 -0.04670 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.206447 0.001800 NO RMS Displacement 0.035624 0.001200 NO Predicted change in Energy=-2.266295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097171 -0.117916 0.028405 2 6 0 1.680534 -0.119174 -0.028530 3 6 0 1.558264 1.412058 -0.032092 4 6 0 0.221775 1.413154 0.028971 5 1 0 -0.309657 -0.536773 0.962759 6 1 0 2.087123 -0.540438 -0.961869 7 1 0 2.338123 2.128762 -0.085133 8 1 0 -0.556946 2.131194 0.080685 9 6 0 2.377563 -0.705999 1.186277 10 1 0 2.242180 -1.791373 1.236571 11 1 0 3.454147 -0.505669 1.161714 12 1 0 1.995279 -0.283134 2.121885 13 6 0 -0.601693 -0.705527 -1.184896 14 1 0 -0.493822 -1.794600 -1.217550 15 1 0 -1.673000 -0.477204 -1.174882 16 1 0 -0.199255 -0.306858 -2.122643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584387 0.000000 3 C 2.116429 1.536110 0.000000 4 C 1.536132 2.116439 1.337883 0.000000 5 H 1.101802 2.262279 2.876943 2.226341 0.000000 6 H 2.262538 1.101771 2.226301 2.877118 3.073884 7 H 3.175267 2.342829 1.060500 2.236972 3.900500 8 H 2.342883 3.175280 2.236960 1.060501 2.820860 9 C 2.624251 1.518541 2.577176 3.236910 2.701805 10 H 2.976775 2.170755 3.512722 3.976094 2.856723 11 H 3.564271 2.170659 2.949105 3.925967 3.769187 12 H 2.830683 2.179502 2.775657 3.225367 2.592419 13 C 1.518485 2.624796 3.237057 2.576894 2.173980 14 H 2.170932 2.991429 3.987358 3.515051 2.523846 15 H 2.170368 3.562092 3.913611 2.934772 2.536092 16 H 2.179582 2.820309 3.227065 2.786602 3.095926 6 7 8 9 10 6 H 0.000000 7 H 2.820691 0.000000 8 H 3.900722 2.899815 0.000000 9 C 2.174005 3.107075 4.228870 0.000000 10 H 2.534171 4.138064 4.955574 1.094941 0.000000 11 H 2.525780 3.120956 4.920420 1.095340 1.768474 12 H 3.095832 3.287205 4.063167 1.095590 1.766218 13 C 2.703096 4.229089 3.106555 3.807680 3.889753 14 H 2.880899 4.969412 4.135367 3.899781 3.675382 15 H 3.766683 4.905887 3.102542 4.694090 4.782341 16 H 2.574778 4.064724 3.305554 4.212868 4.410069 11 12 13 14 15 11 H 0.000000 12 H 1.760609 0.000000 13 C 4.690028 4.225811 0.000000 14 H 4.786303 4.430799 1.094890 0.000000 15 H 5.634548 4.935850 1.095414 1.768563 0.000000 16 H 4.916693 4.778343 1.095565 1.766166 1.760452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.658931 -0.229260 -0.439272 2 6 0 -0.659265 -0.228851 0.439727 3 6 0 -0.552866 1.302259 0.376369 4 6 0 0.552978 1.301934 -0.376651 5 1 0 0.515084 -0.649562 -1.447549 6 1 0 -0.515984 -0.648670 1.448252 7 1 0 -1.188807 2.019811 0.829533 8 1 0 1.189051 2.019128 -0.830201 9 6 0 -1.890079 -0.816314 -0.228069 10 1 0 -1.801502 -1.901880 -0.340302 11 1 0 -2.793732 -0.614868 0.357251 12 1 0 -2.055244 -0.394872 -1.225779 13 6 0 1.890188 -0.816234 0.228010 14 1 0 1.815169 -1.905161 0.313997 15 1 0 2.797100 -0.589007 -0.342786 16 1 0 2.039547 -0.416120 1.236902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3949146 3.2374985 2.3732197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3564838211 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000256 0.000053 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.320946907497E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0015 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 -0.000837063 0.001613490 -0.002706490 2 6 0.000836896 0.001570666 0.002733448 3 6 0.004761329 -0.003452816 -0.001228308 4 6 -0.004738797 -0.003449641 0.001228565 5 1 -0.000186107 0.000305514 0.000574077 6 1 0.000155634 0.000269733 -0.000577175 7 1 -0.000318673 0.001090265 0.001185693 8 1 0.000321166 0.001084325 -0.001190293 9 6 -0.000824048 0.000443370 -0.002250048 10 1 -0.000235260 -0.000488567 -0.000192407 11 1 0.000488563 0.000200404 -0.000464307 12 1 -0.000440312 0.000335357 0.000455215 13 6 0.000817227 0.000443102 0.002230596 14 1 0.000255419 -0.000492533 0.000186367 15 1 -0.000488645 0.000178011 0.000475378 16 1 0.000432672 0.000349322 -0.000460310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004761329 RMS 0.001541046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360461 RMS 0.000752749 Search for a local minimum. Step number 6 out of a maximum of 99 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= -2.19D-03 DEPred=-2.27D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 4.0363D+00 1.7144D+00 Trust test= 9.66D-01 RLast= 5.71D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00237 0.00292 0.01040 Eigenvalues --- 0.02911 0.03001 0.05183 0.05313 0.05320 Eigenvalues --- 0.05375 0.05376 0.05685 0.06518 0.07452 Eigenvalues --- 0.08578 0.10387 0.13962 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16014 Eigenvalues --- 0.18865 0.25634 0.25852 0.28519 0.28892 Eigenvalues --- 0.31041 0.32570 0.32598 0.32600 0.32637 Eigenvalues --- 0.36978 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37237 0.57252 RFO step: Lambda=-9.28993630D-04 EMin= 2.30500772D-03 Quartic linear search produced a step of 0.15639. Iteration 1 RMS(Cart)= 0.06639778 RMS(Int)= 0.00222015 Iteration 2 RMS(Cart)= 0.00308665 RMS(Int)= 0.00049003 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00049001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99406 0.00107 0.00190 0.00689 0.00828 3.00234 R2 2.90287 -0.00245 0.00217 -0.01017 -0.00795 2.89492 R3 2.08210 0.00044 0.00024 0.00198 0.00222 2.08432 R4 2.86952 -0.00260 0.00131 -0.00796 -0.00665 2.86287 R5 2.90283 -0.00244 0.00217 -0.01013 -0.00793 2.89490 R6 2.08205 0.00044 0.00024 0.00200 0.00223 2.08428 R7 2.86963 -0.00261 0.00131 -0.00807 -0.00675 2.86287 R8 2.52823 0.00336 -0.00001 0.01319 0.01369 2.54193 R9 2.00405 0.00044 0.00078 0.00192 0.00270 2.00675 R10 2.00406 0.00044 0.00078 0.00190 0.00268 2.00673 R11 2.06914 0.00050 -0.00066 0.00277 0.00211 2.07125 R12 2.06989 0.00053 -0.00078 0.00265 0.00187 2.07176 R13 2.07036 0.00067 -0.00069 0.00336 0.00267 2.07303 R14 2.06904 0.00051 -0.00066 0.00278 0.00212 2.07117 R15 2.07003 0.00052 -0.00078 0.00262 0.00184 2.07187 R16 2.07032 0.00068 -0.00068 0.00339 0.00271 2.07302 A1 1.49045 0.00033 -0.00027 0.00119 -0.00050 1.48995 A2 1.98141 0.00008 -0.00324 0.00236 -0.00067 1.98074 A3 2.01631 -0.00015 0.00352 0.00308 0.00720 2.02351 A4 1.99165 -0.00009 -0.00163 -0.00717 -0.00837 1.98328 A5 2.00791 0.00000 0.00131 0.00682 0.00851 2.01642 A6 1.93964 -0.00009 0.00018 -0.00466 -0.00487 1.93478 A7 1.49046 0.00033 -0.00027 0.00118 -0.00050 1.48995 A8 1.98181 0.00008 -0.00325 0.00227 -0.00077 1.98104 A9 2.01559 -0.00014 0.00355 0.00322 0.00737 2.02297 A10 1.99166 -0.00009 -0.00164 -0.00715 -0.00835 1.98330 A11 2.00822 0.00000 0.00131 0.00678 0.00847 2.01668 A12 1.93964 -0.00010 0.00018 -0.00469 -0.00490 1.93474 A13 1.65111 -0.00033 0.00028 -0.00037 -0.00217 1.64894 A14 2.23350 0.00121 0.00393 0.01111 0.01490 2.24840 A15 2.39843 -0.00089 -0.00144 -0.01100 -0.01260 2.38583 A16 1.65108 -0.00032 0.00027 -0.00035 -0.00215 1.64893 A17 2.23356 0.00121 0.00394 0.01109 0.01487 2.24844 A18 2.39840 -0.00088 -0.00144 -0.01100 -0.01260 2.38580 A19 1.94234 -0.00026 0.00014 -0.00170 -0.00157 1.94078 A20 1.94178 -0.00052 -0.00051 -0.00456 -0.00508 1.93670 A21 1.95395 -0.00015 -0.00085 -0.00043 -0.00128 1.95267 A22 1.87953 0.00035 0.00014 0.00152 0.00165 1.88118 A23 1.87573 0.00023 0.00046 0.00187 0.00233 1.87806 A24 1.86661 0.00041 0.00072 0.00378 0.00449 1.87110 A25 1.94271 -0.00027 0.00013 -0.00182 -0.00170 1.94102 A26 1.94137 -0.00051 -0.00049 -0.00448 -0.00498 1.93639 A27 1.95416 -0.00015 -0.00087 -0.00040 -0.00127 1.95289 A28 1.87964 0.00035 0.00014 0.00147 0.00160 1.88124 A29 1.87574 0.00023 0.00047 0.00187 0.00234 1.87809 A30 1.86630 0.00041 0.00072 0.00383 0.00454 1.87085 D1 -0.00849 0.00029 -0.00310 0.07751 0.07457 0.06608 D2 -2.00395 0.00023 -0.00079 0.08458 0.08403 -1.91992 D3 2.00947 0.00043 -0.00131 0.08611 0.08485 2.09432 D4 -2.00390 0.00023 -0.00079 0.08460 0.08404 -1.91986 D5 2.28383 0.00017 0.00152 0.09166 0.09349 2.37732 D6 0.01406 0.00037 0.00099 0.09320 0.09432 0.10838 D7 2.00922 0.00043 -0.00131 0.08614 0.08489 2.09410 D8 0.01376 0.00037 0.00100 0.09321 0.09434 0.10810 D9 -2.25601 0.00057 0.00048 0.09474 0.09517 -2.16084 D10 0.00975 -0.00035 0.00355 -0.08908 -0.08500 -0.07526 D11 -3.11607 -0.00037 -0.02089 -0.07467 -0.09583 3.07128 D12 1.99502 -0.00012 -0.00035 -0.08673 -0.08686 1.90816 D13 -1.13080 -0.00014 -0.02480 -0.07232 -0.09768 -1.22848 D14 -2.01616 -0.00034 -0.00040 -0.09402 -0.09401 -2.11017 D15 1.14121 -0.00036 -0.02484 -0.07962 -0.10484 1.03637 D16 1.26023 -0.00016 -0.00348 -0.01465 -0.01762 1.24260 D17 -2.92675 -0.00024 -0.00355 -0.01704 -0.02008 -2.94683 D18 -0.83975 -0.00017 -0.00357 -0.01550 -0.01856 -0.85831 D19 2.95631 0.00017 -0.00129 -0.00787 -0.00970 2.94661 D20 -1.23067 0.00009 -0.00136 -0.01026 -0.01216 -1.24283 D21 0.85634 0.00016 -0.00138 -0.00873 -0.01064 0.84569 D22 -1.02983 -0.00005 -0.00224 -0.01639 -0.01861 -1.04844 D23 1.06637 -0.00013 -0.00231 -0.01878 -0.02106 1.04531 D24 -3.12981 -0.00006 -0.00233 -0.01725 -0.01955 3.13383 D25 0.00975 -0.00035 0.00355 -0.08908 -0.08500 -0.07526 D26 -3.11616 -0.00036 -0.02092 -0.07433 -0.09551 3.07152 D27 1.99546 -0.00012 -0.00036 -0.08683 -0.08696 1.90850 D28 -1.13045 -0.00014 -0.02482 -0.07208 -0.09746 -1.22791 D29 -2.01541 -0.00035 -0.00043 -0.09417 -0.09420 -2.10960 D30 1.14187 -0.00037 -0.02490 -0.07942 -0.10470 1.03717 D31 1.23062 -0.00013 -0.00224 -0.00611 -0.00785 1.22277 D32 -2.95647 -0.00021 -0.00232 -0.00841 -0.01023 -2.96670 D33 -0.86894 -0.00014 -0.00234 -0.00702 -0.00886 -0.87779 D34 2.92649 0.00020 -0.00004 0.00071 0.00013 2.92663 D35 -1.26059 0.00011 -0.00012 -0.00159 -0.00225 -1.26284 D36 0.82694 0.00019 -0.00014 -0.00020 -0.00088 0.82606 D37 -1.05936 -0.00002 -0.00101 -0.00783 -0.00882 -1.06817 D38 1.03674 -0.00011 -0.00109 -0.01014 -0.01120 1.02555 D39 3.12428 -0.00003 -0.00111 -0.00875 -0.00983 3.11445 D40 -0.01005 0.00035 -0.00366 0.09182 0.08809 0.07804 D41 3.11316 0.00041 0.02581 0.07542 0.10085 -3.06917 D42 3.11327 0.00040 0.02584 0.07501 0.10048 -3.06944 D43 -0.04670 0.00046 0.05532 0.05860 0.11324 0.06653 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.324498 0.001800 NO RMS Displacement 0.066371 0.001200 NO Predicted change in Energy=-5.797212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094790 -0.090293 0.024824 2 6 0 1.682781 -0.092569 -0.024837 3 6 0 1.562821 1.433758 0.027122 4 6 0 0.218983 1.435538 -0.031784 5 1 0 -0.315772 -0.465470 0.977315 6 1 0 2.092603 -0.471782 -0.976020 7 1 0 2.334849 2.160691 0.083961 8 1 0 -0.550985 2.164446 -0.091032 9 6 0 2.381060 -0.733649 1.156920 10 1 0 2.239184 -1.820484 1.159245 11 1 0 3.459218 -0.536766 1.129521 12 1 0 2.004932 -0.347900 2.112503 13 6 0 -0.606000 -0.732600 -1.154775 14 1 0 -0.484430 -1.821790 -1.143226 15 1 0 -1.680516 -0.515332 -1.138115 16 1 0 -0.215732 -0.365294 -2.111948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588769 0.000000 3 C 2.116094 1.531915 0.000000 4 C 1.531923 2.116096 1.345130 0.000000 5 H 1.102976 2.266622 2.835322 2.217674 0.000000 6 H 2.266821 1.102953 2.217667 2.835472 3.100939 7 H 3.176207 2.348235 1.061927 2.239672 3.836743 8 H 2.348254 3.176194 2.239653 1.061918 2.848359 9 C 2.631079 1.514967 2.577521 3.285265 2.716078 10 H 2.979748 2.167332 3.511305 4.012660 2.897751 11 H 3.569183 2.164620 2.948656 3.967081 3.778729 12 H 2.841374 2.176511 2.778234 3.311832 2.586144 13 C 1.514965 2.631523 3.285388 2.577310 2.168270 14 H 2.167468 2.989616 4.019894 3.512873 2.522844 15 H 2.164439 3.567896 3.959288 2.939040 2.517947 16 H 2.176660 2.834566 3.312923 2.785508 3.092505 6 7 8 9 10 6 H 0.000000 7 H 2.848184 0.000000 8 H 3.836855 2.891138 0.000000 9 C 2.168228 3.087164 4.307346 0.000000 10 H 2.529791 4.124941 5.022739 1.096059 0.000000 11 H 2.511008 3.103816 4.986785 1.096329 1.771242 12 H 3.092250 3.242971 4.207157 1.097002 1.769768 13 C 2.717063 4.307457 3.086657 3.777096 3.825343 14 H 2.914031 5.031349 4.123302 3.832199 3.566433 15 H 3.776850 4.977722 3.090863 4.670251 4.727084 16 H 2.574894 4.208097 3.255163 4.191003 4.341071 11 12 13 14 15 11 H 0.000000 12 H 1.765466 0.000000 13 C 4.667156 4.200008 0.000000 14 H 4.729590 4.355347 1.096014 0.000000 15 H 5.617783 4.917019 1.096388 1.771293 0.000000 16 H 4.903242 4.772593 1.096997 1.769746 1.765348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667042 -0.206834 -0.431024 2 6 0 -0.667324 -0.206525 0.431328 3 6 0 -0.590621 1.319525 0.321548 4 6 0 0.590695 1.319281 -0.321777 5 1 0 0.526731 -0.584194 -1.457898 6 1 0 -0.527444 -0.583557 1.458356 7 1 0 -1.280777 2.047581 0.669841 8 1 0 1.281084 2.047068 -0.670139 9 6 0 -1.875780 -0.848409 -0.218861 10 1 0 -1.756036 -1.935469 -0.291712 11 1 0 -2.784900 -0.649783 0.360781 12 1 0 -2.046784 -0.464795 -1.232278 13 6 0 1.875870 -0.848341 0.218839 14 1 0 1.765228 -1.937355 0.274101 15 1 0 2.787630 -0.632795 -0.350636 16 1 0 2.035975 -0.478878 1.239263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3363893 3.2721541 2.3440163 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2670250348 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000185 0.004532 0.000049 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.320653126051E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0015 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 0.000753877 0.001147885 -0.006536936 2 6 -0.000764267 0.001142507 0.006536283 3 6 -0.003517369 -0.000805958 -0.004212574 4 6 0.003539916 -0.000806471 0.004195042 5 1 0.000731012 0.000450450 0.000712263 6 1 -0.000753580 0.000432727 -0.000722341 7 1 -0.000529778 -0.000176978 -0.000489029 8 1 0.000525529 -0.000174347 0.000498442 9 6 -0.000298208 -0.000336235 -0.000568074 10 1 -0.000016034 -0.000001035 0.000192214 11 1 0.000173938 -0.000088427 0.000189123 12 1 0.000107853 -0.000177964 -0.000011898 13 6 0.000294612 -0.000328453 0.000572721 14 1 0.000042438 -0.000008182 -0.000205033 15 1 -0.000169622 -0.000114529 -0.000172063 16 1 -0.000120317 -0.000154990 0.000021862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536936 RMS 0.001801393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003925410 RMS 0.000752236 Search for a local minimum. Step number 7 out of a maximum of 99 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 6 7 DE= -2.94D-05 DEPred=-5.80D-04 R= 5.07D-02 Trust test= 5.07D-02 RLast= 4.71D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00237 0.00586 0.01125 Eigenvalues --- 0.02914 0.02996 0.05329 0.05331 0.05401 Eigenvalues --- 0.05415 0.05572 0.05613 0.06575 0.07657 Eigenvalues --- 0.08776 0.10430 0.13672 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16063 Eigenvalues --- 0.18943 0.25704 0.25872 0.28519 0.28914 Eigenvalues --- 0.29425 0.32254 0.32598 0.32600 0.32615 Eigenvalues --- 0.36666 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37240 0.59157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.46907317D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51430 0.48570 Iteration 1 RMS(Cart)= 0.03039424 RMS(Int)= 0.00047967 Iteration 2 RMS(Cart)= 0.00064498 RMS(Int)= 0.00007266 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00234 -0.00187 -0.00402 -0.00266 -0.00669 2.99565 R2 2.89492 -0.00104 0.00386 -0.00800 -0.00414 2.89078 R3 2.08432 0.00019 -0.00108 0.00148 0.00040 2.08473 R4 2.86287 0.00007 0.00323 -0.00737 -0.00414 2.85873 R5 2.89490 -0.00104 0.00385 -0.00799 -0.00414 2.89076 R6 2.08428 0.00019 -0.00108 0.00150 0.00041 2.08469 R7 2.86287 0.00009 0.00328 -0.00737 -0.00409 2.85878 R8 2.54193 -0.00393 -0.00665 0.00234 -0.00430 2.53762 R9 2.00675 -0.00053 -0.00131 0.00065 -0.00066 2.00609 R10 2.00673 -0.00053 -0.00130 0.00065 -0.00065 2.00608 R11 2.07125 0.00000 -0.00103 0.00021 -0.00082 2.07043 R12 2.07176 0.00015 -0.00091 0.00043 -0.00048 2.07128 R13 2.07303 -0.00011 -0.00130 0.00038 -0.00092 2.07211 R14 2.07117 0.00001 -0.00103 0.00023 -0.00080 2.07036 R15 2.07187 0.00014 -0.00089 0.00040 -0.00050 2.07138 R16 2.07302 -0.00011 -0.00132 0.00039 -0.00092 2.07210 A1 1.48995 -0.00033 0.00024 0.00106 0.00144 1.49139 A2 1.98074 -0.00105 0.00033 -0.00828 -0.00792 1.97281 A3 2.02351 0.00074 -0.00350 0.00463 0.00100 2.02451 A4 1.98328 -0.00079 0.00407 -0.00827 -0.00433 1.97895 A5 2.01642 0.00097 -0.00413 0.00962 0.00553 2.02195 A6 1.93478 0.00027 0.00236 0.00081 0.00321 1.93799 A7 1.48995 -0.00033 0.00024 0.00106 0.00144 1.49139 A8 1.98104 -0.00105 0.00037 -0.00840 -0.00799 1.97305 A9 2.02297 0.00075 -0.00358 0.00481 0.00110 2.02407 A10 1.98330 -0.00079 0.00406 -0.00827 -0.00434 1.97896 A11 2.01668 0.00096 -0.00411 0.00955 0.00548 2.02216 A12 1.93474 0.00028 0.00238 0.00081 0.00323 1.93797 A13 1.64894 0.00045 0.00105 -0.00015 0.00105 1.64999 A14 2.24840 0.00001 -0.00724 0.00764 0.00020 2.24860 A15 2.38583 -0.00046 0.00612 -0.00732 -0.00140 2.38443 A16 1.64893 0.00045 0.00104 -0.00015 0.00104 1.64998 A17 2.24844 0.00001 -0.00722 0.00762 0.00020 2.24864 A18 2.38580 -0.00046 0.00612 -0.00732 -0.00140 2.38441 A19 1.94078 0.00012 0.00076 -0.00149 -0.00072 1.94005 A20 1.93670 0.00028 0.00247 -0.00184 0.00063 1.93733 A21 1.95267 0.00014 0.00062 -0.00100 -0.00038 1.95229 A22 1.88118 -0.00016 -0.00080 0.00131 0.00052 1.88170 A23 1.87806 -0.00021 -0.00113 0.00059 -0.00054 1.87752 A24 1.87110 -0.00019 -0.00218 0.00272 0.00054 1.87164 A25 1.94102 0.00011 0.00082 -0.00156 -0.00074 1.94028 A26 1.93639 0.00028 0.00242 -0.00176 0.00066 1.93705 A27 1.95289 0.00012 0.00062 -0.00109 -0.00047 1.95242 A28 1.88124 -0.00016 -0.00078 0.00130 0.00052 1.88176 A29 1.87809 -0.00020 -0.00114 0.00061 -0.00053 1.87755 A30 1.87085 -0.00018 -0.00221 0.00281 0.00060 1.87145 D1 0.06608 -0.00160 -0.03622 -0.01092 -0.04729 0.01879 D2 -1.91992 -0.00048 -0.04081 -0.00145 -0.04237 -1.96229 D3 2.09432 -0.00057 -0.04121 0.00104 -0.04025 2.05407 D4 -1.91986 -0.00048 -0.04082 -0.00147 -0.04239 -1.96225 D5 2.37732 0.00064 -0.04541 0.00799 -0.03746 2.33986 D6 0.10838 0.00055 -0.04581 0.01049 -0.03534 0.07304 D7 2.09410 -0.00056 -0.04123 0.00110 -0.04021 2.05390 D8 0.10810 0.00056 -0.04582 0.01056 -0.03528 0.07282 D9 -2.16084 0.00047 -0.04622 0.01305 -0.03316 -2.19400 D10 -0.07526 0.00173 0.04129 0.01271 0.05385 -0.02140 D11 3.07128 0.00080 0.04655 -0.01474 0.03174 3.10303 D12 1.90816 0.00035 0.04219 0.00325 0.04537 1.95353 D13 -1.22848 -0.00057 0.04745 -0.02421 0.02326 -1.20522 D14 -2.11017 0.00091 0.04566 0.00558 0.05117 -2.05900 D15 1.03637 -0.00001 0.05092 -0.02187 0.02906 1.06543 D16 1.24260 -0.00045 0.00856 -0.02497 -0.01645 1.22615 D17 -2.94683 -0.00039 0.00975 -0.02556 -0.01584 -2.96268 D18 -0.85831 -0.00035 0.00902 -0.02392 -0.01494 -0.87326 D19 2.94661 0.00009 0.00471 -0.01579 -0.01103 2.93558 D20 -1.24283 0.00015 0.00591 -0.01637 -0.01042 -1.25325 D21 0.84569 0.00019 0.00517 -0.01474 -0.00952 0.83617 D22 -1.04844 0.00011 0.00904 -0.01806 -0.00903 -1.05747 D23 1.04531 0.00017 0.01023 -0.01865 -0.00842 1.03689 D24 3.13383 0.00021 0.00949 -0.01701 -0.00753 3.12631 D25 -0.07526 0.00173 0.04129 0.01271 0.05385 -0.02140 D26 3.07152 0.00080 0.04639 -0.01504 0.03128 3.10280 D27 1.90850 0.00035 0.04224 0.00312 0.04529 1.95379 D28 -1.22791 -0.00058 0.04734 -0.02464 0.02272 -1.20519 D29 -2.10960 0.00090 0.04575 0.00539 0.05107 -2.05853 D30 1.03717 -0.00002 0.05085 -0.02236 0.02850 1.06567 D31 1.22277 -0.00043 0.00381 -0.01339 -0.00961 1.21315 D32 -2.96670 -0.00037 0.00497 -0.01395 -0.00902 -2.97572 D33 -0.87779 -0.00034 0.00430 -0.01242 -0.00816 -0.88596 D34 2.92663 0.00011 -0.00007 -0.00415 -0.00416 2.92246 D35 -1.26284 0.00017 0.00109 -0.00471 -0.00357 -1.26641 D36 0.82606 0.00021 0.00043 -0.00319 -0.00271 0.82335 D37 -1.06817 0.00013 0.00428 -0.00648 -0.00221 -1.07038 D38 1.02555 0.00018 0.00544 -0.00705 -0.00162 1.02393 D39 3.11445 0.00022 0.00477 -0.00552 -0.00075 3.11369 D40 0.07804 -0.00181 -0.04279 -0.01303 -0.05586 0.02218 D41 -3.06917 -0.00076 -0.04898 0.01823 -0.03078 -3.09995 D42 -3.06944 -0.00076 -0.04880 0.01858 -0.03025 -3.09969 D43 0.06653 0.00030 -0.05500 0.04984 -0.00517 0.06137 Item Value Threshold Converged? Maximum Force 0.003925 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.141670 0.001800 NO RMS Displacement 0.030353 0.001200 NO Predicted change in Energy=-3.283549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096396 -0.099934 0.021937 2 6 0 1.681014 -0.102903 -0.021921 3 6 0 1.562894 1.422184 -0.007182 4 6 0 0.220070 1.424654 0.001322 5 1 0 -0.309944 -0.493514 0.969044 6 1 0 2.086148 -0.501598 -0.967382 7 1 0 2.335890 2.149620 0.008992 8 1 0 -0.550244 2.154861 -0.017472 9 6 0 2.375588 -0.722518 1.170648 10 1 0 2.225789 -1.807563 1.195760 11 1 0 3.454795 -0.533680 1.138501 12 1 0 2.002449 -0.314782 2.117677 13 6 0 -0.601022 -0.721248 -1.168049 14 1 0 -0.466563 -1.808462 -1.182176 15 1 0 -1.677608 -0.516747 -1.142885 16 1 0 -0.217866 -0.327867 -2.117142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585227 0.000000 3 C 2.113837 1.529725 0.000000 4 C 1.529735 2.113841 1.342853 0.000000 5 H 1.103190 2.257987 2.851393 2.212864 0.000000 6 H 2.258141 1.103172 2.212852 2.851505 3.080758 7 H 3.174271 2.345992 1.061578 2.236589 3.861127 8 H 2.346018 3.174276 2.236577 1.061574 2.836344 9 C 2.627139 1.512804 2.578275 3.259436 2.702808 10 H 2.971224 2.164577 3.509668 3.987081 2.864973 11 H 3.565627 2.162972 2.952504 3.948632 3.768766 12 H 2.841007 2.173958 2.779440 3.268252 2.588140 13 C 1.512776 2.627480 3.259516 2.578084 2.168815 14 H 2.164689 2.977786 3.992039 3.510722 2.526136 15 H 2.162785 3.564852 3.943365 2.946088 2.516205 16 H 2.174022 2.836601 3.268901 2.784063 3.091999 6 7 8 9 10 6 H 0.000000 7 H 2.836307 0.000000 8 H 3.861304 2.886260 0.000000 9 C 2.168814 3.098419 4.272169 0.000000 10 H 2.530659 4.132777 4.987895 1.095625 0.000000 11 H 2.511766 3.118948 4.960329 1.096076 1.771021 12 H 3.091844 3.260524 4.144182 1.096516 1.768674 13 C 2.703590 4.272326 3.098130 3.785461 3.841685 14 H 2.875823 4.993900 4.131763 3.846150 3.592122 15 H 3.767876 4.954241 3.110466 4.671528 4.729902 16 H 2.580816 4.144884 3.268490 4.206104 4.374502 11 12 13 14 15 11 H 0.000000 12 H 1.765223 0.000000 13 C 4.669584 4.211802 0.000000 14 H 4.731560 4.383620 1.095588 0.000000 15 H 5.616634 4.920862 1.096125 1.771073 0.000000 16 H 4.912231 4.781596 1.096509 1.768664 1.765134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665066 -0.214622 -0.430889 2 6 0 -0.665281 -0.214375 0.431157 3 6 0 -0.571091 1.310443 0.352948 4 6 0 0.571176 1.310245 -0.353084 5 1 0 0.518953 -0.610887 -1.450033 6 1 0 -0.519509 -0.610388 1.450428 7 1 0 -1.239126 2.039370 0.739396 8 1 0 1.239232 2.038966 -0.739874 9 6 0 -1.879387 -0.834989 -0.224099 10 1 0 -1.765242 -1.920376 -0.320536 11 1 0 -2.784114 -0.643956 0.364423 12 1 0 -2.053292 -0.429875 -1.228084 13 6 0 1.879451 -0.834943 0.224065 14 1 0 1.771273 -1.921860 0.309060 15 1 0 2.785828 -0.632620 -0.358203 16 1 0 2.046395 -0.438920 1.232840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3645757 3.2652247 2.3619068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3962705038 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000129 -0.002105 0.000034 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.317541664765E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0015 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 -0.000323225 0.000241235 -0.000184187 2 6 0.000320002 0.000214106 0.000187214 3 6 -0.000793920 0.000612410 0.000742177 4 6 0.000813530 0.000606226 -0.000732839 5 1 -0.000221829 -0.000112283 0.000748438 6 1 0.000204090 -0.000129455 -0.000752315 7 1 -0.000209301 0.000046911 -0.000377597 8 1 0.000207917 0.000047228 0.000369136 9 6 0.000156404 -0.000304299 0.000078641 10 1 0.000039476 -0.000348938 0.000214389 11 1 0.000374415 -0.000064433 0.000222500 12 1 0.000078579 -0.000040924 0.000389384 13 6 -0.000169486 -0.000298120 -0.000084547 14 1 -0.000024520 -0.000353732 -0.000217320 15 1 -0.000370757 -0.000084269 -0.000216216 16 1 -0.000081374 -0.000031664 -0.000386858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813530 RMS 0.000365470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325068 RMS 0.000321457 Search for a local minimum. Step number 8 out of a maximum of 99 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 6 7 8 DE= -3.11D-04 DEPred=-3.28D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.0182D+00 6.0647D-01 Trust test= 9.48D-01 RLast= 2.02D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00231 0.00237 0.00590 0.01328 Eigenvalues --- 0.02922 0.02990 0.05076 0.05336 0.05351 Eigenvalues --- 0.05412 0.05420 0.05513 0.06616 0.07564 Eigenvalues --- 0.08545 0.10466 0.13712 0.15980 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16052 Eigenvalues --- 0.18987 0.25679 0.25737 0.28519 0.28844 Eigenvalues --- 0.31550 0.32181 0.32598 0.32600 0.35180 Eigenvalues --- 0.36579 0.37230 0.37230 0.37230 0.37237 Eigenvalues --- 0.37242 0.58836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.81881184D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81233 0.08698 0.10069 Iteration 1 RMS(Cart)= 0.00554851 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99565 0.00084 0.00042 0.00242 0.00285 2.99850 R2 2.89078 0.00068 0.00158 -0.00023 0.00134 2.89212 R3 2.08473 0.00076 -0.00030 0.00237 0.00207 2.08680 R4 2.85873 0.00133 0.00145 0.00200 0.00344 2.86218 R5 2.89076 0.00068 0.00158 -0.00023 0.00135 2.89211 R6 2.08469 0.00077 -0.00030 0.00238 0.00208 2.08677 R7 2.85878 0.00132 0.00145 0.00199 0.00343 2.86222 R8 2.53762 -0.00068 -0.00057 -0.00098 -0.00157 2.53606 R9 2.00609 -0.00013 -0.00015 -0.00031 -0.00045 2.00564 R10 2.00608 -0.00012 -0.00015 -0.00030 -0.00045 2.00563 R11 2.07043 0.00035 -0.00006 0.00118 0.00112 2.07155 R12 2.07128 0.00035 -0.00010 0.00128 0.00118 2.07246 R13 2.07211 0.00029 -0.00010 0.00111 0.00101 2.07313 R14 2.07036 0.00035 -0.00006 0.00120 0.00114 2.07150 R15 2.07138 0.00034 -0.00009 0.00125 0.00116 2.07254 R16 2.07210 0.00030 -0.00010 0.00111 0.00102 2.07312 A1 1.49139 -0.00024 -0.00022 -0.00061 -0.00076 1.49063 A2 1.97281 -0.00004 0.00155 -0.00312 -0.00159 1.97122 A3 2.02451 0.00016 -0.00091 0.00158 0.00066 2.02517 A4 1.97895 -0.00001 0.00166 -0.00408 -0.00244 1.97651 A5 2.02195 0.00022 -0.00189 0.00570 0.00379 2.02574 A6 1.93799 -0.00010 -0.00011 0.00017 0.00007 1.93806 A7 1.49139 -0.00024 -0.00022 -0.00061 -0.00076 1.49063 A8 1.97305 -0.00004 0.00158 -0.00324 -0.00168 1.97136 A9 2.02407 0.00017 -0.00095 0.00177 0.00081 2.02488 A10 1.97896 0.00000 0.00166 -0.00408 -0.00245 1.97652 A11 2.02216 0.00021 -0.00188 0.00562 0.00372 2.02589 A12 1.93797 -0.00010 -0.00011 0.00018 0.00008 1.93805 A13 1.64999 0.00025 0.00002 0.00057 0.00069 1.65068 A14 2.24860 0.00005 -0.00154 0.00230 0.00074 2.24934 A15 2.38443 -0.00029 0.00153 -0.00279 -0.00129 2.38314 A16 1.64998 0.00025 0.00002 0.00058 0.00069 1.65067 A17 2.24864 0.00005 -0.00154 0.00228 0.00072 2.24936 A18 2.38441 -0.00029 0.00153 -0.00279 -0.00129 2.38312 A19 1.94005 0.00019 0.00029 0.00072 0.00101 1.94106 A20 1.93733 0.00027 0.00039 0.00122 0.00162 1.93894 A21 1.95229 0.00027 0.00020 0.00144 0.00164 1.95392 A22 1.88170 -0.00023 -0.00026 -0.00096 -0.00122 1.88048 A23 1.87752 -0.00026 -0.00013 -0.00159 -0.00173 1.87579 A24 1.87164 -0.00028 -0.00055 -0.00105 -0.00160 1.87004 A25 1.94028 0.00018 0.00031 0.00063 0.00094 1.94122 A26 1.93705 0.00028 0.00038 0.00132 0.00170 1.93875 A27 1.95242 0.00026 0.00022 0.00138 0.00159 1.95401 A28 1.88176 -0.00024 -0.00026 -0.00097 -0.00123 1.88053 A29 1.87755 -0.00026 -0.00014 -0.00161 -0.00175 1.87581 A30 1.87145 -0.00028 -0.00057 -0.00097 -0.00154 1.86991 D1 0.01879 -0.00006 0.00137 0.00163 0.00299 0.02178 D2 -1.96229 0.00006 -0.00051 0.00666 0.00614 -1.95614 D3 2.05407 0.00008 -0.00099 0.00790 0.00691 2.06098 D4 -1.96225 0.00006 -0.00051 0.00664 0.00613 -1.95612 D5 2.33986 0.00017 -0.00238 0.01168 0.00929 2.34915 D6 0.07304 0.00019 -0.00286 0.01292 0.01005 0.08309 D7 2.05390 0.00009 -0.00100 0.00797 0.00696 2.06086 D8 0.07282 0.00020 -0.00288 0.01301 0.01012 0.08294 D9 -2.19400 0.00022 -0.00336 0.01425 0.01089 -2.18312 D10 -0.02140 0.00005 -0.00155 -0.00186 -0.00343 -0.02483 D11 3.10303 0.00013 0.00369 0.00132 0.00506 3.10809 D12 1.95353 -0.00009 0.00023 -0.00594 -0.00574 1.94780 D13 -1.20522 -0.00002 0.00547 -0.00277 0.00275 -1.20247 D14 -2.05900 -0.00003 -0.00014 -0.00421 -0.00438 -2.06337 D15 1.06543 0.00004 0.00510 -0.00104 0.00411 1.06954 D16 1.22615 0.00000 0.00486 -0.01548 -0.01064 1.21551 D17 -2.96268 0.00001 0.00500 -0.01540 -0.01043 -2.97310 D18 -0.87326 0.00002 0.00467 -0.01480 -0.01015 -0.88340 D19 2.93558 -0.00010 0.00305 -0.01216 -0.00909 2.92649 D20 -1.25325 -0.00008 0.00318 -0.01208 -0.00888 -1.26212 D21 0.83617 -0.00007 0.00286 -0.01148 -0.00860 0.82757 D22 -1.05747 0.00000 0.00357 -0.01259 -0.00902 -1.06649 D23 1.03689 0.00001 0.00370 -0.01250 -0.00880 1.02808 D24 3.12631 0.00002 0.00338 -0.01190 -0.00852 3.11778 D25 -0.02140 0.00005 -0.00155 -0.00186 -0.00343 -0.02483 D26 3.10280 0.00013 0.00375 0.00232 0.00612 3.10891 D27 1.95379 -0.00010 0.00026 -0.00607 -0.00584 1.94795 D28 -1.20519 -0.00002 0.00555 -0.00190 0.00371 -1.20148 D29 -2.05853 -0.00005 -0.00010 -0.00440 -0.00453 -2.06307 D30 1.06567 0.00003 0.00519 -0.00023 0.00501 1.07068 D31 1.21315 0.00001 0.00259 -0.00798 -0.00541 1.20775 D32 -2.97572 0.00003 0.00272 -0.00789 -0.00519 -2.98091 D33 -0.88596 0.00003 0.00242 -0.00742 -0.00502 -0.89097 D34 2.92246 -0.00008 0.00077 -0.00461 -0.00382 2.91865 D35 -1.26641 -0.00007 0.00090 -0.00452 -0.00360 -1.27001 D36 0.82335 -0.00006 0.00060 -0.00405 -0.00343 0.81992 D37 -1.07038 0.00001 0.00130 -0.00510 -0.00380 -1.07418 D38 1.02393 0.00003 0.00143 -0.00501 -0.00358 1.02035 D39 3.11369 0.00003 0.00113 -0.00454 -0.00341 3.11028 D40 0.02218 -0.00005 0.00161 0.00195 0.00357 0.02575 D41 -3.09995 -0.00014 -0.00438 -0.00175 -0.00608 -3.10603 D42 -3.09969 -0.00015 -0.00444 -0.00289 -0.00728 -3.10697 D43 0.06137 -0.00024 -0.01043 -0.00658 -0.01692 0.04444 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.023239 0.001800 NO RMS Displacement 0.005546 0.001200 NO Predicted change in Energy=-2.512224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095534 -0.095902 0.020613 2 6 0 1.681735 -0.099409 -0.020439 3 6 0 1.562934 1.426321 -0.003963 4 6 0 0.220913 1.429224 -0.002462 5 1 0 -0.311354 -0.485433 0.970433 6 1 0 2.087072 -0.494790 -0.968487 7 1 0 2.334951 2.154501 0.009475 8 1 0 -0.547935 2.160666 -0.019741 9 6 0 2.375781 -0.726029 1.171083 10 1 0 2.221799 -1.811128 1.194373 11 1 0 3.456550 -0.542420 1.139822 12 1 0 2.006171 -0.320385 2.121013 13 6 0 -0.601606 -0.724425 -1.168070 14 1 0 -0.459120 -1.811216 -1.182623 15 1 0 -1.680471 -0.529045 -1.141310 16 1 0 -0.225167 -0.330029 -2.120044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586736 0.000000 3 C 2.114481 1.530436 0.000000 4 C 1.530445 2.114484 1.342025 0.000000 5 H 1.104288 2.259037 2.849071 2.212633 0.000000 6 H 2.259127 1.104274 2.212621 2.849138 3.084145 7 H 3.174811 2.346848 1.061338 2.235023 3.859485 8 H 2.346866 3.174802 2.235012 1.061336 2.835182 9 C 2.630622 1.514621 2.583421 3.265851 2.705336 10 H 2.973334 2.167352 3.514425 3.991972 2.867835 11 H 3.570496 2.166203 2.961413 3.957467 3.772141 12 H 2.848264 2.177132 2.786210 3.279851 2.592682 13 C 1.514599 2.630846 3.265897 2.583289 2.171304 14 H 2.167423 2.977284 3.994945 3.515065 2.532822 15 H 2.166072 3.570065 3.954325 2.957542 2.517110 16 H 2.177172 2.845664 3.280224 2.788927 3.095583 6 7 8 9 10 6 H 0.000000 7 H 2.834889 0.000000 8 H 3.859382 2.883041 0.000000 9 C 2.171310 3.106196 4.277755 0.000000 10 H 2.535520 4.140410 4.992058 1.096218 0.000000 11 H 2.514499 3.131941 4.968618 1.096701 1.771217 12 H 3.095476 3.269824 4.154745 1.097052 1.768465 13 C 2.705838 4.277639 3.105687 3.786354 3.838447 14 H 2.874357 4.995483 4.139570 3.841123 3.582936 15 H 3.771660 4.964810 3.126516 4.673237 4.725130 16 H 2.588374 4.154750 3.273991 4.213462 4.377974 11 12 13 14 15 11 H 0.000000 12 H 1.765116 0.000000 13 C 4.672058 4.216849 0.000000 14 H 4.726105 4.383406 1.096189 0.000000 15 H 5.620741 4.927232 1.096740 1.771262 0.000000 16 H 4.922081 4.792236 1.097047 1.768448 1.765060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666310 -0.211891 -0.430440 2 6 0 -0.666483 -0.211656 0.430604 3 6 0 -0.572410 1.313755 0.349948 4 6 0 0.572516 1.313567 -0.350177 5 1 0 0.518756 -0.604470 -1.451988 6 1 0 -0.519160 -0.603993 1.452264 7 1 0 -1.237905 2.043679 0.738234 8 1 0 1.238482 2.043275 -0.738056 9 6 0 -1.879976 -0.839327 -0.223261 10 1 0 -1.761521 -1.924827 -0.319966 11 1 0 -2.786220 -0.653162 0.365650 12 1 0 -2.058770 -0.436651 -1.227954 13 6 0 1.879954 -0.839370 0.223280 14 1 0 1.765014 -1.925796 0.313268 15 1 0 2.787222 -0.646534 -0.361970 16 1 0 2.054628 -0.441991 1.230796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3427552 3.2631490 2.3552278 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3085195697 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000043 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.317294349499E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0015 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 -0.000227377 -0.000145440 -0.000711176 2 6 0.000223128 -0.000162121 0.000736300 3 6 0.000158998 -0.000078394 0.000195851 4 6 -0.000148068 -0.000081009 -0.000242457 5 1 -0.000074442 -0.000019724 0.000134031 6 1 0.000064567 -0.000027167 -0.000137455 7 1 -0.000000283 0.000053226 -0.000087026 8 1 -0.000000829 0.000053946 0.000117248 9 6 -0.000226184 0.000169757 -0.000480169 10 1 -0.000022822 0.000043610 -0.000012317 11 1 -0.000067585 -0.000006400 0.000006702 12 1 0.000025181 -0.000002126 -0.000078921 13 6 0.000214810 0.000180496 0.000472850 14 1 0.000034595 0.000038956 0.000009893 15 1 0.000072816 -0.000023471 -0.000002737 16 1 -0.000026504 0.000005862 0.000079381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736300 RMS 0.000207731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662520 RMS 0.000106310 Search for a local minimum. Step number 9 out of a maximum of 99 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 6 7 8 9 DE= -2.47D-05 DEPred=-2.51D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 2.0182D+00 1.4449D-01 Trust test= 9.84D-01 RLast= 4.82D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00231 0.00237 0.00585 0.01139 Eigenvalues --- 0.02904 0.02985 0.04853 0.05321 0.05336 Eigenvalues --- 0.05397 0.05397 0.05481 0.06642 0.07591 Eigenvalues --- 0.08526 0.10470 0.13683 0.15886 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16034 Eigenvalues --- 0.19014 0.25333 0.25683 0.28519 0.29293 Eigenvalues --- 0.31480 0.32291 0.32598 0.32600 0.35965 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.46027 0.59133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.88591491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08871 -0.03388 -0.01866 -0.03617 Iteration 1 RMS(Cart)= 0.00363654 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99850 0.00003 0.00019 0.00037 0.00055 2.99905 R2 2.89212 -0.00003 -0.00040 0.00031 -0.00009 2.89203 R3 2.08680 0.00015 0.00029 0.00066 0.00095 2.08775 R4 2.86218 -0.00066 -0.00016 -0.00184 -0.00201 2.86017 R5 2.89211 -0.00003 -0.00039 0.00031 -0.00008 2.89202 R6 2.08677 0.00015 0.00029 0.00067 0.00096 2.08773 R7 2.86222 -0.00066 -0.00016 -0.00186 -0.00202 2.86020 R8 2.53606 0.00013 0.00012 0.00006 0.00018 2.53624 R9 2.00564 0.00004 0.00002 0.00003 0.00006 2.00569 R10 2.00563 0.00004 0.00002 0.00004 0.00006 2.00569 R11 2.07155 -0.00004 0.00013 0.00002 0.00015 2.07170 R12 2.07246 -0.00007 0.00015 -0.00005 0.00009 2.07256 R13 2.07313 -0.00008 0.00014 -0.00011 0.00003 2.07316 R14 2.07150 -0.00003 0.00013 0.00004 0.00018 2.07167 R15 2.07254 -0.00008 0.00014 -0.00008 0.00006 2.07260 R16 2.07312 -0.00008 0.00014 -0.00010 0.00003 2.07315 A1 1.49063 0.00002 -0.00001 -0.00005 -0.00008 1.49055 A2 1.97122 0.00000 -0.00060 -0.00009 -0.00068 1.97054 A3 2.02517 -0.00002 0.00037 -0.00019 0.00019 2.02536 A4 1.97651 -0.00001 -0.00076 -0.00041 -0.00116 1.97534 A5 2.02574 0.00002 0.00095 0.00107 0.00201 2.02775 A6 1.93806 -0.00001 0.00001 -0.00027 -0.00026 1.93779 A7 1.49063 0.00002 -0.00001 -0.00005 -0.00008 1.49055 A8 1.97136 0.00000 -0.00062 -0.00007 -0.00068 1.97068 A9 2.02488 -0.00001 0.00040 -0.00011 0.00029 2.02517 A10 1.97652 -0.00001 -0.00076 -0.00044 -0.00119 1.97532 A11 2.02589 0.00002 0.00094 0.00101 0.00194 2.02783 A12 1.93805 -0.00001 0.00001 -0.00027 -0.00027 1.93779 A13 1.65068 -0.00002 0.00004 0.00003 0.00005 1.65072 A14 2.24934 0.00005 0.00062 0.00010 0.00072 2.25006 A15 2.38314 -0.00003 -0.00065 -0.00012 -0.00076 2.38237 A16 1.65067 -0.00002 0.00004 0.00004 0.00006 1.65072 A17 2.24936 0.00005 0.00061 0.00012 0.00073 2.25009 A18 2.38312 -0.00003 -0.00065 -0.00009 -0.00074 2.38237 A19 1.94106 -0.00003 -0.00001 0.00001 0.00000 1.94106 A20 1.93894 0.00001 -0.00001 0.00039 0.00039 1.93933 A21 1.95392 -0.00003 0.00008 -0.00003 0.00004 1.95397 A22 1.88048 0.00002 -0.00002 0.00005 0.00003 1.88051 A23 1.87579 0.00003 -0.00010 -0.00011 -0.00021 1.87558 A24 1.87004 0.00000 0.00005 -0.00033 -0.00028 1.86976 A25 1.94122 -0.00004 -0.00002 -0.00007 -0.00009 1.94113 A26 1.93875 0.00002 0.00001 0.00048 0.00049 1.93924 A27 1.95401 -0.00004 0.00007 -0.00007 0.00000 1.95402 A28 1.88053 0.00002 -0.00002 0.00003 0.00001 1.88054 A29 1.87581 0.00003 -0.00010 -0.00013 -0.00023 1.87558 A30 1.86991 0.00001 0.00006 -0.00027 -0.00021 1.86970 D1 0.02178 0.00001 0.00037 0.00057 0.00094 0.02271 D2 -1.95614 0.00001 0.00126 0.00107 0.00234 -1.95381 D3 2.06098 0.00004 0.00148 0.00165 0.00313 2.06411 D4 -1.95612 0.00001 0.00126 0.00104 0.00231 -1.95381 D5 2.34915 0.00001 0.00215 0.00155 0.00370 2.35285 D6 0.08309 0.00004 0.00237 0.00213 0.00450 0.08759 D7 2.06086 0.00004 0.00148 0.00171 0.00319 2.06405 D8 0.08294 0.00004 0.00238 0.00221 0.00459 0.08753 D9 -2.18312 0.00007 0.00259 0.00279 0.00538 -2.17773 D10 -0.02483 -0.00001 -0.00043 -0.00065 -0.00107 -0.02590 D11 3.10809 0.00002 -0.00128 0.00614 0.00486 3.11295 D12 1.94780 0.00000 -0.00116 -0.00080 -0.00196 1.94584 D13 -1.20247 0.00003 -0.00201 0.00599 0.00397 -1.19850 D14 -2.06337 0.00000 -0.00098 -0.00058 -0.00155 -2.06493 D15 1.06954 0.00003 -0.00183 0.00622 0.00437 1.07392 D16 1.21551 -0.00004 -0.00248 -0.00694 -0.00942 1.20609 D17 -2.97310 -0.00003 -0.00252 -0.00662 -0.00914 -2.98224 D18 -0.88340 -0.00003 -0.00239 -0.00667 -0.00906 -0.89246 D19 2.92649 -0.00001 -0.00176 -0.00651 -0.00828 2.91821 D20 -1.26212 0.00000 -0.00180 -0.00619 -0.00800 -1.27012 D21 0.82757 0.00000 -0.00167 -0.00625 -0.00792 0.81965 D22 -1.06649 -0.00001 -0.00197 -0.00637 -0.00834 -1.07483 D23 1.02808 0.00000 -0.00200 -0.00606 -0.00806 1.02002 D24 3.11778 0.00000 -0.00188 -0.00611 -0.00799 3.10980 D25 -0.02483 -0.00001 -0.00043 -0.00065 -0.00107 -0.02590 D26 3.10891 0.00001 -0.00120 0.00096 -0.00025 3.10867 D27 1.94795 -0.00001 -0.00118 -0.00079 -0.00196 1.94599 D28 -1.20148 0.00002 -0.00195 0.00082 -0.00114 -1.20263 D29 -2.06307 -0.00001 -0.00101 -0.00065 -0.00166 -2.06472 D30 1.07068 0.00002 -0.00178 0.00095 -0.00084 1.06984 D31 1.20775 -0.00003 -0.00129 -0.00365 -0.00493 1.20282 D32 -2.98091 -0.00002 -0.00132 -0.00331 -0.00463 -2.98554 D33 -0.89097 -0.00002 -0.00121 -0.00348 -0.00469 -0.89567 D34 2.91865 0.00000 -0.00056 -0.00321 -0.00377 2.91487 D35 -1.27001 0.00001 -0.00060 -0.00287 -0.00347 -1.27349 D36 0.81992 0.00000 -0.00048 -0.00304 -0.00353 0.81639 D37 -1.07418 -0.00001 -0.00078 -0.00317 -0.00395 -1.07813 D38 1.02035 0.00001 -0.00081 -0.00284 -0.00365 1.01670 D39 3.11028 0.00000 -0.00070 -0.00301 -0.00371 3.10658 D40 0.02575 0.00001 0.00044 0.00067 0.00111 0.02686 D41 -3.10603 -0.00003 0.00142 -0.00702 -0.00560 -3.11163 D42 -3.10697 -0.00002 0.00133 -0.00115 0.00017 -3.10679 D43 0.04444 -0.00006 0.00231 -0.00884 -0.00654 0.03790 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.016937 0.001800 NO RMS Displacement 0.003635 0.001200 NO Predicted change in Energy=-3.222378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095303 -0.094129 0.019471 2 6 0 1.681840 -0.098230 -0.019769 3 6 0 1.563475 1.427491 -0.003460 4 6 0 0.221360 1.430874 -0.004924 5 1 0 -0.312274 -0.481612 0.970418 6 1 0 2.087589 -0.492767 -0.968583 7 1 0 2.335185 2.156019 0.011055 8 1 0 -0.546669 2.163274 -0.019780 9 6 0 2.374143 -0.727199 1.170169 10 1 0 2.215645 -1.811724 1.193732 11 1 0 3.455689 -0.548057 1.138171 12 1 0 2.007174 -0.320134 2.120532 13 6 0 -0.600432 -0.725762 -1.167032 14 1 0 -0.450311 -1.811597 -1.183148 15 1 0 -1.680611 -0.538008 -1.137486 16 1 0 -0.229318 -0.327937 -2.119692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587028 0.000000 3 C 2.114565 1.530393 0.000000 4 C 1.530399 2.114564 1.342120 0.000000 5 H 1.104790 2.259191 2.848078 2.212162 0.000000 6 H 2.259285 1.104780 2.212137 2.848129 3.085319 7 H 3.174951 2.347222 1.061367 2.234804 3.858305 8 H 2.347240 3.175004 2.234804 1.061367 2.833876 9 C 2.630208 1.513551 2.584043 3.266894 2.705005 10 H 2.970669 2.166470 3.514415 3.991039 2.865213 11 H 3.570677 2.165573 2.964218 3.960267 3.772281 12 H 2.849699 2.176229 2.786110 3.282183 2.593970 13 C 1.513538 2.630356 3.266940 2.583973 2.170562 14 H 2.166491 2.972396 3.992329 3.514679 2.534908 15 H 2.165513 3.570542 3.958951 2.962547 2.513719 16 H 2.176250 2.848678 3.282388 2.787251 3.095041 6 7 8 9 10 6 H 0.000000 7 H 2.834971 0.000000 8 H 3.859287 2.882028 0.000000 9 C 2.170560 3.107734 4.278078 0.000000 10 H 2.536071 4.141981 4.990351 1.096299 0.000000 11 H 2.512601 3.136550 4.971019 1.096749 1.771342 12 H 3.094980 3.269376 4.155763 1.097068 1.768406 13 C 2.705388 4.279066 3.108956 3.782936 3.831816 14 H 2.868150 4.992703 4.142742 3.832957 3.571677 15 H 3.772255 4.970266 3.135605 4.669271 4.715691 16 H 2.592349 4.157740 3.273603 4.214333 4.377013 11 12 13 14 15 11 H 0.000000 12 H 1.764987 0.000000 13 C 4.668796 4.215711 0.000000 14 H 4.716131 4.379269 1.096282 0.000000 15 H 5.617855 4.925638 1.096773 1.771370 0.000000 16 H 4.923555 4.793898 1.097065 1.768388 1.764967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667044 -0.210562 -0.429728 2 6 0 -0.667008 -0.210744 0.429900 3 6 0 -0.573366 1.314641 0.349068 4 6 0 0.573209 1.314798 -0.348535 5 1 0 0.519567 -0.601479 -1.452467 6 1 0 -0.519636 -0.601851 1.452571 7 1 0 -1.239244 2.044984 0.735988 8 1 0 1.237157 2.045384 -0.738300 9 6 0 -1.878107 -0.841116 -0.223329 10 1 0 -1.755831 -1.926077 -0.322225 11 1 0 -2.784672 -0.659290 0.366533 12 1 0 -2.059385 -0.437392 -1.227172 13 6 0 1.878390 -0.840801 0.223141 14 1 0 1.757847 -1.926226 0.318823 15 1 0 2.785325 -0.655723 -0.365184 16 1 0 2.057896 -0.439625 1.228321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3362097 3.2672908 2.3553003 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3142973882 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000114 -0.000057 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.317261424296E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0015 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 0.000042495 -0.000006362 -0.000064562 2 6 -0.000042533 -0.000018984 -0.000022010 3 6 0.000042827 -0.000045192 0.000146088 4 6 -0.000038881 -0.000039063 0.000100843 5 1 0.000005149 0.000034020 0.000010833 6 1 -0.000013125 0.000019737 -0.000014483 7 1 0.000028234 -0.000000474 -0.000078253 8 1 -0.000027754 -0.000003883 -0.000078892 9 6 0.000015791 0.000025993 -0.000000735 10 1 0.000004503 0.000037885 -0.000000568 11 1 -0.000055063 -0.000018642 0.000014599 12 1 0.000024993 -0.000007160 -0.000027281 13 6 -0.000023348 0.000015621 0.000002020 14 1 -0.000000526 0.000032888 -0.000002712 15 1 0.000061476 -0.000025721 -0.000013929 16 1 -0.000024237 -0.000000663 0.000029042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146088 RMS 0.000040425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065324 RMS 0.000021902 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 7 8 9 10 DE= -3.29D-06 DEPred=-3.22D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.0182D+00 9.8985D-02 Trust test= 1.02D+00 RLast= 3.30D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00237 0.00323 0.00600 0.01149 Eigenvalues --- 0.02916 0.02987 0.04995 0.05321 0.05337 Eigenvalues --- 0.05392 0.05394 0.05479 0.06661 0.07599 Eigenvalues --- 0.08524 0.10489 0.13805 0.15741 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16057 Eigenvalues --- 0.19027 0.25685 0.25885 0.28519 0.29831 Eigenvalues --- 0.31461 0.32301 0.32598 0.32601 0.36123 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37262 Eigenvalues --- 0.44543 0.59066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.17863659D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89814 0.21073 -0.06478 -0.01591 -0.02818 Iteration 1 RMS(Cart)= 0.00315670 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99905 -0.00005 0.00019 0.00002 0.00021 2.99925 R2 2.89203 -0.00005 -0.00025 0.00008 -0.00017 2.89186 R3 2.08775 0.00000 0.00021 0.00031 0.00052 2.08827 R4 2.86017 -0.00003 0.00021 -0.00097 -0.00077 2.85941 R5 2.89202 -0.00004 -0.00025 0.00007 -0.00018 2.89185 R6 2.08773 0.00000 0.00021 0.00033 0.00054 2.08827 R7 2.86020 -0.00003 0.00021 -0.00100 -0.00079 2.85941 R8 2.53624 0.00006 0.00001 0.00009 0.00010 2.53634 R9 2.00569 0.00002 -0.00001 0.00006 0.00005 2.00575 R10 2.00569 0.00002 -0.00001 0.00006 0.00005 2.00574 R11 2.07170 -0.00004 0.00013 -0.00008 0.00005 2.07175 R12 2.07256 -0.00006 0.00015 -0.00017 -0.00002 2.07254 R13 2.07316 -0.00003 0.00014 -0.00014 0.00000 2.07316 R14 2.07167 -0.00003 0.00013 -0.00006 0.00007 2.07174 R15 2.07260 -0.00007 0.00015 -0.00020 -0.00005 2.07255 R16 2.07315 -0.00003 0.00014 -0.00014 0.00000 2.07316 A1 1.49055 0.00002 -0.00003 0.00001 -0.00003 1.49052 A2 1.97054 0.00000 -0.00047 0.00014 -0.00033 1.97020 A3 2.02536 -0.00003 0.00030 -0.00027 0.00003 2.02539 A4 1.97534 -0.00001 -0.00057 -0.00033 -0.00090 1.97445 A5 2.02775 -0.00001 0.00069 0.00042 0.00111 2.02886 A6 1.93779 0.00002 0.00004 0.00002 0.00006 1.93785 A7 1.49055 0.00002 -0.00003 0.00001 -0.00003 1.49052 A8 1.97068 -0.00002 -0.00049 -0.00022 -0.00071 1.96997 A9 2.02517 0.00001 0.00032 0.00006 0.00038 2.02554 A10 1.97532 0.00000 -0.00057 -0.00025 -0.00082 1.97450 A11 2.02783 -0.00002 0.00069 0.00032 0.00101 2.02884 A12 1.93779 0.00002 0.00004 0.00005 0.00009 1.93788 A13 1.65072 -0.00002 0.00005 -0.00001 0.00002 1.65074 A14 2.25006 -0.00001 0.00044 -0.00005 0.00036 2.25042 A15 2.38237 0.00003 -0.00048 0.00015 -0.00036 2.38201 A16 1.65072 -0.00002 0.00005 -0.00003 0.00001 1.65073 A17 2.25009 -0.00001 0.00043 -0.00010 0.00032 2.25040 A18 2.38237 0.00003 -0.00048 0.00011 -0.00039 2.38199 A19 1.94106 0.00000 0.00003 -0.00001 0.00003 1.94109 A20 1.93933 0.00002 0.00002 0.00031 0.00034 1.93967 A21 1.95397 0.00001 0.00012 0.00001 0.00013 1.95410 A22 1.88051 -0.00001 -0.00007 -0.00002 -0.00009 1.88042 A23 1.87558 0.00000 -0.00012 -0.00005 -0.00017 1.87541 A24 1.86976 -0.00002 0.00000 -0.00027 -0.00027 1.86949 A25 1.94113 0.00000 0.00003 -0.00004 -0.00001 1.94112 A26 1.93924 0.00002 0.00002 0.00039 0.00041 1.93965 A27 1.95402 0.00000 0.00012 -0.00005 0.00006 1.95408 A28 1.88054 -0.00001 -0.00007 -0.00003 -0.00010 1.88045 A29 1.87558 0.00000 -0.00012 -0.00005 -0.00018 1.87540 A30 1.86970 -0.00001 0.00001 -0.00023 -0.00023 1.86948 D1 0.02271 0.00001 0.00025 0.00034 0.00058 0.02330 D2 -1.95381 0.00001 0.00093 0.00063 0.00156 -1.95225 D3 2.06411 -0.00001 0.00105 0.00071 0.00176 2.06588 D4 -1.95381 0.00001 0.00093 0.00067 0.00161 -1.95221 D5 2.35285 0.00001 0.00162 0.00096 0.00258 2.35543 D6 0.08759 0.00000 0.00174 0.00105 0.00279 0.09037 D7 2.06405 0.00000 0.00105 0.00077 0.00182 2.06588 D8 0.08753 0.00000 0.00174 0.00106 0.00280 0.09033 D9 -2.17773 -0.00002 0.00186 0.00115 0.00300 -2.17473 D10 -0.02590 -0.00001 -0.00029 -0.00038 -0.00066 -0.02656 D11 3.11295 -0.00004 -0.00125 -0.00722 -0.00848 3.10447 D12 1.94584 0.00001 -0.00087 -0.00026 -0.00112 1.94471 D13 -1.19850 -0.00003 -0.00183 -0.00710 -0.00894 -1.20744 D14 -2.06493 0.00001 -0.00071 -0.00015 -0.00086 -2.06578 D15 1.07392 -0.00002 -0.00167 -0.00699 -0.00867 1.06525 D16 1.20609 -0.00001 -0.00142 -0.00543 -0.00684 1.19925 D17 -2.98224 -0.00001 -0.00147 -0.00523 -0.00669 -2.98893 D18 -0.89246 -0.00001 -0.00136 -0.00530 -0.00666 -0.89912 D19 2.91821 0.00000 -0.00091 -0.00533 -0.00624 2.91197 D20 -1.27012 0.00000 -0.00095 -0.00513 -0.00609 -1.27621 D21 0.81965 0.00000 -0.00085 -0.00520 -0.00605 0.81360 D22 -1.07483 -0.00001 -0.00105 -0.00539 -0.00644 -1.08127 D23 1.02002 -0.00001 -0.00110 -0.00519 -0.00629 1.01373 D24 3.10980 -0.00001 -0.00100 -0.00526 -0.00626 3.10354 D25 -0.02590 -0.00001 -0.00029 -0.00038 -0.00066 -0.02656 D26 3.10867 0.00003 -0.00062 0.01103 0.01040 3.11907 D27 1.94599 -0.00002 -0.00089 -0.00064 -0.00153 1.94447 D28 -1.20263 0.00002 -0.00123 0.01077 0.00954 -1.19308 D29 -2.06472 -0.00002 -0.00073 -0.00051 -0.00123 -2.06596 D30 1.06984 0.00002 -0.00106 0.01091 0.00984 1.07968 D31 1.20282 -0.00001 -0.00073 -0.00297 -0.00370 1.19912 D32 -2.98554 -0.00001 -0.00078 -0.00278 -0.00356 -2.98910 D33 -0.89567 -0.00001 -0.00068 -0.00291 -0.00359 -0.89925 D34 2.91487 0.00000 -0.00021 -0.00274 -0.00295 2.91192 D35 -1.27349 0.00000 -0.00026 -0.00256 -0.00282 -1.27630 D36 0.81639 0.00000 -0.00016 -0.00268 -0.00284 0.81355 D37 -1.07813 0.00000 -0.00036 -0.00275 -0.00311 -1.08124 D38 1.01670 0.00000 -0.00041 -0.00257 -0.00298 1.01372 D39 3.10658 -0.00001 -0.00030 -0.00270 -0.00300 3.10358 D40 0.02686 0.00001 0.00030 0.00040 0.00069 0.02755 D41 -3.11163 0.00004 0.00139 0.00813 0.00951 -3.10212 D42 -3.10679 -0.00004 0.00069 -0.01250 -0.01182 -3.11861 D43 0.03790 0.00000 0.00179 -0.00477 -0.00299 0.03491 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012533 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-1.673561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095109 -0.093279 0.019914 2 6 0 1.681783 -0.097357 -0.018205 3 6 0 1.563380 1.428252 -0.000407 4 6 0 0.221214 1.431641 -0.003710 5 1 0 -0.312888 -0.480380 0.971156 6 1 0 2.087573 -0.490219 -0.968027 7 1 0 2.334852 2.157181 0.006823 8 1 0 -0.546513 2.164215 -0.025783 9 6 0 2.373529 -0.728695 1.170272 10 1 0 2.212068 -1.812816 1.193476 11 1 0 3.455544 -0.552604 1.137499 12 1 0 2.008801 -0.321282 2.121348 13 6 0 -0.599617 -0.725695 -1.166247 14 1 0 -0.443679 -1.810701 -1.185246 15 1 0 -1.680731 -0.543940 -1.134380 16 1 0 -0.232639 -0.323817 -2.118810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587137 0.000000 3 C 2.114542 1.530300 0.000000 4 C 1.530307 2.114546 1.342175 0.000000 5 H 1.105066 2.259259 2.847313 2.211662 0.000000 6 H 2.259093 1.105065 2.211695 2.847235 3.085894 7 H 3.175089 2.347353 1.061395 2.234723 3.859688 8 H 2.347348 3.174912 2.234712 1.061394 2.835903 9 C 2.630262 1.513135 2.584424 3.267682 2.705207 10 H 2.969103 2.166142 3.514352 3.990395 2.863602 11 H 3.571064 2.165440 2.966294 3.962383 3.772793 12 H 2.851356 2.175953 2.785877 3.283912 2.595861 13 C 1.513133 2.630132 3.267603 2.584445 2.170457 14 H 2.166158 2.969026 3.990356 3.514383 2.537110 15 H 2.165432 3.570963 3.962284 2.966265 2.511636 16 H 2.175937 2.851111 3.283757 2.785904 3.094970 6 7 8 9 10 6 H 0.000000 7 H 2.831996 0.000000 8 H 3.856456 2.881559 0.000000 9 C 2.170476 3.111814 4.280902 0.000000 10 H 2.537096 4.145370 4.991306 1.096324 0.000000 11 H 2.511668 3.142819 4.975017 1.096740 1.771299 12 H 3.094993 3.274188 4.161430 1.097067 1.768314 13 C 2.704761 4.277637 3.107259 3.781392 3.828276 14 H 2.863231 4.988521 4.141845 3.828297 3.565293 15 H 3.772356 4.972253 3.138398 4.667181 4.709866 16 H 2.595259 4.155198 3.266432 4.215933 4.377778 11 12 13 14 15 11 H 0.000000 12 H 1.764804 0.000000 13 C 4.667069 4.216121 0.000000 14 H 4.709765 4.377966 1.096318 0.000000 15 H 5.616300 4.925646 1.096748 1.771318 0.000000 16 H 4.925300 4.796144 1.097066 1.768305 1.764802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667152 -0.210457 -0.429579 2 6 0 -0.667521 -0.209522 0.429286 3 6 0 -0.573425 1.315668 0.347080 4 6 0 0.574088 1.314895 -0.349087 5 1 0 0.519478 -0.600929 -1.452757 6 1 0 -0.519872 -0.599019 1.452839 7 1 0 -1.234691 2.046972 0.740120 8 1 0 1.242078 2.045128 -0.732630 9 6 0 -1.877946 -0.841337 -0.222835 10 1 0 -1.753819 -1.926003 -0.322927 11 1 0 -2.784313 -0.661814 0.368019 12 1 0 -2.061281 -0.437165 -1.226124 13 6 0 1.877019 -0.842403 0.223445 14 1 0 1.752164 -1.926874 0.324679 15 1 0 2.783626 -0.664078 -0.367419 16 1 0 2.060421 -0.437279 1.226338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3327870 3.2691408 2.3551109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3152706291 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 0.000024 0.000304 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.317291541759E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0015 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 0.000117028 -0.000002297 0.000457760 2 6 -0.000122198 0.000002451 -0.000143949 3 6 -0.000010218 0.000032812 -0.000481406 4 6 0.000013187 0.000007357 -0.000356532 5 1 0.000041670 0.000013241 -0.000075126 6 1 -0.000027948 0.000045979 0.000076406 7 1 0.000035433 -0.000032881 0.000316794 8 1 -0.000039188 -0.000023677 0.000219471 9 6 0.000096836 -0.000065546 0.000172562 10 1 0.000011683 0.000028469 0.000000029 11 1 -0.000042021 -0.000008806 0.000002576 12 1 0.000006583 0.000004363 -0.000014478 13 6 -0.000103161 -0.000009969 -0.000190405 14 1 -0.000009782 0.000028214 0.000008242 15 1 0.000041882 -0.000016769 -0.000000718 16 1 -0.000009785 -0.000002941 0.000008774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481406 RMS 0.000135794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176946 RMS 0.000049135 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 7 8 9 10 11 DE= 3.01D-06 DEPred=-1.67D-06 R=-1.80D+00 Trust test=-1.80D+00 RLast= 3.58D-02 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00237 0.00588 0.00907 0.01269 Eigenvalues --- 0.02913 0.03006 0.04408 0.05320 0.05332 Eigenvalues --- 0.05390 0.05393 0.05506 0.06736 0.07601 Eigenvalues --- 0.08365 0.10651 0.13723 0.15546 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16021 Eigenvalues --- 0.19036 0.25673 0.25694 0.28519 0.30008 Eigenvalues --- 0.31406 0.32341 0.32598 0.32601 0.36007 Eigenvalues --- 0.37216 0.37230 0.37230 0.37230 0.37263 Eigenvalues --- 0.44172 0.58906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.01135369D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24501 0.77803 -0.02934 0.00449 0.00181 Iteration 1 RMS(Cart)= 0.00178119 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99925 -0.00007 -0.00015 -0.00016 -0.00031 2.99895 R2 2.89186 -0.00001 0.00013 -0.00012 0.00001 2.89187 R3 2.08827 -0.00008 -0.00038 -0.00001 -0.00040 2.08787 R4 2.85941 0.00017 0.00052 0.00009 0.00061 2.86001 R5 2.89185 -0.00001 0.00013 -0.00011 0.00002 2.89186 R6 2.08827 -0.00009 -0.00040 -0.00001 -0.00040 2.08787 R7 2.85941 0.00018 0.00053 0.00008 0.00061 2.86002 R8 2.53634 0.00002 -0.00006 0.00006 0.00000 2.53634 R9 2.00575 0.00001 -0.00003 0.00004 0.00001 2.00575 R10 2.00574 0.00001 -0.00003 0.00004 0.00001 2.00575 R11 2.07175 -0.00003 -0.00004 -0.00008 -0.00012 2.07163 R12 2.07254 -0.00004 0.00001 -0.00013 -0.00012 2.07241 R13 2.07316 -0.00001 0.00000 -0.00007 -0.00007 2.07308 R14 2.07174 -0.00003 -0.00005 -0.00007 -0.00012 2.07162 R15 2.07255 -0.00004 0.00003 -0.00015 -0.00012 2.07243 R16 2.07316 -0.00001 -0.00001 -0.00007 -0.00007 2.07308 A1 1.49052 0.00001 0.00002 0.00003 0.00006 1.49058 A2 1.97020 -0.00004 0.00026 -0.00007 0.00020 1.97040 A3 2.02539 0.00003 -0.00002 -0.00001 -0.00003 2.02536 A4 1.97445 0.00002 0.00067 -0.00016 0.00051 1.97496 A5 2.02886 -0.00005 -0.00083 -0.00009 -0.00091 2.02795 A6 1.93785 0.00002 -0.00006 0.00022 0.00016 1.93801 A7 1.49052 0.00002 0.00002 0.00003 0.00006 1.49058 A8 1.96997 0.00004 0.00054 -0.00009 0.00045 1.97043 A9 2.02554 -0.00006 -0.00028 0.00005 -0.00024 2.02530 A10 1.97450 -0.00001 0.00062 -0.00016 0.00046 1.97496 A11 2.02884 -0.00001 -0.00075 -0.00011 -0.00087 2.02798 A12 1.93788 0.00002 -0.00008 0.00022 0.00014 1.93801 A13 1.65074 -0.00002 -0.00002 -0.00004 -0.00005 1.65069 A14 2.25042 -0.00004 -0.00026 -0.00010 -0.00035 2.25007 A15 2.38201 0.00006 0.00026 0.00013 0.00040 2.38242 A16 1.65073 -0.00001 -0.00001 -0.00003 -0.00005 1.65069 A17 2.25040 -0.00004 -0.00023 -0.00010 -0.00033 2.25007 A18 2.38199 0.00005 0.00028 0.00014 0.00043 2.38241 A19 1.94109 0.00001 -0.00003 0.00002 -0.00001 1.94108 A20 1.93967 0.00000 -0.00026 0.00013 -0.00013 1.93954 A21 1.95410 -0.00001 -0.00011 0.00004 -0.00007 1.95403 A22 1.88042 -0.00001 0.00007 -0.00007 0.00001 1.88043 A23 1.87541 0.00000 0.00014 -0.00001 0.00013 1.87554 A24 1.86949 0.00000 0.00021 -0.00012 0.00008 1.86957 A25 1.94112 -0.00001 0.00000 -0.00001 -0.00001 1.94111 A26 1.93965 0.00000 -0.00031 0.00016 -0.00015 1.93950 A27 1.95408 0.00001 -0.00006 0.00002 -0.00004 1.95404 A28 1.88045 -0.00001 0.00008 -0.00008 0.00000 1.88045 A29 1.87540 0.00000 0.00014 -0.00001 0.00013 1.87553 A30 1.86948 0.00000 0.00017 -0.00010 0.00007 1.86955 D1 0.02330 0.00001 -0.00035 0.00009 -0.00026 0.02304 D2 -1.95225 0.00001 -0.00109 0.00026 -0.00082 -1.95307 D3 2.06588 0.00000 -0.00123 -0.00001 -0.00124 2.06464 D4 -1.95221 -0.00001 -0.00112 0.00026 -0.00086 -1.95307 D5 2.35543 -0.00001 -0.00185 0.00043 -0.00142 2.35401 D6 0.09037 -0.00002 -0.00200 0.00016 -0.00184 0.08853 D7 2.06588 -0.00004 -0.00127 0.00001 -0.00126 2.06461 D8 0.09033 -0.00004 -0.00201 0.00018 -0.00182 0.08850 D9 -2.17473 -0.00005 -0.00215 -0.00009 -0.00224 -2.17697 D10 -0.02656 -0.00001 0.00040 -0.00011 0.00030 -0.02627 D11 3.10447 0.00010 0.00642 -0.00004 0.00639 3.11086 D12 1.94471 -0.00004 0.00076 -0.00018 0.00058 1.94529 D13 -1.20744 0.00007 0.00678 -0.00011 0.00667 -1.20077 D14 -2.06578 -0.00005 0.00055 -0.00010 0.00044 -2.06534 D15 1.06525 0.00007 0.00657 -0.00003 0.00654 1.07178 D16 1.19925 0.00000 0.00505 -0.00243 0.00262 1.20187 D17 -2.98893 -0.00001 0.00494 -0.00242 0.00251 -2.98642 D18 -0.89912 0.00000 0.00491 -0.00243 0.00248 -0.89664 D19 2.91197 0.00001 0.00460 -0.00244 0.00216 2.91413 D20 -1.27621 0.00000 0.00449 -0.00243 0.00205 -1.27416 D21 0.81360 0.00000 0.00446 -0.00244 0.00202 0.81562 D22 -1.08127 0.00000 0.00475 -0.00254 0.00221 -1.07907 D23 1.01373 -0.00001 0.00464 -0.00254 0.00210 1.01583 D24 3.10354 0.00000 0.00461 -0.00254 0.00207 3.10561 D25 -0.02656 -0.00001 0.00040 -0.00011 0.00030 -0.02627 D26 3.11907 -0.00014 -0.00796 -0.00027 -0.00822 3.11085 D27 1.94447 0.00004 0.00106 -0.00020 0.00086 1.94532 D28 -1.19308 -0.00008 -0.00729 -0.00036 -0.00766 -1.20074 D29 -2.06596 0.00005 0.00083 -0.00016 0.00067 -2.06528 D30 1.07968 -0.00008 -0.00753 -0.00032 -0.00784 1.07183 D31 1.19912 0.00001 0.00273 -0.00129 0.00143 1.20056 D32 -2.98910 0.00001 0.00263 -0.00128 0.00135 -2.98775 D33 -0.89925 0.00001 0.00265 -0.00132 0.00132 -0.89793 D34 2.91192 0.00000 0.00217 -0.00129 0.00088 2.91280 D35 -1.27630 0.00000 0.00208 -0.00128 0.00080 -1.27550 D36 0.81355 -0.00001 0.00209 -0.00132 0.00077 0.81432 D37 -1.08124 -0.00001 0.00228 -0.00142 0.00087 -1.08037 D38 1.01372 -0.00001 0.00219 -0.00140 0.00078 1.01451 D39 3.10358 -0.00002 0.00220 -0.00145 0.00075 3.10433 D40 0.02755 0.00001 -0.00042 0.00011 -0.00031 0.02724 D41 -3.10212 -0.00012 -0.00722 0.00003 -0.00719 -3.10930 D42 -3.11861 0.00015 0.00903 0.00029 0.00931 -3.10929 D43 0.03491 0.00002 0.00223 0.00021 0.00244 0.03735 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007598 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-3.490444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095268 -0.093835 0.019511 2 6 0 1.681760 -0.098077 -0.019332 3 6 0 1.563581 1.427570 -0.002653 4 6 0 0.221413 1.431072 -0.004945 5 1 0 -0.312457 -0.480875 0.970651 6 1 0 2.087472 -0.492082 -0.968466 7 1 0 2.335405 2.156050 0.010445 8 1 0 -0.546591 2.163501 -0.021762 9 6 0 2.373845 -0.727583 1.170331 10 1 0 2.213417 -1.811768 1.194660 11 1 0 3.455633 -0.550505 1.137576 12 1 0 2.008444 -0.319362 2.120756 13 6 0 -0.600182 -0.725731 -1.166913 14 1 0 -0.446573 -1.811017 -1.185027 15 1 0 -1.680855 -0.541645 -1.135700 16 1 0 -0.231796 -0.325212 -2.119460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586973 0.000000 3 C 2.114500 1.530308 0.000000 4 C 1.530311 2.114501 1.342174 0.000000 5 H 1.104855 2.259093 2.847630 2.211864 0.000000 6 H 2.259109 1.104851 2.211859 2.847642 3.085442 7 H 3.174946 2.347174 1.061399 2.234903 3.858308 8 H 2.347180 3.174947 2.234901 1.061398 2.834153 9 C 2.630197 1.513459 2.584009 3.267113 2.704987 10 H 2.969651 2.166373 3.514137 3.990381 2.863825 11 H 3.570808 2.165584 2.965260 3.961335 3.772428 12 H 2.850673 2.176159 2.785416 3.282698 2.595267 13 C 1.513455 2.630238 3.267121 2.583987 2.170696 14 H 2.166384 2.970322 3.990887 3.514248 2.536575 15 H 2.165562 3.570743 3.960804 2.964598 2.512552 16 H 2.176167 2.850232 3.282757 2.785875 3.095080 6 7 8 9 10 6 H 0.000000 7 H 2.834139 0.000000 8 H 3.858323 2.882186 0.000000 9 C 2.170696 3.108400 4.278832 0.000000 10 H 2.537035 4.142563 4.989999 1.096260 0.000000 11 H 2.512109 3.138594 4.972695 1.096674 1.771198 12 H 3.095056 3.269248 4.157307 1.097028 1.768316 13 C 2.705079 4.278844 3.108361 3.782532 3.830515 14 H 2.864938 4.990609 4.142461 3.830966 3.569098 15 H 3.772361 4.972077 3.137710 4.668291 4.712658 16 H 2.594539 4.157364 3.270034 4.215921 4.378619 11 12 13 14 15 11 H 0.000000 12 H 1.764773 0.000000 13 C 4.668084 4.216495 0.000000 14 H 4.712811 4.379537 1.096252 0.000000 15 H 5.617061 4.925936 1.096685 1.771212 0.000000 16 H 4.925056 4.795638 1.097027 1.768307 1.764766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667045 -0.210486 -0.429699 2 6 0 -0.667071 -0.210454 0.429731 3 6 0 -0.573476 1.314829 0.348523 4 6 0 0.573490 1.314805 -0.348542 5 1 0 0.519387 -0.601027 -1.452627 6 1 0 -0.519455 -0.600963 1.452672 7 1 0 -1.238515 2.045302 0.736725 8 1 0 1.238541 2.045252 -0.736770 9 6 0 -1.878051 -0.841176 -0.223166 10 1 0 -1.754761 -1.925838 -0.323636 11 1 0 -2.784321 -0.661169 0.367568 12 1 0 -2.060739 -0.436349 -1.226267 13 6 0 1.878056 -0.841175 0.223163 14 1 0 1.755366 -1.926003 0.322482 15 1 0 2.784507 -0.660013 -0.366959 16 1 0 2.060040 -0.437254 1.226755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3358126 3.2677776 2.3552897 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3161738324 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000046 -0.000230 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.317256138200E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0015 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 0.000015781 -0.000027215 0.000049337 2 6 -0.000016723 -0.000031233 -0.000047549 3 6 -0.000008741 0.000028057 -0.000009105 4 6 0.000011026 0.000027118 0.000009507 5 1 0.000003626 0.000008074 -0.000018092 6 1 -0.000005168 0.000006406 0.000016781 7 1 0.000010869 -0.000009809 0.000009601 8 1 -0.000011279 -0.000009923 -0.000009774 9 6 0.000019612 -0.000003385 0.000024960 10 1 0.000000164 0.000009986 -0.000002614 11 1 -0.000016395 -0.000005234 -0.000000674 12 1 0.000002373 0.000003512 -0.000007480 13 6 -0.000023207 -0.000000643 -0.000026270 14 1 0.000001498 0.000007939 0.000002415 15 1 0.000019108 -0.000008803 0.000001217 16 1 -0.000002543 0.000005154 0.000007740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049337 RMS 0.000016801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020272 RMS 0.000007309 Search for a local minimum. Step number 12 out of a maximum of 99 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 6 7 8 9 10 11 12 DE= -3.54D-06 DEPred=-3.49D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 1.0091D+00 6.9729D-02 Trust test= 1.01D+00 RLast= 2.32D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00237 0.00597 0.01157 0.01292 Eigenvalues --- 0.02912 0.03011 0.04754 0.05320 0.05334 Eigenvalues --- 0.05392 0.05394 0.05518 0.06739 0.07593 Eigenvalues --- 0.08533 0.10665 0.13559 0.15800 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16025 Eigenvalues --- 0.19031 0.25434 0.25686 0.28518 0.30371 Eigenvalues --- 0.31774 0.32420 0.32598 0.32601 0.35545 Eigenvalues --- 0.37162 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.43590 0.58808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30433221D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46864 -0.11534 -0.37560 0.01573 0.00656 Iteration 1 RMS(Cart)= 0.00080705 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99895 -0.00002 -0.00010 0.00000 -0.00010 2.99885 R2 2.89187 0.00002 -0.00006 0.00016 0.00009 2.89196 R3 2.08787 -0.00002 -0.00004 -0.00004 -0.00007 2.08780 R4 2.86001 0.00001 0.00004 0.00000 0.00004 2.86006 R5 2.89186 0.00002 -0.00006 0.00016 0.00010 2.89196 R6 2.08787 -0.00002 -0.00003 -0.00003 -0.00007 2.08780 R7 2.86002 0.00001 0.00003 0.00000 0.00004 2.86006 R8 2.53634 0.00000 0.00004 -0.00005 -0.00001 2.53633 R9 2.00575 0.00000 0.00002 -0.00002 0.00000 2.00576 R10 2.00575 0.00000 0.00002 -0.00002 0.00000 2.00576 R11 2.07163 -0.00001 -0.00005 0.00000 -0.00005 2.07159 R12 2.07241 -0.00002 -0.00007 -0.00001 -0.00008 2.07233 R13 2.07308 -0.00001 -0.00004 0.00001 -0.00003 2.07305 R14 2.07162 -0.00001 -0.00005 0.00001 -0.00004 2.07158 R15 2.07243 -0.00002 -0.00008 -0.00001 -0.00009 2.07234 R16 2.07308 -0.00001 -0.00004 0.00001 -0.00003 2.07305 A1 1.49058 0.00000 0.00002 0.00000 0.00002 1.49060 A2 1.97040 0.00000 0.00000 0.00006 0.00006 1.97046 A3 2.02536 -0.00001 -0.00001 -0.00005 -0.00007 2.02529 A4 1.97496 0.00000 -0.00003 0.00009 0.00006 1.97501 A5 2.02795 -0.00001 -0.00011 -0.00004 -0.00015 2.02780 A6 1.93801 0.00000 0.00010 -0.00004 0.00006 1.93808 A7 1.49058 0.00000 0.00002 0.00000 0.00002 1.49059 A8 1.97043 0.00000 -0.00001 0.00005 0.00004 1.97047 A9 2.02530 0.00000 0.00001 -0.00004 -0.00003 2.02528 A10 1.97496 0.00000 -0.00003 0.00009 0.00006 1.97502 A11 2.02798 -0.00001 -0.00012 -0.00005 -0.00017 2.02781 A12 1.93801 0.00000 0.00010 -0.00004 0.00006 1.93808 A13 1.65069 0.00000 -0.00002 0.00001 -0.00002 1.65067 A14 2.25007 -0.00001 -0.00006 -0.00008 -0.00014 2.24993 A15 2.38242 0.00002 0.00009 0.00007 0.00016 2.38257 A16 1.65069 0.00000 -0.00002 0.00001 -0.00002 1.65067 A17 2.25007 -0.00001 -0.00006 -0.00008 -0.00014 2.24993 A18 2.38241 0.00002 0.00009 0.00007 0.00016 2.38257 A19 1.94108 0.00000 0.00000 -0.00002 -0.00002 1.94106 A20 1.93954 0.00000 0.00004 -0.00001 0.00003 1.93957 A21 1.95403 -0.00001 0.00000 -0.00005 -0.00005 1.95398 A22 1.88043 0.00000 -0.00002 0.00001 -0.00001 1.88042 A23 1.87554 0.00001 0.00002 0.00003 0.00005 1.87559 A24 1.86957 0.00000 -0.00004 0.00003 -0.00001 1.86957 A25 1.94111 0.00000 -0.00001 -0.00003 -0.00004 1.94107 A26 1.93950 0.00000 0.00005 0.00000 0.00006 1.93956 A27 1.95404 -0.00001 -0.00001 -0.00005 -0.00006 1.95399 A28 1.88045 0.00000 -0.00003 0.00001 -0.00002 1.88043 A29 1.87553 0.00001 0.00002 0.00004 0.00005 1.87559 A30 1.86955 0.00000 -0.00003 0.00004 0.00001 1.86956 D1 0.02304 0.00000 0.00004 -0.00005 -0.00001 0.02303 D2 -1.95307 0.00000 0.00007 -0.00016 -0.00008 -1.95316 D3 2.06464 0.00000 -0.00007 -0.00012 -0.00019 2.06444 D4 -1.95307 0.00000 0.00007 -0.00016 -0.00009 -1.95315 D5 2.35401 0.00000 0.00010 -0.00026 -0.00016 2.35385 D6 0.08853 -0.00001 -0.00005 -0.00022 -0.00027 0.08826 D7 2.06461 0.00000 -0.00006 -0.00011 -0.00018 2.06444 D8 0.08850 -0.00001 -0.00004 -0.00021 -0.00025 0.08825 D9 -2.17697 -0.00001 -0.00018 -0.00018 -0.00036 -2.17733 D10 -0.02627 0.00000 -0.00005 0.00006 0.00001 -0.02626 D11 3.11086 0.00000 -0.00014 -0.00002 -0.00016 3.11069 D12 1.94529 0.00000 -0.00004 0.00013 0.00009 1.94539 D13 -1.20077 0.00000 -0.00014 0.00006 -0.00008 -1.20085 D14 -2.06534 0.00000 -0.00003 0.00013 0.00010 -2.06524 D15 1.07178 0.00000 -0.00012 0.00005 -0.00007 1.07171 D16 1.20187 0.00000 -0.00091 -0.00095 -0.00186 1.20001 D17 -2.98642 0.00000 -0.00092 -0.00096 -0.00187 -2.98829 D18 -0.89664 0.00000 -0.00092 -0.00094 -0.00186 -0.89851 D19 2.91413 0.00000 -0.00095 -0.00101 -0.00196 2.91217 D20 -1.27416 0.00000 -0.00095 -0.00102 -0.00197 -1.27613 D21 0.81562 0.00000 -0.00096 -0.00100 -0.00196 0.81366 D22 -1.07907 0.00000 -0.00100 -0.00095 -0.00195 -1.08102 D23 1.01583 0.00000 -0.00100 -0.00096 -0.00196 1.01387 D24 3.10561 0.00000 -0.00101 -0.00095 -0.00195 3.10365 D25 -0.02627 0.00000 -0.00005 0.00006 0.00001 -0.02626 D26 3.11085 0.00000 -0.00021 0.00000 -0.00021 3.11064 D27 1.94532 0.00000 -0.00006 0.00012 0.00007 1.94539 D28 -1.20074 0.00000 -0.00022 0.00006 -0.00015 -1.20089 D29 -2.06528 0.00000 -0.00005 0.00011 0.00006 -2.06523 D30 1.07183 0.00000 -0.00022 0.00005 -0.00016 1.07167 D31 1.20056 0.00000 -0.00049 -0.00052 -0.00101 1.19954 D32 -2.98775 0.00000 -0.00049 -0.00053 -0.00101 -2.98877 D33 -0.89793 0.00000 -0.00051 -0.00052 -0.00104 -0.89896 D34 2.91280 0.00000 -0.00052 -0.00058 -0.00110 2.91170 D35 -1.27550 0.00000 -0.00052 -0.00058 -0.00110 -1.27661 D36 0.81432 0.00000 -0.00054 -0.00058 -0.00112 0.81319 D37 -1.08037 0.00000 -0.00058 -0.00053 -0.00111 -1.08148 D38 1.01451 0.00000 -0.00058 -0.00053 -0.00111 1.01340 D39 3.10433 0.00000 -0.00060 -0.00053 -0.00113 3.10320 D40 0.02724 0.00000 0.00005 -0.00006 -0.00001 0.02723 D41 -3.10930 0.00000 0.00016 0.00002 0.00018 -3.10912 D42 -3.10929 0.00000 0.00023 0.00000 0.00024 -3.10905 D43 0.03735 0.00001 0.00034 0.00009 0.00044 0.03778 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003014 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-4.045154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095275 -0.093896 0.019524 2 6 0 1.681714 -0.098236 -0.019335 3 6 0 1.563652 1.427473 -0.002735 4 6 0 0.221490 1.431054 -0.004998 5 1 0 -0.312511 -0.480917 0.970598 6 1 0 2.087421 -0.492365 -0.968377 7 1 0 2.335634 2.155785 0.010490 8 1 0 -0.546588 2.163405 -0.021970 9 6 0 2.373749 -0.727518 1.170500 10 1 0 2.212385 -1.811521 1.195636 11 1 0 3.455638 -0.551424 1.137210 12 1 0 2.009080 -0.318277 2.120748 13 6 0 -0.600149 -0.725628 -1.167030 14 1 0 -0.444988 -1.810655 -1.186286 15 1 0 -1.681019 -0.543162 -1.134896 16 1 0 -0.232997 -0.323617 -2.119405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586921 0.000000 3 C 2.114518 1.530360 0.000000 4 C 1.530360 2.114519 1.342169 0.000000 5 H 1.104816 2.259059 2.847687 2.211918 0.000000 6 H 2.259064 1.104815 2.211917 2.847690 3.085358 7 H 3.174957 2.347150 1.061400 2.234968 3.858327 8 H 2.347151 3.174958 2.234968 1.061400 2.834153 9 C 2.630145 1.513478 2.583935 3.267024 2.704952 10 H 2.969112 2.166359 3.513976 3.989922 2.862909 11 H 3.570797 2.165591 2.965657 3.961638 3.772490 12 H 2.850989 2.176130 2.784821 3.282443 2.595974 13 C 1.513476 2.630156 3.267026 2.583928 2.170731 14 H 2.166362 2.969346 3.990100 3.514016 2.537302 15 H 2.165583 3.570772 3.961450 2.965424 2.511931 16 H 2.176132 2.850826 3.282461 2.784985 3.095026 6 7 8 9 10 6 H 0.000000 7 H 2.834165 0.000000 8 H 3.858343 2.882415 0.000000 9 C 2.170732 3.108137 4.278760 0.000000 10 H 2.537468 4.142376 4.989442 1.096236 0.000000 11 H 2.511773 3.138931 4.973109 1.096632 1.771140 12 H 3.095018 3.268151 4.157094 1.097011 1.768316 13 C 2.704978 4.278775 3.108142 3.782607 3.830365 14 H 2.863297 4.989667 4.142355 3.830523 3.568639 15 H 3.772460 4.972900 3.138638 4.667975 4.711551 16 H 2.595704 4.157132 3.268463 4.216839 4.379868 11 12 13 14 15 11 H 0.000000 12 H 1.764720 0.000000 13 C 4.667899 4.217048 0.000000 14 H 4.711601 4.380195 1.096233 0.000000 15 H 5.616742 4.926116 1.096635 1.771144 0.000000 16 H 4.925796 4.796439 1.097011 1.768314 1.764717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666993 -0.210565 -0.429757 2 6 0 -0.666999 -0.210559 0.429767 3 6 0 -0.573444 1.314780 0.348592 4 6 0 0.573446 1.314776 -0.348589 5 1 0 0.519333 -0.601145 -1.452627 6 1 0 -0.519350 -0.601134 1.452639 7 1 0 -1.238639 2.045119 0.736780 8 1 0 1.238621 2.045111 -0.736820 9 6 0 -1.878089 -0.841075 -0.223169 10 1 0 -1.754447 -1.925567 -0.324762 11 1 0 -2.784116 -0.662001 0.368143 12 1 0 -2.061383 -0.435281 -1.225749 13 6 0 1.878093 -0.841072 0.223166 14 1 0 1.754663 -1.925626 0.324340 15 1 0 2.784186 -0.661583 -0.367923 16 1 0 2.061131 -0.435607 1.225926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3361806 3.2677110 2.3553660 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3170429844 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000027 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.317255489380E-01 A.U. after 8 cycles NFock= 7 Conv=0.48D-08 -V/T= 1.0015 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 0.000002882 0.000002479 0.000021319 2 6 -0.000002846 0.000001365 -0.000021782 3 6 -0.000006141 0.000003494 -0.000003747 4 6 0.000006879 0.000003506 0.000006851 5 1 -0.000001157 0.000002839 -0.000006896 6 1 0.000000615 0.000002246 0.000006679 7 1 0.000001279 -0.000004199 0.000001522 8 1 -0.000001404 -0.000004239 -0.000003536 9 6 0.000005036 -0.000002466 0.000009451 10 1 -0.000001467 -0.000002979 -0.000000414 11 1 0.000003420 -0.000000487 -0.000002563 12 1 -0.000002841 0.000002495 0.000002759 13 6 -0.000006011 -0.000001948 -0.000010044 14 1 0.000001972 -0.000003551 0.000000239 15 1 -0.000002883 -0.000001509 0.000002765 16 1 0.000002665 0.000002953 -0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021782 RMS 0.000005873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011208 RMS 0.000002518 Search for a local minimum. Step number 13 out of a maximum of 99 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 6 7 8 9 10 11 12 13 DE= -6.49D-08 DEPred=-4.05D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.72D-03 DXMaxT set to 6.00D-01 ITU= 0 1 -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00237 0.00593 0.01064 0.01294 Eigenvalues --- 0.02899 0.03011 0.04777 0.05320 0.05332 Eigenvalues --- 0.05392 0.05393 0.05519 0.06737 0.07630 Eigenvalues --- 0.08409 0.10658 0.13318 0.15745 0.15912 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.19029 0.25594 0.25686 0.28518 0.30548 Eigenvalues --- 0.31535 0.32531 0.32598 0.32600 0.36340 Eigenvalues --- 0.37158 0.37229 0.37230 0.37230 0.37234 Eigenvalues --- 0.45292 0.59110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.43953901D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38546 -0.39034 0.00466 -0.00103 0.00124 Iteration 1 RMS(Cart)= 0.00040060 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99885 0.00000 -0.00004 0.00002 -0.00002 2.99883 R2 2.89196 0.00000 0.00004 -0.00002 0.00001 2.89197 R3 2.08780 -0.00001 -0.00003 0.00000 -0.00003 2.08777 R4 2.86006 0.00001 0.00002 0.00002 0.00004 2.86010 R5 2.89196 0.00000 0.00004 -0.00003 0.00001 2.89197 R6 2.08780 -0.00001 -0.00003 0.00000 -0.00003 2.08777 R7 2.86006 0.00001 0.00001 0.00002 0.00004 2.86009 R8 2.53633 0.00000 0.00000 -0.00001 -0.00001 2.53632 R9 2.00576 0.00000 0.00000 -0.00001 -0.00001 2.00575 R10 2.00576 0.00000 0.00000 -0.00001 -0.00001 2.00575 R11 2.07159 0.00000 -0.00002 0.00002 0.00000 2.07159 R12 2.07233 0.00000 -0.00003 0.00003 0.00000 2.07233 R13 2.07305 0.00000 -0.00001 0.00002 0.00001 2.07306 R14 2.07158 0.00000 -0.00001 0.00002 0.00001 2.07159 R15 2.07234 0.00000 -0.00004 0.00003 -0.00001 2.07233 R16 2.07305 0.00000 -0.00001 0.00002 0.00001 2.07306 A1 1.49060 0.00000 0.00001 -0.00001 0.00000 1.49060 A2 1.97046 0.00000 0.00002 0.00003 0.00005 1.97051 A3 2.02529 0.00000 -0.00003 -0.00001 -0.00004 2.02526 A4 1.97501 0.00000 0.00002 -0.00001 0.00001 1.97503 A5 2.02780 0.00000 -0.00006 0.00002 -0.00003 2.02777 A6 1.93808 0.00000 0.00002 -0.00002 0.00001 1.93809 A7 1.49059 0.00000 0.00001 0.00000 0.00000 1.49060 A8 1.97047 0.00000 0.00001 0.00003 0.00004 1.97051 A9 2.02528 0.00000 -0.00001 -0.00001 -0.00002 2.02526 A10 1.97502 0.00000 0.00002 -0.00001 0.00001 1.97503 A11 2.02781 0.00000 -0.00006 0.00002 -0.00004 2.02777 A12 1.93808 0.00000 0.00002 -0.00002 0.00001 1.93809 A13 1.65067 0.00000 -0.00001 0.00001 0.00000 1.65067 A14 2.24993 0.00000 -0.00005 -0.00001 -0.00006 2.24987 A15 2.38257 0.00000 0.00006 0.00000 0.00006 2.38263 A16 1.65067 0.00000 -0.00001 0.00001 0.00000 1.65067 A17 2.24993 0.00000 -0.00005 -0.00001 -0.00006 2.24987 A18 2.38257 0.00000 0.00006 0.00000 0.00006 2.38263 A19 1.94106 0.00000 -0.00001 -0.00001 -0.00002 1.94105 A20 1.93957 0.00000 0.00001 -0.00001 0.00000 1.93957 A21 1.95398 0.00000 -0.00002 0.00000 -0.00002 1.95396 A22 1.88042 0.00000 0.00000 0.00000 0.00000 1.88042 A23 1.87559 0.00000 0.00002 -0.00001 0.00001 1.87560 A24 1.86957 0.00000 0.00000 0.00003 0.00002 1.86959 A25 1.94107 0.00000 -0.00001 -0.00001 -0.00002 1.94105 A26 1.93956 0.00000 0.00002 -0.00001 0.00001 1.93957 A27 1.95399 0.00000 -0.00002 0.00000 -0.00003 1.95396 A28 1.88043 0.00000 -0.00001 0.00000 -0.00001 1.88042 A29 1.87559 0.00000 0.00002 -0.00001 0.00001 1.87560 A30 1.86956 0.00000 0.00000 0.00003 0.00003 1.86959 D1 0.02303 0.00000 0.00000 -0.00002 -0.00002 0.02301 D2 -1.95316 0.00000 -0.00003 -0.00001 -0.00004 -1.95319 D3 2.06444 0.00000 -0.00007 0.00000 -0.00007 2.06437 D4 -1.95315 0.00000 -0.00003 -0.00001 -0.00004 -1.95319 D5 2.35385 0.00000 -0.00006 0.00001 -0.00005 2.35379 D6 0.08826 0.00000 -0.00010 0.00002 -0.00009 0.08817 D7 2.06444 0.00000 -0.00007 0.00000 -0.00006 2.06437 D8 0.08825 0.00000 -0.00009 0.00002 -0.00008 0.08817 D9 -2.17733 0.00000 -0.00014 0.00003 -0.00011 -2.17744 D10 -0.02626 0.00000 0.00000 0.00002 0.00002 -0.02623 D11 3.11069 0.00000 -0.00010 0.00002 -0.00008 3.11062 D12 1.94539 0.00000 0.00003 0.00004 0.00008 1.94546 D13 -1.20085 0.00000 -0.00007 0.00005 -0.00002 -1.20087 D14 -2.06524 0.00000 0.00004 0.00003 0.00007 -2.06517 D15 1.07171 0.00000 -0.00006 0.00003 -0.00003 1.07168 D16 1.20001 0.00000 -0.00072 -0.00024 -0.00096 1.19905 D17 -2.98829 0.00000 -0.00072 -0.00025 -0.00097 -2.98927 D18 -0.89851 0.00000 -0.00072 -0.00022 -0.00094 -0.89945 D19 2.91217 0.00000 -0.00075 -0.00024 -0.00100 2.91118 D20 -1.27613 0.00000 -0.00076 -0.00025 -0.00101 -1.27714 D21 0.81366 0.00000 -0.00075 -0.00022 -0.00098 0.81268 D22 -1.08102 0.00000 -0.00075 -0.00025 -0.00100 -1.08202 D23 1.01387 0.00000 -0.00076 -0.00026 -0.00102 1.01285 D24 3.10365 0.00000 -0.00075 -0.00023 -0.00099 3.10267 D25 -0.02626 0.00000 0.00000 0.00002 0.00002 -0.02623 D26 3.11064 0.00000 -0.00004 0.00001 -0.00003 3.11060 D27 1.94539 0.00000 0.00003 0.00004 0.00007 1.94546 D28 -1.20089 0.00000 -0.00002 0.00003 0.00001 -1.20088 D29 -2.06523 0.00000 0.00002 0.00003 0.00005 -2.06517 D30 1.07167 0.00000 -0.00003 0.00002 0.00000 1.07167 D31 1.19954 0.00000 -0.00039 -0.00013 -0.00052 1.19902 D32 -2.98877 0.00000 -0.00039 -0.00014 -0.00053 -2.98929 D33 -0.89896 0.00000 -0.00040 -0.00011 -0.00051 -0.89948 D34 2.91170 0.00000 -0.00042 -0.00013 -0.00055 2.91115 D35 -1.27661 0.00000 -0.00042 -0.00014 -0.00056 -1.27717 D36 0.81319 0.00000 -0.00043 -0.00011 -0.00054 0.81265 D37 -1.08148 0.00000 -0.00043 -0.00014 -0.00057 -1.08205 D38 1.01340 0.00000 -0.00043 -0.00015 -0.00057 1.01282 D39 3.10320 0.00000 -0.00044 -0.00012 -0.00056 3.10264 D40 0.02723 0.00000 0.00000 -0.00002 -0.00002 0.02720 D41 -3.10912 0.00000 0.00011 -0.00002 0.00009 -3.10903 D42 -3.10905 0.00000 0.00005 -0.00001 0.00004 -3.10901 D43 0.03778 0.00000 0.00016 -0.00001 0.00015 0.03794 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001563 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-7.537041D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1048 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5304 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5135 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3422 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0614 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0614 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0966 -DE/DX = 0.0 ! ! R13 R(9,12) 1.097 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0962 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0966 -DE/DX = 0.0 ! ! R16 R(13,16) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.4048 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.8991 -DE/DX = 0.0 ! ! A3 A(2,1,13) 116.0407 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.16 -DE/DX = 0.0 ! ! A5 A(4,1,13) 116.1844 -DE/DX = 0.0 ! ! A6 A(5,1,13) 111.0437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.4048 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.8995 -DE/DX = 0.0 ! ! A9 A(1,2,9) 116.0398 -DE/DX = 0.0 ! ! A10 A(3,2,6) 113.16 -DE/DX = 0.0 ! ! A11 A(3,2,9) 116.1849 -DE/DX = 0.0 ! ! A12 A(6,2,9) 111.0437 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.5764 -DE/DX = 0.0 ! ! A14 A(2,3,7) 128.9115 -DE/DX = 0.0 ! ! A15 A(4,3,7) 136.5114 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.5763 -DE/DX = 0.0 ! ! A17 A(1,4,8) 128.9117 -DE/DX = 0.0 ! ! A18 A(3,4,8) 136.5113 -DE/DX = 0.0 ! ! A19 A(2,9,10) 111.2148 -DE/DX = 0.0 ! ! A20 A(2,9,11) 111.1291 -DE/DX = 0.0 ! ! A21 A(2,9,12) 111.9549 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.7401 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.4633 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.1182 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.2153 -DE/DX = 0.0 ! ! A26 A(1,13,15) 111.1284 -DE/DX = 0.0 ! ! A27 A(1,13,16) 111.9552 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7405 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4632 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1178 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 1.3195 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -111.9076 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) 118.2839 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -111.9075 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 134.8655 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 5.0569 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 118.2835 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) 5.0565 -DE/DX = 0.0 ! ! D9 D(13,1,2,9) -124.7521 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -1.5045 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) 178.2296 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) 111.4624 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) -68.8035 -DE/DX = 0.0 ! ! D14 D(13,1,4,3) -118.3296 -DE/DX = 0.0 ! ! D15 D(13,1,4,8) 61.4045 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) 68.7555 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -171.2165 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) -51.4806 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) 166.8553 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) -73.1167 -DE/DX = 0.0 ! ! D21 D(4,1,13,16) 46.6192 -DE/DX = 0.0 ! ! D22 D(5,1,13,14) -61.9377 -DE/DX = 0.0 ! ! D23 D(5,1,13,15) 58.0903 -DE/DX = 0.0 ! ! D24 D(5,1,13,16) 177.8262 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -1.5045 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 178.2264 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 111.4629 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -68.8062 -DE/DX = 0.0 ! ! D29 D(9,2,3,4) -118.3287 -DE/DX = 0.0 ! ! D30 D(9,2,3,7) 61.4022 -DE/DX = 0.0 ! ! D31 D(1,2,9,10) 68.7287 -DE/DX = 0.0 ! ! D32 D(1,2,9,11) -171.2436 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) -51.5069 -DE/DX = 0.0 ! ! D34 D(3,2,9,10) 166.8282 -DE/DX = 0.0 ! ! D35 D(3,2,9,11) -73.1441 -DE/DX = 0.0 ! ! D36 D(3,2,9,12) 46.5926 -DE/DX = 0.0 ! ! D37 D(6,2,9,10) -61.9643 -DE/DX = 0.0 ! ! D38 D(6,2,9,11) 58.0633 -DE/DX = 0.0 ! ! D39 D(6,2,9,12) 177.8001 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) 1.5601 -DE/DX = 0.0 ! ! D41 D(2,3,4,8) -178.1393 -DE/DX = 0.0 ! ! D42 D(7,3,4,1) -178.1357 -DE/DX = 0.0 ! ! D43 D(7,3,4,8) 2.1649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095275 -0.093896 0.019524 2 6 0 1.681714 -0.098236 -0.019335 3 6 0 1.563652 1.427473 -0.002735 4 6 0 0.221490 1.431054 -0.004998 5 1 0 -0.312511 -0.480917 0.970598 6 1 0 2.087421 -0.492365 -0.968377 7 1 0 2.335634 2.155785 0.010490 8 1 0 -0.546588 2.163405 -0.021970 9 6 0 2.373749 -0.727518 1.170500 10 1 0 2.212385 -1.811521 1.195636 11 1 0 3.455638 -0.551424 1.137210 12 1 0 2.009080 -0.318277 2.120748 13 6 0 -0.600149 -0.725628 -1.167030 14 1 0 -0.444988 -1.810655 -1.186286 15 1 0 -1.681019 -0.543162 -1.134896 16 1 0 -0.232997 -0.323617 -2.119405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586921 0.000000 3 C 2.114518 1.530360 0.000000 4 C 1.530360 2.114519 1.342169 0.000000 5 H 1.104816 2.259059 2.847687 2.211918 0.000000 6 H 2.259064 1.104815 2.211917 2.847690 3.085358 7 H 3.174957 2.347150 1.061400 2.234968 3.858327 8 H 2.347151 3.174958 2.234968 1.061400 2.834153 9 C 2.630145 1.513478 2.583935 3.267024 2.704952 10 H 2.969112 2.166359 3.513976 3.989922 2.862909 11 H 3.570797 2.165591 2.965657 3.961638 3.772490 12 H 2.850989 2.176130 2.784821 3.282443 2.595974 13 C 1.513476 2.630156 3.267026 2.583928 2.170731 14 H 2.166362 2.969346 3.990100 3.514016 2.537302 15 H 2.165583 3.570772 3.961450 2.965424 2.511931 16 H 2.176132 2.850826 3.282461 2.784985 3.095026 6 7 8 9 10 6 H 0.000000 7 H 2.834165 0.000000 8 H 3.858343 2.882415 0.000000 9 C 2.170732 3.108137 4.278760 0.000000 10 H 2.537468 4.142376 4.989442 1.096236 0.000000 11 H 2.511773 3.138931 4.973109 1.096632 1.771140 12 H 3.095018 3.268151 4.157094 1.097011 1.768316 13 C 2.704978 4.278775 3.108142 3.782607 3.830365 14 H 2.863297 4.989667 4.142355 3.830523 3.568639 15 H 3.772460 4.972900 3.138638 4.667975 4.711551 16 H 2.595704 4.157132 3.268463 4.216839 4.379868 11 12 13 14 15 11 H 0.000000 12 H 1.764720 0.000000 13 C 4.667899 4.217048 0.000000 14 H 4.711601 4.380195 1.096233 0.000000 15 H 5.616742 4.926116 1.096635 1.771144 0.000000 16 H 4.925796 4.796439 1.097011 1.768314 1.764717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666993 -0.210565 -0.429757 2 6 0 -0.666999 -0.210559 0.429767 3 6 0 -0.573444 1.314780 0.348592 4 6 0 0.573446 1.314776 -0.348589 5 1 0 0.519333 -0.601145 -1.452627 6 1 0 -0.519350 -0.601134 1.452639 7 1 0 -1.238639 2.045119 0.736780 8 1 0 1.238621 2.045111 -0.736820 9 6 0 -1.878089 -0.841075 -0.223169 10 1 0 -1.754447 -1.925567 -0.324762 11 1 0 -2.784116 -0.662001 0.368143 12 1 0 -2.061383 -0.435281 -1.225749 13 6 0 1.878093 -0.841072 0.223166 14 1 0 1.754663 -1.925626 0.324340 15 1 0 2.784186 -0.661583 -0.367923 16 1 0 2.061131 -0.435607 1.225926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3361806 3.2677110 2.3553660 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11243 -0.95180 -0.92988 -0.77320 -0.77206 Alpha occ. eigenvalues -- -0.65630 -0.59251 -0.55752 -0.54950 -0.51119 Alpha occ. eigenvalues -- -0.50459 -0.47667 -0.46119 -0.44006 -0.40112 Alpha occ. eigenvalues -- -0.40098 -0.35992 Alpha virt. eigenvalues -- 0.04569 0.13267 0.14027 0.15801 0.16988 Alpha virt. eigenvalues -- 0.17899 0.21284 0.21389 0.21718 0.21784 Alpha virt. eigenvalues -- 0.22021 0.23068 0.23460 0.23762 0.24188 Alpha virt. eigenvalues -- 0.25262 0.25292 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11243 -0.95180 -0.92988 -0.77320 -0.77206 1 1 C 1S 0.42736 0.26107 0.12765 0.28343 0.31336 2 1PX -0.08312 0.19090 0.09948 0.02680 -0.17363 3 1PY 0.09335 -0.03264 -0.19779 0.11889 -0.05830 4 1PZ 0.07357 0.02447 0.02257 -0.18970 -0.00065 5 2 C 1S 0.42736 -0.26107 0.12765 -0.28358 0.31321 6 1PX 0.08312 0.19089 -0.09948 0.02671 0.17364 7 1PY 0.09334 0.03264 -0.19779 -0.11887 -0.05836 8 1PZ -0.07357 0.02447 -0.02257 -0.18970 0.00056 9 3 C 1S 0.40174 -0.10056 -0.34227 -0.32878 -0.26417 10 1PX 0.11614 0.07620 -0.12563 0.17268 -0.04110 11 1PY -0.13708 0.05240 -0.05035 0.04612 -0.24237 12 1PZ -0.07192 -0.01481 0.06616 -0.15860 0.04162 13 4 C 1S 0.40174 0.10056 -0.34227 0.32891 -0.26400 14 1PX -0.11614 0.07620 0.12563 0.17266 0.04119 15 1PY -0.13708 -0.05240 -0.05035 -0.04600 -0.24240 16 1PZ 0.07192 -0.01481 -0.06616 -0.15859 -0.04170 17 5 H 1S 0.15233 0.09626 0.08465 0.20828 0.16315 18 6 H 1S 0.15233 -0.09625 0.08465 -0.20836 0.16305 19 7 H 1S 0.10504 -0.05635 -0.12736 -0.23407 -0.20082 20 8 H 1S 0.10504 0.05635 -0.12736 0.23417 -0.20070 21 9 C 1S 0.19257 -0.47764 0.40802 0.18669 -0.24834 22 1PX 0.07642 -0.02296 0.01252 -0.08317 0.17625 23 1PY 0.04684 -0.02605 -0.02537 -0.08599 0.04602 24 1PZ 0.02049 -0.03011 0.01321 -0.11396 0.06018 25 10 H 1S 0.07261 -0.20414 0.20087 0.13437 -0.13226 26 11 H 1S 0.06985 -0.21925 0.18273 0.08075 -0.17480 27 12 H 1S 0.08693 -0.20594 0.17250 0.13673 -0.15130 28 13 C 1S 0.19257 0.47765 0.40801 -0.18657 -0.24843 29 1PX -0.07642 -0.02296 -0.01251 -0.08309 -0.17629 30 1PY 0.04684 0.02605 -0.02536 0.08596 0.04606 31 1PZ -0.02049 -0.03011 -0.01321 -0.11393 -0.06023 32 14 H 1S 0.07261 0.20414 0.20087 -0.13429 -0.13234 33 15 H 1S 0.06985 0.21925 0.18272 -0.08066 -0.17484 34 16 H 1S 0.08693 0.20594 0.17250 -0.13667 -0.15135 6 7 8 9 10 O O O O O Eigenvalues -- -0.65630 -0.59251 -0.55752 -0.54950 -0.51119 1 1 C 1S 0.23541 0.10195 -0.14490 0.02356 -0.04167 2 1PX 0.00484 0.12599 -0.23102 0.21117 0.02287 3 1PY -0.15999 -0.21542 -0.02425 0.25056 -0.00424 4 1PZ -0.22755 -0.19047 -0.27407 -0.10478 -0.18308 5 2 C 1S -0.23541 0.10196 0.14489 0.02357 -0.04168 6 1PX 0.00485 -0.12600 -0.23098 -0.21120 -0.02287 7 1PY 0.15999 -0.21542 0.02423 0.25056 -0.00420 8 1PZ -0.22755 0.19046 -0.27410 0.10474 0.18308 9 3 C 1S 0.27589 0.06597 -0.04992 -0.01174 0.01932 10 1PX -0.21768 -0.23181 -0.05190 -0.21134 0.26276 11 1PY 0.14057 0.28337 -0.12669 -0.20911 -0.07106 12 1PZ 0.04018 0.15851 -0.18575 0.12115 -0.12430 13 4 C 1S -0.27589 0.06597 0.04991 -0.01174 0.01932 14 1PX -0.21768 0.23180 -0.05192 0.21133 -0.26275 15 1PY -0.14056 0.28337 0.12670 -0.20910 -0.07103 16 1PZ 0.04019 -0.15853 -0.18574 -0.12117 0.12430 17 5 H 1S 0.28145 0.21269 0.13077 -0.00697 0.09033 18 6 H 1S -0.28146 0.21269 -0.13078 -0.00699 0.09032 19 7 H 1S 0.29569 0.30175 -0.11449 0.01987 -0.18015 20 8 H 1S -0.29569 0.30176 0.11448 0.01988 -0.18012 21 9 C 1S 0.02811 -0.04727 -0.03527 0.00002 -0.00708 22 1PX -0.08334 0.12396 0.32064 -0.20857 -0.18235 23 1PY 0.02852 -0.03035 0.29384 0.32441 -0.21193 24 1PZ -0.17325 0.21222 -0.04293 0.15107 0.35519 25 10 H 1S 0.00188 -0.00385 -0.18882 -0.24764 0.10890 26 11 H 1S 0.00260 -0.01465 -0.18336 0.21078 0.21501 27 12 H 1S 0.13070 -0.16569 0.04975 0.01143 -0.26690 28 13 C 1S -0.02811 -0.04726 0.03527 0.00002 -0.00707 29 1PX -0.08335 -0.12395 0.32061 0.20860 0.18224 30 1PY -0.02852 -0.03036 -0.29387 0.32437 -0.21205 31 1PZ -0.17324 -0.21221 -0.04290 -0.15109 -0.35516 32 14 H 1S -0.00184 -0.00381 0.18892 -0.24756 0.10913 33 15 H 1S -0.00264 -0.01468 0.18326 0.21087 0.21481 34 16 H 1S -0.13070 -0.16569 -0.04974 0.01130 -0.26694 11 12 13 14 15 O O O O O Eigenvalues -- -0.50459 -0.47667 -0.46119 -0.44006 -0.40112 1 1 C 1S 0.02090 0.06349 0.01234 0.00458 0.07518 2 1PX 0.02769 -0.13935 0.20630 -0.18812 -0.41692 3 1PY -0.13674 0.09127 -0.22840 -0.16586 -0.09801 4 1PZ 0.06142 -0.16725 0.19881 -0.28326 0.32329 5 2 C 1S -0.02088 -0.06349 0.01234 0.00458 0.07520 6 1PX 0.02769 -0.13933 -0.20631 0.18812 0.41693 7 1PY 0.13674 -0.09127 -0.22841 -0.16585 -0.09785 8 1PZ 0.06136 -0.16725 -0.19882 0.28326 -0.32332 9 3 C 1S -0.03023 -0.00483 -0.00655 -0.02911 -0.05886 10 1PX 0.03556 -0.09221 0.24066 0.18122 -0.10908 11 1PY -0.10421 0.11195 0.16906 0.16287 0.13468 12 1PZ -0.00988 -0.11922 -0.20636 -0.05159 0.04480 13 4 C 1S 0.03022 0.00482 -0.00655 -0.02911 -0.05890 14 1PX 0.03565 -0.09220 -0.24066 -0.18122 0.10908 15 1PY 0.10423 -0.11194 0.16906 0.16288 0.13485 16 1PZ -0.00992 -0.11923 0.20636 0.05158 -0.04481 17 5 H 1S -0.00255 0.13294 -0.10140 0.29212 -0.14222 18 6 H 1S 0.00253 -0.13293 -0.10140 0.29212 -0.14228 19 7 H 1S -0.08894 0.06868 -0.09531 -0.03712 0.12018 20 8 H 1S 0.08900 -0.06867 -0.09532 -0.03711 0.12026 21 9 C 1S -0.00569 0.00723 0.05401 -0.04699 -0.01967 22 1PX -0.36830 -0.01653 0.18947 -0.24237 -0.23295 23 1PY 0.36980 -0.03494 0.32084 0.17015 0.02421 24 1PZ 0.05457 0.48187 0.17209 -0.20391 0.14235 25 10 H 1S -0.29962 -0.00596 -0.21128 -0.16407 -0.06742 26 11 H 1S 0.28206 0.20444 0.01880 0.06912 0.22116 27 12 H 1S 0.10260 -0.32710 -0.02724 0.20998 -0.08502 28 13 C 1S 0.00570 -0.00724 0.05401 -0.04699 -0.01966 29 1PX -0.36835 -0.01651 -0.18948 0.24237 0.23292 30 1PY -0.36974 0.03495 0.32083 0.17015 0.02430 31 1PZ 0.05468 0.48190 -0.17207 0.20388 -0.14234 32 14 H 1S 0.29954 0.00581 -0.21126 -0.16410 -0.06741 33 15 H 1S -0.28224 -0.20436 0.01884 0.06923 0.22115 34 16 H 1S -0.10237 0.32718 -0.02730 0.20990 -0.08505 16 17 18 19 20 O O V V V Eigenvalues -- -0.40098 -0.35992 0.04569 0.13267 0.14027 1 1 C 1S 0.05186 0.01894 -0.01451 -0.14312 0.15776 2 1PX -0.01016 -0.07970 -0.03056 0.49318 -0.02965 3 1PY 0.40535 0.00251 0.01108 0.26759 0.47664 4 1PZ 0.07582 -0.12325 -0.00072 -0.30661 -0.02195 5 2 C 1S -0.05183 -0.01893 -0.01452 0.14312 0.15776 6 1PX -0.00999 -0.07969 0.03056 0.49319 0.02963 7 1PY -0.40539 -0.00251 0.01107 -0.26758 0.47664 8 1PZ 0.07569 -0.12325 0.00072 -0.30660 0.02195 9 3 C 1S -0.09555 0.00096 0.00110 0.11331 -0.22027 10 1PX -0.00640 0.33847 0.35535 -0.03450 0.06542 11 1PY 0.40870 0.01471 0.00669 -0.18308 0.40601 12 1PZ -0.00323 0.56207 0.59644 0.02279 -0.05743 13 4 C 1S 0.09553 -0.00095 0.00109 -0.11331 -0.22027 14 1PX -0.00635 0.33849 -0.35536 -0.03450 -0.06542 15 1PY -0.40864 -0.01470 0.00667 0.18309 0.40601 16 1PZ -0.00324 0.56206 -0.59643 0.02279 0.05743 17 5 H 1S -0.15201 0.13705 -0.07991 -0.02135 0.04267 18 6 H 1S 0.15195 -0.13705 -0.07991 0.02135 0.04267 19 7 H 1S 0.19241 0.00382 -0.00241 0.00275 -0.04898 20 8 H 1S -0.19236 -0.00382 -0.00241 -0.00275 -0.04898 21 9 C 1S 0.02763 0.04940 0.04939 0.00921 0.02883 22 1PX 0.06471 0.10427 0.07046 0.05003 0.06202 23 1PY 0.21584 0.08155 0.03982 -0.00732 0.06606 24 1PZ -0.04588 0.07931 0.03230 -0.01002 0.03461 25 10 H 1S -0.15760 -0.03783 -0.01399 -0.06706 0.10168 26 11 H 1S -0.01822 0.00495 0.00503 0.12092 -0.01460 27 12 H 1S 0.10969 -0.02968 0.00518 -0.01695 -0.02482 28 13 C 1S -0.02764 -0.04940 0.04939 -0.00920 0.02883 29 1PX 0.06481 0.10428 -0.07046 0.05003 -0.06202 30 1PY -0.21584 -0.08154 0.03981 0.00731 0.06607 31 1PZ -0.04593 0.07932 -0.03230 -0.01003 -0.03462 32 14 H 1S 0.15760 0.03782 -0.01399 0.06702 0.10168 33 15 H 1S 0.01824 -0.00495 0.00503 -0.12093 -0.01463 34 16 H 1S -0.10969 0.02969 0.00518 0.01701 -0.02478 21 22 23 24 25 V V V V V Eigenvalues -- 0.15801 0.16988 0.17899 0.21284 0.21389 1 1 C 1S 0.11122 -0.29882 0.28162 0.20046 0.10022 2 1PX 0.33201 0.04064 0.35528 -0.02143 -0.02563 3 1PY -0.26959 -0.24965 -0.06475 -0.05145 -0.02152 4 1PZ 0.20174 -0.25136 0.21026 -0.10302 -0.10280 5 2 C 1S -0.11122 0.29882 0.28162 -0.20042 0.10030 6 1PX 0.33202 0.04065 -0.35527 -0.02143 0.02564 7 1PY 0.26960 0.24965 -0.06474 0.05146 -0.02153 8 1PZ 0.20174 -0.25137 -0.21026 -0.10300 0.10282 9 3 C 1S 0.01446 -0.04519 -0.03119 -0.05223 -0.01816 10 1PX 0.09960 0.30691 0.07304 -0.13859 0.00452 11 1PY 0.11878 0.30093 0.08670 -0.03460 0.01488 12 1PZ -0.11517 -0.15956 0.05854 0.09384 -0.02157 13 4 C 1S -0.01446 0.04519 -0.03120 0.05222 -0.01818 14 1PX 0.09960 0.30691 -0.07304 -0.13858 -0.00446 15 1PY -0.11877 -0.30094 0.08669 0.03462 0.01487 16 1PZ -0.11517 -0.15957 -0.05855 0.09385 0.02154 17 5 H 1S 0.07053 -0.11234 0.00456 -0.26898 -0.18045 18 6 H 1S -0.07053 0.11234 0.00456 0.26892 -0.18054 19 7 H 1S 0.01574 0.11479 -0.01115 -0.05661 0.01718 20 8 H 1S -0.01574 -0.11479 -0.01115 0.05662 0.01715 21 9 C 1S 0.15349 -0.06665 -0.12970 0.02501 0.00720 22 1PX 0.33994 -0.11378 -0.36611 0.06606 -0.16931 23 1PY 0.19446 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-0.11787 27 12 H 1S -0.16206 0.05218 0.08355 -0.19903 0.10228 28 13 C 1S -0.00830 0.01356 -0.04982 0.03438 0.03333 29 1PX 0.19243 -0.27498 -0.06160 -0.04067 0.03727 30 1PY 0.40850 -0.27498 -0.00392 -0.13185 -0.05348 31 1PZ -0.02929 0.20584 0.13403 -0.19135 -0.15052 32 14 H 1S 0.44029 -0.34007 0.01280 -0.13309 -0.06299 33 15 H 1S -0.24395 0.37958 0.15815 -0.07694 -0.11778 34 16 H 1S -0.16182 -0.05229 -0.08368 0.19907 0.10224 31 32 33 34 V V V V Eigenvalues -- 0.23762 0.24188 0.25262 0.25292 1 1 C 1S -0.08606 0.16145 -0.03168 -0.02055 2 1PX 0.03343 -0.08157 0.09335 -0.09469 3 1PY 0.07269 0.11025 -0.06067 0.02827 4 1PZ 0.10145 0.06480 0.03512 -0.08086 5 2 C 1S -0.08606 -0.16145 0.03168 -0.02056 6 1PX -0.03343 -0.08157 0.09337 0.09467 7 1PY 0.07270 -0.11025 0.06067 0.02826 8 1PZ -0.10147 0.06480 0.03514 0.08085 9 3 C 1S -0.28667 0.07958 -0.04204 0.00908 10 1PX 0.23930 0.35047 -0.07311 -0.02335 11 1PY -0.19990 -0.32540 0.05455 0.00690 12 1PZ -0.12050 -0.21205 0.02656 -0.01462 13 4 C 1S 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0.03034 0.00269 0.00401 -0.01045 32 14 H 1S -0.00373 0.01530 0.04129 0.01522 -0.06260 33 15 H 1S 0.00485 -0.00308 -0.01030 0.00047 0.01254 34 16 H 1S -0.00165 -0.00039 -0.00800 -0.00245 0.01699 16 17 18 19 20 16 1PZ 1.01105 17 5 H 1S -0.01662 0.86961 18 6 H 1S -0.07363 0.03546 0.86961 19 7 H 1S -0.01986 -0.00667 0.01454 0.84912 20 8 H 1S -0.28118 0.01454 -0.00667 0.01638 0.84912 21 9 C 1S 0.05089 -0.00798 -0.00697 0.00290 -0.00541 22 1PX 0.06392 -0.00388 -0.01242 0.00793 -0.00764 23 1PY 0.04483 -0.00564 -0.00095 0.00665 -0.00504 24 1PZ 0.03034 -0.01255 -0.01559 0.00297 -0.00408 25 10 H 1S -0.01530 0.00646 -0.00514 -0.00195 0.00600 26 11 H 1S 0.00307 0.00327 -0.00625 0.00621 0.00355 27 12 H 1S 0.00040 0.01476 0.06492 0.00478 -0.00305 28 13 C 1S 0.00278 -0.00697 -0.00798 -0.00541 0.00290 29 1PX -0.00537 0.01242 0.00388 0.00764 -0.00794 30 1PY 0.01992 -0.00095 -0.00564 -0.00504 0.00665 31 1PZ -0.00529 0.01559 0.01255 0.00408 -0.00297 32 14 H 1S -0.01447 -0.00516 0.00645 0.00600 -0.00195 33 15 H 1S 0.00195 -0.00624 0.00327 0.00354 0.00622 34 16 H 1S 0.00707 0.06493 0.01477 -0.00304 0.00478 21 22 23 24 25 21 9 C 1S 1.08270 22 1PX -0.02323 1.09253 23 1PY -0.01300 -0.04211 1.14988 24 1PZ -0.01300 -0.04137 -0.02483 1.15802 25 10 H 1S 0.50112 0.12124 -0.83554 -0.06448 0.84775 26 11 H 1S 0.49993 -0.68299 0.15119 0.47801 0.02627 27 12 H 1S 0.49835 -0.11666 0.33108 -0.77291 0.02612 28 13 C 1S 0.00951 0.01390 0.00913 0.00466 0.00221 29 1PX -0.01390 -0.01977 -0.01210 -0.00639 -0.00477 30 1PY 0.00913 0.01210 0.00421 0.00339 0.00183 31 1PZ -0.00466 -0.00638 -0.00338 -0.00067 -0.00104 32 14 H 1S 0.00220 0.00476 0.00182 0.00104 0.00198 33 15 H 1S -0.00383 -0.00849 -0.00320 -0.00191 -0.00246 34 16 H 1S 0.00071 0.00311 0.00080 0.00137 0.00088 26 27 28 29 30 26 11 H 1S 0.84733 27 12 H 1S 0.02804 0.84435 28 13 C 1S -0.00383 0.00071 1.08270 29 1PX 0.00849 -0.00310 0.02322 1.09253 30 1PY -0.00320 0.00080 -0.01300 0.04211 1.14988 31 1PZ 0.00191 -0.00137 0.01300 -0.04137 0.02483 32 14 H 1S -0.00246 0.00088 0.50112 -0.12108 -0.83559 33 15 H 1S 0.00758 -0.00120 0.49992 0.68304 0.15151 34 16 H 1S -0.00120 0.00000 0.49835 0.11646 0.33083 31 32 33 34 31 1PZ 1.15802 32 14 H 1S 0.06416 0.84775 33 15 H 1S -0.47783 0.02627 0.84733 34 16 H 1S 0.77305 0.02612 0.02805 0.84436 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09610 2 1PX 0.00000 0.95381 3 1PY 0.00000 0.00000 0.96489 4 1PZ 0.00000 0.00000 0.00000 1.05428 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09610 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95380 7 1PY 0.00000 0.96490 8 1PZ 0.00000 0.00000 1.05428 9 3 C 1S 0.00000 0.00000 0.00000 1.12886 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02227 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02743 12 1PZ 0.00000 1.01105 13 4 C 1S 0.00000 0.00000 1.12886 14 1PX 0.00000 0.00000 0.00000 1.02227 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02743 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01105 17 5 H 1S 0.00000 0.86961 18 6 H 1S 0.00000 0.00000 0.86961 19 7 H 1S 0.00000 0.00000 0.00000 0.84912 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84912 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08270 22 1PX 0.00000 1.09253 23 1PY 0.00000 0.00000 1.14988 24 1PZ 0.00000 0.00000 0.00000 1.15802 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84775 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84733 27 12 H 1S 0.00000 0.84435 28 13 C 1S 0.00000 0.00000 1.08270 29 1PX 0.00000 0.00000 0.00000 1.09253 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14988 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.15802 32 14 H 1S 0.00000 0.84775 33 15 H 1S 0.00000 0.00000 0.84733 34 16 H 1S 0.00000 0.00000 0.00000 0.84436 Gross orbital populations: 1 1 1 C 1S 1.09610 2 1PX 0.95381 3 1PY 0.96489 4 1PZ 1.05428 5 2 C 1S 1.09610 6 1PX 0.95380 7 1PY 0.96490 8 1PZ 1.05428 9 3 C 1S 1.12886 10 1PX 1.02227 11 1PY 1.02743 12 1PZ 1.01105 13 4 C 1S 1.12886 14 1PX 1.02227 15 1PY 1.02743 16 1PZ 1.01105 17 5 H 1S 0.86961 18 6 H 1S 0.86961 19 7 H 1S 0.84912 20 8 H 1S 0.84912 21 9 C 1S 1.08270 22 1PX 1.09253 23 1PY 1.14988 24 1PZ 1.15802 25 10 H 1S 0.84775 26 11 H 1S 0.84733 27 12 H 1S 0.84435 28 13 C 1S 1.08270 29 1PX 1.09253 30 1PY 1.14988 31 1PZ 1.15802 32 14 H 1S 0.84775 33 15 H 1S 0.84733 34 16 H 1S 0.84436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069088 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.189616 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869613 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869613 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.849116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849116 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.483132 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847748 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844354 13 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.483131 0.000000 0.000000 0.000000 14 H 0.000000 0.847751 0.000000 0.000000 15 H 0.000000 0.000000 0.847330 0.000000 16 H 0.000000 0.000000 0.000000 0.844355 Mulliken charges: 1 1 C -0.069088 2 C -0.069086 3 C -0.189617 4 C -0.189616 5 H 0.130387 6 H 0.130387 7 H 0.150884 8 H 0.150884 9 C -0.483132 10 H 0.152252 11 H 0.152667 12 H 0.155646 13 C -0.483131 14 H 0.152249 15 H 0.152670 16 H 0.155645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061299 2 C 0.061300 3 C -0.038733 4 C -0.038732 9 C -0.022567 13 C -0.022567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5555 Z= -0.0001 Tot= 0.5555 N-N= 1.443170429844D+02 E-N=-2.465790388442D+02 KE=-2.108975933923D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.112426 -1.116273 2 O -0.951802 -0.982839 3 O -0.929877 -0.948930 4 O -0.773197 -0.793385 5 O -0.772061 -0.789592 6 O -0.656301 -0.681447 7 O -0.592509 -0.585739 8 O -0.557521 -0.544874 9 O -0.549500 -0.531902 10 O -0.511194 -0.510496 11 O -0.504589 -0.512963 12 O -0.476667 -0.485052 13 O -0.461195 -0.435366 14 O -0.440059 -0.453903 15 O -0.401117 -0.404710 16 O -0.400982 -0.398581 17 O -0.359920 -0.368828 18 V 0.045695 -0.251915 19 V 0.132675 -0.199562 20 V 0.140274 -0.195614 21 V 0.158009 -0.172620 22 V 0.169882 -0.188650 23 V 0.178990 -0.173291 24 V 0.212844 -0.231764 25 V 0.213891 -0.231184 26 V 0.217178 -0.220324 27 V 0.217844 -0.219358 28 V 0.220212 -0.234902 29 V 0.230675 -0.216312 30 V 0.234600 -0.224398 31 V 0.237619 -0.219270 32 V 0.241877 -0.165460 33 V 0.252616 -0.231592 34 V 0.252922 -0.235022 Total kinetic energy from orbitals=-2.108975933924D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,0.0952753893,-0.093895575,0. 0195238271|C,1.6817141838,-0.0982360226,-0.0193352969|C,1.5636520215,1 .4274728439,-0.0027349232|C,0.2214895581,1.4310540459,-0.0049984415|H, -0.3125113995,-0.4809169578,0.9705984007|H,2.0874214328,-0.4923649836, -0.9683771863|H,2.3356343444,2.1557853383,0.0104895468|H,-0.5465882354 ,2.1634054876,-0.021969927|C,2.373748953,-0.7275176167,1.1705001338|H, 2.2123848591,-1.8115206501,1.1956361949|H,3.4556383404,-0.5514240177,1 .1372097834|H,2.009079572,-0.3182771969,2.1207478806|C,-0.60014881,-0. 7256281562,-1.1670299161|H,-0.4449881668,-1.810654549,-1.1862855627|H, -1.6810194097,-0.5431621125,-1.1348964073|H,-0.232996603,-0.3236167077 ,-2.1194050764||Version=EM64W-G09RevD.01|State=1-A|HF=0.0317255|RMSD=4 .787e-009|RMSF=5.873e-006|Dipole=-0.0005952,-0.2185518,0.0005856|PG=C0 1 [X(C6H10)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:06:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0952753893,-0.093895575,0.0195238271 C,0,1.6817141838,-0.0982360226,-0.0193352969 C,0,1.5636520215,1.4274728439,-0.0027349232 C,0,0.2214895581,1.4310540459,-0.0049984415 H,0,-0.3125113995,-0.4809169578,0.9705984007 H,0,2.0874214328,-0.4923649836,-0.9683771863 H,0,2.3356343444,2.1557853383,0.0104895468 H,0,-0.5465882354,2.1634054876,-0.021969927 C,0,2.373748953,-0.7275176167,1.1705001338 H,0,2.2123848591,-1.8115206501,1.1956361949 H,0,3.4556383404,-0.5514240177,1.1372097834 H,0,2.009079572,-0.3182771969,2.1207478806 C,0,-0.60014881,-0.7256281562,-1.1670299161 H,0,-0.4449881668,-1.810654549,-1.1862855627 H,0,-1.6810194097,-0.5431621125,-1.1348964073 H,0,-0.232996603,-0.3236167077,-2.1194050764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5304 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1048 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5304 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1048 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5135 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3422 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0614 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0614 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0962 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.097 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.4048 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.8991 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 116.0407 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.16 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 116.1844 calculate D2E/DX2 analytically ! ! A6 A(5,1,13) 111.0437 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 85.4048 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 112.8995 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 116.0398 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 113.16 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 116.1849 calculate D2E/DX2 analytically ! ! A12 A(6,2,9) 111.0437 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 94.5764 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 128.9115 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 136.5114 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.5763 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 128.9117 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 136.5113 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 111.2148 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 111.1291 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 111.9549 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.7401 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.4633 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.1182 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 111.2153 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 111.1284 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 111.9552 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 107.7405 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 107.4632 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 107.1178 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 1.3195 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -111.9076 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) 118.2839 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -111.9075 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 134.8655 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 5.0569 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 118.2835 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) 5.0565 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,9) -124.7521 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -1.5045 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) 178.2296 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) 111.4624 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) -68.8035 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,3) -118.3296 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,8) 61.4045 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) 68.7555 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -171.2165 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) -51.4806 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) 166.8553 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) -73.1167 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,16) 46.6192 calculate D2E/DX2 analytically ! ! D22 D(5,1,13,14) -61.9377 calculate D2E/DX2 analytically ! ! D23 D(5,1,13,15) 58.0903 calculate D2E/DX2 analytically ! ! D24 D(5,1,13,16) 177.8262 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -1.5045 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 178.2264 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 111.4629 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -68.8062 calculate D2E/DX2 analytically ! ! D29 D(9,2,3,4) -118.3287 calculate D2E/DX2 analytically ! ! D30 D(9,2,3,7) 61.4022 calculate D2E/DX2 analytically ! ! D31 D(1,2,9,10) 68.7287 calculate D2E/DX2 analytically ! ! D32 D(1,2,9,11) -171.2436 calculate D2E/DX2 analytically ! ! D33 D(1,2,9,12) -51.5069 calculate D2E/DX2 analytically ! ! D34 D(3,2,9,10) 166.8282 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,11) -73.1441 calculate D2E/DX2 analytically ! ! D36 D(3,2,9,12) 46.5926 calculate D2E/DX2 analytically ! ! D37 D(6,2,9,10) -61.9643 calculate D2E/DX2 analytically ! ! D38 D(6,2,9,11) 58.0633 calculate D2E/DX2 analytically ! ! D39 D(6,2,9,12) 177.8001 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,1) 1.5601 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,8) -178.1393 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,1) -178.1357 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,8) 2.1649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095275 -0.093896 0.019524 2 6 0 1.681714 -0.098236 -0.019335 3 6 0 1.563652 1.427473 -0.002735 4 6 0 0.221490 1.431054 -0.004998 5 1 0 -0.312511 -0.480917 0.970598 6 1 0 2.087421 -0.492365 -0.968377 7 1 0 2.335634 2.155785 0.010490 8 1 0 -0.546588 2.163405 -0.021970 9 6 0 2.373749 -0.727518 1.170500 10 1 0 2.212385 -1.811521 1.195636 11 1 0 3.455638 -0.551424 1.137210 12 1 0 2.009080 -0.318277 2.120748 13 6 0 -0.600149 -0.725628 -1.167030 14 1 0 -0.444988 -1.810655 -1.186286 15 1 0 -1.681019 -0.543162 -1.134896 16 1 0 -0.232997 -0.323617 -2.119405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586921 0.000000 3 C 2.114518 1.530360 0.000000 4 C 1.530360 2.114519 1.342169 0.000000 5 H 1.104816 2.259059 2.847687 2.211918 0.000000 6 H 2.259064 1.104815 2.211917 2.847690 3.085358 7 H 3.174957 2.347150 1.061400 2.234968 3.858327 8 H 2.347151 3.174958 2.234968 1.061400 2.834153 9 C 2.630145 1.513478 2.583935 3.267024 2.704952 10 H 2.969112 2.166359 3.513976 3.989922 2.862909 11 H 3.570797 2.165591 2.965657 3.961638 3.772490 12 H 2.850989 2.176130 2.784821 3.282443 2.595974 13 C 1.513476 2.630156 3.267026 2.583928 2.170731 14 H 2.166362 2.969346 3.990100 3.514016 2.537302 15 H 2.165583 3.570772 3.961450 2.965424 2.511931 16 H 2.176132 2.850826 3.282461 2.784985 3.095026 6 7 8 9 10 6 H 0.000000 7 H 2.834165 0.000000 8 H 3.858343 2.882415 0.000000 9 C 2.170732 3.108137 4.278760 0.000000 10 H 2.537468 4.142376 4.989442 1.096236 0.000000 11 H 2.511773 3.138931 4.973109 1.096632 1.771140 12 H 3.095018 3.268151 4.157094 1.097011 1.768316 13 C 2.704978 4.278775 3.108142 3.782607 3.830365 14 H 2.863297 4.989667 4.142355 3.830523 3.568639 15 H 3.772460 4.972900 3.138638 4.667975 4.711551 16 H 2.595704 4.157132 3.268463 4.216839 4.379868 11 12 13 14 15 11 H 0.000000 12 H 1.764720 0.000000 13 C 4.667899 4.217048 0.000000 14 H 4.711601 4.380195 1.096233 0.000000 15 H 5.616742 4.926116 1.096635 1.771144 0.000000 16 H 4.925796 4.796439 1.097011 1.768314 1.764717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666993 -0.210565 -0.429757 2 6 0 -0.666999 -0.210559 0.429767 3 6 0 -0.573444 1.314780 0.348592 4 6 0 0.573446 1.314776 -0.348589 5 1 0 0.519333 -0.601145 -1.452627 6 1 0 -0.519350 -0.601134 1.452639 7 1 0 -1.238639 2.045119 0.736780 8 1 0 1.238621 2.045111 -0.736820 9 6 0 -1.878089 -0.841075 -0.223169 10 1 0 -1.754447 -1.925567 -0.324762 11 1 0 -2.784116 -0.662001 0.368143 12 1 0 -2.061383 -0.435281 -1.225749 13 6 0 1.878093 -0.841072 0.223166 14 1 0 1.754663 -1.925626 0.324340 15 1 0 2.784186 -0.661583 -0.367923 16 1 0 2.061131 -0.435607 1.225926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3361806 3.2677110 2.3553660 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.260433876231 -0.397909666785 -0.812123861706 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 -1.260445291002 -0.397898696831 0.812142518873 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 -1.083651278045 2.484574664149 0.658742732200 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 1.083656715331 2.484566058209 -0.658738451722 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 0.981397102833 -1.135999309122 -2.745067173631 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 -0.981429652212 -1.135979501317 2.745090461690 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 -2.340689313786 3.864715162574 1.392312467887 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 2.340655392317 3.864699313702 -1.392387985850 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 -3.549074488470 -1.589400852297 -0.421728053881 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 -3.315424241953 -3.638794843496 -0.613711097529 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 -5.261217115449 -1.251000101611 0.695689397024 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 H12 Shell 12 S 6 bf 27 - 27 -3.895449629749 -0.822562122839 -2.316330194831 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 C13 Shell 13 SP 6 bf 28 - 31 3.549080942018 -1.589395629497 0.421721763172 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 H14 Shell 14 S 6 bf 32 - 32 3.315831777973 -3.638904958820 0.612914154002 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 H15 Shell 15 S 6 bf 33 - 33 5.261349931266 -1.250210734805 -0.695273542555 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 H16 Shell 16 S 6 bf 34 - 34 3.894972892386 -0.823178165960 2.316663632174 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3170429844 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMAL\xlt15product_pm6.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=895124. 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) = 0.317255489376E-01 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.40D-01 Max=2.72D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.34D-02 Max=1.58D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.16D-03 Max=5.04D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.20D-04 Max=4.96D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=9.58D-05 Max=4.52D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.53D-05 Max=6.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.99D-06 Max=8.57D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 19 RMS=2.10D-07 Max=8.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=2.59D-08 Max=9.90D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11243 -0.95180 -0.92988 -0.77320 -0.77206 Alpha occ. eigenvalues -- -0.65630 -0.59251 -0.55752 -0.54950 -0.51119 Alpha occ. eigenvalues -- -0.50459 -0.47667 -0.46119 -0.44006 -0.40112 Alpha occ. eigenvalues -- -0.40098 -0.35992 Alpha virt. eigenvalues -- 0.04569 0.13267 0.14027 0.15801 0.16988 Alpha virt. eigenvalues -- 0.17899 0.21284 0.21389 0.21718 0.21784 Alpha virt. eigenvalues -- 0.22021 0.23068 0.23460 0.23762 0.24188 Alpha virt. eigenvalues -- 0.25262 0.25292 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11243 -0.95180 -0.92988 -0.77320 -0.77206 1 1 C 1S 0.42736 0.26107 0.12765 0.28343 0.31336 2 1PX -0.08312 0.19090 0.09948 0.02680 -0.17363 3 1PY 0.09335 -0.03264 -0.19779 0.11889 -0.05830 4 1PZ 0.07357 0.02447 0.02257 -0.18970 -0.00065 5 2 C 1S 0.42736 -0.26107 0.12765 -0.28358 0.31321 6 1PX 0.08312 0.19089 -0.09948 0.02671 0.17364 7 1PY 0.09334 0.03264 -0.19779 -0.11887 -0.05836 8 1PZ -0.07357 0.02447 -0.02257 -0.18970 0.00056 9 3 C 1S 0.40174 -0.10056 -0.34227 -0.32878 -0.26417 10 1PX 0.11614 0.07620 -0.12563 0.17268 -0.04110 11 1PY -0.13708 0.05240 -0.05035 0.04612 -0.24237 12 1PZ -0.07192 -0.01481 0.06616 -0.15860 0.04162 13 4 C 1S 0.40174 0.10056 -0.34227 0.32891 -0.26400 14 1PX -0.11614 0.07620 0.12563 0.17266 0.04119 15 1PY -0.13708 -0.05240 -0.05035 -0.04600 -0.24240 16 1PZ 0.07192 -0.01481 -0.06616 -0.15859 -0.04170 17 5 H 1S 0.15233 0.09626 0.08465 0.20828 0.16315 18 6 H 1S 0.15233 -0.09625 0.08465 -0.20836 0.16305 19 7 H 1S 0.10504 -0.05635 -0.12736 -0.23407 -0.20082 20 8 H 1S 0.10504 0.05635 -0.12736 0.23417 -0.20070 21 9 C 1S 0.19257 -0.47764 0.40802 0.18669 -0.24834 22 1PX 0.07642 -0.02296 0.01252 -0.08317 0.17625 23 1PY 0.04684 -0.02605 -0.02537 -0.08599 0.04602 24 1PZ 0.02049 -0.03011 0.01321 -0.11396 0.06018 25 10 H 1S 0.07261 -0.20414 0.20087 0.13437 -0.13226 26 11 H 1S 0.06985 -0.21925 0.18273 0.08075 -0.17480 27 12 H 1S 0.08693 -0.20594 0.17250 0.13673 -0.15130 28 13 C 1S 0.19257 0.47765 0.40801 -0.18657 -0.24843 29 1PX -0.07642 -0.02296 -0.01251 -0.08309 -0.17629 30 1PY 0.04684 0.02605 -0.02536 0.08596 0.04606 31 1PZ -0.02049 -0.03011 -0.01321 -0.11393 -0.06023 32 14 H 1S 0.07261 0.20414 0.20087 -0.13429 -0.13234 33 15 H 1S 0.06985 0.21925 0.18272 -0.08066 -0.17484 34 16 H 1S 0.08693 0.20594 0.17250 -0.13667 -0.15135 6 7 8 9 10 O O O O O Eigenvalues -- -0.65630 -0.59251 -0.55752 -0.54950 -0.51119 1 1 C 1S 0.23541 0.10195 -0.14490 0.02356 -0.04167 2 1PX 0.00484 0.12599 -0.23102 0.21117 0.02287 3 1PY -0.15999 -0.21542 -0.02425 0.25056 -0.00424 4 1PZ -0.22755 -0.19047 -0.27407 -0.10478 -0.18308 5 2 C 1S -0.23541 0.10196 0.14489 0.02357 -0.04168 6 1PX 0.00485 -0.12600 -0.23098 -0.21120 -0.02287 7 1PY 0.15999 -0.21542 0.02423 0.25056 -0.00420 8 1PZ -0.22755 0.19046 -0.27410 0.10474 0.18308 9 3 C 1S 0.27589 0.06597 -0.04992 -0.01174 0.01932 10 1PX -0.21768 -0.23181 -0.05190 -0.21134 0.26276 11 1PY 0.14057 0.28337 -0.12669 -0.20911 -0.07106 12 1PZ 0.04018 0.15851 -0.18575 0.12115 -0.12430 13 4 C 1S -0.27589 0.06597 0.04991 -0.01174 0.01932 14 1PX -0.21768 0.23180 -0.05192 0.21133 -0.26275 15 1PY -0.14056 0.28337 0.12670 -0.20910 -0.07103 16 1PZ 0.04019 -0.15853 -0.18574 -0.12117 0.12430 17 5 H 1S 0.28145 0.21269 0.13077 -0.00697 0.09033 18 6 H 1S -0.28146 0.21269 -0.13078 -0.00699 0.09032 19 7 H 1S 0.29569 0.30175 -0.11449 0.01987 -0.18015 20 8 H 1S -0.29569 0.30176 0.11448 0.01988 -0.18012 21 9 C 1S 0.02811 -0.04727 -0.03527 0.00002 -0.00708 22 1PX -0.08334 0.12396 0.32064 -0.20857 -0.18235 23 1PY 0.02852 -0.03035 0.29384 0.32441 -0.21193 24 1PZ -0.17325 0.21222 -0.04293 0.15107 0.35519 25 10 H 1S 0.00188 -0.00385 -0.18882 -0.24764 0.10890 26 11 H 1S 0.00260 -0.01465 -0.18336 0.21078 0.21501 27 12 H 1S 0.13070 -0.16569 0.04975 0.01143 -0.26690 28 13 C 1S -0.02811 -0.04726 0.03527 0.00002 -0.00707 29 1PX -0.08335 -0.12395 0.32061 0.20860 0.18224 30 1PY -0.02852 -0.03036 -0.29387 0.32437 -0.21205 31 1PZ -0.17324 -0.21221 -0.04290 -0.15109 -0.35516 32 14 H 1S -0.00184 -0.00381 0.18892 -0.24756 0.10913 33 15 H 1S -0.00264 -0.01468 0.18326 0.21087 0.21481 34 16 H 1S -0.13070 -0.16569 -0.04974 0.01130 -0.26694 11 12 13 14 15 O O O O O Eigenvalues -- -0.50459 -0.47667 -0.46119 -0.44006 -0.40112 1 1 C 1S 0.02090 0.06349 0.01234 0.00458 0.07518 2 1PX 0.02769 -0.13935 0.20630 -0.18812 -0.41692 3 1PY -0.13674 0.09127 -0.22840 -0.16586 -0.09801 4 1PZ 0.06142 -0.16725 0.19881 -0.28326 0.32329 5 2 C 1S -0.02088 -0.06349 0.01234 0.00458 0.07520 6 1PX 0.02769 -0.13933 -0.20631 0.18812 0.41693 7 1PY 0.13674 -0.09127 -0.22841 -0.16585 -0.09785 8 1PZ 0.06136 -0.16725 -0.19882 0.28326 -0.32332 9 3 C 1S -0.03023 -0.00483 -0.00655 -0.02911 -0.05886 10 1PX 0.03556 -0.09221 0.24066 0.18122 -0.10908 11 1PY -0.10421 0.11195 0.16906 0.16287 0.13468 12 1PZ -0.00988 -0.11922 -0.20636 -0.05159 0.04480 13 4 C 1S 0.03022 0.00482 -0.00655 -0.02911 -0.05890 14 1PX 0.03565 -0.09220 -0.24066 -0.18122 0.10908 15 1PY 0.10423 -0.11194 0.16906 0.16288 0.13485 16 1PZ -0.00992 -0.11923 0.20636 0.05158 -0.04481 17 5 H 1S -0.00255 0.13294 -0.10140 0.29212 -0.14222 18 6 H 1S 0.00253 -0.13293 -0.10140 0.29212 -0.14228 19 7 H 1S -0.08894 0.06868 -0.09531 -0.03712 0.12018 20 8 H 1S 0.08900 -0.06867 -0.09532 -0.03711 0.12026 21 9 C 1S -0.00569 0.00723 0.05401 -0.04699 -0.01967 22 1PX -0.36830 -0.01653 0.18947 -0.24237 -0.23295 23 1PY 0.36980 -0.03494 0.32084 0.17015 0.02421 24 1PZ 0.05457 0.48187 0.17209 -0.20391 0.14235 25 10 H 1S -0.29962 -0.00596 -0.21128 -0.16407 -0.06742 26 11 H 1S 0.28206 0.20444 0.01880 0.06912 0.22116 27 12 H 1S 0.10260 -0.32710 -0.02724 0.20998 -0.08502 28 13 C 1S 0.00570 -0.00724 0.05401 -0.04699 -0.01966 29 1PX -0.36835 -0.01651 -0.18948 0.24237 0.23292 30 1PY -0.36974 0.03495 0.32083 0.17015 0.02430 31 1PZ 0.05468 0.48190 -0.17207 0.20388 -0.14234 32 14 H 1S 0.29954 0.00581 -0.21126 -0.16410 -0.06741 33 15 H 1S -0.28224 -0.20436 0.01884 0.06923 0.22115 34 16 H 1S -0.10237 0.32718 -0.02730 0.20990 -0.08505 16 17 18 19 20 O O V V V Eigenvalues -- -0.40098 -0.35992 0.04569 0.13267 0.14027 1 1 C 1S 0.05186 0.01894 -0.01451 -0.14312 0.15776 2 1PX -0.01016 -0.07970 -0.03056 0.49318 -0.02965 3 1PY 0.40535 0.00251 0.01108 0.26759 0.47664 4 1PZ 0.07582 -0.12325 -0.00072 -0.30661 -0.02195 5 2 C 1S -0.05183 -0.01893 -0.01452 0.14312 0.15776 6 1PX -0.00999 -0.07969 0.03056 0.49319 0.02963 7 1PY -0.40539 -0.00251 0.01107 -0.26758 0.47664 8 1PZ 0.07569 -0.12325 0.00072 -0.30660 0.02195 9 3 C 1S -0.09555 0.00096 0.00110 0.11331 -0.22027 10 1PX -0.00640 0.33847 0.35535 -0.03450 0.06542 11 1PY 0.40870 0.01471 0.00669 -0.18308 0.40601 12 1PZ -0.00323 0.56207 0.59644 0.02279 -0.05743 13 4 C 1S 0.09553 -0.00095 0.00109 -0.11331 -0.22027 14 1PX -0.00635 0.33849 -0.35536 -0.03450 -0.06542 15 1PY -0.40864 -0.01470 0.00667 0.18309 0.40601 16 1PZ -0.00324 0.56206 -0.59643 0.02279 0.05743 17 5 H 1S -0.15201 0.13705 -0.07991 -0.02135 0.04267 18 6 H 1S 0.15195 -0.13705 -0.07991 0.02135 0.04267 19 7 H 1S 0.19241 0.00382 -0.00241 0.00275 -0.04898 20 8 H 1S -0.19236 -0.00382 -0.00241 -0.00275 -0.04898 21 9 C 1S 0.02763 0.04940 0.04939 0.00921 0.02883 22 1PX 0.06471 0.10427 0.07046 0.05003 0.06202 23 1PY 0.21584 0.08155 0.03982 -0.00732 0.06606 24 1PZ -0.04588 0.07931 0.03230 -0.01002 0.03461 25 10 H 1S -0.15760 -0.03783 -0.01399 -0.06706 0.10168 26 11 H 1S -0.01822 0.00495 0.00503 0.12092 -0.01460 27 12 H 1S 0.10969 -0.02968 0.00518 -0.01695 -0.02482 28 13 C 1S -0.02764 -0.04940 0.04939 -0.00920 0.02883 29 1PX 0.06481 0.10428 -0.07046 0.05003 -0.06202 30 1PY -0.21584 -0.08154 0.03981 0.00731 0.06607 31 1PZ -0.04593 0.07932 -0.03230 -0.01003 -0.03462 32 14 H 1S 0.15760 0.03782 -0.01399 0.06702 0.10168 33 15 H 1S 0.01824 -0.00495 0.00503 -0.12093 -0.01463 34 16 H 1S -0.10969 0.02969 0.00518 0.01701 -0.02478 21 22 23 24 25 V V V V V Eigenvalues -- 0.15801 0.16988 0.17899 0.21284 0.21389 1 1 C 1S 0.11122 -0.29882 0.28162 0.20046 0.10022 2 1PX 0.33201 0.04064 0.35528 -0.02143 -0.02563 3 1PY -0.26959 -0.24965 -0.06475 -0.05145 -0.02152 4 1PZ 0.20174 -0.25136 0.21026 -0.10302 -0.10280 5 2 C 1S -0.11122 0.29882 0.28162 -0.20042 0.10030 6 1PX 0.33202 0.04065 -0.35527 -0.02143 0.02564 7 1PY 0.26960 0.24965 -0.06474 0.05146 -0.02153 8 1PZ 0.20174 -0.25137 -0.21026 -0.10300 0.10282 9 3 C 1S 0.01446 -0.04519 -0.03119 -0.05223 -0.01816 10 1PX 0.09960 0.30691 0.07304 -0.13859 0.00452 11 1PY 0.11878 0.30093 0.08670 -0.03460 0.01488 12 1PZ -0.11517 -0.15956 0.05854 0.09384 -0.02157 13 4 C 1S -0.01446 0.04519 -0.03120 0.05222 -0.01818 14 1PX 0.09960 0.30691 -0.07304 -0.13858 -0.00446 15 1PY -0.11877 -0.30094 0.08669 0.03462 0.01487 16 1PZ -0.11517 -0.15957 -0.05855 0.09385 0.02154 17 5 H 1S 0.07053 -0.11234 0.00456 -0.26898 -0.18045 18 6 H 1S -0.07053 0.11234 0.00456 0.26892 -0.18054 19 7 H 1S 0.01574 0.11479 -0.01115 -0.05661 0.01718 20 8 H 1S -0.01574 -0.11479 -0.01115 0.05662 0.01715 21 9 C 1S 0.15349 -0.06665 -0.12970 0.02501 0.00720 22 1PX 0.33994 -0.11378 -0.36611 0.06606 -0.16931 23 1PY 0.19446 -0.02546 -0.15762 0.27715 -0.09145 24 1PZ 0.18578 -0.11525 -0.19354 -0.23998 0.37461 25 10 H 1S 0.07670 0.04932 -0.02456 0.24090 -0.03880 26 11 H 1S 0.03844 0.04330 -0.08607 0.12181 -0.34940 27 12 H 1S 0.04984 -0.09932 -0.08658 -0.35522 0.37886 28 13 C 1S -0.15348 0.06665 -0.12970 -0.02501 0.00721 29 1PX 0.33994 -0.11379 0.36613 0.06611 0.16924 30 1PY -0.19445 0.02545 -0.15761 -0.27726 -0.09134 31 1PZ 0.18576 -0.11524 0.19354 -0.24016 -0.37446 32 14 H 1S -0.07669 -0.04936 -0.02456 -0.24112 -0.03891 33 15 H 1S -0.03844 -0.04325 -0.08610 -0.12177 -0.34918 34 16 H 1S -0.04984 0.09932 -0.08656 0.35540 0.37876 26 27 28 29 30 V V V V V Eigenvalues -- 0.21718 0.21784 0.22021 0.23068 0.23460 1 1 C 1S -0.05894 -0.08588 0.20677 -0.16738 -0.24218 2 1PX -0.03437 0.09484 -0.05047 -0.01833 0.01787 3 1PY -0.06715 0.05768 0.03253 0.19440 0.08795 4 1PZ 0.01726 -0.04379 -0.13178 0.22502 0.34149 5 2 C 1S -0.05880 0.08593 -0.20679 0.16735 -0.24220 6 1PX 0.03447 0.09480 -0.05046 -0.01833 -0.01787 7 1PY -0.06718 -0.05763 -0.03255 -0.19438 0.08797 8 1PZ -0.01725 -0.04377 -0.13179 0.22497 -0.34152 9 3 C 1S 0.01707 -0.08933 0.42913 0.27391 0.10057 10 1PX 0.00456 -0.03350 0.15932 0.10361 -0.07210 11 1PY -0.05886 -0.04962 0.09249 0.09714 0.03852 12 1PZ 0.00936 0.02485 -0.08388 -0.08302 0.09196 13 4 C 1S 0.01733 0.08931 -0.42912 -0.27392 0.10060 14 1PX -0.00468 -0.03350 0.15932 0.10361 0.07210 15 1PY -0.05878 0.04967 -0.09251 -0.09715 0.03854 16 1PZ -0.00929 0.02485 -0.08388 -0.08302 -0.09197 17 5 H 1S 0.03676 0.06138 -0.26191 0.35520 0.45395 18 6 H 1S 0.03663 -0.06141 0.26192 -0.35514 0.45399 19 7 H 1S 0.02464 0.08080 -0.29343 -0.18694 -0.17021 20 8 H 1S 0.02447 -0.08082 0.29344 0.18694 -0.17025 21 9 C 1S -0.00834 -0.01356 0.04981 -0.03437 0.03335 22 1PX -0.19262 -0.27483 -0.06168 -0.04068 -0.03729 23 1PY 0.40876 0.27468 0.00411 0.13181 -0.05350 24 1PZ 0.02933 0.20576 0.13401 -0.19130 0.15058 25 10 H 1S 0.44063 0.33986 -0.01253 0.13297 -0.06295 26 11 H 1S -0.24399 -0.37926 -0.15826 0.07699 -0.11787 27 12 H 1S -0.16206 0.05218 0.08355 -0.19903 0.10228 28 13 C 1S -0.00830 0.01356 -0.04982 0.03438 0.03333 29 1PX 0.19243 -0.27498 -0.06160 -0.04067 0.03727 30 1PY 0.40850 -0.27498 -0.00392 -0.13185 -0.05348 31 1PZ -0.02929 0.20584 0.13403 -0.19135 -0.15052 32 14 H 1S 0.44029 -0.34007 0.01280 -0.13308 -0.06299 33 15 H 1S -0.24395 0.37958 0.15815 -0.07694 -0.11778 34 16 H 1S -0.16182 -0.05229 -0.08368 0.19907 0.10224 31 32 33 34 V V V V Eigenvalues -- 0.23762 0.24188 0.25262 0.25292 1 1 C 1S -0.08606 0.16145 -0.03168 -0.02055 2 1PX 0.03343 -0.08157 0.09335 -0.09469 3 1PY 0.07269 0.11025 -0.06067 0.02827 4 1PZ 0.10145 0.06480 0.03512 -0.08086 5 2 C 1S -0.08606 -0.16145 0.03168 -0.02056 6 1PX -0.03343 -0.08157 0.09337 0.09467 7 1PY 0.07270 -0.11025 0.06067 0.02826 8 1PZ -0.10147 0.06480 0.03514 0.08085 9 3 C 1S -0.28667 0.07958 -0.04204 0.00908 10 1PX 0.23930 0.35047 -0.07311 -0.02335 11 1PY -0.19990 -0.32540 0.05455 0.00690 12 1PZ -0.12050 -0.21205 0.02656 -0.01462 13 4 C 1S -0.28665 -0.07959 0.04204 0.00907 14 1PX -0.23930 0.35046 -0.07310 0.02336 15 1PY -0.19990 0.32539 -0.05455 0.00690 16 1PZ 0.12052 -0.21206 0.02656 0.01461 17 5 H 1S 0.15797 -0.03111 0.03995 -0.02304 18 6 H 1S 0.15798 0.03110 -0.03997 -0.02303 19 7 H 1S 0.50105 0.38205 -0.04047 -0.01334 20 8 H 1S 0.50104 -0.38204 0.04046 -0.01334 21 9 C 1S 0.02497 0.08266 0.43857 0.45273 22 1PX -0.00224 -0.00282 -0.12410 -0.10933 23 1PY -0.03371 0.03586 -0.06336 -0.03680 24 1PZ 0.03468 -0.05499 -0.07207 -0.07498 25 10 H 1S -0.04165 -0.02377 -0.28927 -0.27423 26 11 H 1S -0.03195 -0.03293 -0.28509 -0.28667 27 12 H 1S 0.01608 -0.10578 -0.29919 -0.31674 28 13 C 1S 0.02496 -0.08265 -0.43849 0.45281 29 1PX 0.00223 -0.00281 -0.12408 0.10935 30 1PY -0.03370 -0.03586 0.06335 -0.03681 31 1PZ -0.03466 -0.05499 -0.07205 0.07500 32 14 H 1S -0.04165 0.02376 0.28922 -0.27428 33 15 H 1S -0.03192 0.03295 0.28503 -0.28672 34 16 H 1S 0.01607 0.10577 0.29914 -0.31679 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09610 2 1PX -0.01656 0.95381 3 1PY -0.03085 0.02853 0.96489 4 1PZ -0.04730 0.00261 0.02868 1.05428 5 2 C 1S 0.16626 -0.34350 -0.09097 0.22866 1.09610 6 1PX 0.34351 -0.48510 -0.10458 0.38087 0.01656 7 1PY -0.09097 0.10459 0.03394 -0.07708 -0.03085 8 1PZ -0.22865 0.38087 0.07708 -0.18965 0.04730 9 3 C 1S -0.01382 -0.00210 0.00336 -0.00511 0.19887 10 1PX 0.00567 -0.00954 -0.00254 -0.01311 -0.09870 11 1PY 0.00705 0.00770 -0.01230 0.00045 -0.41126 12 1PZ 0.01157 0.00821 -0.00785 -0.02917 0.05060 13 4 C 1S 0.19887 0.05553 0.45846 -0.01479 -0.01382 14 1PX 0.09870 0.07765 0.15895 0.04621 -0.00567 15 1PY -0.41126 -0.06193 -0.71035 0.00321 0.00705 16 1PZ -0.05060 0.02223 -0.11106 0.11436 -0.01157 17 5 H 1S 0.53750 -0.10924 -0.29341 -0.76008 -0.00090 18 6 H 1S -0.00090 0.02229 0.00803 -0.00870 0.53750 19 7 H 1S 0.05967 -0.02933 0.05899 0.02623 -0.01098 20 8 H 1S -0.01098 -0.01567 -0.04462 0.00909 0.05967 21 9 C 1S -0.01268 0.01299 0.01253 0.00428 0.21674 22 1PX -0.02108 0.03110 0.01542 -0.02614 0.37512 23 1PY 0.00470 0.00182 0.00886 0.00074 0.19990 24 1PZ 0.01543 -0.00156 0.00260 0.00010 0.19093 25 10 H 1S -0.01381 0.01484 -0.00295 -0.00895 -0.00209 26 11 H 1S 0.04188 -0.05847 -0.01661 0.03299 -0.00148 27 12 H 1S -0.00892 0.01025 0.00720 -0.00827 0.01089 28 13 C 1S 0.21674 0.34613 -0.17507 0.20178 -0.01268 29 1PX -0.37513 -0.42285 0.27177 -0.29986 0.02108 30 1PY 0.19990 0.27614 -0.04270 0.14679 0.00470 31 1PZ -0.19092 -0.28329 0.13459 -0.07383 -0.01544 32 14 H 1S -0.00209 -0.00672 -0.01639 0.00632 -0.01380 33 15 H 1S -0.00147 0.01440 0.00950 -0.00747 0.04188 34 16 H 1S 0.01089 -0.00242 0.00170 -0.00279 -0.00893 6 7 8 9 10 6 1PX 0.95380 7 1PY -0.02853 0.96490 8 1PZ 0.00261 -0.02868 1.05428 9 3 C 1S -0.05553 0.45846 0.01478 1.12886 10 1PX 0.07765 -0.15895 0.04621 -0.05849 1.02227 11 1PY 0.06193 -0.71035 -0.00320 0.04088 -0.01605 12 1PZ 0.02223 0.11107 0.11436 0.04006 -0.00799 13 4 C 1S 0.00210 0.00336 0.00511 0.30117 0.42794 14 1PX -0.00954 0.00254 -0.01311 -0.42793 -0.18196 15 1PY -0.00770 -0.01230 -0.00045 0.08780 0.07892 16 1PZ 0.00821 0.00785 -0.02917 0.26283 0.70115 17 5 H 1S -0.02229 0.00803 0.00869 0.02515 0.06112 18 6 H 1S 0.10923 -0.29341 0.76008 -0.00296 0.02009 19 7 H 1S 0.01566 -0.04462 -0.00909 0.60711 -0.48076 20 8 H 1S 0.02933 0.05899 -0.02623 -0.00860 -0.03045 21 9 C 1S -0.34613 -0.17507 -0.20178 -0.00812 0.00852 22 1PX -0.42284 -0.27177 -0.29986 0.00454 0.00655 23 1PY -0.27615 -0.04271 -0.14680 -0.02101 -0.00153 24 1PZ -0.28330 -0.13460 -0.07384 -0.00269 0.00401 25 10 H 1S 0.00672 -0.01639 -0.00632 0.04129 -0.01522 26 11 H 1S -0.01440 0.00950 0.00747 -0.01029 -0.00047 27 12 H 1S 0.00241 0.00171 0.00279 -0.00801 0.00245 28 13 C 1S -0.01299 0.01253 -0.00428 0.01700 -0.02034 29 1PX 0.03110 -0.01543 -0.02614 -0.02146 0.02820 30 1PY -0.00183 0.00886 -0.00074 0.00883 -0.01881 31 1PZ -0.00156 -0.00260 0.00010 -0.01600 0.00648 32 14 H 1S -0.01483 -0.00295 0.00893 -0.00031 0.00432 33 15 H 1S 0.05847 -0.01661 -0.03299 -0.00075 0.00287 34 16 H 1S -0.01027 0.00720 0.00828 0.00278 0.00267 11 12 13 14 15 11 1PY 1.02743 12 1PZ 0.00664 1.01105 13 4 C 1S 0.08780 -0.26282 1.12886 14 1PX -0.07890 0.70116 0.05849 1.02227 15 1PY 0.10225 -0.05626 0.04088 0.01605 1.02743 16 1PZ 0.05627 0.55587 -0.04006 -0.00799 -0.00664 17 5 H 1S -0.01083 0.07364 -0.00296 -0.02009 0.01844 18 6 H 1S 0.01844 0.01662 0.02515 -0.06112 -0.01083 19 7 H 1S 0.53368 0.28116 -0.00860 0.03045 -0.01820 20 8 H 1S -0.01820 0.01986 0.60712 0.48075 0.53367 21 9 C 1S 0.00921 -0.00278 0.01701 0.02034 -0.01243 22 1PX 0.01239 -0.00537 0.02146 0.02820 -0.01629 23 1PY 0.03192 -0.01992 0.00882 0.01881 -0.00173 24 1PZ 0.01045 -0.00529 0.01600 0.00648 -0.00921 25 10 H 1S -0.06260 0.01447 -0.00031 -0.00431 -0.00373 26 11 H 1S 0.01251 -0.00195 -0.00075 -0.00288 0.00485 27 12 H 1S 0.01701 -0.00708 0.00278 -0.00267 -0.00165 28 13 C 1S -0.01243 -0.05088 -0.00812 -0.00852 0.00921 29 1PX 0.01629 0.06392 -0.00454 0.00655 -0.01239 30 1PY -0.00173 -0.04482 -0.02101 0.00153 0.03192 31 1PZ 0.00921 0.03034 0.00269 0.00401 -0.01045 32 14 H 1S -0.00373 0.01530 0.04129 0.01522 -0.06260 33 15 H 1S 0.00485 -0.00308 -0.01030 0.00047 0.01254 34 16 H 1S -0.00165 -0.00039 -0.00800 -0.00245 0.01699 16 17 18 19 20 16 1PZ 1.01105 17 5 H 1S -0.01662 0.86961 18 6 H 1S -0.07363 0.03546 0.86961 19 7 H 1S -0.01986 -0.00667 0.01454 0.84912 20 8 H 1S -0.28118 0.01454 -0.00667 0.01638 0.84912 21 9 C 1S 0.05089 -0.00798 -0.00697 0.00290 -0.00541 22 1PX 0.06392 -0.00388 -0.01242 0.00793 -0.00764 23 1PY 0.04483 -0.00564 -0.00095 0.00665 -0.00504 24 1PZ 0.03034 -0.01255 -0.01559 0.00297 -0.00408 25 10 H 1S -0.01530 0.00646 -0.00514 -0.00195 0.00600 26 11 H 1S 0.00307 0.00327 -0.00625 0.00621 0.00355 27 12 H 1S 0.00040 0.01476 0.06492 0.00478 -0.00305 28 13 C 1S 0.00278 -0.00697 -0.00798 -0.00541 0.00290 29 1PX -0.00537 0.01242 0.00388 0.00764 -0.00794 30 1PY 0.01992 -0.00095 -0.00564 -0.00504 0.00665 31 1PZ -0.00529 0.01559 0.01255 0.00408 -0.00297 32 14 H 1S -0.01447 -0.00516 0.00645 0.00600 -0.00195 33 15 H 1S 0.00195 -0.00624 0.00327 0.00354 0.00622 34 16 H 1S 0.00707 0.06493 0.01477 -0.00304 0.00478 21 22 23 24 25 21 9 C 1S 1.08270 22 1PX -0.02323 1.09253 23 1PY -0.01300 -0.04211 1.14988 24 1PZ -0.01300 -0.04137 -0.02483 1.15802 25 10 H 1S 0.50112 0.12124 -0.83554 -0.06448 0.84775 26 11 H 1S 0.49993 -0.68299 0.15119 0.47801 0.02627 27 12 H 1S 0.49835 -0.11666 0.33108 -0.77291 0.02612 28 13 C 1S 0.00951 0.01390 0.00913 0.00466 0.00221 29 1PX -0.01390 -0.01977 -0.01210 -0.00639 -0.00477 30 1PY 0.00913 0.01210 0.00421 0.00339 0.00183 31 1PZ -0.00466 -0.00638 -0.00338 -0.00067 -0.00104 32 14 H 1S 0.00220 0.00476 0.00182 0.00104 0.00198 33 15 H 1S -0.00383 -0.00849 -0.00320 -0.00191 -0.00246 34 16 H 1S 0.00071 0.00311 0.00080 0.00137 0.00088 26 27 28 29 30 26 11 H 1S 0.84733 27 12 H 1S 0.02804 0.84435 28 13 C 1S -0.00383 0.00071 1.08270 29 1PX 0.00849 -0.00310 0.02322 1.09253 30 1PY -0.00320 0.00080 -0.01300 0.04211 1.14988 31 1PZ 0.00191 -0.00137 0.01300 -0.04137 0.02483 32 14 H 1S -0.00246 0.00088 0.50112 -0.12108 -0.83559 33 15 H 1S 0.00758 -0.00120 0.49992 0.68304 0.15151 34 16 H 1S -0.00120 0.00000 0.49835 0.11646 0.33083 31 32 33 34 31 1PZ 1.15802 32 14 H 1S 0.06416 0.84775 33 15 H 1S -0.47783 0.02627 0.84733 34 16 H 1S 0.77305 0.02612 0.02805 0.84436 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09610 2 1PX 0.00000 0.95381 3 1PY 0.00000 0.00000 0.96489 4 1PZ 0.00000 0.00000 0.00000 1.05428 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09610 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95380 7 1PY 0.00000 0.96490 8 1PZ 0.00000 0.00000 1.05428 9 3 C 1S 0.00000 0.00000 0.00000 1.12886 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02227 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02743 12 1PZ 0.00000 1.01105 13 4 C 1S 0.00000 0.00000 1.12886 14 1PX 0.00000 0.00000 0.00000 1.02227 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02743 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01105 17 5 H 1S 0.00000 0.86961 18 6 H 1S 0.00000 0.00000 0.86961 19 7 H 1S 0.00000 0.00000 0.00000 0.84912 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84912 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08270 22 1PX 0.00000 1.09253 23 1PY 0.00000 0.00000 1.14988 24 1PZ 0.00000 0.00000 0.00000 1.15802 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84775 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84733 27 12 H 1S 0.00000 0.84435 28 13 C 1S 0.00000 0.00000 1.08270 29 1PX 0.00000 0.00000 0.00000 1.09253 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14988 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.15802 32 14 H 1S 0.00000 0.84775 33 15 H 1S 0.00000 0.00000 0.84733 34 16 H 1S 0.00000 0.00000 0.00000 0.84436 Gross orbital populations: 1 1 1 C 1S 1.09610 2 1PX 0.95381 3 1PY 0.96489 4 1PZ 1.05428 5 2 C 1S 1.09610 6 1PX 0.95380 7 1PY 0.96490 8 1PZ 1.05428 9 3 C 1S 1.12886 10 1PX 1.02227 11 1PY 1.02743 12 1PZ 1.01105 13 4 C 1S 1.12886 14 1PX 1.02227 15 1PY 1.02743 16 1PZ 1.01105 17 5 H 1S 0.86961 18 6 H 1S 0.86961 19 7 H 1S 0.84912 20 8 H 1S 0.84912 21 9 C 1S 1.08270 22 1PX 1.09253 23 1PY 1.14988 24 1PZ 1.15802 25 10 H 1S 0.84775 26 11 H 1S 0.84733 27 12 H 1S 0.84435 28 13 C 1S 1.08270 29 1PX 1.09253 30 1PY 1.14988 31 1PZ 1.15802 32 14 H 1S 0.84775 33 15 H 1S 0.84733 34 16 H 1S 0.84436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069088 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.189616 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869613 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869613 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.849116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849116 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.483132 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847748 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844354 13 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.483131 0.000000 0.000000 0.000000 14 H 0.000000 0.847751 0.000000 0.000000 15 H 0.000000 0.000000 0.847330 0.000000 16 H 0.000000 0.000000 0.000000 0.844355 Mulliken charges: 1 1 C -0.069088 2 C -0.069086 3 C -0.189617 4 C -0.189616 5 H 0.130387 6 H 0.130387 7 H 0.150884 8 H 0.150884 9 C -0.483132 10 H 0.152252 11 H 0.152667 12 H 0.155646 13 C -0.483131 14 H 0.152249 15 H 0.152670 16 H 0.155645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061299 2 C 0.061300 3 C -0.038733 4 C -0.038732 9 C -0.022567 13 C -0.022567 APT charges: 1 1 C 0.026690 2 C 0.026691 3 C -0.221270 4 C -0.221270 5 H 0.095820 6 H 0.095820 7 H 0.179872 8 H 0.179871 9 C -0.598650 10 H 0.170033 11 H 0.178019 12 H 0.169476 13 C -0.598650 14 H 0.170033 15 H 0.178022 16 H 0.169473 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122510 2 C 0.122511 3 C -0.041397 4 C -0.041399 9 C -0.081122 13 C -0.081122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5555 Z= -0.0001 Tot= 0.5555 N-N= 1.443170429844D+02 E-N=-2.465790388442D+02 KE=-2.108975933947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.112426 -1.116273 2 O -0.951802 -0.982839 3 O -0.929877 -0.948930 4 O -0.773197 -0.793385 5 O -0.772061 -0.789592 6 O -0.656301 -0.681447 7 O -0.592509 -0.585739 8 O -0.557521 -0.544874 9 O -0.549500 -0.531902 10 O -0.511194 -0.510496 11 O -0.504589 -0.512963 12 O -0.476667 -0.485052 13 O -0.461195 -0.435366 14 O -0.440059 -0.453903 15 O -0.401117 -0.404710 16 O -0.400982 -0.398581 17 O -0.359920 -0.368828 18 V 0.045695 -0.251915 19 V 0.132675 -0.199562 20 V 0.140274 -0.195614 21 V 0.158009 -0.172620 22 V 0.169882 -0.188650 23 V 0.178990 -0.173291 24 V 0.212844 -0.231764 25 V 0.213891 -0.231184 26 V 0.217178 -0.220324 27 V 0.217844 -0.219358 28 V 0.220212 -0.234902 29 V 0.230675 -0.216312 30 V 0.234600 -0.224398 31 V 0.237619 -0.219270 32 V 0.241877 -0.165460 33 V 0.252616 -0.231592 34 V 0.252922 -0.235022 Total kinetic energy from orbitals=-2.108975933947D+01 Exact polarizability: 51.229 0.000 39.224 -10.628 0.000 34.073 Approx polarizability: 35.272 0.000 26.668 -9.227 0.000 24.884 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 --- -2.8620 -2.1453 -1.8687 0.0436 0.1468 0.2036 Low frequencies --- 134.9939 139.6085 168.7312 Diagonal vibrational polarizability: 4.5940827 4.5518149 6.1850092 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 -- 134.9939 139.6085 168.7312 Red. masses -- 1.0156 1.0435 2.5302 Frc consts -- 0.0109 0.0120 0.0424 IR Inten -- 0.0246 0.0190 0.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.09 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.09 -0.02 3 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.07 0.09 -0.11 4 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.07 0.09 0.11 5 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 0.23 -0.03 6 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 0.23 0.03 7 1 -0.01 0.00 -0.01 -0.01 -0.02 0.04 -0.16 0.09 -0.26 8 1 0.01 0.00 0.01 -0.01 0.02 0.04 0.16 0.09 0.26 9 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.08 -0.15 0.06 10 1 -0.18 -0.06 0.39 -0.17 -0.06 0.34 0.27 -0.14 0.15 11 1 -0.07 0.35 -0.18 -0.06 0.34 -0.23 0.06 -0.27 0.07 12 1 0.21 -0.29 -0.14 0.25 -0.28 -0.18 -0.02 -0.28 0.03 13 6 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.08 -0.15 -0.06 14 1 0.18 -0.06 -0.39 -0.17 0.06 0.34 -0.27 -0.14 -0.15 15 1 0.07 0.35 0.18 -0.06 -0.34 -0.23 -0.06 -0.27 -0.07 16 1 -0.21 -0.29 0.14 0.25 0.28 -0.18 0.02 -0.28 -0.03 4 5 6 A A A Frequencies -- 289.8701 298.4655 371.9572 Red. masses -- 2.5767 2.4997 2.5136 Frc consts -- 0.1276 0.1312 0.2049 IR Inten -- 0.2903 3.4364 1.8999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.06 -0.05 -0.06 0.17 -0.13 -0.07 -0.02 2 6 0.05 0.03 0.06 -0.05 0.06 0.17 -0.13 0.07 -0.02 3 6 0.09 0.04 0.14 -0.06 0.05 -0.02 0.14 0.07 0.05 4 6 -0.09 0.04 -0.14 -0.06 -0.05 -0.02 0.14 -0.07 0.05 5 1 -0.06 -0.03 -0.04 -0.19 -0.13 0.20 -0.16 -0.10 0.00 6 1 0.06 -0.03 0.04 -0.19 0.13 0.20 -0.16 0.10 0.00 7 1 0.22 0.04 0.37 -0.08 0.11 -0.15 0.32 0.18 0.17 8 1 -0.22 0.04 -0.37 -0.08 -0.11 -0.15 0.32 -0.18 0.17 9 6 0.17 -0.05 -0.06 0.10 0.05 -0.11 -0.03 -0.13 -0.03 10 1 0.28 -0.05 -0.01 0.19 0.07 -0.18 0.20 -0.12 0.07 11 1 0.07 -0.12 -0.20 -0.05 -0.06 -0.30 -0.09 -0.27 -0.10 12 1 0.28 -0.10 -0.10 0.30 0.13 -0.12 -0.04 -0.26 -0.08 13 6 -0.17 -0.05 0.06 0.10 -0.05 -0.11 -0.03 0.13 -0.03 14 1 -0.28 -0.05 0.01 0.19 -0.07 -0.18 0.20 0.12 0.07 15 1 -0.07 -0.12 0.20 -0.05 0.06 -0.30 -0.09 0.27 -0.10 16 1 -0.28 -0.10 0.10 0.30 -0.13 -0.12 -0.04 0.26 -0.08 7 8 9 A A A Frequencies -- 560.1792 696.0265 843.7027 Red. masses -- 2.4868 3.9840 2.0756 Frc consts -- 0.4598 1.1372 0.8705 IR Inten -- 1.5268 6.5504 0.2422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.12 -0.04 0.17 0.15 0.12 0.05 -0.14 2 6 0.10 -0.05 0.12 -0.04 -0.17 0.15 -0.12 0.05 0.14 3 6 -0.05 -0.06 -0.09 0.18 -0.16 -0.09 0.01 -0.05 0.02 4 6 0.05 -0.06 0.09 0.18 0.16 -0.09 -0.01 -0.05 -0.02 5 1 -0.20 0.00 -0.11 -0.17 0.21 0.13 0.03 0.06 -0.11 6 1 0.20 0.00 0.11 -0.17 -0.21 0.13 -0.03 0.06 0.11 7 1 -0.23 -0.08 -0.36 0.01 -0.19 -0.29 0.03 0.08 -0.16 8 1 0.23 -0.08 0.36 0.01 0.19 -0.29 -0.03 0.08 0.16 9 6 0.14 0.08 0.03 -0.10 -0.08 -0.02 -0.09 0.00 0.04 10 1 0.04 0.09 -0.10 -0.24 -0.07 -0.17 0.19 0.03 -0.04 11 1 0.09 0.13 -0.07 -0.16 -0.03 -0.14 -0.36 -0.26 -0.34 12 1 0.30 0.23 0.05 0.10 0.10 0.01 0.23 0.04 -0.02 13 6 -0.14 0.08 -0.03 -0.10 0.08 -0.02 0.09 0.00 -0.04 14 1 -0.04 0.09 0.10 -0.24 0.07 -0.17 -0.19 0.03 0.04 15 1 -0.09 0.13 0.07 -0.16 0.03 -0.14 0.36 -0.26 0.34 16 1 -0.30 0.23 -0.05 0.10 -0.10 0.01 -0.23 0.04 0.02 10 11 12 A A A Frequencies -- 857.9325 914.1143 929.3786 Red. masses -- 1.1964 1.4032 1.5900 Frc consts -- 0.5188 0.6908 0.8092 IR Inten -- 47.0131 7.3557 5.2935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.06 -0.01 2 6 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.06 -0.01 3 6 0.04 0.02 0.08 -0.06 -0.01 -0.11 0.02 -0.12 -0.02 4 6 0.04 -0.02 0.08 0.06 -0.01 0.11 0.02 0.12 -0.02 5 1 0.01 0.14 -0.07 0.04 0.20 -0.10 -0.10 -0.06 0.02 6 1 0.01 -0.14 -0.07 -0.04 0.20 0.10 -0.10 0.06 0.02 7 1 -0.32 0.05 -0.57 0.33 0.02 0.52 -0.14 -0.34 0.15 8 1 -0.32 -0.05 -0.57 -0.33 0.02 -0.52 -0.14 0.34 0.15 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.09 0.01 10 1 0.10 0.00 0.08 -0.09 -0.01 -0.09 0.41 0.09 0.20 11 1 0.00 -0.05 0.03 -0.03 0.04 -0.05 -0.08 -0.17 -0.05 12 1 -0.10 -0.11 -0.04 0.13 0.12 0.04 -0.07 -0.17 -0.07 13 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.09 0.01 14 1 0.10 0.00 0.08 0.09 -0.01 0.09 0.41 -0.09 0.20 15 1 0.00 0.05 0.03 0.03 0.04 0.05 -0.08 0.17 -0.05 16 1 -0.10 0.11 -0.04 -0.13 0.12 -0.04 -0.07 0.17 -0.07 13 14 15 A A A Frequencies -- 953.0220 986.2935 1040.5380 Red. masses -- 1.7159 1.1813 1.1702 Frc consts -- 0.9182 0.6771 0.7465 IR Inten -- 26.3331 55.5127 8.8758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.00 -0.01 0.03 0.04 0.01 -0.03 2 6 0.03 -0.04 0.02 0.00 0.01 0.03 -0.04 0.01 0.03 3 6 0.03 0.12 0.03 0.01 -0.02 0.00 0.00 -0.05 0.00 4 6 -0.03 0.12 -0.03 0.01 0.02 0.00 0.00 -0.05 0.00 5 1 -0.09 0.03 -0.03 -0.33 -0.14 0.12 0.07 0.00 -0.03 6 1 0.09 0.03 0.03 -0.33 0.14 0.12 -0.07 0.00 0.03 7 1 -0.05 0.15 -0.15 -0.03 -0.06 0.02 0.38 0.44 -0.25 8 1 0.05 0.15 0.15 -0.03 0.06 0.02 -0.38 0.44 0.25 9 6 -0.04 -0.11 0.00 0.04 -0.01 -0.07 0.04 -0.01 -0.03 10 1 -0.43 -0.10 -0.29 -0.16 -0.04 0.08 -0.11 -0.02 0.02 11 1 -0.06 0.10 -0.10 0.28 0.18 0.29 0.15 0.12 0.15 12 1 0.21 0.24 0.07 -0.33 -0.10 -0.01 -0.12 0.00 0.01 13 6 0.04 -0.11 0.00 0.04 0.01 -0.07 -0.04 -0.01 0.03 14 1 0.43 -0.10 0.29 -0.16 0.04 0.08 0.11 -0.02 -0.02 15 1 0.06 0.10 0.10 0.28 -0.18 0.29 -0.15 0.12 -0.15 16 1 -0.21 0.24 -0.07 -0.33 0.10 -0.01 0.12 0.00 -0.01 16 17 18 A A A Frequencies -- 1050.3273 1064.4814 1130.1753 Red. masses -- 1.2715 1.1759 1.9100 Frc consts -- 0.8265 0.7850 1.4374 IR Inten -- 19.5891 8.5755 3.3308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.04 0.01 0.01 0.09 0.11 -0.11 2 6 -0.01 0.05 -0.06 -0.04 0.01 -0.01 -0.09 0.11 0.11 3 6 0.03 -0.02 0.04 0.03 -0.04 0.05 -0.03 -0.03 -0.01 4 6 0.03 0.02 0.04 -0.03 -0.04 -0.05 0.03 -0.03 0.01 5 1 -0.05 -0.44 0.11 0.35 0.47 -0.22 -0.23 -0.23 0.09 6 1 -0.05 0.44 0.11 -0.35 0.47 0.22 0.23 -0.23 -0.09 7 1 -0.26 -0.24 -0.04 -0.17 -0.18 -0.03 -0.21 -0.28 0.18 8 1 -0.26 0.24 -0.04 0.17 -0.18 0.03 0.21 -0.28 -0.18 9 6 0.00 -0.05 0.03 0.03 -0.01 0.01 0.02 -0.05 -0.06 10 1 -0.20 -0.03 -0.16 -0.11 -0.01 -0.04 -0.28 -0.06 -0.03 11 1 -0.05 0.06 -0.09 0.08 0.10 0.07 0.17 0.16 0.15 12 1 0.19 0.19 0.06 0.01 0.07 0.04 -0.16 0.03 0.02 13 6 0.00 0.05 0.03 -0.03 -0.01 -0.01 -0.02 -0.05 0.06 14 1 -0.20 0.03 -0.16 0.11 -0.01 0.04 0.28 -0.06 0.03 15 1 -0.05 -0.06 -0.09 -0.08 0.10 -0.07 -0.17 0.16 -0.15 16 1 0.19 -0.19 0.06 -0.01 0.07 -0.04 0.16 0.03 -0.02 19 20 21 A A A Frequencies -- 1149.1183 1162.0546 1193.5168 Red. masses -- 2.6550 2.5100 1.5232 Frc consts -- 2.0656 1.9970 1.2784 IR Inten -- 3.5844 4.1037 3.7840 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 0.18 0.19 0.07 0.03 0.01 -0.04 0.06 2 6 -0.08 0.09 -0.18 0.19 -0.07 0.03 0.01 0.04 0.06 3 6 0.00 -0.09 0.03 -0.02 0.08 0.01 0.04 0.11 -0.04 4 6 0.00 -0.09 -0.03 -0.02 -0.08 0.01 0.04 -0.11 -0.04 5 1 -0.13 -0.20 0.27 -0.13 -0.41 0.23 0.19 0.26 -0.10 6 1 0.13 -0.20 -0.27 -0.13 0.41 0.23 0.19 -0.26 -0.10 7 1 0.05 0.00 -0.06 -0.03 0.03 0.06 -0.33 -0.40 0.26 8 1 -0.05 0.00 0.06 -0.03 -0.03 0.06 -0.33 0.40 0.26 9 6 0.07 -0.01 0.12 -0.14 0.01 -0.05 -0.02 -0.03 -0.03 10 1 -0.04 0.01 -0.16 0.10 0.01 0.05 -0.10 -0.03 -0.02 11 1 -0.05 0.10 -0.11 -0.21 -0.24 -0.14 0.02 0.00 0.04 12 1 0.39 0.27 0.12 -0.13 -0.18 -0.10 -0.06 -0.04 -0.02 13 6 -0.07 -0.01 -0.12 -0.14 -0.01 -0.05 -0.02 0.03 -0.03 14 1 0.04 0.01 0.16 0.10 -0.01 0.05 -0.10 0.03 -0.02 15 1 0.05 0.10 0.11 -0.21 0.24 -0.14 0.02 0.00 0.04 16 1 -0.39 0.27 -0.12 -0.13 0.18 -0.10 -0.06 0.04 -0.02 22 23 24 A A A Frequencies -- 1213.8080 1235.6678 1254.0854 Red. masses -- 1.1995 1.3366 1.0666 Frc consts -- 1.0412 1.2024 0.9884 IR Inten -- 2.2303 7.8557 16.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.03 -0.01 -0.05 0.05 0.00 0.00 0.01 2 6 -0.04 -0.03 0.03 -0.01 0.05 0.05 0.00 0.00 -0.01 3 6 -0.01 0.05 -0.02 -0.01 -0.07 0.01 0.00 0.00 0.00 4 6 0.01 0.05 0.02 -0.01 0.07 0.01 0.00 0.00 0.00 5 1 0.55 -0.39 0.04 0.61 -0.23 0.04 -0.06 0.04 0.01 6 1 -0.55 -0.39 -0.04 0.60 0.23 0.04 0.06 0.04 -0.01 7 1 -0.05 -0.01 0.04 0.09 0.07 -0.06 0.01 0.00 0.00 8 1 0.05 -0.01 -0.04 0.09 -0.07 -0.06 -0.01 0.00 0.00 9 6 0.03 0.01 0.03 -0.03 -0.01 -0.06 0.02 0.03 -0.04 10 1 -0.01 0.00 0.04 -0.07 -0.01 -0.05 -0.28 -0.06 0.40 11 1 0.04 -0.02 0.07 0.05 0.03 0.06 -0.01 -0.43 0.09 12 1 0.10 0.05 0.04 -0.13 -0.11 -0.07 0.13 0.20 0.04 13 6 -0.03 0.01 -0.03 -0.03 0.01 -0.06 -0.02 0.03 0.04 14 1 0.01 0.00 -0.04 -0.07 0.01 -0.05 0.28 -0.06 -0.40 15 1 -0.04 -0.02 -0.07 0.05 -0.03 0.06 0.01 -0.43 -0.09 16 1 -0.10 0.05 -0.04 -0.13 0.11 -0.07 -0.13 0.20 -0.04 25 26 27 A A A Frequencies -- 1254.3843 1258.3142 1258.9044 Red. masses -- 1.0888 1.0736 1.0596 Frc consts -- 1.0094 1.0016 0.9894 IR Inten -- 39.6678 36.0766 45.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 2 6 0.02 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.03 0.04 -0.01 0.04 0.01 -0.01 -0.03 0.01 0.00 6 1 -0.03 -0.04 -0.01 0.04 -0.01 -0.01 0.03 0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 9 6 -0.02 -0.04 0.03 0.02 -0.03 -0.03 -0.03 0.04 0.01 10 1 0.31 0.04 -0.29 0.00 -0.05 0.39 -0.14 0.03 -0.26 11 1 -0.06 0.46 -0.20 -0.14 0.01 -0.25 0.14 -0.18 0.30 12 1 -0.24 -0.06 0.04 -0.27 0.39 0.20 0.32 -0.35 -0.20 13 6 -0.02 0.04 0.03 0.02 0.03 -0.03 0.03 0.04 -0.01 14 1 0.30 -0.04 -0.29 0.00 0.05 0.39 0.14 0.03 0.26 15 1 -0.05 -0.46 -0.20 -0.14 -0.01 -0.25 -0.14 -0.18 -0.30 16 1 -0.23 0.06 0.04 -0.27 -0.39 0.20 -0.32 -0.35 0.20 28 29 30 A A A Frequencies -- 1287.4610 1332.0886 1333.3650 Red. masses -- 2.9876 1.4981 1.2071 Frc consts -- 2.9177 1.5662 1.2645 IR Inten -- 14.1479 33.4409 135.6138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.22 -0.03 -0.06 0.04 -0.01 0.00 -0.01 0.00 2 6 -0.14 -0.22 -0.03 0.06 0.04 0.01 0.00 0.01 0.00 3 6 0.04 0.10 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 0.04 -0.10 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 5 1 0.31 -0.39 0.14 0.07 -0.01 0.00 -0.03 0.04 -0.01 6 1 0.31 0.39 0.14 -0.07 -0.01 0.00 -0.03 -0.04 -0.01 7 1 -0.15 -0.12 0.03 0.01 0.00 -0.01 0.01 0.01 0.00 8 1 -0.15 0.12 0.03 -0.01 0.00 0.01 0.01 -0.01 0.00 9 6 0.08 0.07 0.02 -0.10 -0.06 -0.05 0.07 0.04 0.04 10 1 0.21 0.04 0.08 0.33 -0.01 0.17 -0.36 0.00 -0.18 11 1 0.03 0.10 -0.04 0.18 0.18 0.28 -0.20 -0.19 -0.28 12 1 -0.19 -0.04 0.01 0.35 0.27 0.02 -0.32 -0.26 -0.02 13 6 0.08 -0.07 0.02 0.10 -0.06 0.05 0.08 -0.04 0.04 14 1 0.21 -0.04 0.08 -0.33 -0.01 -0.17 -0.36 0.00 -0.18 15 1 0.03 -0.10 -0.04 -0.18 0.18 -0.28 -0.20 0.19 -0.28 16 1 -0.19 0.04 0.01 -0.35 0.27 -0.02 -0.32 0.26 -0.02 31 32 33 A A A Frequencies -- 1355.0498 1717.4384 2693.9223 Red. masses -- 2.7227 7.0970 1.0800 Frc consts -- 2.9456 12.3335 4.6177 IR Inten -- 0.0005 0.0022 10.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 0.00 -0.02 0.06 0.00 0.00 -0.01 -0.02 2 6 -0.21 -0.16 0.00 0.02 0.06 0.00 0.00 -0.01 0.01 3 6 0.04 0.09 -0.01 0.45 -0.01 -0.27 0.00 0.00 0.00 4 6 -0.04 0.09 0.01 -0.45 -0.01 0.27 0.00 0.00 0.00 5 1 -0.36 0.13 -0.02 -0.01 -0.06 0.07 0.03 0.10 0.25 6 1 0.36 0.13 0.02 0.01 -0.06 -0.07 -0.03 0.09 -0.23 7 1 -0.06 -0.01 0.03 0.25 -0.36 -0.15 0.00 0.00 0.00 8 1 0.06 -0.01 -0.03 -0.25 -0.36 0.15 0.00 0.00 0.00 9 6 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.04 10 1 0.31 0.02 0.13 -0.03 -0.01 -0.01 0.02 -0.17 -0.04 11 1 0.19 0.18 0.23 0.00 0.00 -0.01 -0.26 0.06 0.14 12 1 0.15 0.11 0.00 0.00 0.01 0.00 0.10 -0.17 0.45 13 6 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.01 0.03 0.05 14 1 -0.31 0.02 -0.13 0.03 -0.01 0.01 -0.03 -0.20 0.05 15 1 -0.19 0.18 -0.23 0.00 0.00 0.01 0.30 0.07 -0.17 16 1 -0.15 0.11 0.00 0.00 0.01 0.00 -0.11 -0.20 -0.52 34 35 36 A A A Frequencies -- 2693.9385 2699.1188 2699.8772 Red. masses -- 1.0821 1.0870 1.0869 Frc consts -- 4.6268 4.6656 4.6680 IR Inten -- 44.9101 37.8111 56.5764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.07 0.18 0.00 0.01 0.01 0.01 0.02 0.06 6 1 0.03 -0.09 0.21 0.00 -0.01 0.01 -0.01 0.02 -0.06 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 0.05 0.03 -0.05 -0.02 -0.03 0.05 0.02 10 1 -0.03 0.19 0.05 -0.04 0.54 0.05 0.04 -0.52 -0.05 11 1 0.32 -0.07 -0.18 -0.37 0.05 0.24 0.39 -0.05 -0.25 12 1 -0.12 0.21 -0.53 0.00 0.01 -0.10 -0.01 0.00 0.07 13 6 -0.01 0.02 0.05 0.03 0.05 -0.02 0.03 0.05 -0.02 14 1 -0.02 -0.16 0.04 -0.04 -0.54 0.05 -0.04 -0.52 0.04 15 1 0.28 0.06 -0.16 -0.37 -0.05 0.24 -0.39 -0.05 0.25 16 1 -0.10 -0.18 -0.46 0.00 -0.01 -0.10 0.01 0.00 -0.07 37 38 39 A A A Frequencies -- 2717.7786 2727.9034 2789.6284 Red. masses -- 1.0688 1.0735 1.0302 Frc consts -- 4.6515 4.7065 4.7234 IR Inten -- 30.9920 95.2187 46.5819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.00 -0.02 -0.05 -0.01 0.00 -0.01 2 6 0.01 -0.02 0.04 0.00 0.02 -0.05 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 0.24 0.60 0.08 0.24 0.62 0.01 0.01 0.04 6 1 -0.09 0.24 -0.60 0.08 -0.24 0.62 0.01 -0.01 0.04 7 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.02 -0.01 -0.01 10 1 -0.01 0.14 0.02 0.01 -0.09 -0.02 -0.05 0.40 0.04 11 1 0.09 -0.02 -0.05 -0.11 0.03 0.06 0.33 -0.07 -0.22 12 1 -0.04 0.07 -0.18 0.03 -0.05 0.13 0.07 -0.15 0.38 13 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.01 -0.01 14 1 0.01 0.14 -0.02 0.01 0.09 -0.02 -0.05 -0.40 0.04 15 1 -0.09 -0.02 0.05 -0.11 -0.03 0.06 0.33 0.07 -0.22 16 1 0.04 0.07 0.18 0.03 0.05 0.13 0.07 0.15 0.38 40 41 42 A A A Frequencies -- 2790.6762 2796.0502 2809.6452 Red. masses -- 1.0307 1.0762 1.1011 Frc consts -- 4.7295 4.9570 5.1212 IR Inten -- 14.7150 117.9162 61.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 -0.02 0.04 -0.04 -0.03 4 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.03 5 1 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 7 1 0.04 -0.05 -0.03 -0.45 0.48 0.26 -0.44 0.48 0.26 8 1 -0.04 -0.05 0.03 -0.45 -0.48 0.26 0.44 0.48 -0.26 9 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.40 -0.04 0.00 0.00 0.00 0.01 -0.04 0.00 11 1 -0.33 0.07 0.22 0.00 0.00 0.00 -0.04 0.01 0.03 12 1 -0.07 0.15 -0.37 0.00 0.00 0.00 -0.01 0.01 -0.04 13 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.40 0.04 0.00 0.00 0.00 -0.01 -0.04 0.00 15 1 0.33 0.07 -0.22 0.00 0.00 0.00 0.04 0.01 -0.03 16 1 0.06 0.15 0.37 0.00 0.00 0.00 0.01 0.01 0.04 ------------------- - 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 338.20842 552.29524 766.22536 X 0.99998 0.00000 0.00670 Y 0.00000 1.00000 0.00000 Z -0.00670 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25610 0.15683 0.11304 Rotational constants (GHZ): 5.33618 3.26771 2.35537 Zero-point vibrational energy 346041.3 (Joules/Mol) 82.70586 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.23 200.87 242.77 417.06 429.42 (Kelvin) 535.16 805.97 1001.43 1213.90 1234.37 1315.20 1337.17 1371.18 1419.05 1497.10 1511.18 1531.55 1626.07 1653.32 1671.94 1717.20 1746.40 1777.85 1804.35 1804.78 1810.43 1811.28 1852.37 1916.58 1918.41 1949.61 2471.01 3875.95 3875.97 3883.43 3884.52 3910.27 3924.84 4013.65 4015.16 4022.89 4042.45 Zero-point correction= 0.131800 (Hartree/Particle) Thermal correction to Energy= 0.138674 Thermal correction to Enthalpy= 0.139618 Thermal correction to Gibbs Free Energy= 0.101574 Sum of electronic and zero-point Energies= 0.163526 Sum of electronic and thermal Energies= 0.170400 Sum of electronic and thermal Enthalpies= 0.171344 Sum of electronic and thermal Free Energies= 0.133300 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.019 24.989 80.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.462 Vibrational 85.242 19.027 14.480 Vibration 1 0.613 1.918 2.874 Vibration 2 0.615 1.914 2.809 Vibration 3 0.625 1.881 2.450 Vibration 4 0.686 1.693 1.475 Vibration 5 0.692 1.677 1.425 Vibration 6 0.744 1.530 1.072 Vibration 7 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.190243D-46 -46.720690 -107.578365 Total V=0 0.799937D+14 13.903056 32.012968 Vib (Bot) 0.480629D-59 -59.318190 -136.585180 Vib (Bot) 1 0.150826D+01 0.178476 0.410955 Vib (Bot) 2 0.145662D+01 0.163348 0.376122 Vib (Bot) 3 0.119485D+01 0.077315 0.178024 Vib (Bot) 4 0.659768D+00 -0.180609 -0.415868 Vib (Bot) 5 0.637731D+00 -0.195362 -0.449839 Vib (Bot) 6 0.488807D+00 -0.310862 -0.715787 Vib (Bot) 7 0.277403D+00 -0.556889 -1.282284 Vib (V=0) 0.202095D+02 1.305556 3.006153 Vib (V=0) 1 0.208897D+01 0.319933 0.736673 Vib (V=0) 2 0.204005D+01 0.309641 0.712974 Vib (V=0) 3 0.179525D+01 0.254125 0.585145 Vib (V=0) 4 0.132782D+01 0.123141 0.283542 Vib (V=0) 5 0.131037D+01 0.117394 0.270310 Vib (V=0) 6 0.119924D+01 0.078905 0.181686 Vib (V=0) 7 0.107180D+01 0.030113 0.069337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.135426D+06 5.131703 11.816182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002882 0.000002479 0.000021319 2 6 -0.000002845 0.000001365 -0.000021781 3 6 -0.000006140 0.000003494 -0.000003747 4 6 0.000006880 0.000003506 0.000006852 5 1 -0.000001157 0.000002838 -0.000006896 6 1 0.000000615 0.000002246 0.000006679 7 1 0.000001279 -0.000004199 0.000001521 8 1 -0.000001404 -0.000004239 -0.000003537 9 6 0.000005035 -0.000002466 0.000009450 10 1 -0.000001466 -0.000002979 -0.000000414 11 1 0.000003420 -0.000000487 -0.000002563 12 1 -0.000002841 0.000002495 0.000002759 13 6 -0.000006012 -0.000001948 -0.000010044 14 1 0.000001973 -0.000003551 0.000000238 15 1 -0.000002883 -0.000001508 0.000002765 16 1 0.000002665 0.000002954 -0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021781 RMS 0.000005873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011208 RMS 0.000002518 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 --- 0.00087 0.00088 0.00555 0.00990 0.01252 Eigenvalues --- 0.02686 0.02759 0.03598 0.03639 0.03649 Eigenvalues --- 0.03660 0.03782 0.04297 0.04909 0.05243 Eigenvalues --- 0.06283 0.07477 0.07945 0.07952 0.10760 Eigenvalues --- 0.10798 0.12021 0.12084 0.12333 0.12374 Eigenvalues --- 0.15819 0.21464 0.21900 0.25991 0.26029 Eigenvalues --- 0.26053 0.26057 0.26076 0.26387 0.27536 Eigenvalues --- 0.28235 0.28333 0.29016 0.33298 0.42142 Eigenvalues --- 0.43588 0.62797 Angle between quadratic step and forces= 78.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043645 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99885 0.00000 0.00000 -0.00001 -0.00001 2.99884 R2 2.89196 0.00000 0.00000 0.00001 0.00001 2.89197 R3 2.08780 -0.00001 0.00000 -0.00004 -0.00004 2.08776 R4 2.86006 0.00001 0.00000 0.00005 0.00005 2.86010 R5 2.89196 0.00000 0.00000 0.00001 0.00001 2.89197 R6 2.08780 -0.00001 0.00000 -0.00004 -0.00004 2.08776 R7 2.86006 0.00001 0.00000 0.00004 0.00004 2.86010 R8 2.53633 0.00000 0.00000 -0.00001 -0.00001 2.53632 R9 2.00576 0.00000 0.00000 -0.00001 -0.00001 2.00575 R10 2.00576 0.00000 0.00000 -0.00001 -0.00001 2.00575 R11 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R12 2.07233 0.00000 0.00000 0.00000 0.00000 2.07234 R13 2.07305 0.00000 0.00000 0.00001 0.00001 2.07306 R14 2.07158 0.00000 0.00000 0.00001 0.00001 2.07160 R15 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R16 2.07305 0.00000 0.00000 0.00001 0.00001 2.07306 A1 1.49060 0.00000 0.00000 0.00000 0.00000 1.49059 A2 1.97046 0.00000 0.00000 0.00006 0.00006 1.97052 A3 2.02529 0.00000 0.00000 -0.00006 -0.00006 2.02523 A4 1.97501 0.00000 0.00000 0.00003 0.00003 1.97505 A5 2.02780 0.00000 0.00000 -0.00003 -0.00003 2.02778 A6 1.93808 0.00000 0.00000 -0.00001 -0.00001 1.93807 A7 1.49059 0.00000 0.00000 0.00000 0.00000 1.49059 A8 1.97047 0.00000 0.00000 0.00005 0.00005 1.97052 A9 2.02528 0.00000 0.00000 -0.00004 -0.00004 2.02523 A10 1.97502 0.00000 0.00000 0.00003 0.00003 1.97505 A11 2.02781 0.00000 0.00000 -0.00003 -0.00003 2.02778 A12 1.93808 0.00000 0.00000 0.00000 0.00000 1.93807 A13 1.65067 0.00000 0.00000 0.00000 0.00000 1.65067 A14 2.24993 0.00000 0.00000 -0.00005 -0.00005 2.24988 A15 2.38257 0.00000 0.00000 0.00005 0.00005 2.38262 A16 1.65067 0.00000 0.00000 0.00000 0.00000 1.65067 A17 2.24993 0.00000 0.00000 -0.00005 -0.00005 2.24988 A18 2.38257 0.00000 0.00000 0.00005 0.00005 2.38262 A19 1.94106 0.00000 0.00000 -0.00002 -0.00002 1.94104 A20 1.93957 0.00000 0.00000 -0.00001 -0.00001 1.93956 A21 1.95398 0.00000 0.00000 -0.00002 -0.00002 1.95396 A22 1.88042 0.00000 0.00000 0.00000 0.00000 1.88042 A23 1.87559 0.00000 0.00000 0.00001 0.00001 1.87560 A24 1.86957 0.00000 0.00000 0.00004 0.00004 1.86961 A25 1.94107 0.00000 0.00000 -0.00003 -0.00003 1.94104 A26 1.93956 0.00000 0.00000 0.00000 0.00000 1.93956 A27 1.95399 0.00000 0.00000 -0.00003 -0.00003 1.95396 A28 1.88043 0.00000 0.00000 0.00000 0.00000 1.88042 A29 1.87559 0.00000 0.00000 0.00001 0.00001 1.87560 A30 1.86956 0.00000 0.00000 0.00005 0.00005 1.86961 D1 0.02303 0.00000 0.00000 -0.00003 -0.00003 0.02300 D2 -1.95316 0.00000 0.00000 -0.00007 -0.00007 -1.95322 D3 2.06444 0.00000 0.00000 -0.00007 -0.00007 2.06437 D4 -1.95315 0.00000 0.00000 -0.00007 -0.00007 -1.95322 D5 2.35385 0.00000 0.00000 -0.00010 -0.00010 2.35374 D6 0.08826 0.00000 0.00000 -0.00011 -0.00011 0.08815 D7 2.06444 0.00000 0.00000 -0.00007 -0.00007 2.06437 D8 0.08825 0.00000 0.00000 -0.00010 -0.00010 0.08815 D9 -2.17733 0.00000 0.00000 -0.00011 -0.00011 -2.17744 D10 -0.02626 0.00000 0.00000 0.00003 0.00003 -0.02623 D11 3.11069 0.00000 0.00000 -0.00008 -0.00008 3.11062 D12 1.94539 0.00000 0.00000 0.00010 0.00010 1.94549 D13 -1.20085 0.00000 0.00000 -0.00001 -0.00001 -1.20086 D14 -2.06524 0.00000 0.00000 0.00010 0.00010 -2.06514 D15 1.07171 0.00000 0.00000 -0.00001 -0.00001 1.07170 D16 1.20001 0.00000 0.00000 -0.00104 -0.00104 1.19897 D17 -2.98829 0.00000 0.00000 -0.00106 -0.00106 -2.98935 D18 -0.89851 0.00000 0.00000 -0.00101 -0.00101 -0.89952 D19 2.91217 0.00000 0.00000 -0.00109 -0.00109 2.91109 D20 -1.27613 0.00000 0.00000 -0.00111 -0.00111 -1.27724 D21 0.81366 0.00000 0.00000 -0.00106 -0.00106 0.81260 D22 -1.08102 0.00000 0.00000 -0.00107 -0.00107 -1.08209 D23 1.01387 0.00000 0.00000 -0.00109 -0.00109 1.01277 D24 3.10365 0.00000 0.00000 -0.00104 -0.00104 3.10261 D25 -0.02626 0.00000 0.00000 0.00003 0.00003 -0.02623 D26 3.11064 0.00000 0.00000 -0.00002 -0.00002 3.11062 D27 1.94539 0.00000 0.00000 0.00009 0.00009 1.94549 D28 -1.20089 0.00000 0.00000 0.00004 0.00004 -1.20086 D29 -2.06523 0.00000 0.00000 0.00008 0.00008 -2.06514 D30 1.07167 0.00000 0.00000 0.00003 0.00003 1.07170 D31 1.19954 0.00000 0.00000 -0.00057 -0.00057 1.19897 D32 -2.98877 0.00000 0.00000 -0.00059 -0.00059 -2.98935 D33 -0.89896 0.00000 0.00000 -0.00055 -0.00055 -0.89952 D34 2.91170 0.00000 0.00000 -0.00062 -0.00062 2.91109 D35 -1.27661 0.00000 0.00000 -0.00063 -0.00063 -1.27724 D36 0.81319 0.00000 0.00000 -0.00060 -0.00060 0.81260 D37 -1.08148 0.00000 0.00000 -0.00061 -0.00061 -1.08209 D38 1.01340 0.00000 0.00000 -0.00062 -0.00062 1.01277 D39 3.10320 0.00000 0.00000 -0.00059 -0.00059 3.10261 D40 0.02723 0.00000 0.00000 -0.00003 -0.00003 0.02720 D41 -3.10912 0.00000 0.00000 0.00009 0.00009 -3.10903 D42 -3.10905 0.00000 0.00000 0.00003 0.00003 -3.10903 D43 0.03778 0.00000 0.00000 0.00015 0.00015 0.03794 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001740 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-8.424934D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1048 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5304 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5135 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3422 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0614 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0614 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0966 -DE/DX = 0.0 ! ! R13 R(9,12) 1.097 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0962 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0966 -DE/DX = 0.0 ! ! R16 R(13,16) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.4048 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.8991 -DE/DX = 0.0 ! ! A3 A(2,1,13) 116.0407 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.16 -DE/DX = 0.0 ! ! A5 A(4,1,13) 116.1844 -DE/DX = 0.0 ! ! A6 A(5,1,13) 111.0437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.4048 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.8995 -DE/DX = 0.0 ! ! A9 A(1,2,9) 116.0398 -DE/DX = 0.0 ! ! A10 A(3,2,6) 113.16 -DE/DX = 0.0 ! ! A11 A(3,2,9) 116.1849 -DE/DX = 0.0 ! ! A12 A(6,2,9) 111.0437 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.5764 -DE/DX = 0.0 ! ! A14 A(2,3,7) 128.9115 -DE/DX = 0.0 ! ! A15 A(4,3,7) 136.5114 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.5763 -DE/DX = 0.0 ! ! A17 A(1,4,8) 128.9117 -DE/DX = 0.0 ! ! A18 A(3,4,8) 136.5113 -DE/DX = 0.0 ! ! A19 A(2,9,10) 111.2148 -DE/DX = 0.0 ! ! A20 A(2,9,11) 111.1291 -DE/DX = 0.0 ! ! A21 A(2,9,12) 111.9549 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.7401 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.4633 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.1182 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.2153 -DE/DX = 0.0 ! ! A26 A(1,13,15) 111.1284 -DE/DX = 0.0 ! ! A27 A(1,13,16) 111.9552 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7405 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4632 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1178 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 1.3195 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -111.9076 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) 118.2839 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -111.9075 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 134.8655 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 5.0569 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 118.2835 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) 5.0565 -DE/DX = 0.0 ! ! D9 D(13,1,2,9) -124.7521 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -1.5045 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) 178.2296 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) 111.4624 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) -68.8035 -DE/DX = 0.0 ! ! D14 D(13,1,4,3) -118.3296 -DE/DX = 0.0 ! ! D15 D(13,1,4,8) 61.4045 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) 68.7555 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -171.2165 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) -51.4806 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) 166.8553 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) -73.1167 -DE/DX = 0.0 ! ! D21 D(4,1,13,16) 46.6192 -DE/DX = 0.0 ! ! D22 D(5,1,13,14) -61.9377 -DE/DX = 0.0 ! ! D23 D(5,1,13,15) 58.0903 -DE/DX = 0.0 ! ! D24 D(5,1,13,16) 177.8262 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -1.5045 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 178.2264 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 111.4629 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -68.8062 -DE/DX = 0.0 ! ! D29 D(9,2,3,4) -118.3287 -DE/DX = 0.0 ! ! D30 D(9,2,3,7) 61.4022 -DE/DX = 0.0 ! ! D31 D(1,2,9,10) 68.7287 -DE/DX = 0.0 ! ! D32 D(1,2,9,11) -171.2436 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) -51.5069 -DE/DX = 0.0 ! ! D34 D(3,2,9,10) 166.8282 -DE/DX = 0.0 ! ! D35 D(3,2,9,11) -73.1441 -DE/DX = 0.0 ! ! D36 D(3,2,9,12) 46.5926 -DE/DX = 0.0 ! ! D37 D(6,2,9,10) -61.9643 -DE/DX = 0.0 ! ! D38 D(6,2,9,11) 58.0633 -DE/DX = 0.0 ! ! D39 D(6,2,9,12) 177.8001 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) 1.5601 -DE/DX = 0.0 ! ! D41 D(2,3,4,8) -178.1393 -DE/DX = 0.0 ! ! D42 D(7,3,4,1) -178.1357 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:06:21 2018.