Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5140. 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 13-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -0.36011 0.06925 0. C -0.36846 -1.28741 -0.00087 H 0.10214 0.64169 0.79398 H -0.57294 0.6433 -0.89349 H -0.58942 -1.85773 -0.89458 H 0.08601 -1.86642 0.79289 C -3.11082 0.12772 -0.04075 C -3.12071 -1.3118 -0.04088 H -3.67878 0.62587 -0.82668 H -3.69546 -1.80192 -0.82688 C -2.29636 -2.02457 0.76802 H -1.90181 -1.63458 1.70041 C -2.27656 0.82909 0.76803 H -1.88864 0.43481 1.7014 H -2.19149 -3.09737 0.67498 H -2.15741 1.90051 0.6747 Add virtual bond connecting atoms C11 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and C1 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.3162 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.083 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.2026 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.3165 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.1975 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4396 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.3572 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.3572 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.085 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0849 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.1345 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8869 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.8913 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 98.8723 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 114.1234 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 86.1745 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 70.0961 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 86.2023 calculate D2E/DX2 analytically ! ! A9 A(4,1,14) 113.1189 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 121.8978 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 122.1276 calculate D2E/DX2 analytically ! ! A12 A(1,2,11) 109.8666 calculate D2E/DX2 analytically ! ! A13 A(1,2,12) 98.828 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 114.1479 calculate D2E/DX2 analytically ! ! A15 A(5,2,11) 86.1722 calculate D2E/DX2 analytically ! ! A16 A(5,2,12) 113.0853 calculate D2E/DX2 analytically ! ! A17 A(6,2,11) 86.1292 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.9552 calculate D2E/DX2 analytically ! ! A19 A(8,7,13) 121.4016 calculate D2E/DX2 analytically ! ! A20 A(9,7,13) 120.9129 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 116.9544 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 121.3956 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 120.9217 calculate D2E/DX2 analytically ! ! A24 A(2,11,8) 98.5011 calculate D2E/DX2 analytically ! ! A25 A(2,11,15) 102.533 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 122.9781 calculate D2E/DX2 analytically ! ! A27 A(8,11,15) 121.896 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 113.2705 calculate D2E/DX2 analytically ! ! A29 A(6,12,11) 86.3376 calculate D2E/DX2 analytically ! ! A30 A(1,13,7) 98.5655 calculate D2E/DX2 analytically ! ! A31 A(1,13,16) 102.4714 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 123.0001 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 121.8685 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 113.2453 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -163.6517 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0538 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) 98.2261 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) 72.0125 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -0.0736 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 163.6319 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,11) -98.1958 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) -124.4094 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) 98.0985 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,6) -98.196 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,11) -0.0237 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,12) -26.2373 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,5) 124.3383 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,6) -71.9562 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,11) 26.2161 calculate D2E/DX2 analytically ! ! D16 D(14,1,2,12) 0.0025 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,7) -52.0686 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) -177.5291 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,7) -174.9379 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,16) 59.6015 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,7) 70.5455 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,16) -54.915 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,8) 52.1067 calculate D2E/DX2 analytically ! ! D24 D(1,2,11,15) 177.5937 calculate D2E/DX2 analytically ! ! D25 D(5,2,11,8) -70.5036 calculate D2E/DX2 analytically ! ! D26 D(5,2,11,15) 54.9833 calculate D2E/DX2 analytically ! ! D27 D(6,2,11,8) 174.9473 calculate D2E/DX2 analytically ! ! D28 D(6,2,11,15) -59.5657 calculate D2E/DX2 analytically ! ! D29 D(11,6,12,2) -52.7193 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,11) 170.3069 calculate D2E/DX2 analytically ! ! D32 D(13,7,8,10) -170.2923 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,11) 0.0146 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,1) 60.3905 calculate D2E/DX2 analytically ! ! D35 D(8,7,13,14) -25.7699 calculate D2E/DX2 analytically ! ! D36 D(8,7,13,16) 170.926 calculate D2E/DX2 analytically ! ! D37 D(9,7,13,1) -109.5199 calculate D2E/DX2 analytically ! ! D38 D(9,7,13,14) 164.3197 calculate D2E/DX2 analytically ! ! D39 D(9,7,13,16) 1.0157 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,2) -60.3473 calculate D2E/DX2 analytically ! ! D41 D(7,8,11,12) 25.6344 calculate D2E/DX2 analytically ! ! D42 D(7,8,11,15) -170.9238 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,2) 109.5773 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -164.441 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,15) -0.9992 calculate D2E/DX2 analytically ! ! D46 D(8,11,12,6) -118.0363 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,6) 77.2347 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360111 0.069252 0.000000 2 6 0 -0.368457 -1.287411 -0.000870 3 1 0 0.102137 0.641691 0.793981 4 1 0 -0.572938 0.643295 -0.893487 5 1 0 -0.589416 -1.857735 -0.894584 6 1 0 0.086014 -1.866419 0.792893 7 6 0 -3.110816 0.127724 -0.040753 8 6 0 -3.120712 -1.311802 -0.040881 9 1 0 -3.678784 0.625866 -0.826684 10 1 0 -3.695459 -1.801920 -0.826879 11 6 0 -2.296358 -2.024568 0.768017 12 1 0 -1.901812 -1.634581 1.700412 13 6 0 -2.276563 0.829086 0.768031 14 1 0 -1.888638 0.434806 1.701396 15 1 0 -2.191493 -3.097367 0.674983 16 1 0 -2.157415 1.900513 0.674699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356689 0.000000 3 H 1.082481 2.138850 0.000000 4 H 1.083116 2.136868 1.817492 0.000000 5 H 2.136853 1.082967 3.094613 2.501085 0.000000 6 H 2.138815 1.082522 2.508162 3.094634 1.817652 7 C 2.751628 3.086216 3.359168 2.726498 3.320923 8 C 3.087053 2.752654 3.860037 3.322724 2.726593 9 H 3.465085 3.911632 4.113656 3.106613 3.964477 10 H 3.912743 3.466403 4.797933 3.966567 3.107282 11 C 2.953470 2.202587 3.586417 3.584448 2.388666 12 H 2.858547 2.316477 3.165256 3.699045 2.916537 13 C 2.200002 2.951548 2.386211 2.386943 3.581866 14 H 2.316198 2.859142 2.197587 2.916839 3.699032 15 H 3.719817 2.656347 4.388104 4.367193 2.562592 16 H 2.653118 3.717475 2.589293 2.559369 4.364138 6 7 8 9 10 6 H 0.000000 7 C 3.858924 0.000000 8 C 3.359445 1.439560 0.000000 9 H 4.796688 1.090147 2.164137 0.000000 10 H 4.114287 2.164100 1.090111 2.427843 0.000000 11 C 2.387745 2.439224 1.357170 3.388063 2.133248 12 H 2.197451 2.756640 2.149885 3.827984 3.103606 13 C 3.584430 1.357210 2.439329 2.133222 3.388096 14 H 3.165480 2.150140 2.757567 3.103597 3.828801 15 H 2.591558 3.429088 2.136388 4.281297 2.489114 16 H 4.385969 2.136264 3.429135 2.488662 4.281159 11 12 13 14 15 11 C 0.000000 12 H 1.084950 0.000000 13 C 2.853723 2.660719 0.000000 14 H 2.661945 2.069429 1.084948 0.000000 15 H 1.081919 1.809741 3.928477 3.690730 0.000000 16 H 3.928648 3.689757 1.082064 1.809598 4.997996 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 1.502627 0.669211 -0.252565 2 6 0 1.494280 -0.687452 -0.253435 3 1 0 1.964875 1.241650 0.541416 4 1 0 1.289800 1.243254 -1.146052 5 1 0 1.273320 -1.257776 -1.147149 6 1 0 1.948750 -1.266460 0.540328 7 6 0 -1.248078 0.727685 -0.293318 8 6 0 -1.257975 -0.711841 -0.293446 9 1 0 -1.816046 1.225827 -1.079249 10 1 0 -1.832723 -1.201958 -1.079444 11 6 0 -0.433622 -1.424608 0.515452 12 1 0 -0.039076 -1.034621 1.447847 13 6 0 -0.413825 1.429046 0.515466 14 1 0 -0.025900 1.034766 1.448831 15 1 0 -0.328758 -2.497407 0.422418 16 1 0 -0.294676 2.500473 0.422134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3398785 3.7738173 2.4040114 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.839552744546 1.264625454539 -0.477278845076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.823779143936 -1.299096058106 -0.478922906812 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 H3 Shell 3 S 6 bf 9 - 9 3.713075691256 2.346377729168 1.023127799638 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 H4 Shell 4 S 6 bf 10 - 10 2.437368824399 2.349409818366 -2.165724578370 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 H5 Shell 5 S 6 bf 11 - 11 2.406226329139 -2.376851908124 -2.167797607938 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 12 - 12 3.682604038615 -2.393263258852 1.021071777606 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 C7 Shell 7 SP 6 bf 13 - 16 -2.358526293926 1.375125467214 -0.554290854170 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 C8 Shell 8 SP 6 bf 17 - 20 -2.377229088919 -1.345184419756 -0.554532739115 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 H9 Shell 9 S 6 bf 21 - 21 -3.431829551521 2.316478237324 -2.039485203515 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 H10 Shell 10 S 6 bf 22 - 22 -3.463344217753 -2.271372388007 -2.039853700111 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 C11 Shell 11 SP 6 bf 23 - 26 -0.819426814924 -2.692118139228 0.974062950324 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 H12 Shell 12 S 6 bf 27 - 27 -0.073842368613 -1.955150079869 2.736034147996 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 -0.782015592196 2.700506370385 0.974089406490 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 -0.048944147741 1.955424594184 2.737893638511 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 -0.621262223064 -4.719414595303 0.798254169277 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 -0.556856965818 4.725209800831 0.797717487056 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 143.6489397327 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) = 0.108584796432 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0052 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 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= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.44D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.66D-05 Max=6.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.82D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.51D-08 Max=8.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.55D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=9.76D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.05879 -0.95769 -0.93326 -0.80524 -0.75249 Alpha occ. eigenvalues -- -0.66025 -0.62067 -0.58875 -0.53653 -0.51506 Alpha occ. eigenvalues -- -0.50739 -0.46087 -0.45553 -0.43928 -0.42890 Alpha occ. eigenvalues -- -0.33505 -0.33324 Alpha virt. eigenvalues -- 0.01647 0.03786 0.09270 0.17696 0.19507 Alpha virt. eigenvalues -- 0.20990 0.21525 0.21691 0.21984 0.22188 Alpha virt. eigenvalues -- 0.22883 0.23612 0.23710 0.23880 0.24630 Alpha virt. eigenvalues -- 0.24637 0.24903 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05879 -0.95769 -0.93326 -0.80524 -0.75249 1 1 C 1S 0.27631 0.51293 0.10200 -0.11686 0.40887 2 1PX -0.04443 0.03487 -0.02849 -0.04584 0.02643 3 1PY -0.06496 -0.15247 0.07695 0.07917 0.28790 4 1PZ 0.01236 -0.00250 0.00923 0.05741 0.00149 5 2 C 1S 0.27607 0.51233 -0.10513 -0.11785 -0.40879 6 1PX -0.04355 0.03682 0.02904 -0.04674 -0.02248 7 1PY 0.06566 0.15246 0.07551 -0.07795 0.28820 8 1PZ 0.01243 -0.00234 -0.00911 0.05727 -0.00129 9 3 H 1S 0.11418 0.20723 0.07188 -0.00894 0.29308 10 4 H 1S 0.11923 0.19398 0.07489 -0.05098 0.27532 11 5 H 1S 0.11911 0.19356 -0.07603 -0.05161 -0.27530 12 6 H 1S 0.11405 0.20678 -0.07313 -0.00960 -0.29301 13 7 C 1S 0.41827 -0.29389 0.30084 -0.27923 -0.17418 14 1PX 0.08793 0.01111 0.08471 0.14934 0.01815 15 1PY -0.05902 0.05806 0.20685 0.20308 -0.11147 16 1PZ 0.06354 -0.01653 0.07034 0.18320 -0.00688 17 8 C 1S 0.41811 -0.29549 -0.29969 -0.27875 0.17476 18 1PX 0.08863 0.00981 -0.08195 0.14658 -0.02020 19 1PY 0.05793 -0.05710 0.20814 -0.20545 -0.11082 20 1PZ 0.06352 -0.01692 -0.07028 0.18325 0.00616 21 9 H 1S 0.13879 -0.11899 0.13683 -0.19372 -0.11200 22 10 H 1S 0.13872 -0.11970 -0.13632 -0.19348 0.11263 23 11 C 1S 0.35180 -0.10829 -0.47046 0.36186 0.02985 24 1PX -0.03972 0.10867 0.05853 0.06950 -0.15453 25 1PY 0.10018 -0.04309 0.00240 -0.08687 0.02673 26 1PZ -0.06139 0.04165 0.06585 0.12241 -0.06113 27 12 H 1S 0.16353 -0.01046 -0.17160 0.23431 -0.04908 28 13 C 1S 0.35222 -0.10557 0.47093 0.36147 -0.03069 29 1PX -0.04104 0.10920 -0.05907 0.07087 0.15500 30 1PY -0.09957 0.04159 0.00320 0.08598 0.02478 31 1PZ -0.06144 0.04122 -0.06597 0.12264 0.06068 32 14 H 1S 0.16362 -0.00949 0.17162 0.23433 0.04833 33 15 H 1S 0.12119 -0.02456 -0.22133 0.21523 -0.01347 34 16 H 1S 0.12141 -0.02327 0.22151 0.21504 0.01320 6 7 8 9 10 O O O O O Eigenvalues -- -0.66025 -0.62067 -0.58875 -0.53653 -0.51506 1 1 C 1S 0.14539 0.01507 -0.00420 -0.02417 0.01204 2 1PX 0.02448 0.00417 0.18971 -0.12255 -0.09330 3 1PY 0.09868 0.07457 0.04285 0.21183 -0.55975 4 1PZ -0.04255 -0.13479 0.43531 -0.21049 -0.04525 5 2 C 1S -0.14529 0.01556 -0.00413 -0.02413 0.01174 6 1PX -0.02305 0.00332 0.18915 -0.12533 -0.08614 7 1PY 0.09924 -0.07476 -0.04576 -0.21005 0.56099 8 1PZ 0.04222 -0.13482 0.43523 -0.21098 -0.04514 9 3 H 1S 0.07796 -0.02802 0.28158 -0.06032 -0.26116 10 4 H 1S 0.12321 0.11266 -0.24439 0.20148 -0.17490 11 5 H 1S -0.12306 0.11290 -0.24434 0.20171 -0.17465 12 6 H 1S -0.07816 -0.02767 0.28163 -0.06048 -0.26152 13 7 C 1S 0.27851 -0.00404 0.02434 -0.01661 -0.01459 14 1PX -0.06913 -0.12277 -0.19532 -0.16298 -0.14038 15 1PY 0.15781 0.30534 -0.03729 -0.28134 0.01067 16 1PZ -0.12080 -0.22980 -0.14333 -0.18551 -0.05815 17 8 C 1S -0.27848 -0.00389 0.02403 -0.01659 -0.01537 18 1PX 0.07139 -0.12699 -0.19458 -0.15885 -0.14272 19 1PY 0.15674 -0.30366 0.04017 0.28361 -0.00890 20 1PZ 0.12068 -0.22990 -0.14325 -0.18524 -0.06139 21 9 H 1S 0.25541 0.23906 0.14028 0.06038 0.08258 22 10 H 1S -0.25535 0.23920 0.13997 0.06018 0.08475 23 11 C 1S 0.24299 0.06145 -0.00819 -0.00392 0.03384 24 1PX 0.15668 -0.02873 0.08280 0.25578 0.01441 25 1PY -0.12213 -0.35116 -0.10226 -0.04982 -0.06456 26 1PZ 0.25198 -0.15386 0.14847 0.28928 0.16277 27 12 H 1S 0.24328 -0.15221 0.10062 0.23172 0.10752 28 13 C 1S -0.24299 0.06149 -0.00835 -0.00409 0.03463 29 1PX -0.15815 -0.02388 0.08393 0.25636 0.01399 30 1PY -0.11985 0.35153 0.10094 0.04690 0.05726 31 1PZ -0.25235 -0.15386 0.14859 0.28917 0.16435 32 14 H 1S -0.24362 -0.15205 0.10065 0.23145 0.11028 33 15 H 1S 0.19276 0.26345 0.06234 0.04093 0.04984 34 16 H 1S -0.19254 0.26354 0.06207 0.04116 0.04482 11 12 13 14 15 O O O O O Eigenvalues -- -0.50739 -0.46087 -0.45553 -0.43928 -0.42890 1 1 C 1S -0.01497 -0.00436 -0.01993 0.00583 -0.00381 2 1PX 0.00373 0.09684 -0.30335 0.14604 -0.16934 3 1PY -0.00580 -0.00534 -0.05445 -0.06658 -0.00185 4 1PZ -0.03447 0.24219 0.18752 -0.03295 -0.39504 5 2 C 1S 0.01510 0.00471 -0.01989 0.00606 0.00378 6 1PX -0.00493 -0.09265 -0.30371 0.14727 0.16859 7 1PY 0.00268 -0.00481 0.05789 0.06470 -0.00477 8 1PZ 0.03415 -0.24493 0.18355 -0.03185 0.39512 9 3 H 1S -0.02543 0.18042 -0.02324 0.00143 -0.30097 10 4 H 1S 0.01914 -0.18276 -0.08927 -0.02606 0.29186 11 5 H 1S -0.02199 0.18415 -0.08606 -0.02679 -0.29166 12 6 H 1S 0.02168 -0.18007 -0.02587 0.00224 0.30094 13 7 C 1S -0.05638 0.07516 -0.02214 0.05027 0.02042 14 1PX -0.15906 -0.24543 0.32099 -0.01003 -0.11316 15 1PY 0.01228 0.02194 -0.12879 -0.41676 -0.00803 16 1PZ -0.22455 -0.21149 -0.28293 0.16879 -0.12711 17 8 C 1S 0.05611 -0.07475 -0.02308 0.05028 -0.02056 18 1PX 0.15716 0.24140 0.32590 -0.00408 0.11346 19 1PY 0.00949 0.01684 0.12456 0.41678 -0.01021 20 1PZ 0.22382 0.21558 -0.27981 0.16903 0.12633 21 9 H 1S 0.15275 0.27906 -0.03324 -0.22901 0.14133 22 10 H 1S -0.15148 -0.27874 -0.03705 -0.22921 -0.14090 23 11 C 1S 0.05139 0.04326 0.00072 0.00685 0.00153 24 1PX -0.07716 -0.12813 0.30367 -0.04901 -0.10984 25 1PY 0.48574 -0.05834 -0.02260 -0.32435 -0.07040 26 1PZ 0.08521 -0.30848 -0.24252 -0.05865 -0.20224 27 12 H 1S 0.16702 -0.22935 -0.07473 -0.17338 -0.16780 28 13 C 1S -0.05092 -0.04331 0.00032 0.00690 -0.00157 29 1PX 0.08382 0.12273 0.30621 -0.04439 0.10936 30 1PY 0.48540 -0.06014 0.01746 0.32504 -0.07265 31 1PZ -0.08314 0.31166 -0.23860 -0.05834 0.20221 32 14 H 1S -0.16551 0.23013 -0.07189 -0.17293 0.16825 33 15 H 1S -0.34068 0.08211 0.05844 0.27202 0.06336 34 16 H 1S 0.34131 -0.08291 0.05732 0.27213 -0.06403 16 17 18 19 20 O O V V V Eigenvalues -- -0.33505 -0.33324 0.01647 0.03786 0.09270 1 1 C 1S -0.05973 -0.04362 -0.02772 -0.04783 0.04230 2 1PX 0.53157 -0.10579 0.13667 0.53214 -0.33868 3 1PY -0.08413 -0.03699 -0.02800 -0.05313 0.03864 4 1PZ -0.20557 0.06999 -0.05830 -0.21060 0.13946 5 2 C 1S -0.06524 0.03422 -0.02811 0.04721 -0.04198 6 1PX 0.51125 0.18369 0.14289 -0.53158 0.33853 7 1PY 0.08244 -0.02637 0.02674 -0.04622 0.03435 8 1PZ -0.19299 -0.09994 -0.06068 0.21014 -0.13929 9 3 H 1S -0.01441 -0.03365 -0.03902 0.03486 0.00351 10 4 H 1S -0.02342 -0.06708 -0.03280 0.02611 0.00179 11 5 H 1S -0.03315 0.06268 -0.03236 -0.02623 -0.00173 12 6 H 1S -0.01932 0.03103 -0.03856 -0.03508 -0.00335 13 7 C 1S -0.00571 -0.00082 0.00576 -0.01566 -0.05099 14 1PX 0.27805 0.28675 -0.28637 0.30484 0.33029 15 1PY -0.00665 -0.03666 0.04938 -0.00424 -0.00218 16 1PZ -0.22677 -0.28770 0.24114 -0.24149 -0.29613 17 8 C 1S -0.00573 -0.00005 0.00563 0.01570 0.05096 18 1PX 0.31744 -0.24316 -0.28456 -0.30755 -0.33014 19 1PY 0.00768 -0.03196 -0.04551 -0.00050 0.00243 20 1PZ -0.26687 0.25103 0.23923 0.24379 0.29586 21 9 H 1S 0.01105 0.04325 0.02504 0.00792 0.00432 22 10 H 1S 0.01740 -0.04105 0.02502 -0.00767 -0.00448 23 11 C 1S 0.05357 -0.03976 0.05564 -0.01329 0.03485 24 1PX 0.13262 -0.45608 0.47276 0.08129 0.34329 25 1PY 0.07059 -0.12916 0.11624 0.00728 0.07942 26 1PZ -0.01762 0.28347 -0.30028 -0.06048 -0.19299 27 12 H 1S 0.08906 -0.00811 -0.01320 -0.05786 -0.01307 28 13 C 1S 0.04723 0.04758 0.05583 0.01377 -0.03520 29 1PX 0.06242 0.46840 0.47161 -0.07637 -0.34313 30 1PY -0.05132 -0.14468 -0.12283 0.00721 0.08443 31 1PZ 0.02488 -0.28223 -0.30017 0.05724 0.19315 32 14 H 1S 0.08706 0.02119 -0.01394 0.05800 0.01318 33 15 H 1S -0.02052 0.03074 -0.00600 -0.00004 0.01815 34 16 H 1S -0.01556 -0.03350 -0.00605 0.00015 -0.01822 21 22 23 24 25 V V V V V Eigenvalues -- 0.17696 0.19507 0.20990 0.21525 0.21691 1 1 C 1S -0.00520 0.00799 -0.02481 -0.11531 -0.01830 2 1PX -0.00041 -0.00542 -0.16571 0.06566 0.00833 3 1PY 0.00723 0.00590 -0.01902 0.60540 -0.01696 4 1PZ -0.00082 -0.00447 -0.39888 -0.01168 0.05508 5 2 C 1S 0.00526 0.00799 -0.02449 0.11574 -0.01798 6 1PX 0.00052 -0.00545 -0.16545 -0.05731 0.00873 7 1PY 0.00720 -0.00580 0.02384 0.60583 0.01670 8 1PZ 0.00084 -0.00445 -0.39798 0.01385 0.05500 9 3 H 1S -0.00403 0.00212 0.41170 -0.23161 -0.03662 10 4 H 1S -0.00006 -0.01415 -0.36679 -0.21942 0.07463 11 5 H 1S 0.00001 -0.01415 -0.36522 0.22050 0.07429 12 6 H 1S 0.00396 0.00215 0.41209 0.22969 -0.03686 13 7 C 1S -0.20753 0.02219 0.03537 -0.02461 0.24605 14 1PX 0.02562 0.27161 0.01053 0.02563 0.10906 15 1PY 0.58148 0.02933 0.02378 -0.01451 0.14514 16 1PZ 0.02641 0.29582 0.01185 0.01450 0.11075 17 8 C 1S 0.20772 0.02213 0.03514 0.02474 0.24321 18 1PX -0.01749 0.27090 0.01019 -0.02582 0.10758 19 1PY 0.58169 -0.03315 -0.02413 -0.01418 -0.14814 20 1PZ -0.02619 0.29583 0.01183 -0.01458 0.11141 21 9 H 1S -0.08370 0.35068 -0.02112 0.05207 -0.11380 22 10 H 1S 0.08366 0.35056 -0.02107 -0.05222 -0.11149 23 11 C 1S 0.01436 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-0.01865 27 12 H 1S -0.21490 -0.28635 -0.33417 0.02027 0.03341 28 13 C 1S 0.19658 -0.14709 0.41770 0.19821 0.06133 29 1PX -0.25166 -0.01651 0.05337 0.04163 0.00338 30 1PY -0.07839 0.14956 0.10799 0.36679 0.05323 31 1PZ -0.34900 -0.11320 0.13259 -0.02173 0.01820 32 14 H 1S 0.21438 0.28509 -0.33497 -0.01754 -0.03227 33 15 H 1S 0.08999 0.04167 -0.36709 0.44847 0.06939 34 16 H 1S -0.09038 -0.03938 -0.36960 -0.44729 -0.06818 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24630 0.24637 0.24903 1 1 C 1S -0.03525 -0.21484 -0.31338 -0.07683 2 1PX -0.00109 0.15062 -0.08185 0.00295 3 1PY -0.02599 -0.06198 -0.27600 -0.01427 4 1PZ 0.00019 0.44289 -0.09231 -0.00634 5 2 C 1S -0.03568 0.00826 -0.38051 0.07843 6 1PX -0.00087 -0.16996 0.01746 -0.00297 7 1PY 0.02622 0.10172 0.26466 -0.01552 8 1PZ -0.00017 -0.42183 0.16527 0.00612 9 3 H 1S 0.03381 -0.16558 0.40086 0.07270 10 4 H 1S 0.03174 0.51242 0.24023 0.05842 11 5 H 1S 0.03190 -0.29809 0.48202 -0.06011 12 6 H 1S 0.03449 0.35873 0.24535 -0.07426 13 7 C 1S -0.30748 0.01125 0.00297 0.03655 14 1PX 0.05151 -0.00385 -0.03525 -0.19240 15 1PY -0.24513 -0.00660 0.00903 0.04851 16 1PZ 0.11547 0.00191 -0.02779 -0.25932 17 8 C 1S -0.30634 -0.00786 0.00825 -0.03658 18 1PX 0.05527 -0.01601 -0.03059 0.19352 19 1PY 0.24667 -0.01021 -0.00337 0.04588 20 1PZ 0.11597 -0.01657 -0.02081 0.25977 21 9 H 1S 0.38170 -0.00852 -0.03659 -0.26039 22 10 H 1S 0.38226 -0.01261 -0.03376 0.26088 23 11 C 1S 0.10599 0.03217 0.08204 -0.32368 24 1PX -0.14596 0.00567 0.03557 -0.03784 25 1PY -0.13582 0.01588 0.01488 -0.10644 26 1PZ -0.24036 0.01499 0.04593 -0.16180 27 12 H 1S 0.17830 -0.04366 -0.10759 0.39438 28 13 C 1S 0.10401 0.01888 0.08789 0.32254 29 1PX -0.14431 0.01495 0.03277 0.03578 30 1PY 0.13441 0.00483 -0.02184 -0.10631 31 1PZ -0.24024 0.01299 0.04742 0.16136 32 14 H 1S 0.17844 -0.02334 -0.11573 -0.39291 33 15 H 1S -0.19995 -0.00533 -0.04756 0.10294 34 16 H 1S -0.19581 -0.02203 -0.04343 -0.10257 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11789 2 1PX 0.00693 1.02462 3 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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 1.04529 17 8 C 1S 0.00000 1.10218 18 1PX 0.00000 0.00000 1.00644 19 1PY 0.00000 0.00000 0.00000 0.98824 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04505 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 H 1S 0.86294 22 10 H 1S 0.00000 0.86297 23 11 C 1S 0.00000 0.00000 1.12343 24 1PX 0.00000 0.00000 0.00000 0.99607 25 1PY 0.00000 0.00000 0.00000 0.00000 1.09434 26 1PZ 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 1PZ 1.06837 27 12 H 1S 0.00000 0.84727 28 13 C 1S 0.00000 0.00000 1.12341 29 1PX 0.00000 0.00000 0.00000 0.99553 30 1PY 0.00000 0.00000 0.00000 0.00000 1.09458 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 1.06831 32 14 H 1S 0.00000 0.84731 33 15 H 1S 0.00000 0.00000 0.86198 34 16 H 1S 0.00000 0.00000 0.00000 0.86203 Gross orbital populations: 1 1 1 C 1S 1.11789 2 1PX 1.02462 3 1PY 1.02756 4 1PZ 1.11736 5 2 C 1S 1.11792 6 1PX 1.02464 7 1PY 1.02766 8 1PZ 1.11737 9 3 H 1S 0.86157 10 4 H 1S 0.85456 11 5 H 1S 0.85455 12 6 H 1S 0.86156 13 7 C 1S 1.10219 14 1PX 1.00590 15 1PY 0.98893 16 1PZ 1.04529 17 8 C 1S 1.10218 18 1PX 1.00644 19 1PY 0.98824 20 1PZ 1.04505 21 9 H 1S 0.86294 22 10 H 1S 0.86297 23 11 C 1S 1.12343 24 1PX 0.99607 25 1PY 1.09434 26 1PZ 1.06837 27 12 H 1S 0.84727 28 13 C 1S 1.12341 29 1PX 0.99553 30 1PY 1.09458 31 1PZ 1.06831 32 14 H 1S 0.84731 33 15 H 1S 0.86198 34 16 H 1S 0.86203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287582 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861571 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861559 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.142313 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.141918 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862940 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847270 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 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.281831 0.000000 0.000000 0.000000 14 H 0.000000 0.847305 0.000000 0.000000 15 H 0.000000 0.000000 0.861979 0.000000 16 H 0.000000 0.000000 0.000000 0.862028 Mulliken charges: 1 1 C -0.287422 2 C -0.287582 3 H 0.138429 4 H 0.145438 5 H 0.145451 6 H 0.138441 7 C -0.142313 8 C -0.141918 9 H 0.137060 10 H 0.137034 11 C -0.282204 12 H 0.152730 13 C -0.281831 14 H 0.152695 15 H 0.138021 16 H 0.137972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003555 2 C -0.003690 7 C -0.005253 8 C -0.004884 11 C 0.008547 13 C 0.008835 APT charges: 1 1 C -0.287422 2 C -0.287582 3 H 0.138429 4 H 0.145438 5 H 0.145451 6 H 0.138441 7 C -0.142313 8 C -0.141918 9 H 0.137060 10 H 0.137034 11 C -0.282204 12 H 0.152730 13 C -0.281831 14 H 0.152695 15 H 0.138021 16 H 0.137972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003555 2 C -0.003690 7 C -0.005253 8 C -0.004884 11 C 0.008547 13 C 0.008835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3224 Y= 0.0003 Z= 0.1333 Tot= 0.3488 N-N= 1.436489397327D+02 E-N=-2.452779170621D+02 KE=-2.102481513277D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058790 -1.073883 2 O -0.957686 -0.974516 3 O -0.933255 -0.943642 4 O -0.805239 -0.816555 5 O -0.752494 -0.778582 6 O -0.660247 -0.681555 7 O -0.620671 -0.612329 8 O -0.588749 -0.586172 9 O -0.536532 -0.502166 10 O -0.515064 -0.490756 11 O -0.507389 -0.505124 12 O -0.460871 -0.479734 13 O -0.455528 -0.447644 14 O -0.439280 -0.447039 15 O -0.428904 -0.459584 16 O -0.335046 -0.355399 17 O -0.333244 -0.357725 18 V 0.016473 -0.262465 19 V 0.037863 -0.252335 20 V 0.092702 -0.219714 21 V 0.176955 -0.175570 22 V 0.195070 -0.200827 23 V 0.209904 -0.237645 24 V 0.215249 -0.160563 25 V 0.216914 -0.197521 26 V 0.219838 -0.165764 27 V 0.221884 -0.242193 28 V 0.228827 -0.244890 29 V 0.236124 -0.196187 30 V 0.237103 -0.235486 31 V 0.238799 -0.203408 32 V 0.246302 -0.202545 33 V 0.246367 -0.225030 34 V 0.249032 -0.209108 Total kinetic energy from orbitals=-2.102481513277D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.986 0.097 56.967 12.465 -0.083 25.953 Calling FoFJK, ICntrl= 100147 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 0.017658660 -0.006875431 -0.007131180 2 6 0.017653540 0.006659522 -0.006979702 3 1 0.000017501 -0.000031171 0.000032245 4 1 -0.000021733 -0.000051857 0.000014096 5 1 -0.000024649 0.000016723 -0.000006067 6 1 -0.000008911 0.000026544 -0.000012710 7 6 -0.000008049 -0.000022063 -0.000014654 8 6 0.000026863 -0.000002730 0.000032396 9 1 0.000004908 -0.000000756 -0.000014412 10 1 -0.000015801 -0.000014290 -0.000014037 11 6 -0.017639423 -0.006759110 0.007019948 12 1 -0.000002989 0.000001615 0.000005067 13 6 -0.017661542 0.007141964 0.007097636 14 1 0.000016060 -0.000062737 -0.000020448 15 1 0.000006873 0.000006457 -0.000007954 16 1 -0.000001308 -0.000032679 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.017661542 RMS 0.005834724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016535610 RMS 0.002509564 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01797 0.00170 0.00615 0.00857 0.01019 Eigenvalues --- 0.01175 0.01341 0.01508 0.01623 0.01881 Eigenvalues --- 0.02105 0.02328 0.02536 0.02654 0.03095 Eigenvalues --- 0.03397 0.04071 0.04329 0.04604 0.05441 Eigenvalues --- 0.05856 0.06011 0.06631 0.08121 0.09242 Eigenvalues --- 0.10758 0.10971 0.12155 0.21795 0.22648 Eigenvalues --- 0.25021 0.26077 0.26444 0.27083 0.27234 Eigenvalues --- 0.27334 0.27689 0.27911 0.40357 0.60288 Eigenvalues --- 0.61735 0.69413 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D41 D38 1 -0.52697 -0.49030 -0.24566 0.21383 -0.19443 D6 D1 D44 A29 R9 1 -0.18072 0.17579 0.16675 -0.15956 -0.13813 RFO step: Lambda0=1.345238004D-02 Lambda=-3.72497444D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.02580347 RMS(Int)= 0.00145387 Iteration 2 RMS(Cart)= 0.00113667 RMS(Int)= 0.00085065 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00085064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56377 -0.00099 0.00000 0.02815 0.02795 2.59172 R2 2.04559 0.00001 0.00000 0.00073 0.00073 2.04632 R3 2.04679 -0.00003 0.00000 0.00088 0.00088 2.04767 R4 4.15740 0.01654 0.00000 -0.15111 -0.15101 4.00639 R5 4.37698 0.00343 0.00000 -0.00346 -0.00372 4.37326 R6 2.04651 0.00000 0.00000 0.00112 0.00112 2.04763 R7 2.04567 -0.00116 0.00000 0.00012 0.00019 2.04586 R8 4.16229 0.01464 0.00000 -0.15738 -0.15753 4.00475 R9 4.37751 0.00381 0.00000 -0.00982 -0.00996 4.36754 R10 4.15258 0.00185 0.00000 0.07524 0.07507 4.22765 R11 2.72037 0.00106 0.00000 -0.03275 -0.03255 2.68783 R12 2.06008 0.00001 0.00000 -0.00106 -0.00106 2.05902 R13 2.56475 0.00044 0.00000 0.02398 0.02412 2.58887 R14 2.06001 0.00002 0.00000 -0.00100 -0.00100 2.05902 R15 2.56468 0.00066 0.00000 0.02416 0.02422 2.58890 R16 2.05026 -0.00002 0.00000 0.00000 0.00057 2.05083 R17 2.04453 -0.00001 0.00000 0.00129 0.00129 2.04583 R18 2.05026 -0.00076 0.00000 -0.00001 0.00044 2.05070 R19 2.04480 -0.00003 0.00000 0.00112 0.00112 2.04593 A1 2.13165 0.00069 0.00000 -0.01350 -0.01498 2.11666 A2 2.12733 -0.00065 0.00000 -0.01717 -0.01930 2.10803 A3 1.91797 -0.00136 0.00000 0.00082 0.00048 1.91845 A4 1.72565 -0.00008 0.00000 -0.00304 -0.00194 1.72371 A5 1.99183 0.00003 0.00000 0.00085 -0.00270 1.98913 A6 1.50403 0.00024 0.00000 0.04891 0.04945 1.55348 A7 1.22341 0.00036 0.00000 0.04527 0.04515 1.26855 A8 1.50451 0.00097 0.00000 0.06337 0.06440 1.56892 A9 1.97430 -0.00015 0.00000 0.06779 0.06759 2.04189 A10 2.12752 -0.00068 0.00000 -0.01719 -0.01926 2.10825 A11 2.13153 0.00086 0.00000 -0.01287 -0.01389 2.11763 A12 1.91753 -0.00058 0.00000 0.00232 0.00209 1.91962 A13 1.72487 0.00054 0.00000 -0.00076 0.00005 1.72493 A14 1.99226 -0.00001 0.00000 0.00127 -0.00238 1.98987 A15 1.50399 0.00072 0.00000 0.06114 0.06212 1.56611 A16 1.97371 -0.00019 0.00000 0.06609 0.06597 2.03968 A17 1.50324 -0.00073 0.00000 0.04651 0.04678 1.55002 A18 2.04125 0.00012 0.00000 0.01714 0.01727 2.05852 A19 2.11886 -0.00007 0.00000 -0.01308 -0.01358 2.10528 A20 2.11033 0.00002 0.00000 -0.00765 -0.00752 2.10280 A21 2.04124 -0.00003 0.00000 0.01707 0.01722 2.05846 A22 2.11875 0.00024 0.00000 -0.01286 -0.01343 2.10532 A23 2.11048 -0.00012 0.00000 -0.00778 -0.00762 2.10286 A24 1.71917 0.00317 0.00000 0.03349 0.03385 1.75302 A25 1.78954 -0.00015 0.00000 -0.01239 -0.01263 1.77690 A26 2.14637 0.00089 0.00000 -0.00982 -0.01273 2.13365 A27 2.12749 -0.00023 0.00000 -0.01341 -0.01386 2.11362 A28 1.97694 -0.00029 0.00000 -0.00060 -0.00184 1.97510 A29 1.50688 0.00509 0.00000 -0.06363 -0.06305 1.44383 A30 1.72029 0.00319 0.00000 0.03131 0.03161 1.75190 A31 1.78846 -0.00033 0.00000 -0.01368 -0.01380 1.77467 A32 2.14676 0.00086 0.00000 -0.00979 -0.01182 2.13494 A33 2.12701 -0.00004 0.00000 -0.01212 -0.01253 2.11448 A34 1.97650 -0.00018 0.00000 -0.00130 -0.00313 1.97337 D1 -2.85626 -0.00025 0.00000 0.12908 0.12847 -2.72779 D2 0.00094 0.00047 0.00000 0.00353 0.00352 0.00446 D3 1.71437 -0.00046 0.00000 0.05812 0.05768 1.77205 D4 1.25686 -0.00003 0.00000 0.05250 0.05266 1.30952 D5 -0.00128 0.00006 0.00000 0.00001 0.00000 -0.00128 D6 2.85592 0.00078 0.00000 -0.12554 -0.12494 2.73097 D7 -1.71384 -0.00015 0.00000 -0.07095 -0.07079 -1.78463 D8 -2.17135 0.00028 0.00000 -0.07656 -0.07581 -2.24716 D9 1.71214 0.00006 0.00000 0.07276 0.07256 1.78470 D10 -1.71384 0.00079 0.00000 -0.05279 -0.05239 -1.76623 D11 -0.00041 -0.00014 0.00000 0.00180 0.00177 0.00135 D12 -0.45793 0.00028 0.00000 -0.00382 -0.00325 -0.46118 D13 2.17011 -0.00060 0.00000 0.07690 0.07623 2.24634 D14 -1.25587 0.00012 0.00000 -0.04864 -0.04872 -1.30459 D15 0.45756 -0.00081 0.00000 0.00594 0.00544 0.46300 D16 0.00004 -0.00039 0.00000 0.00033 0.00042 0.00047 D17 -0.90877 0.00153 0.00000 0.00249 0.00241 -0.90636 D18 -3.09847 0.00047 0.00000 0.00841 0.00887 -3.08960 D19 -3.05324 0.00090 0.00000 -0.00209 -0.00150 -3.05474 D20 1.04024 -0.00016 0.00000 0.00383 0.00496 1.04521 D21 1.23125 0.00100 0.00000 0.00870 0.00796 1.23921 D22 -0.95845 -0.00006 0.00000 0.01461 0.01443 -0.94402 D23 0.90943 -0.00142 0.00000 -0.00608 -0.00583 0.90361 D24 3.09959 -0.00051 0.00000 -0.01209 -0.01241 3.08718 D25 -1.23052 -0.00088 0.00000 -0.01158 -0.01075 -1.24127 D26 0.95964 0.00003 0.00000 -0.01759 -0.01734 0.94230 D27 3.05341 -0.00086 0.00000 -0.00158 -0.00157 3.05183 D28 -1.03962 0.00004 0.00000 -0.00759 -0.00816 -1.04778 D29 -0.92013 -0.00131 0.00000 0.03977 0.04118 -0.87895 D30 0.00000 0.00001 0.00000 -0.00201 -0.00197 -0.00197 D31 2.97242 0.00057 0.00000 -0.02627 -0.02629 2.94613 D32 -2.97216 -0.00046 0.00000 0.02228 0.02233 -2.94983 D33 0.00026 0.00010 0.00000 -0.00198 -0.00198 -0.00173 D34 1.05401 -0.00149 0.00000 -0.01987 -0.01935 1.03466 D35 -0.44977 0.00318 0.00000 -0.11981 -0.11942 -0.56919 D36 2.98322 0.00039 0.00000 -0.01908 -0.01893 2.96429 D37 -1.91148 -0.00199 0.00000 0.00303 0.00321 -1.90828 D38 2.86792 0.00268 0.00000 -0.09691 -0.09686 2.77106 D39 0.01773 -0.00011 0.00000 0.00382 0.00363 0.02136 D40 -1.05326 0.00112 0.00000 0.02170 0.02119 -1.03207 D41 0.44740 -0.00243 0.00000 0.12244 0.12206 0.56946 D42 -2.98318 -0.00088 0.00000 0.01821 0.01826 -2.96493 D43 1.91248 0.00171 0.00000 -0.00118 -0.00139 1.91110 D44 -2.87004 -0.00184 0.00000 0.09956 0.09948 -2.77055 D45 -0.01744 -0.00029 0.00000 -0.00466 -0.00432 -0.02175 D46 -2.06012 0.00027 0.00000 -0.08071 -0.08031 -2.14043 D47 1.34800 -0.00114 0.00000 0.01721 0.01767 1.36567 Item Value Threshold Converged? Maximum Force 0.016536 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.078804 0.001800 NO RMS Displacement 0.025969 0.001200 NO Predicted change in Energy= 5.346960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400618 0.076960 0.015939 2 6 0 -0.409297 -1.294494 0.016484 3 1 0 0.110136 0.636227 0.789857 4 1 0 -0.549951 0.632088 -0.902582 5 1 0 -0.566802 -1.848605 -0.901258 6 1 0 0.090469 -1.860309 0.792470 7 6 0 -3.123322 0.119307 -0.038572 8 6 0 -3.132734 -1.302999 -0.038816 9 1 0 -3.693607 0.633820 -0.811392 10 1 0 -3.711316 -1.809585 -0.810702 11 6 0 -2.264277 -2.006814 0.753204 12 1 0 -1.933665 -1.638997 1.719213 13 6 0 -2.246989 0.811246 0.755206 14 1 0 -1.921993 0.439773 1.721646 15 1 0 -2.149791 -3.077728 0.643341 16 1 0 -2.117061 1.880540 0.646234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371481 0.000000 3 H 1.082866 2.143735 0.000000 4 H 1.083581 2.139201 1.816612 0.000000 5 H 2.139314 1.083558 3.080991 2.480750 0.000000 6 H 2.144103 1.082621 2.496615 3.081458 1.816826 7 C 2.723579 3.060686 3.377685 2.762553 3.339565 8 C 3.061330 2.724012 3.868269 3.340871 2.761431 9 H 3.440690 3.897495 4.127040 3.144979 3.993422 10 H 3.899117 3.442803 4.811162 3.995553 3.146060 11 C 2.891176 2.119224 3.553146 3.555889 2.375647 12 H 2.862845 2.311204 3.196477 3.734474 2.962958 13 C 2.120089 2.890841 2.363867 2.379138 3.555518 14 H 2.314228 2.864177 2.244187 2.967500 3.735350 15 H 3.661324 2.569473 4.349965 4.325748 2.530293 16 H 2.568336 3.659766 2.555259 2.532449 4.324877 6 7 8 9 10 6 H 0.000000 7 C 3.864966 0.000000 8 C 3.375007 1.422336 0.000000 9 H 4.807524 1.089586 2.159333 0.000000 10 H 4.126294 2.159292 1.089584 2.443470 0.000000 11 C 2.359626 2.425955 1.369989 3.385837 2.139771 12 H 2.237174 2.756216 2.154374 3.829759 3.096710 13 C 3.549973 1.369973 2.425912 2.139723 3.386013 14 H 3.194331 2.155054 2.757240 3.097184 3.830675 15 H 2.554039 3.410835 2.140369 4.274951 2.482093 16 H 4.346094 2.140903 3.411130 2.482837 4.275668 11 12 13 14 15 11 C 0.000000 12 H 1.085250 0.000000 13 C 2.818114 2.651636 0.000000 14 H 2.653456 2.078804 1.085182 0.000000 15 H 1.082604 1.809464 3.891797 3.686115 0.000000 16 H 3.891612 3.684027 1.082657 1.808417 4.958377 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 1.461872 0.681939 -0.253667 2 6 0 1.458064 -0.689536 -0.252653 3 1 0 1.978941 1.243254 0.514554 4 1 0 1.300692 1.236247 -1.170679 5 1 0 1.292654 -1.244489 -1.168494 6 1 0 1.968158 -1.253335 0.518063 7 6 0 -1.261395 0.714620 -0.278874 8 6 0 -1.265764 -0.707709 -0.278627 9 1 0 -1.841787 1.226869 -1.045650 10 1 0 -1.850822 -1.216584 -1.044099 11 6 0 -0.386340 -1.408196 0.504190 12 1 0 -0.046655 -1.038907 1.466484 13 6 0 -0.379026 1.409909 0.505234 14 1 0 -0.042330 1.039891 1.468220 15 1 0 -0.269246 -2.478731 0.393395 16 1 0 -0.254072 2.479623 0.394577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143246 3.8623621 2.4515749 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 144.1319299316 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\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000081 -0.005485 -0.001836 Ang= 0.66 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) = 0.113015431812 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0054 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 0.005775685 0.003251016 -0.002577905 2 6 0.005406241 -0.003366551 -0.002632150 3 1 -0.000077959 0.000144580 0.000357517 4 1 -0.000560941 0.000365329 -0.000019677 5 1 -0.000427826 -0.000349574 -0.000088613 6 1 0.000235926 -0.000129929 0.000335406 7 6 -0.002000298 -0.006040088 -0.003102471 8 6 -0.001973073 0.006108856 -0.003208039 9 1 -0.000379094 -0.000102857 0.000177355 10 1 -0.000345889 0.000104031 0.000148114 11 6 -0.002580980 -0.005200212 0.004722038 12 1 -0.000270816 0.000195874 0.000555543 13 6 -0.002184300 0.005360505 0.004595258 14 1 -0.000252009 -0.000338070 0.000483310 15 1 -0.000130029 -0.000185179 0.000156768 16 1 -0.000234637 0.000182269 0.000097545 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108856 RMS 0.002552544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538050 RMS 0.001185522 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03983 0.00170 0.00627 0.00857 0.01023 Eigenvalues --- 0.01199 0.01348 0.01511 0.01624 0.01881 Eigenvalues --- 0.02104 0.02321 0.02617 0.02675 0.03096 Eigenvalues --- 0.03395 0.04073 0.04386 0.04688 0.05437 Eigenvalues --- 0.05853 0.06096 0.06614 0.08098 0.09284 Eigenvalues --- 0.10753 0.10966 0.12150 0.21768 0.22628 Eigenvalues --- 0.25006 0.26076 0.26441 0.27080 0.27231 Eigenvalues --- 0.27329 0.27688 0.27909 0.40119 0.60279 Eigenvalues --- 0.61723 0.69012 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D41 D38 1 0.54200 0.50193 0.23540 -0.20065 0.19931 D44 A29 D6 D1 R9 1 -0.16766 0.16706 0.16621 -0.16114 0.12899 RFO step: Lambda0=5.462827640D-04 Lambda=-5.09045450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01020393 RMS(Int)= 0.00021166 Iteration 2 RMS(Cart)= 0.00015014 RMS(Int)= 0.00011530 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59172 0.00554 0.00000 0.02142 0.02140 2.61313 R2 2.04632 0.00029 0.00000 0.00038 0.00038 2.04669 R3 2.04767 0.00028 0.00000 -0.00013 -0.00013 2.04755 R4 4.00639 0.00442 0.00000 -0.03998 -0.03996 3.96642 R5 4.37326 0.00150 0.00000 0.03033 0.03022 4.40348 R6 2.04763 0.00032 0.00000 -0.00005 -0.00005 2.04757 R7 2.04586 0.00016 0.00000 0.00071 0.00070 2.04656 R8 4.00475 0.00390 0.00000 -0.04012 -0.04011 3.96464 R9 4.36754 0.00140 0.00000 0.03839 0.03820 4.40575 R10 4.22765 0.00084 0.00000 0.08146 0.08154 4.30919 R11 2.68783 -0.00271 0.00000 -0.02575 -0.02573 2.66209 R12 2.05902 0.00002 0.00000 0.00022 0.00022 2.05924 R13 2.58887 0.00494 0.00000 0.01954 0.01954 2.60842 R14 2.05902 0.00003 0.00000 0.00020 0.00020 2.05921 R15 2.58890 0.00505 0.00000 0.01960 0.01962 2.60852 R16 2.05083 0.00014 0.00000 0.00059 0.00080 2.05163 R17 2.04583 0.00015 0.00000 -0.00053 -0.00053 2.04530 R18 2.05070 -0.00001 0.00000 0.00098 0.00116 2.05185 R19 2.04593 0.00014 0.00000 -0.00074 -0.00074 2.04519 A1 2.11666 0.00031 0.00000 -0.00884 -0.00893 2.10773 A2 2.10803 -0.00009 0.00000 -0.00428 -0.00445 2.10358 A3 1.91845 -0.00053 0.00000 0.00122 0.00121 1.91966 A4 1.72371 -0.00018 0.00000 -0.00140 -0.00131 1.72240 A5 1.98913 -0.00007 0.00000 0.00193 0.00170 1.99082 A6 1.55348 0.00007 0.00000 0.01643 0.01640 1.56988 A7 1.26855 0.00011 0.00000 0.01858 0.01871 1.28727 A8 1.56892 0.00011 0.00000 0.01223 0.01238 1.58130 A9 2.04189 -0.00015 0.00000 0.01094 0.01086 2.05275 A10 2.10825 -0.00011 0.00000 -0.00455 -0.00475 2.10351 A11 2.11763 0.00036 0.00000 -0.00974 -0.00989 2.10774 A12 1.91962 -0.00039 0.00000 -0.00127 -0.00129 1.91833 A13 1.72493 -0.00002 0.00000 -0.00263 -0.00249 1.72243 A14 1.98987 -0.00007 0.00000 0.00107 0.00073 1.99060 A15 1.56611 0.00011 0.00000 0.01543 0.01561 1.58172 A16 2.03968 -0.00012 0.00000 0.01304 0.01294 2.05261 A17 1.55002 -0.00018 0.00000 0.02156 0.02155 1.57156 A18 2.05852 -0.00037 0.00000 0.00846 0.00847 2.06698 A19 2.10528 0.00057 0.00000 0.00000 -0.00003 2.10525 A20 2.10280 -0.00008 0.00000 -0.00675 -0.00676 2.09604 A21 2.05846 -0.00038 0.00000 0.00853 0.00853 2.06698 A22 2.10532 0.00057 0.00000 -0.00013 -0.00015 2.10517 A23 2.10286 -0.00009 0.00000 -0.00679 -0.00680 2.09606 A24 1.75302 0.00035 0.00000 -0.00651 -0.00652 1.74650 A25 1.77690 0.00011 0.00000 0.00273 0.00267 1.77958 A26 2.13365 0.00016 0.00000 -0.00890 -0.00909 2.12456 A27 2.11362 0.00019 0.00000 -0.00530 -0.00539 2.10824 A28 1.97510 -0.00015 0.00000 0.00193 0.00154 1.97664 A29 1.44383 0.00125 0.00000 -0.03548 -0.03544 1.40839 A30 1.75190 0.00032 0.00000 -0.00641 -0.00642 1.74548 A31 1.77467 0.00019 0.00000 0.00683 0.00681 1.78148 A32 2.13494 0.00001 0.00000 -0.01013 -0.01036 2.12457 A33 2.11448 0.00021 0.00000 -0.00576 -0.00584 2.10863 A34 1.97337 0.00003 0.00000 0.00372 0.00335 1.97672 D1 -2.72779 -0.00036 0.00000 0.03389 0.03383 -2.69397 D2 0.00446 0.00015 0.00000 -0.00421 -0.00420 0.00026 D3 1.77205 -0.00017 0.00000 0.01749 0.01733 1.78937 D4 1.30952 -0.00011 0.00000 0.02175 0.02185 1.33136 D5 -0.00128 0.00005 0.00000 0.00236 0.00235 0.00107 D6 2.73097 0.00056 0.00000 -0.03575 -0.03567 2.69530 D7 -1.78463 0.00024 0.00000 -0.01404 -0.01415 -1.79877 D8 -2.24716 0.00030 0.00000 -0.00979 -0.00962 -2.25678 D9 1.78470 -0.00023 0.00000 0.01655 0.01663 1.80134 D10 -1.76623 0.00029 0.00000 -0.02156 -0.02139 -1.78762 D11 0.00135 -0.00004 0.00000 0.00014 0.00013 0.00149 D12 -0.46118 0.00002 0.00000 0.00440 0.00466 -0.45652 D13 2.24634 -0.00038 0.00000 0.01295 0.01279 2.25914 D14 -1.30459 0.00014 0.00000 -0.02515 -0.02523 -1.32982 D15 0.46300 -0.00019 0.00000 -0.00345 -0.00371 0.45929 D16 0.00047 -0.00013 0.00000 0.00081 0.00082 0.00128 D17 -0.90636 0.00066 0.00000 -0.00372 -0.00374 -0.91010 D18 -3.08960 0.00024 0.00000 0.00246 0.00256 -3.08704 D19 -3.05474 0.00041 0.00000 -0.00131 -0.00130 -3.05604 D20 1.04521 -0.00001 0.00000 0.00487 0.00500 1.05020 D21 1.23921 0.00049 0.00000 -0.00284 -0.00291 1.23630 D22 -0.94402 0.00007 0.00000 0.00334 0.00339 -0.94063 D23 0.90361 -0.00062 0.00000 0.00430 0.00431 0.90792 D24 3.08718 -0.00023 0.00000 -0.00295 -0.00305 3.08413 D25 -1.24127 -0.00045 0.00000 0.00291 0.00301 -1.23826 D26 0.94230 -0.00007 0.00000 -0.00435 -0.00435 0.93795 D27 3.05183 -0.00038 0.00000 0.00253 0.00245 3.05429 D28 -1.04778 0.00001 0.00000 -0.00472 -0.00491 -1.05269 D29 -0.87895 -0.00024 0.00000 0.01769 0.01756 -0.86138 D30 -0.00197 0.00002 0.00000 0.00311 0.00311 0.00114 D31 2.94613 0.00063 0.00000 0.01168 0.01174 2.95786 D32 -2.94983 -0.00061 0.00000 -0.00601 -0.00607 -2.95590 D33 -0.00173 0.00000 0.00000 0.00256 0.00256 0.00083 D34 1.03466 -0.00004 0.00000 0.00313 0.00313 1.03778 D35 -0.56919 0.00130 0.00000 -0.03252 -0.03251 -0.60170 D36 2.96429 0.00052 0.00000 0.00460 0.00457 2.96886 D37 -1.90828 -0.00066 0.00000 -0.00793 -0.00791 -1.91619 D38 2.77106 0.00067 0.00000 -0.04358 -0.04355 2.72751 D39 0.02136 -0.00011 0.00000 -0.00646 -0.00646 0.01489 D40 -1.03207 -0.00005 0.00000 -0.00734 -0.00736 -1.03944 D41 0.56946 -0.00114 0.00000 0.03378 0.03379 0.60325 D42 -2.96493 -0.00052 0.00000 -0.00382 -0.00380 -2.96872 D43 1.91110 0.00055 0.00000 0.00316 0.00312 1.91422 D44 -2.77055 -0.00054 0.00000 0.04429 0.04427 -2.72628 D45 -0.02175 0.00007 0.00000 0.00668 0.00669 -0.01507 D46 -2.14043 0.00051 0.00000 -0.01234 -0.01235 -2.15278 D47 1.36567 -0.00012 0.00000 0.02382 0.02386 1.38953 Item Value Threshold Converged? Maximum Force 0.005538 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.044418 0.001800 NO RMS Displacement 0.010213 0.001200 NO Predicted change in Energy= 1.805492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412742 0.081553 0.015322 2 6 0 -0.420966 -1.301229 0.016117 3 1 0 0.118317 0.632839 0.781540 4 1 0 -0.554868 0.632235 -0.906932 5 1 0 -0.568658 -1.851184 -0.905714 6 1 0 0.103266 -1.857879 0.783053 7 6 0 -3.117049 0.113173 -0.044435 8 6 0 -3.125715 -1.295520 -0.045372 9 1 0 -3.690607 0.636001 -0.809376 10 1 0 -3.704776 -1.810234 -0.811649 11 6 0 -2.253797 -2.004457 0.756246 12 1 0 -1.957170 -1.643288 1.736173 13 6 0 -2.235894 0.810319 0.757327 14 1 0 -1.941774 0.443553 1.736062 15 1 0 -2.144746 -3.075469 0.644572 16 1 0 -2.113640 1.880018 0.647340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382807 0.000000 3 H 1.083064 2.148794 0.000000 4 H 1.083515 2.146679 1.817723 0.000000 5 H 2.146647 1.083530 3.080443 2.483457 0.000000 6 H 2.148737 1.082991 2.490763 3.080561 1.817543 7 C 2.705153 3.045171 3.379332 2.752835 3.330886 8 C 3.043064 2.705454 3.863430 3.326827 2.754540 9 H 3.425192 3.889068 4.127823 3.137258 3.992736 10 H 3.885901 3.424571 4.808627 3.987060 3.137796 11 C 2.879217 2.097997 3.547237 3.550305 2.371771 12 H 2.884729 2.331421 3.224860 3.759050 2.991782 13 C 2.098941 2.881317 2.361016 2.372197 3.553728 14 H 2.330221 2.883632 2.278358 2.990740 3.759022 15 H 3.655487 2.552313 4.346465 4.322262 2.527117 16 H 2.554795 3.658404 2.560292 2.530315 4.326756 6 7 8 9 10 6 H 0.000000 7 C 3.865257 0.000000 8 C 3.380659 1.408720 0.000000 9 H 4.811314 1.089703 2.152575 0.000000 10 H 4.128744 2.152564 1.089689 2.446277 0.000000 11 C 2.361768 2.422943 1.380371 3.389338 2.145077 12 H 2.280326 2.756998 2.158783 3.831420 3.094090 13 C 3.548466 1.380315 2.422945 2.145025 3.389188 14 H 3.222888 2.158841 2.756737 3.094302 3.831261 15 H 2.560325 3.404048 2.146285 4.275355 2.480946 16 H 4.347983 2.146422 3.404143 2.481214 4.275315 11 12 13 14 15 11 C 0.000000 12 H 1.085674 0.000000 13 C 2.814833 2.656315 0.000000 14 H 2.655212 2.086897 1.085793 0.000000 15 H 1.082326 1.810503 3.888492 3.689995 0.000000 16 H 3.888528 3.691032 1.082266 1.810603 4.955585 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 1.440419 0.702682 -0.254909 2 6 0 1.452696 -0.680069 -0.253564 3 1 0 1.972316 1.262160 0.504762 4 1 0 1.279200 1.250734 -1.175589 5 1 0 1.302228 -1.232616 -1.173394 6 1 0 1.994194 -1.228506 0.507269 7 6 0 -1.264580 0.694208 -0.282526 8 6 0 -1.252380 -0.714459 -0.282899 9 1 0 -1.854869 1.208098 -1.040766 10 1 0 -1.832813 -1.238080 -1.042069 11 6 0 -0.360590 -1.409998 0.508531 12 1 0 -0.057727 -1.043981 1.484744 13 6 0 -0.384389 1.404734 0.508477 14 1 0 -0.073258 1.042859 1.483767 15 1 0 -0.237015 -2.479333 0.395919 16 1 0 -0.279314 2.476071 0.396695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4104086 3.8963708 2.4701511 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 144.2047587709 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\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000098 -0.000571 -0.005519 Ang= 0.64 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) = 0.112725682406 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0054 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 -0.003396452 0.005795076 0.001511604 2 6 -0.003642870 -0.005639260 0.001511314 3 1 0.000426502 -0.000026344 -0.000049768 4 1 0.000277487 -0.000017462 -0.000257144 5 1 0.000257513 0.000013263 -0.000260259 6 1 0.000421450 0.000003823 -0.000006143 7 6 -0.002508081 -0.003642703 -0.002397349 8 6 -0.002449818 0.003701530 -0.002390254 9 1 -0.000254040 0.000034201 0.000166069 10 1 -0.000268749 -0.000032109 0.000179336 11 6 0.006066583 -0.000830540 0.000561281 12 1 -0.000350959 0.000014454 0.000280635 13 6 0.006063392 0.000592857 0.000647176 14 1 -0.000424282 0.000048848 0.000269840 15 1 -0.000125565 -0.000107544 0.000133570 16 1 -0.000092111 0.000091913 0.000100094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066583 RMS 0.002151524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004523826 RMS 0.000868110 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07553 0.00173 0.00788 0.00913 0.01031 Eigenvalues --- 0.01303 0.01425 0.01520 0.01692 0.01920 Eigenvalues --- 0.02104 0.02379 0.02642 0.02839 0.03252 Eigenvalues --- 0.03400 0.04098 0.04408 0.04765 0.05440 Eigenvalues --- 0.05847 0.06232 0.06615 0.08090 0.09277 Eigenvalues --- 0.10755 0.10970 0.12147 0.21735 0.22604 Eigenvalues --- 0.24990 0.26076 0.26439 0.27076 0.27228 Eigenvalues --- 0.27318 0.27688 0.27906 0.39613 0.60276 Eigenvalues --- 0.61695 0.67911 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D38 D41 1 0.54193 0.49709 0.22777 0.21256 -0.19390 A29 D44 D6 D1 R11 1 0.18528 -0.18051 0.15533 -0.14627 0.13311 RFO step: Lambda0=4.220559915D-04 Lambda=-1.23508803D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542770 RMS(Int)= 0.00004631 Iteration 2 RMS(Cart)= 0.00003569 RMS(Int)= 0.00002572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00452 0.00000 -0.00267 -0.00267 2.61046 R2 2.04669 0.00016 0.00000 -0.00037 -0.00037 2.04633 R3 2.04755 0.00017 0.00000 -0.00026 -0.00026 2.04729 R4 3.96642 -0.00285 0.00000 0.03165 0.03166 3.99808 R5 4.40348 -0.00045 0.00000 0.00365 0.00363 4.40711 R6 2.04757 0.00018 0.00000 -0.00030 -0.00030 2.04727 R7 2.04656 0.00033 0.00000 -0.00017 -0.00018 2.04638 R8 3.96464 -0.00252 0.00000 0.03370 0.03372 3.99836 R9 4.40575 -0.00068 0.00000 -0.00345 -0.00348 4.40227 R10 4.30919 -0.00012 0.00000 -0.01946 -0.01947 4.28972 R11 2.66209 -0.00165 0.00000 0.00450 0.00450 2.66659 R12 2.05924 0.00003 0.00000 0.00007 0.00007 2.05931 R13 2.60842 0.00406 0.00000 -0.00175 -0.00176 2.60666 R14 2.05921 0.00003 0.00000 0.00010 0.00010 2.05932 R15 2.60852 0.00403 0.00000 -0.00194 -0.00193 2.60659 R16 2.05163 0.00021 0.00000 -0.00031 -0.00026 2.05137 R17 2.04530 0.00008 0.00000 -0.00067 -0.00067 2.04463 R18 2.05185 0.00025 0.00000 -0.00043 -0.00040 2.05145 R19 2.04519 0.00007 0.00000 -0.00058 -0.00058 2.04460 A1 2.10773 -0.00014 0.00000 0.00258 0.00254 2.11027 A2 2.10358 0.00001 0.00000 0.00250 0.00244 2.10603 A3 1.91966 0.00000 0.00000 -0.00198 -0.00198 1.91768 A4 1.72240 -0.00019 0.00000 -0.00161 -0.00159 1.72081 A5 1.99082 0.00005 0.00000 0.00213 0.00206 1.99288 A6 1.56988 0.00017 0.00000 -0.00609 -0.00609 1.56379 A7 1.28727 0.00017 0.00000 -0.00512 -0.00511 1.28216 A8 1.58130 0.00005 0.00000 -0.00903 -0.00901 1.57229 A9 2.05275 0.00021 0.00000 -0.00947 -0.00949 2.04327 A10 2.10351 0.00002 0.00000 0.00264 0.00258 2.10609 A11 2.10774 -0.00019 0.00000 0.00245 0.00241 2.11015 A12 1.91833 0.00002 0.00000 0.00027 0.00027 1.91860 A13 1.72243 -0.00018 0.00000 -0.00003 0.00002 1.72245 A14 1.99060 0.00006 0.00000 0.00285 0.00275 1.99335 A15 1.58172 0.00002 0.00000 -0.01054 -0.01050 1.57122 A16 2.05261 0.00020 0.00000 -0.01017 -0.01020 2.04241 A17 1.57156 0.00023 0.00000 -0.00864 -0.00864 1.56292 A18 2.06698 -0.00007 0.00000 -0.00212 -0.00212 2.06486 A19 2.10525 0.00008 0.00000 0.00235 0.00234 2.10758 A20 2.09604 0.00000 0.00000 0.00070 0.00070 2.09674 A21 2.06698 -0.00005 0.00000 -0.00205 -0.00206 2.06493 A22 2.10517 0.00004 0.00000 0.00239 0.00239 2.10756 A23 2.09606 0.00001 0.00000 0.00068 0.00067 2.09674 A24 1.74650 -0.00033 0.00000 -0.00198 -0.00200 1.74450 A25 1.77958 0.00009 0.00000 0.00380 0.00380 1.78337 A26 2.12456 -0.00034 0.00000 0.00149 0.00141 2.12596 A27 2.10824 0.00008 0.00000 0.00299 0.00297 2.11120 A28 1.97664 0.00005 0.00000 0.00181 0.00177 1.97840 A29 1.40839 -0.00083 0.00000 0.01617 0.01620 1.42458 A30 1.74548 -0.00028 0.00000 -0.00150 -0.00151 1.74397 A31 1.78148 0.00005 0.00000 0.00062 0.00062 1.78210 A32 2.12457 -0.00036 0.00000 0.00086 0.00082 2.12539 A33 2.10863 0.00002 0.00000 0.00262 0.00261 2.11124 A34 1.97672 0.00002 0.00000 0.00195 0.00191 1.97863 D1 -2.69397 0.00021 0.00000 -0.01988 -0.01989 -2.71386 D2 0.00026 -0.00005 0.00000 0.00149 0.00148 0.00174 D3 1.78937 0.00016 0.00000 -0.00805 -0.00808 1.78129 D4 1.33136 0.00009 0.00000 -0.00797 -0.00795 1.32342 D5 0.00107 0.00001 0.00000 -0.00054 -0.00054 0.00053 D6 2.69530 -0.00026 0.00000 0.02082 0.02083 2.71613 D7 -1.79877 -0.00005 0.00000 0.01129 0.01127 -1.78750 D8 -2.25678 -0.00012 0.00000 0.01137 0.01140 -2.24538 D9 1.80134 0.00007 0.00000 -0.01209 -0.01209 1.78925 D10 -1.78762 -0.00019 0.00000 0.00927 0.00929 -1.77833 D11 0.00149 0.00002 0.00000 -0.00026 -0.00027 0.00122 D12 -0.45652 -0.00005 0.00000 -0.00018 -0.00014 -0.45666 D13 2.25914 0.00013 0.00000 -0.01303 -0.01305 2.24609 D14 -1.32982 -0.00013 0.00000 0.00834 0.00833 -1.32149 D15 0.45929 0.00008 0.00000 -0.00120 -0.00123 0.45806 D16 0.00128 0.00001 0.00000 -0.00112 -0.00110 0.00018 D17 -0.91010 -0.00012 0.00000 0.00121 0.00120 -0.90890 D18 -3.08704 -0.00005 0.00000 -0.00128 -0.00127 -3.08831 D19 -3.05604 -0.00004 0.00000 0.00150 0.00151 -3.05454 D20 1.05020 0.00003 0.00000 -0.00099 -0.00097 1.04924 D21 1.23630 -0.00009 0.00000 -0.00053 -0.00054 1.23577 D22 -0.94063 -0.00002 0.00000 -0.00302 -0.00301 -0.94365 D23 0.90792 0.00010 0.00000 -0.00142 -0.00140 0.90652 D24 3.08413 0.00009 0.00000 0.00244 0.00243 3.08656 D25 -1.23826 0.00006 0.00000 0.00025 0.00029 -1.23797 D26 0.93795 0.00005 0.00000 0.00412 0.00412 0.94207 D27 3.05429 0.00000 0.00000 -0.00243 -0.00243 3.05186 D28 -1.05269 -0.00001 0.00000 0.00143 0.00141 -1.05128 D29 -0.86138 0.00026 0.00000 -0.00948 -0.00944 -0.87082 D30 0.00114 -0.00001 0.00000 -0.00247 -0.00247 -0.00133 D31 2.95786 0.00004 0.00000 0.00384 0.00383 2.96170 D32 -2.95590 -0.00008 0.00000 -0.00825 -0.00825 -2.96415 D33 0.00083 -0.00002 0.00000 -0.00194 -0.00194 -0.00112 D34 1.03778 0.00026 0.00000 0.00310 0.00311 1.04090 D35 -0.60170 -0.00076 0.00000 0.01951 0.01951 -0.58219 D36 2.96886 0.00014 0.00000 0.00389 0.00389 2.97275 D37 -1.91619 0.00021 0.00000 -0.00248 -0.00248 -1.91867 D38 2.72751 -0.00081 0.00000 0.01392 0.01392 2.74143 D39 0.01489 0.00008 0.00000 -0.00170 -0.00170 0.01319 D40 -1.03944 -0.00013 0.00000 0.00077 0.00074 -1.03869 D41 0.60325 0.00053 0.00000 -0.02165 -0.02165 0.58160 D42 -2.96872 -0.00005 0.00000 -0.00376 -0.00377 -2.97249 D43 1.91422 -0.00009 0.00000 0.00689 0.00688 1.92109 D44 -2.72628 0.00058 0.00000 -0.01553 -0.01552 -2.74180 D45 -0.01507 0.00000 0.00000 0.00236 0.00237 -0.01270 D46 -2.15278 -0.00028 0.00000 0.01278 0.01276 -2.14002 D47 1.38953 0.00024 0.00000 -0.00415 -0.00416 1.38537 Item Value Threshold Converged? Maximum Force 0.004524 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.021023 0.001800 NO RMS Displacement 0.005428 0.001200 NO Predicted change in Energy= 1.503540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401617 0.081754 0.013568 2 6 0 -0.410481 -1.299612 0.014082 3 1 0 0.121162 0.634955 0.783815 4 1 0 -0.551865 0.634953 -0.905728 5 1 0 -0.567329 -1.851579 -0.904843 6 1 0 0.103867 -1.858792 0.785721 7 6 0 -3.118241 0.113877 -0.045457 8 6 0 -3.127952 -1.297190 -0.045659 9 1 0 -3.693123 0.634723 -0.810812 10 1 0 -3.710945 -1.809909 -0.810367 11 6 0 -2.260471 -2.008627 0.756797 12 1 0 -1.949107 -1.641053 1.729595 13 6 0 -2.241940 0.813132 0.758184 14 1 0 -1.937513 0.440801 1.731414 15 1 0 -2.154238 -3.079958 0.648985 16 1 0 -2.121025 1.882954 0.650979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381395 0.000000 3 H 1.082871 2.148880 0.000000 4 H 1.083378 2.146761 1.818659 0.000000 5 H 2.146792 1.083370 3.083575 2.486580 0.000000 6 H 2.148826 1.082895 2.493807 3.083788 1.818945 7 C 2.717456 3.055072 3.384221 2.756424 3.332974 8 C 3.055798 2.718129 3.870136 3.333034 2.757233 9 H 3.437934 3.898441 4.134199 3.142691 3.995138 10 H 3.899861 3.439939 4.817035 3.995776 3.145311 11 C 2.894378 2.115843 3.558291 3.559753 2.377486 12 H 2.882281 2.329579 3.218809 3.751988 2.982263 13 C 2.115693 2.893375 2.369949 2.378382 3.559587 14 H 2.332142 2.882724 2.274595 2.985336 3.752633 15 H 3.670404 2.571657 4.358464 4.334200 2.538026 16 H 2.570404 3.668832 2.569543 2.538327 4.333738 6 7 8 9 10 6 H 0.000000 7 C 3.868367 0.000000 8 C 3.383969 1.411100 0.000000 9 H 4.814942 1.089742 2.153407 0.000000 10 H 4.135538 2.153448 1.089743 2.444697 0.000000 11 C 2.369257 2.425780 1.379349 3.390751 2.144614 12 H 2.270025 2.756350 2.158575 3.830720 3.095802 13 C 3.555664 1.379384 2.425828 2.144646 3.390969 14 H 3.217094 2.158302 2.756038 3.095591 3.830327 15 H 2.570794 3.407659 2.146838 4.277620 2.483157 16 H 4.355337 2.146880 3.407715 2.483224 4.277921 11 12 13 14 15 11 C 0.000000 12 H 1.085538 0.000000 13 C 2.821821 2.655639 0.000000 14 H 2.655914 2.081887 1.085580 0.000000 15 H 1.081970 1.811145 3.895609 3.689765 0.000000 16 H 3.895516 3.689389 1.081957 1.811304 4.963024 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 1.459418 0.686097 -0.254241 2 6 0 1.454834 -0.695291 -0.253514 3 1 0 1.988565 1.241004 0.510410 4 1 0 1.297786 1.238718 -1.171951 5 1 0 1.290026 -1.247849 -1.170688 6 1 0 1.979006 -1.252784 0.512715 7 6 0 -1.257764 0.709810 -0.284657 8 6 0 -1.263110 -0.701280 -0.284635 9 1 0 -1.842282 1.228784 -1.043961 10 1 0 -1.852534 -1.215892 -1.043116 11 6 0 -0.385030 -1.409936 0.508704 12 1 0 -0.064578 -1.041284 1.478137 13 6 0 -0.375216 1.411868 0.509650 14 1 0 -0.059407 1.040596 1.479653 15 1 0 -0.276623 -2.480946 0.399871 16 1 0 -0.258748 2.482045 0.401085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985638 3.8647193 2.4541132 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 144.0381949139 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\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000162 0.000870 0.005809 Ang= -0.67 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) = 0.112860337791 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0054 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 0.000394157 -0.000170425 -0.000170719 2 6 0.000443025 0.000137467 -0.000203582 3 1 -0.000088181 -0.000004413 0.000011984 4 1 -0.000066623 -0.000010030 0.000040150 5 1 -0.000053024 0.000007374 0.000043945 6 1 -0.000021551 0.000006119 -0.000043436 7 6 -0.000007361 0.000408695 -0.000029167 8 6 0.000009121 -0.000399958 -0.000031073 9 1 -0.000004270 0.000012971 0.000000041 10 1 0.000016386 -0.000010754 -0.000016695 11 6 -0.000336021 -0.000087386 0.000229210 12 1 -0.000090695 -0.000001204 0.000048989 13 6 -0.000307497 0.000095347 0.000180697 14 1 0.000007123 0.000006669 -0.000009912 15 1 0.000059012 0.000037205 -0.000033425 16 1 0.000046400 -0.000027677 -0.000017007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443025 RMS 0.000154827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378939 RMS 0.000058985 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08220 0.00173 0.00810 0.00932 0.01037 Eigenvalues --- 0.01325 0.01462 0.01532 0.01714 0.01900 Eigenvalues --- 0.02106 0.02427 0.02644 0.02880 0.03330 Eigenvalues --- 0.03471 0.04128 0.04407 0.04752 0.05446 Eigenvalues --- 0.05851 0.06223 0.06619 0.08093 0.09248 Eigenvalues --- 0.10755 0.10970 0.12149 0.21752 0.22615 Eigenvalues --- 0.24995 0.26076 0.26440 0.27078 0.27228 Eigenvalues --- 0.27315 0.27688 0.27906 0.39576 0.60279 Eigenvalues --- 0.61689 0.67784 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D38 D41 1 0.54356 0.49995 0.22347 0.21056 -0.19065 A29 D44 D6 D1 R11 1 0.18767 -0.17869 0.15470 -0.14460 0.14208 RFO step: Lambda0=2.080388369D-06 Lambda=-2.28844003D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115380 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00007 0.00000 0.00072 0.00072 2.61118 R2 2.04633 -0.00004 0.00000 -0.00013 -0.00013 2.04620 R3 2.04729 -0.00003 0.00000 -0.00008 -0.00008 2.04721 R4 3.99808 0.00025 0.00000 -0.00205 -0.00205 3.99603 R5 4.40711 0.00005 0.00000 0.00051 0.00051 4.40762 R6 2.04727 -0.00003 0.00000 -0.00009 -0.00009 2.04718 R7 2.04638 -0.00007 0.00000 -0.00018 -0.00019 2.04619 R8 3.99836 0.00024 0.00000 -0.00205 -0.00205 3.99631 R9 4.40227 0.00012 0.00000 0.00464 0.00464 4.40691 R10 4.28972 0.00007 0.00000 0.00678 0.00678 4.29650 R11 2.66659 0.00038 0.00000 0.00013 0.00013 2.66672 R12 2.05931 0.00001 0.00000 -0.00016 -0.00016 2.05916 R13 2.60666 -0.00001 0.00000 0.00074 0.00074 2.60740 R14 2.05932 0.00001 0.00000 -0.00015 -0.00015 2.05917 R15 2.60659 0.00000 0.00000 0.00078 0.00078 2.60737 R16 2.05137 -0.00002 0.00000 0.00003 0.00003 2.05140 R17 2.04463 -0.00003 0.00000 -0.00012 -0.00012 2.04451 R18 2.05145 -0.00002 0.00000 -0.00001 -0.00001 2.05144 R19 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 A1 2.11027 0.00000 0.00000 -0.00011 -0.00011 2.11017 A2 2.10603 0.00001 0.00000 -0.00029 -0.00029 2.10574 A3 1.91768 0.00002 0.00000 0.00019 0.00019 1.91788 A4 1.72081 0.00002 0.00000 0.00008 0.00008 1.72089 A5 1.99288 0.00000 0.00000 0.00048 0.00048 1.99336 A6 1.56379 -0.00004 0.00000 -0.00014 -0.00014 1.56365 A7 1.28216 -0.00003 0.00000 -0.00005 -0.00006 1.28210 A8 1.57229 -0.00002 0.00000 -0.00020 -0.00020 1.57209 A9 2.04327 -0.00004 0.00000 -0.00016 -0.00016 2.04311 A10 2.10609 0.00002 0.00000 -0.00027 -0.00027 2.10582 A11 2.11015 0.00000 0.00000 0.00004 0.00004 2.11019 A12 1.91860 0.00000 0.00000 -0.00071 -0.00071 1.91789 A13 1.72245 0.00000 0.00000 -0.00128 -0.00127 1.72118 A14 1.99335 0.00000 0.00000 0.00012 0.00012 1.99347 A15 1.57122 -0.00001 0.00000 0.00078 0.00078 1.57200 A16 2.04241 -0.00003 0.00000 0.00058 0.00058 2.04299 A17 1.56292 -0.00003 0.00000 0.00031 0.00031 1.56323 A18 2.06486 0.00004 0.00000 0.00057 0.00057 2.06543 A19 2.10758 -0.00006 0.00000 -0.00083 -0.00083 2.10676 A20 2.09674 0.00002 0.00000 0.00020 0.00020 2.09694 A21 2.06493 0.00003 0.00000 0.00049 0.00049 2.06541 A22 2.10756 -0.00003 0.00000 -0.00074 -0.00074 2.10682 A23 2.09674 0.00001 0.00000 0.00018 0.00018 2.09691 A24 1.74450 0.00003 0.00000 -0.00034 -0.00034 1.74416 A25 1.78337 -0.00004 0.00000 -0.00221 -0.00221 1.78116 A26 2.12596 0.00003 0.00000 -0.00067 -0.00067 2.12529 A27 2.11120 -0.00001 0.00000 0.00007 0.00007 2.11127 A28 1.97840 0.00000 0.00000 0.00029 0.00029 1.97870 A29 1.42458 0.00004 0.00000 -0.00380 -0.00380 1.42078 A30 1.74397 0.00003 0.00000 0.00018 0.00018 1.74415 A31 1.78210 -0.00003 0.00000 -0.00075 -0.00075 1.78135 A32 2.12539 0.00003 0.00000 -0.00024 -0.00024 2.12515 A33 2.11124 -0.00001 0.00000 -0.00001 -0.00001 2.11123 A34 1.97863 0.00001 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71386 -0.00004 0.00000 -0.00054 -0.00054 -2.71440 D2 0.00174 0.00000 0.00000 -0.00083 -0.00083 0.00091 D3 1.78129 -0.00004 0.00000 -0.00091 -0.00091 1.78038 D4 1.32342 -0.00002 0.00000 -0.00002 -0.00002 1.32340 D5 0.00053 0.00000 0.00000 -0.00019 -0.00019 0.00034 D6 2.71613 0.00004 0.00000 -0.00048 -0.00048 2.71565 D7 -1.78750 0.00000 0.00000 -0.00056 -0.00056 -1.78806 D8 -2.24538 0.00002 0.00000 0.00033 0.00033 -2.24505 D9 1.78925 -0.00001 0.00000 -0.00045 -0.00045 1.78880 D10 -1.77833 0.00003 0.00000 -0.00074 -0.00074 -1.77907 D11 0.00122 0.00000 0.00000 -0.00082 -0.00082 0.00040 D12 -0.45666 0.00002 0.00000 0.00008 0.00008 -0.45658 D13 2.24609 -0.00002 0.00000 -0.00053 -0.00052 2.24556 D14 -1.32149 0.00002 0.00000 -0.00081 -0.00081 -1.32230 D15 0.45806 -0.00002 0.00000 -0.00089 -0.00089 0.45716 D16 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D17 -0.90890 -0.00003 0.00000 -0.00025 -0.00025 -0.90915 D18 -3.08831 -0.00002 0.00000 -0.00004 -0.00004 -3.08835 D19 -3.05454 -0.00002 0.00000 -0.00012 -0.00012 -3.05466 D20 1.04924 -0.00001 0.00000 0.00009 0.00009 1.04933 D21 1.23577 -0.00002 0.00000 -0.00060 -0.00060 1.23516 D22 -0.94365 -0.00001 0.00000 -0.00039 -0.00039 -0.94404 D23 0.90652 0.00003 0.00000 0.00195 0.00195 0.90847 D24 3.08656 0.00001 0.00000 0.00109 0.00109 3.08765 D25 -1.23797 0.00001 0.00000 0.00207 0.00207 -1.23589 D26 0.94207 0.00000 0.00000 0.00121 0.00121 0.94329 D27 3.05186 0.00001 0.00000 0.00196 0.00196 3.05382 D28 -1.05128 0.00000 0.00000 0.00110 0.00110 -1.05018 D29 -0.87082 -0.00003 0.00000 -0.00037 -0.00037 -0.87119 D30 -0.00133 0.00001 0.00000 0.00141 0.00141 0.00008 D31 2.96170 0.00000 0.00000 0.00093 0.00093 2.96262 D32 -2.96415 0.00002 0.00000 0.00175 0.00175 -2.96240 D33 -0.00112 0.00001 0.00000 0.00127 0.00127 0.00015 D34 1.04090 -0.00003 0.00000 -0.00027 -0.00027 1.04063 D35 -0.58219 0.00005 0.00000 -0.00183 -0.00183 -0.58402 D36 2.97275 -0.00004 0.00000 -0.00107 -0.00107 2.97169 D37 -1.91867 -0.00002 0.00000 0.00004 0.00004 -1.91862 D38 2.74143 0.00006 0.00000 -0.00152 -0.00152 2.73991 D39 0.01319 -0.00003 0.00000 -0.00075 -0.00075 0.01243 D40 -1.03869 0.00000 0.00000 -0.00192 -0.00192 -1.04062 D41 0.58160 -0.00003 0.00000 0.00186 0.00187 0.58346 D42 -2.97249 0.00003 0.00000 0.00103 0.00103 -2.97146 D43 1.92109 -0.00001 0.00000 -0.00238 -0.00238 1.91871 D44 -2.74180 -0.00003 0.00000 0.00140 0.00140 -2.74040 D45 -0.01270 0.00003 0.00000 0.00057 0.00057 -0.01213 D46 -2.14002 0.00002 0.00000 -0.00189 -0.00189 -2.14191 D47 1.38537 -0.00004 0.00000 -0.00109 -0.00109 1.38429 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004631 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-1.040201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402257 0.081612 0.013565 2 6 0 -0.411100 -1.300137 0.013566 3 1 0 0.120565 0.634401 0.783982 4 1 0 -0.552923 0.634865 -0.905581 5 1 0 -0.568518 -1.851484 -0.905578 6 1 0 0.103892 -1.859583 0.784444 7 6 0 -3.118374 0.113984 -0.045739 8 6 0 -3.127532 -1.297155 -0.046126 9 1 0 -3.693239 0.635209 -0.810729 10 1 0 -3.709062 -1.810439 -0.811456 11 6 0 -2.259864 -2.007690 0.757633 12 1 0 -1.951478 -1.639662 1.731224 13 6 0 -2.241397 0.812691 0.758315 14 1 0 -1.938169 0.440218 1.731859 15 1 0 -2.151787 -3.078767 0.649748 16 1 0 -2.119576 1.882370 0.651147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 H 1.082802 2.149104 0.000000 4 H 1.083337 2.146899 1.818848 0.000000 5 H 2.146934 1.083323 3.083679 2.486398 0.000000 6 H 2.149111 1.082797 2.494040 3.083806 1.818894 7 C 2.716957 3.054928 3.383784 2.755392 3.332289 8 C 3.054781 2.717089 3.869125 3.331663 2.755811 9 H 3.437513 3.898393 4.133788 3.141749 3.994562 10 H 3.898137 3.437676 4.815465 3.993693 3.142222 11 C 2.893013 2.114756 3.556372 3.558514 2.377250 12 H 2.883266 2.332035 3.219005 3.752622 2.984991 13 C 2.114607 2.892866 2.368820 2.377207 3.558776 14 H 2.332414 2.883280 2.274766 2.985445 3.752854 15 H 3.667912 2.568704 4.355367 4.332029 2.536139 16 H 2.568740 3.667936 2.567742 2.536548 4.332533 6 7 8 9 10 6 H 0.000000 7 C 3.868742 0.000000 8 C 3.383530 1.411169 0.000000 9 H 4.815265 1.089659 2.153759 0.000000 10 H 4.133755 2.153750 1.089664 2.445700 0.000000 11 C 2.368543 2.425684 1.379759 3.391053 2.145022 12 H 2.273610 2.755815 2.158562 3.830183 3.095721 13 C 3.555574 1.379776 2.425657 2.145052 3.391022 14 H 3.218182 2.158510 2.755772 3.095650 3.830139 15 H 2.567614 3.407587 2.147198 4.278164 2.483722 16 H 4.354743 2.147193 3.407572 2.483729 4.278144 11 12 13 14 15 11 C 0.000000 12 H 1.085553 0.000000 13 C 2.820441 2.654174 0.000000 14 H 2.654215 2.079923 1.085574 0.000000 15 H 1.081908 1.811280 3.894003 3.687798 0.000000 16 H 3.894045 3.687755 1.081915 1.811256 4.961241 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 1.456432 0.690870 -0.254240 2 6 0 1.456532 -0.690908 -0.253972 3 1 0 1.983753 1.247180 0.510556 4 1 0 1.292513 1.242958 -1.171817 5 1 0 1.293011 -1.243440 -1.171337 6 1 0 1.983228 -1.246860 0.511507 7 6 0 -1.260311 0.705655 -0.284924 8 6 0 -1.260340 -0.705514 -0.285038 9 1 0 -1.846567 1.223001 -1.043881 10 1 0 -1.846567 -1.222699 -1.044133 11 6 0 -0.379671 -1.410264 0.509623 12 1 0 -0.063432 -1.040060 1.479864 13 6 0 -0.379452 1.410177 0.509756 14 1 0 -0.063579 1.039863 1.480097 15 1 0 -0.265807 -2.480640 0.400740 16 1 0 -0.265693 2.480602 0.401176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993388 3.8662055 2.4556537 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 144.0484383961 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\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000050 -0.000034 -0.001672 Ang= 0.19 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) = 0.112860300249 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0054 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 0.000020408 -0.000071333 -0.000015959 2 6 0.000008641 0.000076859 -0.000001857 3 1 0.000012784 -0.000004303 -0.000010994 4 1 0.000020583 -0.000003871 -0.000000620 5 1 0.000010833 0.000003524 0.000001675 6 1 0.000048128 0.000006381 -0.000027965 7 6 0.000039644 -0.000006297 0.000016686 8 6 0.000027147 -0.000001088 0.000022716 9 1 -0.000002043 0.000003288 0.000004975 10 1 -0.000005485 -0.000003243 0.000007243 11 6 -0.000038327 0.000017425 -0.000026711 12 1 -0.000041119 -0.000011331 0.000024904 13 6 -0.000061028 -0.000010721 0.000000136 14 1 -0.000014544 0.000008708 0.000007057 15 1 -0.000019888 -0.000004233 0.000003719 16 1 -0.000005734 0.000000236 -0.000005006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076859 RMS 0.000024419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064983 RMS 0.000012310 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08000 0.00146 0.00801 0.00895 0.01040 Eigenvalues --- 0.01329 0.01421 0.01554 0.01668 0.01902 Eigenvalues --- 0.02107 0.02444 0.02643 0.02864 0.03322 Eigenvalues --- 0.03489 0.04146 0.04414 0.04715 0.05443 Eigenvalues --- 0.05850 0.06200 0.06595 0.08087 0.09184 Eigenvalues --- 0.10749 0.10969 0.12148 0.21749 0.22613 Eigenvalues --- 0.24994 0.26076 0.26441 0.27078 0.27228 Eigenvalues --- 0.27316 0.27688 0.27906 0.39692 0.60279 Eigenvalues --- 0.61689 0.67969 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D38 D41 1 0.54277 0.49959 0.22017 0.20740 -0.18973 A29 D44 D6 D1 R11 1 0.17992 -0.17783 0.15966 -0.15104 0.14260 RFO step: Lambda0=2.408585549D-08 Lambda=-1.81308729D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039451 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 -0.00006 0.00000 0.00000 0.00000 2.61118 R2 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R3 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R4 3.99603 0.00004 0.00000 0.00005 0.00005 3.99608 R5 4.40762 0.00002 0.00000 0.00043 0.00043 4.40805 R6 2.04718 0.00000 0.00000 0.00000 0.00000 2.04719 R7 2.04619 0.00000 0.00000 -0.00002 -0.00002 2.04617 R8 3.99631 0.00004 0.00000 0.00019 0.00019 3.99650 R9 4.40691 0.00002 0.00000 0.00069 0.00069 4.40760 R10 4.29650 0.00003 0.00000 0.00204 0.00204 4.29854 R11 2.66672 -0.00002 0.00000 -0.00013 -0.00013 2.66659 R12 2.05916 0.00000 0.00000 0.00002 0.00002 2.05917 R13 2.60740 -0.00004 0.00000 0.00003 0.00003 2.60743 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.60737 -0.00005 0.00000 0.00002 0.00002 2.60739 R16 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 R18 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R19 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 A1 2.11017 0.00000 0.00000 -0.00005 -0.00005 2.11012 A2 2.10574 -0.00001 0.00000 -0.00002 -0.00002 2.10572 A3 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A4 1.72089 0.00000 0.00000 0.00030 0.00030 1.72119 A5 1.99336 0.00000 0.00000 -0.00005 -0.00005 1.99332 A6 1.56365 0.00001 0.00000 0.00043 0.00043 1.56408 A7 1.28210 0.00001 0.00000 0.00020 0.00020 1.28230 A8 1.57209 0.00001 0.00000 -0.00013 -0.00013 1.57196 A9 2.04311 0.00000 0.00000 -0.00025 -0.00025 2.04285 A10 2.10582 -0.00001 0.00000 -0.00009 -0.00009 2.10573 A11 2.11019 0.00000 0.00000 0.00001 0.00001 2.11020 A12 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A13 1.72118 0.00001 0.00000 -0.00018 -0.00018 1.72100 A14 1.99347 0.00000 0.00000 -0.00011 -0.00011 1.99336 A15 1.57200 0.00000 0.00000 0.00002 0.00002 1.57203 A16 2.04299 0.00000 0.00000 0.00002 0.00002 2.04301 A17 1.56323 0.00001 0.00000 0.00041 0.00041 1.56364 A18 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A19 2.10676 0.00001 0.00000 0.00009 0.00009 2.10685 A20 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09685 A21 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A22 2.10682 0.00000 0.00000 0.00001 0.00001 2.10682 A23 2.09691 0.00000 0.00000 -0.00004 -0.00004 2.09687 A24 1.74416 0.00000 0.00000 -0.00016 -0.00016 1.74400 A25 1.78116 0.00001 0.00000 0.00036 0.00036 1.78152 A26 2.12529 0.00000 0.00000 -0.00002 -0.00002 2.12527 A27 2.11127 -0.00001 0.00000 -0.00007 -0.00007 2.11120 A28 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97861 A29 1.42078 0.00001 0.00000 -0.00047 -0.00047 1.42031 A30 1.74415 0.00000 0.00000 0.00000 0.00000 1.74414 A31 1.78135 0.00000 0.00000 -0.00007 -0.00007 1.78128 A32 2.12515 0.00001 0.00000 0.00004 0.00004 2.12519 A33 2.11123 0.00000 0.00000 -0.00009 -0.00009 2.11114 A34 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 -2.71440 0.00001 0.00000 -0.00021 -0.00021 -2.71462 D2 0.00091 0.00000 0.00000 -0.00075 -0.00075 0.00016 D3 1.78038 0.00001 0.00000 -0.00021 -0.00021 1.78017 D4 1.32340 0.00001 0.00000 -0.00002 -0.00002 1.32338 D5 0.00034 0.00000 0.00000 -0.00054 -0.00054 -0.00020 D6 2.71565 -0.00002 0.00000 -0.00107 -0.00107 2.71458 D7 -1.78806 0.00000 0.00000 -0.00054 -0.00054 -1.78860 D8 -2.24505 0.00000 0.00000 -0.00035 -0.00035 -2.24539 D9 1.78880 0.00000 0.00000 -0.00073 -0.00073 1.78807 D10 -1.77907 -0.00001 0.00000 -0.00126 -0.00126 -1.78033 D11 0.00040 0.00000 0.00000 -0.00072 -0.00072 -0.00033 D12 -0.45658 0.00000 0.00000 -0.00054 -0.00054 -0.45712 D13 2.24556 0.00000 0.00000 -0.00063 -0.00063 2.24494 D14 -1.32230 -0.00001 0.00000 -0.00116 -0.00116 -1.32347 D15 0.45716 0.00000 0.00000 -0.00062 -0.00062 0.45654 D16 0.00018 0.00000 0.00000 -0.00044 -0.00044 -0.00025 D17 -0.90915 0.00001 0.00000 0.00062 0.00062 -0.90853 D18 -3.08835 0.00001 0.00000 0.00074 0.00074 -3.08761 D19 -3.05466 0.00000 0.00000 0.00049 0.00049 -3.05417 D20 1.04933 0.00000 0.00000 0.00061 0.00061 1.04994 D21 1.23516 0.00000 0.00000 0.00053 0.00053 1.23570 D22 -0.94404 0.00000 0.00000 0.00066 0.00066 -0.94338 D23 0.90847 -0.00001 0.00000 0.00059 0.00059 0.90906 D24 3.08765 -0.00001 0.00000 0.00057 0.00057 3.08822 D25 -1.23589 0.00000 0.00000 0.00067 0.00067 -1.23522 D26 0.94329 0.00000 0.00000 0.00066 0.00066 0.94394 D27 3.05382 0.00000 0.00000 0.00078 0.00078 3.05460 D28 -1.05018 0.00000 0.00000 0.00076 0.00076 -1.04942 D29 -0.87119 0.00000 0.00000 -0.00039 -0.00039 -0.87158 D30 0.00008 0.00000 0.00000 -0.00028 -0.00028 -0.00020 D31 2.96262 0.00000 0.00000 -0.00025 -0.00025 2.96238 D32 -2.96240 -0.00001 0.00000 -0.00035 -0.00035 -2.96275 D33 0.00015 0.00000 0.00000 -0.00032 -0.00032 -0.00017 D34 1.04063 0.00000 0.00000 0.00015 0.00015 1.04078 D35 -0.58402 0.00000 0.00000 -0.00011 -0.00011 -0.58413 D36 2.97169 0.00000 0.00000 0.00002 0.00002 2.97171 D37 -1.91862 -0.00001 0.00000 0.00007 0.00007 -1.91855 D38 2.73991 0.00000 0.00000 -0.00019 -0.00019 2.73972 D39 0.01243 0.00000 0.00000 -0.00006 -0.00006 0.01237 D40 -1.04062 0.00001 0.00000 0.00009 0.00009 -1.04053 D41 0.58346 0.00000 0.00000 0.00032 0.00032 0.58379 D42 -2.97146 -0.00001 0.00000 -0.00020 -0.00020 -2.97166 D43 1.91871 0.00001 0.00000 0.00013 0.00013 1.91884 D44 -2.74040 0.00001 0.00000 0.00036 0.00036 -2.74003 D45 -0.01213 0.00000 0.00000 -0.00016 -0.00016 -0.01230 D46 -2.14191 0.00000 0.00000 -0.00005 -0.00005 -2.14196 D47 1.38429 0.00001 0.00000 0.00044 0.00044 1.38473 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-7.861158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1146 -DE/DX = 0.0 ! ! R5 R(1,14) 2.3324 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1148 -DE/DX = 0.0 ! ! R9 R(2,12) 2.332 -DE/DX = 0.0 ! ! R10 R(6,12) 2.2736 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4112 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,13) 1.3798 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0856 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0819 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8863 -DE/DX = 0.0 ! ! A4 A(2,1,14) 98.5997 -DE/DX = 0.0 ! ! A5 A(3,1,4) 114.2112 -DE/DX = 0.0 ! ! A6 A(3,1,13) 89.5907 -DE/DX = 0.0 ! ! A7 A(3,1,14) 73.4589 -DE/DX = 0.0 ! ! A8 A(4,1,13) 90.0742 -DE/DX = 0.0 ! ! A9 A(4,1,14) 117.0615 -DE/DX = 0.0 ! ! A10 A(1,2,5) 120.6545 -DE/DX = 0.0 ! ! A11 A(1,2,6) 120.9048 -DE/DX = 0.0 ! ! A12 A(1,2,11) 109.8871 -DE/DX = 0.0 ! ! A13 A(1,2,12) 98.6163 -DE/DX = 0.0 ! ! A14 A(5,2,6) 114.2172 -DE/DX = 0.0 ! ! A15 A(5,2,11) 90.0693 -DE/DX = 0.0 ! ! A16 A(5,2,12) 117.0549 -DE/DX = 0.0 ! ! A17 A(6,2,11) 89.5665 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3405 -DE/DX = 0.0 ! ! A19 A(8,7,13) 120.7082 -DE/DX = 0.0 ! ! A20 A(9,7,13) 120.1458 -DE/DX = 0.0 ! ! A21 A(7,8,10) 118.3395 -DE/DX = 0.0 ! ! A22 A(7,8,11) 120.7117 -DE/DX = 0.0 ! ! A23 A(10,8,11) 120.1441 -DE/DX = 0.0 ! ! A24 A(2,11,8) 99.9331 -DE/DX = 0.0 ! ! A25 A(2,11,15) 102.0529 -DE/DX = 0.0 ! ! A26 A(8,11,12) 121.7702 -DE/DX = 0.0 ! ! A27 A(8,11,15) 120.967 -DE/DX = 0.0 ! ! A28 A(12,11,15) 113.371 -DE/DX = 0.0 ! ! A29 A(6,12,11) 81.4048 -DE/DX = 0.0 ! ! A30 A(1,13,7) 99.9323 -DE/DX = 0.0 ! ! A31 A(1,13,16) 102.0639 -DE/DX = 0.0 ! ! A32 A(7,13,14) 121.762 -DE/DX = 0.0 ! ! A33 A(7,13,16) 120.9646 -DE/DX = 0.0 ! ! A34 A(14,13,16) 113.3665 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.5239 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0522 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) 102.0083 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 75.8252 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 0.0192 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 155.5954 -DE/DX = 0.0 ! ! D7 D(4,1,2,11) -102.4486 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) -128.6317 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 102.4905 -DE/DX = 0.0 ! ! D10 D(13,1,2,6) -101.9333 -DE/DX = 0.0 ! ! D11 D(13,1,2,11) 0.0228 -DE/DX = 0.0 ! ! D12 D(13,1,2,12) -26.1603 -DE/DX = 0.0 ! ! D13 D(14,1,2,5) 128.6614 -DE/DX = 0.0 ! ! D14 D(14,1,2,6) -75.7625 -DE/DX = 0.0 ! ! D15 D(14,1,2,11) 26.1936 -DE/DX = 0.0 ! ! D16 D(14,1,2,12) 0.0105 -DE/DX = 0.0 ! ! D17 D(2,1,13,7) -52.0904 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) -176.9493 -DE/DX = 0.0 ! ! D19 D(3,1,13,7) -175.019 -DE/DX = 0.0 ! ! D20 D(3,1,13,16) 60.122 -DE/DX = 0.0 ! ! D21 D(4,1,13,7) 70.7697 -DE/DX = 0.0 ! ! D22 D(4,1,13,16) -54.0893 -DE/DX = 0.0 ! ! D23 D(1,2,11,8) 52.0514 -DE/DX = 0.0 ! ! D24 D(1,2,11,15) 176.9093 -DE/DX = 0.0 ! ! D25 D(5,2,11,8) -70.8115 -DE/DX = 0.0 ! ! D26 D(5,2,11,15) 54.0464 -DE/DX = 0.0 ! ! D27 D(6,2,11,8) 174.9711 -DE/DX = 0.0 ! ! D28 D(6,2,11,15) -60.171 -DE/DX = 0.0 ! ! D29 D(11,6,12,2) -49.9156 -DE/DX = 0.0 ! ! D30 D(9,7,8,10) 0.0044 -DE/DX = 0.0 ! ! D31 D(9,7,8,11) 169.7459 -DE/DX = 0.0 ! ! D32 D(13,7,8,10) -169.7329 -DE/DX = 0.0 ! ! D33 D(13,7,8,11) 0.0086 -DE/DX = 0.0 ! ! D34 D(8,7,13,1) 59.6237 -DE/DX = 0.0 ! ! D35 D(8,7,13,14) -33.4619 -DE/DX = 0.0 ! ! D36 D(8,7,13,16) 170.265 -DE/DX = 0.0 ! ! D37 D(9,7,13,1) -109.9289 -DE/DX = 0.0 ! ! D38 D(9,7,13,14) 156.9854 -DE/DX = 0.0 ! ! D39 D(9,7,13,16) 0.7124 -DE/DX = 0.0 ! ! D40 D(7,8,11,2) -59.623 -DE/DX = 0.0 ! ! D41 D(7,8,11,12) 33.4298 -DE/DX = 0.0 ! ! D42 D(7,8,11,15) -170.2522 -DE/DX = 0.0 ! ! D43 D(10,8,11,2) 109.934 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -157.0132 -DE/DX = 0.0 ! ! D45 D(10,8,11,15) -0.6953 -DE/DX = 0.0 ! ! D46 D(8,11,12,6) -122.7224 -DE/DX = 0.0 ! ! D47 D(15,11,12,6) 79.3138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402257 0.081612 0.013565 2 6 0 -0.411100 -1.300137 0.013566 3 1 0 0.120565 0.634401 0.783982 4 1 0 -0.552923 0.634865 -0.905581 5 1 0 -0.568518 -1.851484 -0.905578 6 1 0 0.103892 -1.859583 0.784444 7 6 0 -3.118374 0.113984 -0.045739 8 6 0 -3.127532 -1.297155 -0.046126 9 1 0 -3.693239 0.635209 -0.810729 10 1 0 -3.709062 -1.810439 -0.811456 11 6 0 -2.259864 -2.007690 0.757633 12 1 0 -1.951478 -1.639662 1.731224 13 6 0 -2.241397 0.812691 0.758315 14 1 0 -1.938169 0.440218 1.731859 15 1 0 -2.151787 -3.078767 0.649748 16 1 0 -2.119576 1.882370 0.651147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 H 1.082802 2.149104 0.000000 4 H 1.083337 2.146899 1.818848 0.000000 5 H 2.146934 1.083323 3.083679 2.486398 0.000000 6 H 2.149111 1.082797 2.494040 3.083806 1.818894 7 C 2.716957 3.054928 3.383784 2.755392 3.332289 8 C 3.054781 2.717089 3.869125 3.331663 2.755811 9 H 3.437513 3.898393 4.133788 3.141749 3.994562 10 H 3.898137 3.437676 4.815465 3.993693 3.142222 11 C 2.893013 2.114756 3.556372 3.558514 2.377250 12 H 2.883266 2.332035 3.219005 3.752622 2.984991 13 C 2.114607 2.892866 2.368820 2.377207 3.558776 14 H 2.332414 2.883280 2.274766 2.985445 3.752854 15 H 3.667912 2.568704 4.355367 4.332029 2.536139 16 H 2.568740 3.667936 2.567742 2.536548 4.332533 6 7 8 9 10 6 H 0.000000 7 C 3.868742 0.000000 8 C 3.383530 1.411169 0.000000 9 H 4.815265 1.089659 2.153759 0.000000 10 H 4.133755 2.153750 1.089664 2.445700 0.000000 11 C 2.368543 2.425684 1.379759 3.391053 2.145022 12 H 2.273610 2.755815 2.158562 3.830183 3.095721 13 C 3.555574 1.379776 2.425657 2.145052 3.391022 14 H 3.218182 2.158510 2.755772 3.095650 3.830139 15 H 2.567614 3.407587 2.147198 4.278164 2.483722 16 H 4.354743 2.147193 3.407572 2.483729 4.278144 11 12 13 14 15 11 C 0.000000 12 H 1.085553 0.000000 13 C 2.820441 2.654174 0.000000 14 H 2.654215 2.079923 1.085574 0.000000 15 H 1.081908 1.811280 3.894003 3.687798 0.000000 16 H 3.894045 3.687755 1.081915 1.811256 4.961241 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 1.456432 0.690870 -0.254240 2 6 0 1.456532 -0.690908 -0.253972 3 1 0 1.983753 1.247180 0.510556 4 1 0 1.292513 1.242958 -1.171817 5 1 0 1.293011 -1.243440 -1.171337 6 1 0 1.983228 -1.246860 0.511507 7 6 0 -1.260311 0.705655 -0.284924 8 6 0 -1.260340 -0.705514 -0.285038 9 1 0 -1.846567 1.223001 -1.043881 10 1 0 -1.846567 -1.222699 -1.044133 11 6 0 -0.379671 -1.410264 0.509623 12 1 0 -0.063432 -1.040060 1.479864 13 6 0 -0.379452 1.410177 0.509756 14 1 0 -0.063579 1.039863 1.480097 15 1 0 -0.265807 -2.480640 0.400740 16 1 0 -0.265693 2.480602 0.401176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993388 3.8662055 2.4556537 ********************************************************************** 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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.27710 0.50609 -0.11949 -0.12826 -0.40892 2 1PX -0.04594 0.04483 0.03282 -0.05739 -0.03688 3 1PY -0.06286 -0.14400 -0.08518 0.08315 -0.27840 4 1PZ 0.01261 -0.00504 -0.01093 0.06224 0.00322 5 2 C 1S 0.27711 0.50613 0.11933 -0.12806 0.40896 6 1PX -0.04595 0.04478 -0.03283 -0.05737 0.03690 7 1PY 0.06286 0.14398 -0.08523 -0.08327 -0.27839 8 1PZ 0.01259 -0.00508 0.01096 0.06226 -0.00307 9 3 H 1S 0.11325 0.21065 -0.07941 -0.01912 -0.28966 10 4 H 1S 0.11894 0.19658 -0.08213 -0.05956 -0.27189 11 5 H 1S 0.11893 0.19661 0.08208 -0.05942 0.27191 12 6 H 1S 0.11328 0.21066 0.07937 -0.01894 0.28968 13 7 C 1S 0.42068 -0.30417 -0.28780 -0.26955 0.18339 14 1PX 0.08921 0.01583 -0.08315 0.14991 -0.01607 15 1PY -0.06850 0.06945 -0.20461 0.20391 0.12113 16 1PZ 0.05898 -0.01161 -0.06469 0.17737 0.00866 17 8 C 1S 0.42069 -0.30412 0.28784 -0.26966 -0.18325 18 1PX 0.08921 0.01585 0.08312 0.14989 0.01596 19 1PY 0.06848 -0.06948 -0.20463 -0.20388 0.12130 20 1PZ 0.05900 -0.01160 0.06467 0.17733 -0.00875 21 9 H 1S 0.13868 -0.12369 -0.13516 -0.18303 0.11924 22 10 H 1S 0.13869 -0.12367 0.13518 -0.18309 -0.11914 23 11 C 1S 0.34939 -0.08926 0.47059 0.36861 -0.04147 24 1PX -0.04141 0.11788 -0.05598 0.05859 0.16487 25 1PY 0.09847 -0.03986 -0.01111 -0.08493 -0.02306 26 1PZ -0.05781 0.03551 -0.05756 0.12102 0.05076 27 12 H 1S 0.16160 -0.00765 0.17525 0.23628 0.03402 28 13 C 1S 0.34937 -0.08937 -0.47056 0.36867 0.04123 29 1PX -0.04144 0.11790 0.05600 0.05847 -0.16487 30 1PY -0.09845 0.03983 -0.01114 0.08491 -0.02311 31 1PZ -0.05782 0.03550 0.05755 0.12103 -0.05074 32 14 H 1S 0.16158 -0.00773 -0.17523 0.23628 -0.03406 33 15 H 1S 0.12146 -0.01624 0.22681 0.21649 0.00730 34 16 H 1S 0.12145 -0.01630 -0.22680 0.21652 -0.00744 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 1 1 C 1S 0.14391 0.01034 -0.00304 -0.02077 -0.02205 2 1PX 0.03181 0.00553 0.20009 -0.10993 0.11561 3 1PY 0.09379 0.09564 0.04486 0.19112 0.56128 4 1PZ -0.04979 -0.13641 0.42609 -0.22209 0.03002 5 2 C 1S -0.14396 0.01041 -0.00310 -0.02083 -0.02201 6 1PX -0.03186 0.00556 0.19997 -0.10987 0.11562 7 1PY 0.09371 -0.09574 -0.04462 -0.19119 -0.56128 8 1PZ 0.04969 -0.13645 0.42620 -0.22202 0.03026 9 3 H 1S 0.07771 -0.02127 0.28213 -0.07446 0.25526 10 4 H 1S 0.12487 0.11918 -0.24199 0.19889 0.16991 11 5 H 1S -0.12483 0.11928 -0.24204 0.19884 0.16997 12 6 H 1S -0.07769 -0.02129 0.28214 -0.07448 0.25523 13 7 C 1S 0.28056 0.00136 0.02505 -0.01991 0.01974 14 1PX -0.07047 -0.13015 -0.20774 -0.18633 0.14043 15 1PY 0.16661 0.29726 -0.03794 -0.28612 -0.05514 16 1PZ -0.11741 -0.23150 -0.13251 -0.16007 0.07079 17 8 C 1S -0.28056 0.00136 0.02507 -0.01986 0.01983 18 1PX 0.07048 -0.13017 -0.20772 -0.18635 0.14045 19 1PY 0.16656 -0.29722 0.03797 0.28613 0.05510 20 1PZ 0.11740 -0.23157 -0.13249 -0.16010 0.07089 21 9 H 1S 0.25960 0.24382 0.13844 0.04711 -0.10225 22 10 H 1S -0.25957 0.24384 0.13844 0.04720 -0.10224 23 11 C 1S 0.23983 0.06013 -0.00927 -0.00427 -0.02883 24 1PX 0.14994 -0.01556 0.08324 0.24106 -0.00988 25 1PY -0.11920 -0.34623 -0.09881 -0.04809 0.04928 26 1PZ 0.25292 -0.15544 0.15875 0.30657 -0.14803 27 12 H 1S 0.24387 -0.14814 0.10462 0.23674 -0.10537 28 13 C 1S -0.23981 0.06017 -0.00928 -0.00424 -0.02881 29 1PX -0.14990 -0.01554 0.08328 0.24103 -0.00984 30 1PY -0.11911 0.34624 0.09885 0.04802 -0.04888 31 1PZ -0.25298 -0.15533 0.15873 0.30659 -0.14820 32 14 H 1S -0.24388 -0.14809 0.10456 0.23675 -0.10556 33 15 H 1S 0.18746 0.26315 0.05776 0.03523 -0.03409 34 16 H 1S -0.18743 0.26314 0.05782 0.03524 -0.03380 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 1 1 C 1S -0.02233 -0.01005 0.00132 -0.00359 0.00033 2 1PX -0.00034 -0.30573 -0.11328 -0.16841 0.15826 3 1PY -0.00371 -0.03429 0.00253 0.10857 0.00108 4 1PZ -0.04557 0.18398 -0.27365 0.04890 0.37578 5 2 C 1S 0.02235 -0.01012 -0.00093 -0.00363 -0.00039 6 1PX 0.00017 -0.30089 0.12486 -0.16823 -0.15858 7 1PY -0.00332 0.03441 0.00120 -0.10855 0.00089 8 1PZ 0.04544 0.19484 0.26625 0.04935 -0.37563 9 3 H 1S -0.03509 -0.02929 -0.20499 0.00862 0.28229 10 4 H 1S 0.02448 -0.08763 0.20172 0.03153 -0.27939 11 5 H 1S -0.02453 -0.09576 -0.19804 0.03117 0.27928 12 6 H 1S 0.03486 -0.02085 0.20596 0.00899 -0.28237 13 7 C 1S -0.06366 -0.02442 -0.06515 -0.04690 -0.02036 14 1PX -0.14294 0.28953 0.24543 0.04188 0.14747 15 1PY 0.00416 -0.18504 -0.02144 0.38725 0.00574 16 1PZ -0.20136 -0.27223 0.21194 -0.19857 0.13718 17 8 C 1S 0.06364 -0.02179 0.06599 -0.04703 0.02024 18 1PX 0.14279 0.27972 -0.25671 0.04255 -0.14703 19 1PY 0.00399 0.18404 -0.02936 -0.38721 0.00503 20 1PZ 0.20133 -0.28024 -0.20124 -0.19804 -0.13796 21 9 H 1S 0.12705 -0.05970 -0.27126 0.22288 -0.16173 22 10 H 1S -0.12694 -0.04902 0.27376 0.22214 0.16221 23 11 C 1S 0.05077 0.00590 -0.05282 -0.00573 -0.01044 24 1PX -0.08745 0.31493 0.10772 0.07387 0.10634 25 1PY 0.48469 -0.04596 0.01258 0.32980 0.05737 26 1PZ 0.11763 -0.22062 0.29900 0.03686 0.23685 27 12 H 1S 0.18670 -0.08727 0.20226 0.15814 0.18480 28 13 C 1S -0.05075 0.00805 0.05251 -0.00579 0.01050 29 1PX 0.08747 0.31058 -0.12012 0.07426 -0.10585 30 1PY 0.48470 0.04641 0.01040 -0.33003 0.05663 31 1PZ -0.11744 -0.23215 -0.29000 0.03780 -0.23689 32 14 H 1S -0.18662 -0.09514 -0.19848 0.15888 -0.18444 33 15 H 1S -0.34733 0.08373 -0.05567 -0.26957 -0.06288 34 16 H 1S 0.34732 0.08584 0.05193 -0.26985 0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S 0.02507 -0.07528 -0.04525 -0.07010 0.05845 2 1PX 0.22129 0.47577 0.21346 0.48745 -0.34853 3 1PY 0.02201 -0.10007 -0.04203 -0.07029 0.05628 4 1PZ -0.11018 -0.18511 -0.09060 -0.19711 0.14650 5 2 C 1S -0.02617 -0.07484 -0.04539 0.06993 -0.05838 6 1PX -0.21455 0.47908 0.21465 -0.48711 0.34854 7 1PY 0.02350 0.09970 0.04217 -0.07010 0.05621 8 1PZ 0.10746 -0.18633 -0.09095 0.19671 -0.14628 9 3 H 1S 0.05216 -0.01055 -0.04863 0.04301 0.00080 10 4 H 1S 0.07542 -0.02394 -0.04275 0.03115 -0.00186 11 5 H 1S -0.07581 -0.02303 -0.04272 -0.03132 0.00195 12 6 H 1S -0.05223 -0.00968 -0.04850 -0.04297 -0.00091 13 7 C 1S -0.00050 -0.00639 0.00428 -0.01679 -0.05370 14 1PX -0.20416 0.34315 -0.22928 0.34329 0.30364 15 1PY 0.03512 -0.02208 0.04735 -0.00923 -0.00289 16 1PZ 0.25205 -0.29849 0.20943 -0.29231 -0.29860 17 8 C 1S 0.00043 -0.00638 0.00425 0.01678 0.05368 18 1PX 0.20913 0.34021 -0.22860 -0.34381 -0.30367 19 1PY 0.03545 0.02159 -0.04736 -0.00935 -0.00291 20 1PZ -0.25629 -0.29477 0.20882 0.29272 0.29854 21 9 H 1S -0.05364 0.00706 0.03351 0.01102 0.00102 22 10 H 1S 0.05373 0.00627 0.03352 -0.01096 -0.00106 23 11 C 1S 0.05774 0.04408 0.08119 -0.01813 0.04916 24 1PX 0.46815 0.03199 0.47970 0.03083 0.34785 25 1PY 0.16030 0.03714 0.14468 -0.00624 0.09819 26 1PZ -0.26436 0.04435 -0.28384 -0.02195 -0.18005 27 12 H 1S 0.00732 0.09698 -0.01187 -0.07274 -0.01724 28 13 C 1S -0.05721 0.04490 0.08125 0.01830 -0.04924 29 1PX -0.46760 0.03865 0.47971 -0.02977 -0.34795 30 1PY 0.15974 -0.03942 -0.14464 -0.00657 0.09819 31 1PZ 0.26491 0.04059 -0.28384 0.02127 0.18006 32 14 H 1S -0.00592 0.09712 -0.01208 0.07274 0.01730 33 15 H 1S -0.04133 -0.00843 -0.00705 -0.00186 0.02131 34 16 H 1S 0.04124 -0.00901 -0.00710 0.00186 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01087 0.00313 -0.20533 -0.02328 -0.01619 2 1PX 0.00023 -0.01144 0.06662 -0.17281 0.00060 3 1PY 0.02355 0.00181 0.62730 -0.02661 -0.01640 4 1PZ -0.00048 -0.00455 -0.02937 -0.39903 0.04801 5 2 C 1S 0.01088 0.00310 0.20490 -0.02671 -0.01640 6 1PX -0.00022 -0.01140 -0.06953 -0.17131 0.00054 7 1PY 0.02354 -0.00193 0.62767 0.01610 0.01613 8 1PZ 0.00051 -0.00456 0.02252 -0.39960 0.04790 9 3 H 1S -0.00908 0.00540 -0.16211 0.41379 -0.02818 10 4 H 1S -0.00326 -0.00749 -0.16966 -0.36428 0.06371 11 5 H 1S 0.00329 -0.00753 0.16367 -0.36696 0.06364 12 6 H 1S 0.00903 0.00535 0.16890 0.41107 -0.02812 13 7 C 1S -0.14351 0.07217 0.00645 0.02413 0.24202 14 1PX 0.05722 0.29673 0.00670 0.00117 0.07246 15 1PY 0.56929 0.06211 -0.03679 0.01768 0.15067 16 1PZ 0.04744 0.29509 -0.00624 0.00467 0.06984 17 8 C 1S 0.14356 0.07209 -0.00595 0.02437 0.24194 18 1PX -0.05704 0.29665 -0.00658 0.00128 0.07236 19 1PY 0.56926 -0.06241 -0.03714 -0.01699 -0.15073 20 1PZ -0.04722 0.29516 0.00641 0.00459 0.06975 21 9 H 1S -0.11065 0.31074 0.01437 -0.02097 -0.16596 22 10 H 1S 0.11077 0.31070 -0.01470 -0.02079 -0.16601 23 11 C 1S 0.03950 -0.14393 -0.02946 -0.01864 -0.14562 24 1PX -0.12992 0.22036 0.00114 0.00925 0.10926 25 1PY 0.22581 -0.08922 0.00151 -0.04022 -0.40391 26 1PZ -0.02686 0.31186 -0.00574 -0.01837 -0.07996 27 12 H 1S -0.07528 -0.20597 0.02002 0.03874 0.28623 28 13 C 1S -0.03956 -0.14394 0.02901 -0.01904 -0.14566 29 1PX 0.13005 0.22031 -0.00093 0.00924 0.10939 30 1PY 0.22586 0.08904 0.00236 0.04016 0.40393 31 1PZ 0.02705 0.31193 0.00543 -0.01841 -0.07982 32 14 H 1S 0.07518 -0.20604 -0.01924 0.03899 0.28617 33 15 H 1S 0.24689 0.04551 0.02631 -0.02853 -0.29797 34 16 H 1S -0.24688 0.04566 -0.02688 -0.02814 -0.29795 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S 0.00718 -0.08920 0.09903 0.47078 -0.02647 2 1PX 0.01923 -0.03856 0.02241 0.13183 0.00503 3 1PY -0.00763 0.02393 0.06801 -0.03109 0.04029 4 1PZ -0.00270 -0.01464 -0.01965 0.06229 0.02912 5 2 C 1S -0.00717 0.08934 0.09952 -0.47078 0.02656 6 1PX -0.01921 0.03852 0.02249 -0.13171 -0.00500 7 1PY -0.00763 0.02384 -0.06793 -0.03111 0.04020 8 1PZ 0.00275 0.01455 -0.01959 -0.06238 -0.02914 9 3 H 1S -0.00321 0.07185 -0.07805 -0.40762 -0.02349 10 4 H 1S -0.00439 0.03595 -0.10350 -0.25307 0.01863 11 5 H 1S 0.00443 -0.03618 -0.10380 0.25306 -0.01871 12 6 H 1S 0.00315 -0.07187 -0.07837 0.40763 0.02339 13 7 C 1S -0.35235 0.34005 -0.00628 0.07400 -0.15120 14 1PX -0.24861 -0.13168 -0.05827 -0.04263 -0.07865 15 1PY -0.03123 -0.05531 -0.03303 0.00454 0.28448 16 1PZ -0.17380 -0.15568 -0.08045 -0.07048 -0.10164 17 8 C 1S 0.35236 -0.34008 -0.00591 -0.07412 0.15139 18 1PX 0.24866 0.13167 -0.05838 0.04257 0.07862 19 1PY -0.03128 -0.05529 0.03309 0.00465 0.28431 20 1PZ 0.17392 0.15568 -0.08059 0.07041 0.10164 21 9 H 1S 0.04846 -0.39968 -0.05176 -0.11441 -0.11044 22 10 H 1S -0.04836 0.39973 -0.05216 0.11449 0.11019 23 11 C 1S -0.21349 0.16689 0.39952 -0.00812 0.18661 24 1PX 0.23212 0.01957 0.04609 0.01072 0.05097 25 1PY -0.03890 0.11579 -0.14293 0.01559 -0.36971 26 1PZ 0.34125 0.15129 0.14463 -0.01109 -0.00777 27 12 H 1S -0.20123 -0.31430 -0.32088 -0.00335 -0.02473 28 13 C 1S 0.21339 -0.16664 0.39962 0.00861 -0.18672 29 1PX -0.23212 -0.01948 0.04597 -0.01072 -0.05088 30 1PY -0.03870 0.11599 0.14280 0.01570 -0.36979 31 1PZ -0.34130 -0.15127 0.14476 0.01123 0.00776 32 14 H 1S 0.20135 0.31419 -0.32104 0.00294 0.02472 33 15 H 1S 0.14842 0.00136 -0.38462 0.00019 -0.43424 34 16 H 1S -0.14847 -0.00169 -0.38459 -0.00060 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S -0.04522 0.10349 -0.36047 -0.06462 2 1PX -0.00379 -0.16458 -0.05034 0.01035 3 1PY -0.03329 -0.00843 -0.27282 -0.01608 4 1PZ 0.00749 -0.45060 0.05264 -0.00126 5 2 C 1S -0.04512 -0.11159 -0.35783 0.06499 6 1PX -0.00376 0.16325 -0.05396 -0.01029 7 1PY 0.03327 -0.00206 0.27299 -0.01636 8 1PZ 0.00742 0.45177 0.04228 0.00125 9 3 H 1S 0.04096 0.27480 0.32836 0.05591 10 4 H 1S 0.04577 -0.42205 0.37908 0.05645 11 5 H 1S 0.04567 0.43052 0.36934 -0.05680 12 6 H 1S 0.04089 -0.26737 0.33431 -0.05629 13 7 C 1S -0.29826 -0.01247 0.01781 0.06270 14 1PX 0.06813 -0.01068 -0.03859 -0.19801 15 1PY -0.24336 0.02381 0.01480 0.05213 16 1PZ 0.12824 -0.01423 -0.02871 -0.26122 17 8 C 1S -0.29814 0.01288 0.01746 -0.06276 18 1PX 0.06807 0.00981 -0.03855 0.19805 19 1PY 0.24353 0.02347 -0.01523 0.05213 20 1PZ 0.12821 0.01359 -0.02870 0.26128 21 9 H 1S 0.39646 -0.01139 -0.05150 -0.28372 22 10 H 1S 0.39637 0.01023 -0.05137 0.28381 23 11 C 1S 0.09255 0.00006 0.10165 -0.31168 24 1PX -0.12667 0.00519 0.04622 -0.02367 25 1PY -0.14334 -0.02424 0.01155 -0.08974 26 1PZ -0.22865 -0.00971 0.05704 -0.17359 27 12 H 1S 0.17192 0.01442 -0.12853 0.38447 28 13 C 1S 0.09237 0.00229 0.10190 0.31159 29 1PX -0.12664 -0.00412 0.04630 0.02350 30 1PY 0.14318 -0.02441 -0.01115 -0.08969 31 1PZ -0.22855 0.01099 0.05694 0.17351 32 14 H 1S 0.17189 -0.01731 -0.12848 -0.38429 33 15 H 1S -0.19935 -0.02510 -0.06135 0.10414 34 16 H 1S -0.19906 0.02360 -0.06194 -0.10414 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.01112 1.02284 3 1PY 0.05838 0.00968 1.02274 4 1PZ -0.00609 0.03900 -0.00815 1.11573 5 2 C 1S 0.30556 -0.07382 -0.49435 0.03032 1.11902 6 1PX -0.07398 0.66196 -0.05174 -0.22478 0.01117 7 1PY 0.49434 0.05174 -0.64640 -0.01990 -0.05838 8 1PZ 0.03012 -0.22455 0.02022 0.19342 -0.00609 9 3 H 1S 0.55475 0.38370 0.39875 0.59513 -0.00971 10 4 H 1S 0.55445 -0.14442 0.39638 -0.69518 -0.00744 11 5 H 1S -0.00745 0.01683 0.01204 0.00265 0.55449 12 6 H 1S -0.00970 0.01894 0.01502 -0.01894 0.55474 13 7 C 1S -0.00181 0.00221 -0.00067 0.00572 -0.00624 14 1PX -0.02103 -0.00768 -0.02388 -0.00273 -0.03927 15 1PY 0.00429 -0.00048 0.00599 0.00784 0.00578 16 1PZ 0.02369 0.01321 0.02097 0.00326 0.02945 17 8 C 1S -0.00625 0.01329 -0.00012 -0.00548 -0.00180 18 1PX -0.03930 0.21609 -0.02929 -0.08624 -0.02102 19 1PY -0.00579 0.02321 -0.00578 -0.01109 -0.00430 20 1PZ 0.02946 -0.17251 0.02461 0.06738 0.02369 21 9 H 1S 0.00420 -0.02528 0.00142 0.00860 0.00346 22 10 H 1S 0.00346 -0.00328 0.00007 0.00160 0.00419 23 11 C 1S -0.00427 0.03247 -0.00093 -0.01398 0.01365 24 1PX 0.00869 0.00870 0.02248 -0.00303 0.10884 25 1PY -0.00408 0.00739 0.01017 -0.00282 0.04821 26 1PZ -0.01256 0.01819 -0.01455 -0.00981 -0.06669 27 12 H 1S -0.00850 0.05384 -0.00734 -0.01924 0.00532 28 13 C 1S 0.01371 -0.13451 0.01941 0.04802 -0.00427 29 1PX 0.10893 -0.39958 0.08572 0.17374 0.00869 30 1PY -0.04823 0.14901 -0.01731 -0.05795 0.00408 31 1PZ -0.06672 0.22204 -0.04991 -0.09431 -0.01256 32 14 H 1S 0.00531 -0.02227 -0.00136 0.01237 -0.00850 33 15 H 1S 0.00903 0.00544 -0.01366 -0.00214 -0.00498 34 16 H 1S -0.00498 0.00255 0.00106 -0.00025 0.00903 6 7 8 9 10 6 1PX 1.02288 7 1PY -0.00966 1.02276 8 1PZ 0.03900 0.00818 1.11571 9 3 H 1S 0.01902 -0.01502 -0.01895 0.86254 10 4 H 1S 0.01682 -0.01203 0.00266 -0.01060 0.85613 11 5 H 1S -0.14418 -0.39672 -0.69500 0.07691 -0.02615 12 6 H 1S 0.38340 -0.39847 0.59554 -0.02605 0.07693 13 7 C 1S 0.01329 0.00012 -0.00547 0.00802 0.00072 14 1PX 0.21621 0.02925 -0.08618 -0.03164 -0.02820 15 1PY -0.02321 -0.00577 0.01108 0.00795 0.00429 16 1PZ -0.17264 -0.02458 0.06735 0.03356 0.02077 17 8 C 1S 0.00221 0.00067 0.00572 0.00203 0.00161 18 1PX -0.00768 0.02388 -0.00271 0.00864 0.00247 19 1PY 0.00049 0.00599 -0.00785 0.00212 -0.00099 20 1PZ 0.01321 -0.02097 0.00326 -0.00718 -0.00103 21 9 H 1S -0.00329 -0.00007 0.00160 0.00015 0.00670 22 10 H 1S -0.02529 -0.00141 0.00858 0.00247 0.00308 23 11 C 1S -0.13444 -0.01936 0.04790 0.00897 0.00879 24 1PX -0.39967 -0.08565 0.17352 0.03441 0.03335 25 1PY -0.14904 -0.01729 0.05786 0.01418 0.01339 26 1PZ 0.22206 0.04988 -0.09424 -0.02082 -0.01840 27 12 H 1S -0.02232 0.00135 0.01241 0.00585 0.00253 28 13 C 1S 0.03247 0.00091 -0.01398 -0.00043 0.00668 29 1PX 0.00866 -0.02249 -0.00304 0.02494 0.01390 30 1PY -0.00738 0.01018 0.00282 -0.00039 -0.00272 31 1PZ 0.01818 0.01455 -0.00979 -0.01255 -0.01080 32 14 H 1S 0.05386 0.00733 -0.01922 0.00610 0.00105 33 15 H 1S 0.00254 -0.00107 -0.00024 -0.00197 -0.00232 34 16 H 1S 0.00545 0.01367 -0.00215 0.00682 0.00619 11 12 13 14 15 11 5 H 1S 0.85612 12 6 H 1S -0.01062 0.86254 13 7 C 1S 0.00161 0.00203 1.10058 14 1PX 0.00246 0.00862 -0.05280 1.00955 15 1PY 0.00099 -0.00211 0.02900 -0.02694 0.99309 16 1PZ -0.00103 -0.00717 -0.03459 0.00523 -0.02304 17 8 C 1S 0.00072 0.00801 0.28488 -0.01659 -0.48756 18 1PX -0.02825 -0.03161 -0.01658 0.36961 0.01358 19 1PY -0.00429 -0.00795 0.48755 -0.01360 -0.64807 20 1PZ 0.02080 0.03351 0.03094 -0.24233 -0.01660 21 9 H 1S 0.00308 0.00247 0.56722 -0.42558 0.38011 22 10 H 1S 0.00669 0.00015 -0.01954 0.00766 0.01995 23 11 C 1S 0.00668 -0.00043 -0.00277 0.00709 0.00749 24 1PX 0.01393 0.02496 0.00242 0.00222 -0.02565 25 1PY 0.00273 0.00040 -0.01311 0.01876 0.01553 26 1PZ -0.01081 -0.01256 -0.00891 0.01477 -0.00069 27 12 H 1S 0.00103 0.00617 -0.01654 0.03879 0.01710 28 13 C 1S 0.00882 0.00895 0.29854 0.36417 0.23879 29 1PX 0.03340 0.03434 -0.33412 0.19617 -0.30662 30 1PY -0.01341 -0.01415 -0.25602 -0.34410 -0.06641 31 1PZ -0.01843 -0.02079 -0.27031 -0.51679 -0.18067 32 14 H 1S 0.00253 0.00585 0.00167 -0.02992 -0.00607 33 15 H 1S 0.00620 0.00682 0.04892 -0.00308 -0.06706 34 16 H 1S -0.00233 -0.00197 -0.01343 -0.01605 -0.00252 16 17 18 19 20 16 1PZ 1.05069 17 8 C 1S 0.03085 1.10057 18 1PX -0.24237 -0.05279 1.00957 19 1PY 0.01646 -0.02898 0.02693 0.99307 20 1PZ 0.31144 -0.03462 0.00525 0.02304 1.05066 21 9 H 1S -0.56402 -0.01954 0.00766 -0.01995 -0.01001 22 10 H 1S -0.01001 0.56721 -0.42558 -0.38000 -0.56411 23 11 C 1S -0.01581 0.29856 0.36406 -0.23888 0.25178 24 1PX 0.02077 -0.33405 0.19635 0.30667 -0.62770 25 1PY -0.00114 0.25611 0.34416 -0.06652 0.12766 26 1PZ -0.01489 -0.27030 -0.51678 0.18070 0.07718 27 12 H 1S -0.03438 0.00167 -0.02990 0.00608 0.00065 28 13 C 1S 0.25170 -0.00277 0.00709 -0.00748 -0.01580 29 1PX -0.62778 0.00241 0.00221 0.02566 0.02078 30 1PY -0.12760 0.01311 -0.01876 0.01552 0.00114 31 1PZ 0.07715 -0.00890 0.01476 0.00069 -0.01488 32 14 H 1S 0.00068 -0.01653 0.03880 -0.01709 -0.03438 33 15 H 1S 0.00971 -0.01343 -0.01602 0.00253 -0.00268 34 16 H 1S -0.00266 0.04892 -0.00307 0.06705 0.00971 21 22 23 24 25 21 9 H 1S 0.86249 22 10 H 1S -0.01509 0.86250 23 11 C 1S 0.03982 -0.01270 1.12398 24 1PX -0.05910 0.01421 0.03115 0.98521 25 1PY 0.02668 -0.00702 -0.03051 0.00294 1.08814 26 1PZ -0.02000 0.02010 0.03546 0.02438 0.04792 27 12 H 1S 0.00759 0.07759 0.55216 0.24715 0.30661 28 13 C 1S -0.01270 0.03981 -0.03375 -0.04139 -0.02946 29 1PX 0.01421 -0.05911 -0.04132 -0.22920 -0.07221 30 1PY 0.00701 -0.02666 0.02944 0.07222 0.02695 31 1PZ 0.02011 -0.02000 0.01847 0.12799 0.04459 32 14 H 1S 0.07759 0.00759 0.00452 0.00086 0.01641 33 15 H 1S -0.01274 -0.01991 0.55289 0.07285 -0.80670 34 16 H 1S -0.01991 -0.01274 0.01343 0.01322 0.00996 26 27 28 29 30 26 1PZ 1.07119 27 12 H 1S 0.70754 0.85078 28 13 C 1S 0.01851 0.00452 1.12398 29 1PX 0.12799 0.00084 0.03119 0.98519 30 1PY -0.04458 -0.01641 0.03048 -0.00294 1.08815 31 1PZ -0.11520 0.00244 0.03544 0.02439 -0.04792 32 14 H 1S 0.00243 0.04888 0.55215 0.24699 -0.30672 33 15 H 1S -0.10562 -0.00635 0.01343 0.01320 -0.00995 34 16 H 1S -0.00218 0.00060 0.55288 0.07283 0.80674 31 32 33 34 31 1PZ 1.07114 32 14 H 1S 0.70756 0.85079 33 15 H 1S -0.00217 0.00060 0.86532 34 16 H 1S -0.10544 -0.00635 0.00219 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02274 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11902 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 1.02288 7 1PY 0.00000 1.02276 8 1PZ 0.00000 0.00000 1.11571 9 3 H 1S 0.00000 0.00000 0.00000 0.86254 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 5 H 1S 0.85612 12 6 H 1S 0.00000 0.86254 13 7 C 1S 0.00000 0.00000 1.10058 14 1PX 0.00000 0.00000 0.00000 1.00955 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 1.05069 17 8 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00957 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 H 1S 0.86249 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98521 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 26 1PZ 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 1PZ 1.07119 27 12 H 1S 0.00000 0.85078 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98519 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 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 1.07114 32 14 H 1S 0.00000 0.85079 33 15 H 1S 0.00000 0.00000 0.86532 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02284 3 1PY 1.02274 4 1PZ 1.11573 5 2 C 1S 1.11902 6 1PX 1.02288 7 1PY 1.02276 8 1PZ 1.11571 9 3 H 1S 0.86254 10 4 H 1S 0.85613 11 5 H 1S 0.85612 12 6 H 1S 0.86254 13 7 C 1S 1.10058 14 1PX 1.00955 15 1PY 0.99309 16 1PZ 1.05069 17 8 C 1S 1.10057 18 1PX 1.00957 19 1PY 0.99307 20 1PZ 1.05066 21 9 H 1S 0.86249 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98521 25 1PY 1.08814 26 1PZ 1.07119 27 12 H 1S 0.85078 28 13 C 1S 1.12398 29 1PX 0.98519 30 1PY 1.08815 31 1PZ 1.07114 32 14 H 1S 0.85079 33 15 H 1S 0.86532 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280373 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862537 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.153912 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850778 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 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.268460 0.000000 0.000000 0.000000 14 H 0.000000 0.850790 0.000000 0.000000 15 H 0.000000 0.000000 0.865323 0.000000 16 H 0.000000 0.000000 0.000000 0.865332 Mulliken charges: 1 1 C -0.280336 2 C -0.280373 3 H 0.137463 4 H 0.143868 5 H 0.143878 6 H 0.137457 7 C -0.153912 8 C -0.153863 9 H 0.137507 10 H 0.137505 11 C -0.268510 12 H 0.149222 13 C -0.268460 14 H 0.149210 15 H 0.134677 16 H 0.134668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 2 C 0.000962 7 C -0.016404 8 C -0.016359 11 C 0.015388 13 C 0.015418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5518 N-N= 1.440484383961D+02 E-N=-2.461466550626D+02 KE=-2.102705902496D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057679 -1.075227 2 O -0.952658 -0.971416 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751862 -0.777572 6 O -0.656487 -0.680197 7 O -0.619275 -0.613100 8 O -0.588281 -0.586497 9 O -0.530483 -0.499582 10 O -0.512338 -0.489801 11 O -0.501756 -0.505148 12 O -0.462268 -0.453813 13 O -0.461069 -0.480603 14 O -0.440239 -0.447721 15 O -0.429252 -0.457692 16 O -0.327558 -0.360852 17 O -0.325335 -0.354723 18 V 0.017318 -0.260065 19 V 0.030665 -0.254556 20 V 0.098253 -0.218323 21 V 0.184932 -0.168049 22 V 0.193654 -0.188142 23 V 0.209688 -0.151718 24 V 0.210096 -0.237053 25 V 0.216286 -0.211598 26 V 0.218218 -0.178896 27 V 0.224910 -0.243693 28 V 0.228998 -0.244546 29 V 0.234939 -0.245875 30 V 0.238245 -0.189033 31 V 0.239722 -0.207092 32 V 0.244454 -0.201745 33 V 0.244609 -0.228605 34 V 0.249275 -0.209638 Total kinetic energy from orbitals=-2.102705902496D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C6H10|RT1714|13-Dec-2016|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4022571021,0.08161204 25,0.0135651346|C,-0.4111002988,-1.3001372725,0.0135659208|H,0.1205646 362,0.6344013977,0.783982092|H,-0.5529227178,0.6348646472,-0.905580882 8|H,-0.5685181535,-1.8514842123,-0.9055778496|H,0.1038921778,-1.859582 8373,0.7844441272|C,-3.1183736681,0.1139838764,-0.0457385609|C,-3.1275 323784,-1.2971553653,-0.0461257723|H,-3.6932392733,0.6352091754,-0.810 7294133|H,-3.7090618327,-1.8104394216,-0.8114555182|C,-2.2598636145,-2 .0076899854,0.7576326862|H,-1.9514775031,-1.6396624932,1.7312238887|C, -2.2413965324,0.8126905117,0.75831464|H,-1.9381689639,0.4402180294,1.7 318587755|H,-2.1517869002,-3.0787667183,0.649747542|H,-2.1195759953,1. 8823699056,0.6511471902||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 03|RMSD=2.499e-009|RMSF=2.442e-005|Dipole=0.2085325,-0.0013259,0.06040 44|PG=C01 [X(C6H10)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:27:21 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4022571021,0.0816120425,0.0135651346 C,0,-0.4111002988,-1.3001372725,0.0135659208 H,0,0.1205646362,0.6344013977,0.783982092 H,0,-0.5529227178,0.6348646472,-0.9055808828 H,0,-0.5685181535,-1.8514842123,-0.9055778496 H,0,0.1038921778,-1.8595828373,0.7844441272 C,0,-3.1183736681,0.1139838764,-0.0457385609 C,0,-3.1275323784,-1.2971553653,-0.0461257723 H,0,-3.6932392733,0.6352091754,-0.8107294133 H,0,-3.7090618327,-1.8104394216,-0.8114555182 C,0,-2.2598636145,-2.0076899854,0.7576326862 H,0,-1.9514775031,-1.6396624932,1.7312238887 C,0,-2.2413965324,0.8126905117,0.75831464 H,0,-1.9381689639,0.4402180294,1.7318587755 H,0,-2.1517869002,-3.0787667183,0.649747542 H,0,-2.1195759953,1.8823699056,0.6511471902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.3324 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1148 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.332 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.2736 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4112 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9037 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6501 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.8863 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 98.5997 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 114.2112 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 89.5907 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 73.4589 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 90.0742 calculate D2E/DX2 analytically ! ! A9 A(4,1,14) 117.0615 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 120.6545 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 120.9048 calculate D2E/DX2 analytically ! ! A12 A(1,2,11) 109.8871 calculate D2E/DX2 analytically ! ! A13 A(1,2,12) 98.6163 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 114.2172 calculate D2E/DX2 analytically ! ! A15 A(5,2,11) 90.0693 calculate D2E/DX2 analytically ! ! A16 A(5,2,12) 117.0549 calculate D2E/DX2 analytically ! ! A17 A(6,2,11) 89.5665 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.3405 calculate D2E/DX2 analytically ! ! A19 A(8,7,13) 120.7082 calculate D2E/DX2 analytically ! ! A20 A(9,7,13) 120.1458 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 118.3395 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 120.7117 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 120.1441 calculate D2E/DX2 analytically ! ! A24 A(2,11,8) 99.9331 calculate D2E/DX2 analytically ! ! A25 A(2,11,15) 102.0529 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 121.7702 calculate D2E/DX2 analytically ! ! A27 A(8,11,15) 120.967 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 113.371 calculate D2E/DX2 analytically ! ! A29 A(6,12,11) 81.4048 calculate D2E/DX2 analytically ! ! A30 A(1,13,7) 99.9323 calculate D2E/DX2 analytically ! ! A31 A(1,13,16) 102.0639 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 121.762 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 120.9646 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 113.3665 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -155.5239 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0522 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) 102.0083 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) 75.8252 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0192 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 155.5954 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,11) -102.4486 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) -128.6317 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) 102.4905 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,6) -101.9333 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,11) 0.0228 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,12) -26.1603 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,5) 128.6614 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,6) -75.7625 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,11) 26.1936 calculate D2E/DX2 analytically ! ! D16 D(14,1,2,12) 0.0105 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,7) -52.0904 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) -176.9493 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,7) -175.019 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,16) 60.122 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,7) 70.7697 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,16) -54.0893 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,8) 52.0514 calculate D2E/DX2 analytically ! ! D24 D(1,2,11,15) 176.9093 calculate D2E/DX2 analytically ! ! D25 D(5,2,11,8) -70.8115 calculate D2E/DX2 analytically ! ! D26 D(5,2,11,15) 54.0464 calculate D2E/DX2 analytically ! ! D27 D(6,2,11,8) 174.9711 calculate D2E/DX2 analytically ! ! D28 D(6,2,11,15) -60.171 calculate D2E/DX2 analytically ! ! D29 D(11,6,12,2) -49.9156 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,10) 0.0044 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,11) 169.7459 calculate D2E/DX2 analytically ! ! D32 D(13,7,8,10) -169.7329 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,11) 0.0086 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,1) 59.6237 calculate D2E/DX2 analytically ! ! D35 D(8,7,13,14) -33.4619 calculate D2E/DX2 analytically ! ! D36 D(8,7,13,16) 170.265 calculate D2E/DX2 analytically ! ! D37 D(9,7,13,1) -109.9289 calculate D2E/DX2 analytically ! ! D38 D(9,7,13,14) 156.9854 calculate D2E/DX2 analytically ! ! D39 D(9,7,13,16) 0.7124 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,2) -59.623 calculate D2E/DX2 analytically ! ! D41 D(7,8,11,12) 33.4298 calculate D2E/DX2 analytically ! ! D42 D(7,8,11,15) -170.2522 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,2) 109.934 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -157.0132 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,15) -0.6953 calculate D2E/DX2 analytically ! ! D46 D(8,11,12,6) -122.7224 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,6) 79.3138 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402257 0.081612 0.013565 2 6 0 -0.411100 -1.300137 0.013566 3 1 0 0.120565 0.634401 0.783982 4 1 0 -0.552923 0.634865 -0.905581 5 1 0 -0.568518 -1.851484 -0.905578 6 1 0 0.103892 -1.859583 0.784444 7 6 0 -3.118374 0.113984 -0.045739 8 6 0 -3.127532 -1.297155 -0.046126 9 1 0 -3.693239 0.635209 -0.810729 10 1 0 -3.709062 -1.810439 -0.811456 11 6 0 -2.259864 -2.007690 0.757633 12 1 0 -1.951478 -1.639662 1.731224 13 6 0 -2.241397 0.812691 0.758315 14 1 0 -1.938169 0.440218 1.731859 15 1 0 -2.151787 -3.078767 0.649748 16 1 0 -2.119576 1.882370 0.651147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 H 1.082802 2.149104 0.000000 4 H 1.083337 2.146899 1.818848 0.000000 5 H 2.146934 1.083323 3.083679 2.486398 0.000000 6 H 2.149111 1.082797 2.494040 3.083806 1.818894 7 C 2.716957 3.054928 3.383784 2.755392 3.332289 8 C 3.054781 2.717089 3.869125 3.331663 2.755811 9 H 3.437513 3.898393 4.133788 3.141749 3.994562 10 H 3.898137 3.437676 4.815465 3.993693 3.142222 11 C 2.893013 2.114756 3.556372 3.558514 2.377250 12 H 2.883266 2.332035 3.219005 3.752622 2.984991 13 C 2.114607 2.892866 2.368820 2.377207 3.558776 14 H 2.332414 2.883280 2.274766 2.985445 3.752854 15 H 3.667912 2.568704 4.355367 4.332029 2.536139 16 H 2.568740 3.667936 2.567742 2.536548 4.332533 6 7 8 9 10 6 H 0.000000 7 C 3.868742 0.000000 8 C 3.383530 1.411169 0.000000 9 H 4.815265 1.089659 2.153759 0.000000 10 H 4.133755 2.153750 1.089664 2.445700 0.000000 11 C 2.368543 2.425684 1.379759 3.391053 2.145022 12 H 2.273610 2.755815 2.158562 3.830183 3.095721 13 C 3.555574 1.379776 2.425657 2.145052 3.391022 14 H 3.218182 2.158510 2.755772 3.095650 3.830139 15 H 2.567614 3.407587 2.147198 4.278164 2.483722 16 H 4.354743 2.147193 3.407572 2.483729 4.278144 11 12 13 14 15 11 C 0.000000 12 H 1.085553 0.000000 13 C 2.820441 2.654174 0.000000 14 H 2.654215 2.079923 1.085574 0.000000 15 H 1.081908 1.811280 3.894003 3.687798 0.000000 16 H 3.894045 3.687755 1.081915 1.811256 4.961241 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 1.456432 0.690870 -0.254240 2 6 0 1.456532 -0.690908 -0.253972 3 1 0 1.983753 1.247180 0.510556 4 1 0 1.292513 1.242958 -1.171817 5 1 0 1.293011 -1.243440 -1.171337 6 1 0 1.983228 -1.246860 0.511507 7 6 0 -1.260311 0.705655 -0.284924 8 6 0 -1.260340 -0.705514 -0.285038 9 1 0 -1.846567 1.223001 -1.043881 10 1 0 -1.846567 -1.222699 -1.044133 11 6 0 -0.379671 -1.410264 0.509623 12 1 0 -0.063432 -1.040060 1.479864 13 6 0 -0.379452 1.410177 0.509756 14 1 0 -0.063579 1.039863 1.480097 15 1 0 -0.265807 -2.480640 0.400740 16 1 0 -0.265693 2.480602 0.401176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993388 3.8662055 2.4556537 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752257378341 1.305554637524 -0.480443834436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.752447182757 -1.305626571508 -0.479937833553 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 H3 Shell 3 S 6 bf 9 - 9 3.748750018434 2.356828434719 0.964810414509 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 H4 Shell 4 S 6 bf 10 - 10 2.442495232913 2.348849463222 -2.214413044432 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 H5 Shell 5 S 6 bf 11 - 11 2.443436176593 -2.349761197066 -2.213505793756 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 12 - 12 3.747758364419 -2.356223692873 0.966608265934 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 C7 Shell 7 SP 6 bf 13 - 16 -2.381643354687 1.333494217839 -0.538428943119 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 C8 Shell 8 SP 6 bf 17 - 20 -2.381698005502 -1.333228740148 -0.538642842424 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 H9 Shell 9 S 6 bf 21 - 21 -3.489505023243 2.311137077124 -1.972648877872 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 H10 Shell 10 S 6 bf 22 - 22 -3.489505557461 -2.310565889261 -1.973124573275 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 C11 Shell 11 SP 6 bf 23 - 26 -0.717473601140 -2.665012415797 0.963047797754 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 H12 Shell 12 S 6 bf 27 - 27 -0.119869558203 -1.965428161393 2.796538229140 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 -0.717060129505 2.664848697284 0.963298335971 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 -0.120147694898 1.965057025197 2.796978556007 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 -0.502301858813 -4.687729736560 0.757288269716 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 -0.502086921319 4.687657725721 0.758112472878 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 144.0484383961 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\rt1714\Desktop\computational lab\Exercise 1\2nd try\TS with jmol\Exercise 1 TS_rt.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) = 0.112860300249 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.68D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.44D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.88D-09 Max=7.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.27710 0.50609 -0.11949 -0.12826 -0.40892 2 1PX -0.04594 0.04483 0.03282 -0.05739 -0.03688 3 1PY -0.06286 -0.14400 -0.08518 0.08315 -0.27840 4 1PZ 0.01261 -0.00504 -0.01093 0.06224 0.00322 5 2 C 1S 0.27711 0.50613 0.11933 -0.12806 0.40896 6 1PX -0.04595 0.04478 -0.03283 -0.05737 0.03690 7 1PY 0.06286 0.14398 -0.08523 -0.08327 -0.27839 8 1PZ 0.01259 -0.00508 0.01096 0.06226 -0.00307 9 3 H 1S 0.11325 0.21065 -0.07941 -0.01912 -0.28966 10 4 H 1S 0.11894 0.19658 -0.08213 -0.05956 -0.27189 11 5 H 1S 0.11893 0.19661 0.08208 -0.05942 0.27191 12 6 H 1S 0.11328 0.21066 0.07937 -0.01894 0.28968 13 7 C 1S 0.42068 -0.30417 -0.28780 -0.26955 0.18339 14 1PX 0.08921 0.01583 -0.08315 0.14991 -0.01607 15 1PY -0.06850 0.06945 -0.20461 0.20391 0.12113 16 1PZ 0.05898 -0.01161 -0.06469 0.17737 0.00866 17 8 C 1S 0.42069 -0.30412 0.28784 -0.26966 -0.18325 18 1PX 0.08921 0.01585 0.08312 0.14989 0.01596 19 1PY 0.06848 -0.06948 -0.20463 -0.20388 0.12130 20 1PZ 0.05900 -0.01160 0.06467 0.17733 -0.00875 21 9 H 1S 0.13868 -0.12369 -0.13516 -0.18303 0.11924 22 10 H 1S 0.13869 -0.12367 0.13518 -0.18309 -0.11914 23 11 C 1S 0.34939 -0.08926 0.47059 0.36861 -0.04147 24 1PX -0.04141 0.11788 -0.05598 0.05859 0.16487 25 1PY 0.09847 -0.03986 -0.01111 -0.08493 -0.02306 26 1PZ -0.05781 0.03551 -0.05756 0.12102 0.05076 27 12 H 1S 0.16160 -0.00765 0.17525 0.23628 0.03402 28 13 C 1S 0.34937 -0.08937 -0.47056 0.36867 0.04123 29 1PX -0.04144 0.11790 0.05600 0.05847 -0.16487 30 1PY -0.09845 0.03983 -0.01114 0.08491 -0.02311 31 1PZ -0.05782 0.03550 0.05755 0.12103 -0.05074 32 14 H 1S 0.16158 -0.00773 -0.17523 0.23628 -0.03406 33 15 H 1S 0.12146 -0.01624 0.22681 0.21649 0.00730 34 16 H 1S 0.12145 -0.01630 -0.22680 0.21652 -0.00744 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 1 1 C 1S 0.14391 0.01034 -0.00304 -0.02077 -0.02205 2 1PX 0.03181 0.00553 0.20009 -0.10993 0.11561 3 1PY 0.09379 0.09564 0.04486 0.19112 0.56128 4 1PZ -0.04979 -0.13641 0.42609 -0.22209 0.03002 5 2 C 1S -0.14396 0.01041 -0.00310 -0.02083 -0.02201 6 1PX -0.03186 0.00556 0.19997 -0.10987 0.11562 7 1PY 0.09371 -0.09574 -0.04462 -0.19119 -0.56128 8 1PZ 0.04969 -0.13645 0.42620 -0.22202 0.03026 9 3 H 1S 0.07771 -0.02127 0.28213 -0.07446 0.25526 10 4 H 1S 0.12487 0.11918 -0.24199 0.19889 0.16991 11 5 H 1S -0.12483 0.11928 -0.24204 0.19884 0.16997 12 6 H 1S -0.07769 -0.02129 0.28214 -0.07448 0.25523 13 7 C 1S 0.28056 0.00136 0.02505 -0.01991 0.01974 14 1PX -0.07047 -0.13015 -0.20774 -0.18633 0.14043 15 1PY 0.16661 0.29726 -0.03794 -0.28612 -0.05514 16 1PZ -0.11741 -0.23150 -0.13251 -0.16007 0.07079 17 8 C 1S -0.28056 0.00136 0.02507 -0.01986 0.01983 18 1PX 0.07048 -0.13017 -0.20772 -0.18635 0.14045 19 1PY 0.16656 -0.29722 0.03797 0.28613 0.05510 20 1PZ 0.11740 -0.23157 -0.13249 -0.16010 0.07089 21 9 H 1S 0.25960 0.24382 0.13844 0.04711 -0.10225 22 10 H 1S -0.25957 0.24384 0.13844 0.04720 -0.10224 23 11 C 1S 0.23983 0.06013 -0.00927 -0.00427 -0.02883 24 1PX 0.14994 -0.01556 0.08324 0.24106 -0.00988 25 1PY -0.11920 -0.34623 -0.09881 -0.04809 0.04928 26 1PZ 0.25292 -0.15544 0.15875 0.30657 -0.14803 27 12 H 1S 0.24387 -0.14814 0.10462 0.23674 -0.10537 28 13 C 1S -0.23981 0.06017 -0.00928 -0.00424 -0.02881 29 1PX -0.14990 -0.01554 0.08328 0.24103 -0.00984 30 1PY -0.11911 0.34624 0.09885 0.04802 -0.04888 31 1PZ -0.25298 -0.15533 0.15873 0.30659 -0.14820 32 14 H 1S -0.24388 -0.14809 0.10456 0.23675 -0.10556 33 15 H 1S 0.18746 0.26315 0.05776 0.03523 -0.03409 34 16 H 1S -0.18743 0.26314 0.05782 0.03524 -0.03380 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 1 1 C 1S -0.02233 -0.01005 0.00132 -0.00359 0.00033 2 1PX -0.00034 -0.30573 -0.11328 -0.16841 0.15826 3 1PY -0.00371 -0.03429 0.00253 0.10857 0.00108 4 1PZ -0.04557 0.18398 -0.27365 0.04890 0.37578 5 2 C 1S 0.02235 -0.01012 -0.00093 -0.00363 -0.00039 6 1PX 0.00017 -0.30089 0.12486 -0.16823 -0.15858 7 1PY -0.00332 0.03441 0.00120 -0.10855 0.00089 8 1PZ 0.04544 0.19484 0.26625 0.04935 -0.37563 9 3 H 1S -0.03509 -0.02929 -0.20499 0.00862 0.28229 10 4 H 1S 0.02448 -0.08763 0.20172 0.03153 -0.27939 11 5 H 1S -0.02453 -0.09576 -0.19804 0.03117 0.27928 12 6 H 1S 0.03486 -0.02085 0.20596 0.00899 -0.28237 13 7 C 1S -0.06366 -0.02442 -0.06515 -0.04690 -0.02036 14 1PX -0.14294 0.28953 0.24543 0.04188 0.14747 15 1PY 0.00416 -0.18504 -0.02144 0.38725 0.00574 16 1PZ -0.20136 -0.27223 0.21194 -0.19857 0.13718 17 8 C 1S 0.06364 -0.02179 0.06599 -0.04703 0.02024 18 1PX 0.14279 0.27972 -0.25671 0.04255 -0.14703 19 1PY 0.00399 0.18404 -0.02936 -0.38721 0.00503 20 1PZ 0.20133 -0.28024 -0.20124 -0.19804 -0.13796 21 9 H 1S 0.12705 -0.05970 -0.27126 0.22288 -0.16173 22 10 H 1S -0.12694 -0.04902 0.27376 0.22214 0.16221 23 11 C 1S 0.05077 0.00590 -0.05282 -0.00573 -0.01044 24 1PX -0.08745 0.31493 0.10772 0.07387 0.10634 25 1PY 0.48469 -0.04596 0.01258 0.32980 0.05737 26 1PZ 0.11763 -0.22062 0.29900 0.03686 0.23685 27 12 H 1S 0.18670 -0.08727 0.20226 0.15814 0.18480 28 13 C 1S -0.05075 0.00805 0.05251 -0.00579 0.01050 29 1PX 0.08747 0.31058 -0.12012 0.07426 -0.10585 30 1PY 0.48470 0.04641 0.01040 -0.33003 0.05663 31 1PZ -0.11744 -0.23215 -0.29000 0.03780 -0.23689 32 14 H 1S -0.18662 -0.09514 -0.19848 0.15888 -0.18444 33 15 H 1S -0.34733 0.08373 -0.05567 -0.26957 -0.06288 34 16 H 1S 0.34732 0.08584 0.05193 -0.26985 0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S 0.02507 -0.07528 -0.04525 -0.07010 0.05845 2 1PX 0.22129 0.47577 0.21346 0.48745 -0.34853 3 1PY 0.02201 -0.10007 -0.04203 -0.07029 0.05628 4 1PZ -0.11018 -0.18511 -0.09060 -0.19711 0.14650 5 2 C 1S -0.02617 -0.07484 -0.04539 0.06993 -0.05838 6 1PX -0.21455 0.47908 0.21465 -0.48711 0.34854 7 1PY 0.02350 0.09970 0.04217 -0.07010 0.05621 8 1PZ 0.10746 -0.18633 -0.09095 0.19671 -0.14628 9 3 H 1S 0.05216 -0.01055 -0.04863 0.04301 0.00080 10 4 H 1S 0.07542 -0.02394 -0.04275 0.03115 -0.00186 11 5 H 1S -0.07581 -0.02303 -0.04272 -0.03132 0.00195 12 6 H 1S -0.05223 -0.00968 -0.04850 -0.04297 -0.00091 13 7 C 1S -0.00050 -0.00639 0.00428 -0.01679 -0.05370 14 1PX -0.20416 0.34315 -0.22928 0.34329 0.30364 15 1PY 0.03512 -0.02208 0.04735 -0.00923 -0.00289 16 1PZ 0.25205 -0.29849 0.20943 -0.29231 -0.29860 17 8 C 1S 0.00043 -0.00638 0.00425 0.01678 0.05368 18 1PX 0.20913 0.34021 -0.22860 -0.34381 -0.30367 19 1PY 0.03545 0.02159 -0.04736 -0.00935 -0.00291 20 1PZ -0.25629 -0.29477 0.20882 0.29272 0.29854 21 9 H 1S -0.05364 0.00706 0.03351 0.01102 0.00102 22 10 H 1S 0.05373 0.00627 0.03352 -0.01096 -0.00106 23 11 C 1S 0.05774 0.04408 0.08119 -0.01813 0.04916 24 1PX 0.46815 0.03199 0.47970 0.03083 0.34785 25 1PY 0.16030 0.03714 0.14468 -0.00624 0.09819 26 1PZ -0.26436 0.04435 -0.28384 -0.02195 -0.18005 27 12 H 1S 0.00732 0.09698 -0.01187 -0.07274 -0.01724 28 13 C 1S -0.05721 0.04490 0.08125 0.01830 -0.04924 29 1PX -0.46760 0.03865 0.47971 -0.02977 -0.34795 30 1PY 0.15974 -0.03942 -0.14464 -0.00657 0.09819 31 1PZ 0.26491 0.04059 -0.28384 0.02127 0.18006 32 14 H 1S -0.00592 0.09712 -0.01208 0.07274 0.01730 33 15 H 1S -0.04133 -0.00843 -0.00705 -0.00186 0.02131 34 16 H 1S 0.04124 -0.00901 -0.00710 0.00186 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01087 0.00313 -0.20533 -0.02328 -0.01619 2 1PX 0.00023 -0.01144 0.06662 -0.17281 0.00060 3 1PY 0.02355 0.00181 0.62730 -0.02661 -0.01640 4 1PZ -0.00048 -0.00455 -0.02937 -0.39903 0.04801 5 2 C 1S 0.01088 0.00310 0.20490 -0.02671 -0.01640 6 1PX -0.00022 -0.01140 -0.06953 -0.17131 0.00054 7 1PY 0.02354 -0.00193 0.62767 0.01610 0.01613 8 1PZ 0.00051 -0.00456 0.02252 -0.39960 0.04790 9 3 H 1S -0.00908 0.00540 -0.16211 0.41379 -0.02818 10 4 H 1S -0.00326 -0.00749 -0.16966 -0.36428 0.06371 11 5 H 1S 0.00329 -0.00753 0.16367 -0.36696 0.06364 12 6 H 1S 0.00903 0.00535 0.16890 0.41107 -0.02812 13 7 C 1S -0.14351 0.07217 0.00645 0.02413 0.24202 14 1PX 0.05722 0.29673 0.00670 0.00117 0.07246 15 1PY 0.56929 0.06211 -0.03679 0.01768 0.15067 16 1PZ 0.04744 0.29509 -0.00624 0.00467 0.06984 17 8 C 1S 0.14356 0.07209 -0.00595 0.02437 0.24194 18 1PX -0.05704 0.29665 -0.00658 0.00128 0.07236 19 1PY 0.56926 -0.06241 -0.03714 -0.01699 -0.15073 20 1PZ -0.04722 0.29516 0.00641 0.00459 0.06975 21 9 H 1S -0.11065 0.31074 0.01437 -0.02097 -0.16596 22 10 H 1S 0.11077 0.31070 -0.01470 -0.02079 -0.16601 23 11 C 1S 0.03950 -0.14393 -0.02946 -0.01864 -0.14562 24 1PX -0.12992 0.22036 0.00114 0.00925 0.10926 25 1PY 0.22581 -0.08922 0.00151 -0.04022 -0.40391 26 1PZ -0.02686 0.31186 -0.00574 -0.01837 -0.07996 27 12 H 1S -0.07528 -0.20597 0.02002 0.03874 0.28623 28 13 C 1S -0.03956 -0.14394 0.02901 -0.01904 -0.14566 29 1PX 0.13005 0.22031 -0.00093 0.00924 0.10939 30 1PY 0.22586 0.08904 0.00236 0.04016 0.40393 31 1PZ 0.02705 0.31193 0.00543 -0.01841 -0.07982 32 14 H 1S 0.07518 -0.20604 -0.01924 0.03899 0.28617 33 15 H 1S 0.24689 0.04551 0.02631 -0.02853 -0.29797 34 16 H 1S -0.24688 0.04566 -0.02688 -0.02814 -0.29795 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S 0.00718 -0.08920 0.09903 0.47078 -0.02647 2 1PX 0.01923 -0.03856 0.02241 0.13183 0.00503 3 1PY -0.00763 0.02393 0.06801 -0.03109 0.04029 4 1PZ -0.00270 -0.01464 -0.01965 0.06229 0.02912 5 2 C 1S -0.00717 0.08934 0.09952 -0.47078 0.02656 6 1PX -0.01921 0.03852 0.02249 -0.13171 -0.00500 7 1PY -0.00763 0.02384 -0.06793 -0.03111 0.04020 8 1PZ 0.00275 0.01455 -0.01959 -0.06238 -0.02914 9 3 H 1S -0.00321 0.07185 -0.07805 -0.40762 -0.02349 10 4 H 1S -0.00439 0.03595 -0.10350 -0.25307 0.01863 11 5 H 1S 0.00443 -0.03618 -0.10380 0.25306 -0.01871 12 6 H 1S 0.00315 -0.07187 -0.07837 0.40763 0.02339 13 7 C 1S -0.35235 0.34005 -0.00628 0.07400 -0.15120 14 1PX -0.24861 -0.13168 -0.05827 -0.04263 -0.07865 15 1PY -0.03123 -0.05531 -0.03303 0.00454 0.28448 16 1PZ -0.17380 -0.15568 -0.08045 -0.07048 -0.10164 17 8 C 1S 0.35236 -0.34008 -0.00591 -0.07412 0.15139 18 1PX 0.24866 0.13167 -0.05838 0.04257 0.07862 19 1PY -0.03128 -0.05529 0.03309 0.00465 0.28431 20 1PZ 0.17392 0.15568 -0.08059 0.07041 0.10164 21 9 H 1S 0.04846 -0.39968 -0.05176 -0.11441 -0.11044 22 10 H 1S -0.04836 0.39973 -0.05216 0.11449 0.11019 23 11 C 1S -0.21349 0.16689 0.39952 -0.00812 0.18661 24 1PX 0.23212 0.01957 0.04609 0.01072 0.05097 25 1PY -0.03890 0.11579 -0.14293 0.01559 -0.36971 26 1PZ 0.34125 0.15129 0.14463 -0.01109 -0.00777 27 12 H 1S -0.20123 -0.31430 -0.32088 -0.00335 -0.02473 28 13 C 1S 0.21339 -0.16664 0.39962 0.00861 -0.18672 29 1PX -0.23212 -0.01948 0.04597 -0.01072 -0.05088 30 1PY -0.03870 0.11599 0.14280 0.01570 -0.36979 31 1PZ -0.34130 -0.15127 0.14476 0.01123 0.00776 32 14 H 1S 0.20135 0.31419 -0.32104 0.00294 0.02472 33 15 H 1S 0.14842 0.00136 -0.38462 0.00019 -0.43424 34 16 H 1S -0.14847 -0.00169 -0.38459 -0.00060 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S -0.04522 0.10349 -0.36047 -0.06462 2 1PX -0.00379 -0.16458 -0.05034 0.01035 3 1PY -0.03329 -0.00843 -0.27282 -0.01608 4 1PZ 0.00749 -0.45060 0.05264 -0.00126 5 2 C 1S -0.04512 -0.11159 -0.35783 0.06499 6 1PX -0.00376 0.16325 -0.05396 -0.01029 7 1PY 0.03327 -0.00206 0.27299 -0.01636 8 1PZ 0.00742 0.45177 0.04228 0.00125 9 3 H 1S 0.04096 0.27480 0.32836 0.05591 10 4 H 1S 0.04577 -0.42205 0.37908 0.05645 11 5 H 1S 0.04567 0.43052 0.36934 -0.05680 12 6 H 1S 0.04089 -0.26738 0.33431 -0.05629 13 7 C 1S -0.29826 -0.01247 0.01781 0.06270 14 1PX 0.06813 -0.01068 -0.03859 -0.19801 15 1PY -0.24336 0.02381 0.01480 0.05213 16 1PZ 0.12824 -0.01423 -0.02871 -0.26122 17 8 C 1S -0.29814 0.01288 0.01746 -0.06276 18 1PX 0.06807 0.00981 -0.03855 0.19805 19 1PY 0.24353 0.02347 -0.01523 0.05213 20 1PZ 0.12821 0.01359 -0.02870 0.26128 21 9 H 1S 0.39646 -0.01139 -0.05150 -0.28372 22 10 H 1S 0.39637 0.01023 -0.05137 0.28381 23 11 C 1S 0.09255 0.00006 0.10165 -0.31168 24 1PX -0.12667 0.00519 0.04622 -0.02367 25 1PY -0.14334 -0.02424 0.01155 -0.08974 26 1PZ -0.22865 -0.00971 0.05704 -0.17359 27 12 H 1S 0.17192 0.01442 -0.12853 0.38447 28 13 C 1S 0.09237 0.00229 0.10190 0.31159 29 1PX -0.12664 -0.00412 0.04630 0.02350 30 1PY 0.14318 -0.02441 -0.01115 -0.08969 31 1PZ -0.22855 0.01099 0.05694 0.17351 32 14 H 1S 0.17189 -0.01731 -0.12848 -0.38429 33 15 H 1S -0.19935 -0.02510 -0.06135 0.10414 34 16 H 1S -0.19906 0.02360 -0.06194 -0.10414 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.01112 1.02284 3 1PY 0.05838 0.00968 1.02274 4 1PZ -0.00609 0.03900 -0.00815 1.11573 5 2 C 1S 0.30556 -0.07382 -0.49435 0.03032 1.11902 6 1PX -0.07398 0.66196 -0.05174 -0.22478 0.01117 7 1PY 0.49434 0.05174 -0.64640 -0.01990 -0.05838 8 1PZ 0.03012 -0.22455 0.02022 0.19342 -0.00609 9 3 H 1S 0.55475 0.38370 0.39875 0.59513 -0.00971 10 4 H 1S 0.55445 -0.14442 0.39638 -0.69518 -0.00744 11 5 H 1S -0.00745 0.01683 0.01204 0.00265 0.55449 12 6 H 1S -0.00970 0.01894 0.01502 -0.01894 0.55474 13 7 C 1S -0.00181 0.00221 -0.00067 0.00572 -0.00624 14 1PX -0.02103 -0.00768 -0.02388 -0.00273 -0.03927 15 1PY 0.00429 -0.00048 0.00599 0.00784 0.00578 16 1PZ 0.02369 0.01321 0.02097 0.00326 0.02945 17 8 C 1S -0.00625 0.01329 -0.00012 -0.00548 -0.00180 18 1PX -0.03930 0.21609 -0.02929 -0.08624 -0.02102 19 1PY -0.00579 0.02321 -0.00578 -0.01109 -0.00430 20 1PZ 0.02946 -0.17251 0.02461 0.06738 0.02369 21 9 H 1S 0.00420 -0.02528 0.00142 0.00860 0.00346 22 10 H 1S 0.00346 -0.00328 0.00007 0.00160 0.00419 23 11 C 1S -0.00427 0.03247 -0.00093 -0.01398 0.01365 24 1PX 0.00869 0.00870 0.02248 -0.00303 0.10884 25 1PY -0.00408 0.00739 0.01017 -0.00282 0.04821 26 1PZ -0.01256 0.01819 -0.01455 -0.00981 -0.06669 27 12 H 1S -0.00850 0.05384 -0.00734 -0.01924 0.00532 28 13 C 1S 0.01371 -0.13451 0.01941 0.04802 -0.00427 29 1PX 0.10893 -0.39958 0.08572 0.17374 0.00869 30 1PY -0.04823 0.14901 -0.01731 -0.05795 0.00408 31 1PZ -0.06672 0.22204 -0.04991 -0.09431 -0.01256 32 14 H 1S 0.00531 -0.02227 -0.00136 0.01237 -0.00850 33 15 H 1S 0.00903 0.00544 -0.01366 -0.00214 -0.00498 34 16 H 1S -0.00498 0.00255 0.00106 -0.00025 0.00903 6 7 8 9 10 6 1PX 1.02288 7 1PY -0.00966 1.02276 8 1PZ 0.03900 0.00818 1.11571 9 3 H 1S 0.01902 -0.01502 -0.01895 0.86254 10 4 H 1S 0.01682 -0.01203 0.00266 -0.01060 0.85613 11 5 H 1S -0.14418 -0.39672 -0.69500 0.07691 -0.02615 12 6 H 1S 0.38340 -0.39847 0.59554 -0.02605 0.07693 13 7 C 1S 0.01329 0.00012 -0.00547 0.00802 0.00072 14 1PX 0.21621 0.02925 -0.08618 -0.03164 -0.02820 15 1PY -0.02321 -0.00577 0.01108 0.00795 0.00429 16 1PZ -0.17264 -0.02458 0.06735 0.03356 0.02077 17 8 C 1S 0.00221 0.00067 0.00572 0.00203 0.00161 18 1PX -0.00768 0.02388 -0.00271 0.00864 0.00247 19 1PY 0.00049 0.00599 -0.00785 0.00212 -0.00099 20 1PZ 0.01321 -0.02097 0.00326 -0.00718 -0.00103 21 9 H 1S -0.00329 -0.00007 0.00160 0.00015 0.00670 22 10 H 1S -0.02529 -0.00141 0.00858 0.00247 0.00308 23 11 C 1S -0.13444 -0.01936 0.04790 0.00897 0.00879 24 1PX -0.39967 -0.08565 0.17352 0.03441 0.03335 25 1PY -0.14904 -0.01729 0.05786 0.01418 0.01339 26 1PZ 0.22206 0.04988 -0.09424 -0.02082 -0.01840 27 12 H 1S -0.02232 0.00135 0.01241 0.00585 0.00253 28 13 C 1S 0.03247 0.00091 -0.01398 -0.00043 0.00668 29 1PX 0.00866 -0.02249 -0.00304 0.02494 0.01390 30 1PY -0.00738 0.01018 0.00282 -0.00039 -0.00272 31 1PZ 0.01818 0.01455 -0.00979 -0.01255 -0.01080 32 14 H 1S 0.05386 0.00733 -0.01922 0.00610 0.00105 33 15 H 1S 0.00254 -0.00107 -0.00024 -0.00197 -0.00232 34 16 H 1S 0.00545 0.01367 -0.00215 0.00682 0.00619 11 12 13 14 15 11 5 H 1S 0.85612 12 6 H 1S -0.01062 0.86254 13 7 C 1S 0.00161 0.00203 1.10058 14 1PX 0.00246 0.00862 -0.05280 1.00955 15 1PY 0.00099 -0.00211 0.02900 -0.02694 0.99309 16 1PZ -0.00103 -0.00717 -0.03459 0.00523 -0.02304 17 8 C 1S 0.00072 0.00801 0.28488 -0.01659 -0.48756 18 1PX -0.02825 -0.03161 -0.01658 0.36961 0.01358 19 1PY -0.00429 -0.00795 0.48755 -0.01360 -0.64807 20 1PZ 0.02080 0.03351 0.03094 -0.24233 -0.01660 21 9 H 1S 0.00308 0.00247 0.56722 -0.42558 0.38011 22 10 H 1S 0.00669 0.00015 -0.01954 0.00766 0.01995 23 11 C 1S 0.00668 -0.00043 -0.00277 0.00709 0.00749 24 1PX 0.01393 0.02496 0.00242 0.00222 -0.02565 25 1PY 0.00273 0.00040 -0.01311 0.01876 0.01553 26 1PZ -0.01081 -0.01256 -0.00891 0.01477 -0.00069 27 12 H 1S 0.00103 0.00617 -0.01654 0.03879 0.01710 28 13 C 1S 0.00882 0.00895 0.29854 0.36417 0.23879 29 1PX 0.03340 0.03434 -0.33412 0.19617 -0.30662 30 1PY -0.01341 -0.01415 -0.25602 -0.34410 -0.06641 31 1PZ -0.01843 -0.02079 -0.27031 -0.51679 -0.18067 32 14 H 1S 0.00253 0.00585 0.00167 -0.02992 -0.00607 33 15 H 1S 0.00620 0.00682 0.04892 -0.00308 -0.06706 34 16 H 1S -0.00233 -0.00197 -0.01343 -0.01605 -0.00252 16 17 18 19 20 16 1PZ 1.05069 17 8 C 1S 0.03085 1.10057 18 1PX -0.24237 -0.05279 1.00957 19 1PY 0.01646 -0.02898 0.02693 0.99307 20 1PZ 0.31144 -0.03462 0.00525 0.02304 1.05066 21 9 H 1S -0.56402 -0.01954 0.00766 -0.01995 -0.01001 22 10 H 1S -0.01001 0.56721 -0.42558 -0.38000 -0.56411 23 11 C 1S -0.01581 0.29856 0.36406 -0.23888 0.25178 24 1PX 0.02077 -0.33405 0.19635 0.30667 -0.62770 25 1PY -0.00114 0.25611 0.34416 -0.06652 0.12766 26 1PZ -0.01489 -0.27030 -0.51678 0.18070 0.07718 27 12 H 1S -0.03438 0.00167 -0.02990 0.00608 0.00065 28 13 C 1S 0.25170 -0.00277 0.00709 -0.00748 -0.01580 29 1PX -0.62778 0.00241 0.00221 0.02566 0.02078 30 1PY -0.12760 0.01311 -0.01876 0.01552 0.00114 31 1PZ 0.07715 -0.00890 0.01476 0.00069 -0.01488 32 14 H 1S 0.00068 -0.01653 0.03880 -0.01709 -0.03438 33 15 H 1S 0.00971 -0.01343 -0.01602 0.00253 -0.00268 34 16 H 1S -0.00266 0.04892 -0.00307 0.06705 0.00971 21 22 23 24 25 21 9 H 1S 0.86249 22 10 H 1S -0.01509 0.86250 23 11 C 1S 0.03982 -0.01270 1.12398 24 1PX -0.05910 0.01421 0.03115 0.98521 25 1PY 0.02668 -0.00702 -0.03051 0.00294 1.08814 26 1PZ -0.02000 0.02010 0.03546 0.02438 0.04792 27 12 H 1S 0.00759 0.07759 0.55216 0.24715 0.30661 28 13 C 1S -0.01270 0.03981 -0.03375 -0.04139 -0.02946 29 1PX 0.01421 -0.05911 -0.04132 -0.22920 -0.07221 30 1PY 0.00701 -0.02666 0.02944 0.07222 0.02695 31 1PZ 0.02011 -0.02000 0.01847 0.12799 0.04459 32 14 H 1S 0.07759 0.00759 0.00452 0.00086 0.01641 33 15 H 1S -0.01274 -0.01991 0.55289 0.07285 -0.80670 34 16 H 1S -0.01991 -0.01274 0.01343 0.01322 0.00996 26 27 28 29 30 26 1PZ 1.07119 27 12 H 1S 0.70754 0.85078 28 13 C 1S 0.01851 0.00452 1.12398 29 1PX 0.12799 0.00084 0.03119 0.98519 30 1PY -0.04458 -0.01641 0.03048 -0.00294 1.08815 31 1PZ -0.11520 0.00244 0.03544 0.02439 -0.04792 32 14 H 1S 0.00243 0.04888 0.55215 0.24699 -0.30672 33 15 H 1S -0.10562 -0.00635 0.01343 0.01320 -0.00995 34 16 H 1S -0.00218 0.00060 0.55288 0.07283 0.80674 31 32 33 34 31 1PZ 1.07114 32 14 H 1S 0.70756 0.85079 33 15 H 1S -0.00217 0.00060 0.86532 34 16 H 1S -0.10544 -0.00635 0.00219 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02274 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11902 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 1.02288 7 1PY 0.00000 1.02276 8 1PZ 0.00000 0.00000 1.11571 9 3 H 1S 0.00000 0.00000 0.00000 0.86254 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 5 H 1S 0.85612 12 6 H 1S 0.00000 0.86254 13 7 C 1S 0.00000 0.00000 1.10058 14 1PX 0.00000 0.00000 0.00000 1.00955 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 1.05069 17 8 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00957 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 H 1S 0.86249 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98521 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 26 1PZ 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 1PZ 1.07119 27 12 H 1S 0.00000 0.85078 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98519 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 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 1.07114 32 14 H 1S 0.00000 0.85079 33 15 H 1S 0.00000 0.00000 0.86532 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02284 3 1PY 1.02274 4 1PZ 1.11573 5 2 C 1S 1.11902 6 1PX 1.02288 7 1PY 1.02276 8 1PZ 1.11571 9 3 H 1S 0.86254 10 4 H 1S 0.85613 11 5 H 1S 0.85612 12 6 H 1S 0.86254 13 7 C 1S 1.10058 14 1PX 1.00955 15 1PY 0.99309 16 1PZ 1.05069 17 8 C 1S 1.10057 18 1PX 1.00957 19 1PY 0.99307 20 1PZ 1.05066 21 9 H 1S 0.86249 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98521 25 1PY 1.08814 26 1PZ 1.07119 27 12 H 1S 0.85078 28 13 C 1S 1.12398 29 1PX 0.98519 30 1PY 1.08815 31 1PZ 1.07114 32 14 H 1S 0.85079 33 15 H 1S 0.86532 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280373 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862537 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.153912 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850778 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 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.268460 0.000000 0.000000 0.000000 14 H 0.000000 0.850790 0.000000 0.000000 15 H 0.000000 0.000000 0.865323 0.000000 16 H 0.000000 0.000000 0.000000 0.865332 Mulliken charges: 1 1 C -0.280336 2 C -0.280373 3 H 0.137463 4 H 0.143868 5 H 0.143878 6 H 0.137457 7 C -0.153912 8 C -0.153863 9 H 0.137507 10 H 0.137505 11 C -0.268510 12 H 0.149222 13 C -0.268460 14 H 0.149210 15 H 0.134677 16 H 0.134668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 2 C 0.000962 7 C -0.016404 8 C -0.016359 11 C 0.015388 13 C 0.015418 APT charges: 1 1 C -0.303791 2 C -0.303830 3 H 0.150725 4 H 0.135729 5 H 0.135766 6 H 0.150692 7 C -0.194433 8 C -0.194284 9 H 0.154300 10 H 0.154271 11 C -0.219861 12 H 0.122242 13 C -0.219742 14 H 0.122216 15 H 0.154963 16 H 0.154962 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017337 2 C -0.017372 7 C -0.040133 8 C -0.040013 11 C 0.057344 13 C 0.057437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5518 N-N= 1.440484383961D+02 E-N=-2.461466550606D+02 KE=-2.102705902553D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057679 -1.075227 2 O -0.952658 -0.971416 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751862 -0.777572 6 O -0.656487 -0.680197 7 O -0.619275 -0.613100 8 O -0.588281 -0.586497 9 O -0.530483 -0.499582 10 O -0.512338 -0.489801 11 O -0.501756 -0.505148 12 O -0.462268 -0.453813 13 O -0.461069 -0.480603 14 O -0.440239 -0.447721 15 O -0.429252 -0.457692 16 O -0.327558 -0.360852 17 O -0.325335 -0.354723 18 V 0.017318 -0.260065 19 V 0.030665 -0.254556 20 V 0.098253 -0.218323 21 V 0.184932 -0.168049 22 V 0.193654 -0.188142 23 V 0.209688 -0.151718 24 V 0.210096 -0.237053 25 V 0.216286 -0.211598 26 V 0.218218 -0.178896 27 V 0.224910 -0.243693 28 V 0.228998 -0.244546 29 V 0.234939 -0.245875 30 V 0.238245 -0.189033 31 V 0.239722 -0.207092 32 V 0.244454 -0.201745 33 V 0.244609 -0.228605 34 V 0.249275 -0.209638 Total kinetic energy from orbitals=-2.102705902553D+01 Exact polarizability: 62.755 -0.001 67.153 6.720 -0.001 33.556 Approx polarizability: 52.473 -0.003 60.147 7.649 -0.002 24.970 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 --- -948.2456 -4.1754 -3.5871 -0.1111 -0.0060 0.8090 Low frequencies --- 6.4173 145.1644 200.6853 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5166288 4.8976400 3.6319341 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 -- -948.2456 145.1640 200.6853 Red. masses -- 6.8321 2.0452 4.7254 Frc consts -- 3.6195 0.0254 0.1121 IR Inten -- 15.7540 0.5774 2.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 -0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 2 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 3 1 -0.19 0.05 0.08 0.02 -0.28 0.37 0.09 0.09 0.12 4 1 -0.19 0.05 0.08 0.20 0.21 0.29 0.17 0.30 0.09 5 1 -0.19 -0.05 0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 6 1 -0.19 -0.05 0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 7 6 0.03 0.11 0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 8 6 0.03 -0.11 0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 9 1 0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 10 1 0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 11 6 -0.33 -0.09 0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 12 1 0.25 0.07 -0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 13 6 -0.33 0.09 0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 14 1 0.25 -0.07 -0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 15 1 -0.10 -0.06 0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 16 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3391 355.0842 406.9204 Red. masses -- 2.6567 2.7482 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4125 0.6344 1.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 -0.02 2 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 0.02 3 1 0.03 -0.01 0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 4 1 0.20 0.00 0.06 0.09 0.01 0.01 0.18 0.06 -0.01 5 1 0.20 0.00 0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 6 1 0.03 0.01 0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 7 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 8 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 9 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 10 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 11 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 12 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 -0.28 0.02 0.13 13 6 0.03 0.07 -0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 14 1 0.12 0.22 -0.14 0.02 -0.47 -0.07 0.28 0.02 -0.13 15 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 16 1 0.03 0.06 -0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.6419 592.4411 662.0695 Red. masses -- 3.6328 2.3566 1.0869 Frc consts -- 0.4681 0.4873 0.2807 IR Inten -- 3.5644 3.2300 5.9804 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 6 -0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 3 1 0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 4 1 0.29 0.05 -0.11 0.04 0.01 0.00 0.47 0.08 -0.08 5 1 -0.29 0.05 0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 6 1 -0.29 0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 7 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 8 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 0.02 9 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 10 1 -0.25 -0.07 0.22 0.22 0.05 0.08 0.03 0.00 -0.01 11 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 0.01 0.01 0.01 12 1 0.01 -0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 13 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 14 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 15 1 0.09 -0.02 -0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 16 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 11 12 A A A Frequencies -- 712.9982 796.8773 863.1945 Red. masses -- 1.1618 1.2235 1.0314 Frc consts -- 0.3480 0.4578 0.4528 IR Inten -- 23.8142 0.0023 9.0516 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 2 6 0.03 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 0.03 3 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 4 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 5 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 6 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 7 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 0.01 0.00 0.00 8 6 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 9 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 10 1 0.28 0.02 -0.25 -0.05 0.01 0.06 -0.03 0.00 0.03 11 6 -0.01 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 12 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 13 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 14 1 -0.29 0.16 0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 15 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.01 16 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.1181 924.2439 927.1654 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6035 0.5706 0.5400 IR Inten -- 8.8284 26.8156 0.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 2 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 3 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 4 1 0.23 0.01 -0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 5 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 6 1 0.21 0.03 -0.10 -0.07 0.02 0.04 0.45 0.02 -0.25 7 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 8 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 9 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 0.02 0.03 10 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 13 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 14 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 15 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 16 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7015 973.5567 1035.6459 Red. masses -- 1.3240 1.4215 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4491 2.0741 0.7616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.01 0.00 0.00 -0.04 0.00 0.02 2 6 -0.02 0.03 0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 3 1 -0.21 0.02 0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 4 1 -0.21 0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 5 1 -0.20 -0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 6 1 -0.21 -0.02 0.11 0.00 0.02 0.01 -0.28 -0.05 0.16 7 6 0.04 -0.02 -0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 8 6 0.04 0.02 -0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 9 1 -0.10 0.11 0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 10 1 -0.10 -0.11 0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 11 6 -0.01 0.10 0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 12 1 0.31 -0.23 0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 13 6 -0.01 -0.10 0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 14 1 0.31 0.23 0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 15 1 -0.04 0.11 -0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 16 1 -0.04 -0.11 -0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8418 1092.3470 1092.7201 Red. masses -- 1.4822 1.2137 1.3309 Frc consts -- 0.9589 0.8533 0.9363 IR Inten -- 10.1586 111.2363 2.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 2 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 0.08 0.01 -0.02 3 1 -0.13 0.02 0.08 0.29 -0.07 -0.15 0.28 -0.10 -0.14 4 1 -0.20 0.04 0.05 0.34 -0.08 -0.10 0.37 -0.02 -0.08 5 1 0.20 0.04 -0.05 0.38 0.08 -0.11 -0.32 -0.01 0.06 6 1 0.13 0.02 -0.08 0.32 0.08 -0.17 -0.24 -0.09 0.12 7 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.02 -0.01 8 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 -0.02 0.00 9 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 10 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 11 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 0.06 0.03 -0.03 12 1 0.15 -0.31 0.10 0.35 0.06 -0.12 -0.30 -0.13 0.14 13 6 0.01 0.10 -0.04 -0.05 0.02 0.05 -0.06 0.03 0.04 14 1 -0.15 -0.31 -0.10 0.31 -0.04 -0.10 0.34 -0.14 -0.16 15 1 -0.39 0.05 -0.28 0.27 0.04 -0.16 -0.30 -0.03 0.09 16 1 0.39 0.05 0.28 0.23 -0.04 -0.14 0.34 -0.03 -0.10 22 23 24 A A A Frequencies -- 1132.4486 1176.4170 1247.8373 Red. masses -- 1.4925 1.2992 1.1551 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3245 3.2340 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 4 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 5 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 6 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 7 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 8 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 9 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 10 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 11 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 12 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 13 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 14 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 15 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 16 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0616 1306.1326 1324.1730 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1905 0.3194 23.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 2 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 4 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 5 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 6 1 0.03 0.00 -0.03 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 7 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 10 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 11 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 13 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 15 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 16 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2316 1388.6690 1443.8979 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4650 4.7909 IR Inten -- 9.6877 15.5496 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 2 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 3 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 4 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 5 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 6 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 7 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 8 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 9 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 10 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 11 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 12 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 13 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 14 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 15 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 16 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 31 32 33 A A A Frequencies -- 1605.7775 1609.7037 2704.6755 Red. masses -- 8.9497 7.0478 1.0872 Frc consts -- 13.5965 10.7596 4.6859 IR Inten -- 1.6017 0.1672 0.7470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 2 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 3 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 4 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 5 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 6 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 7 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 10 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 11 6 -0.12 0.15 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 12 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 13 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 14 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 15 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 16 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 34 35 36 A A A Frequencies -- 2708.6797 2711.7392 2735.8010 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8808 IR Inten -- 26.4552 10.0051 86.9978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 3 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 4 1 0.00 0.01 -0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 5 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 6 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 7 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 10 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 11 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 13 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 14 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 15 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 16 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0873 2758.4099 2762.5807 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7882 4.7199 4.7288 IR Inten -- 65.8408 90.5037 28.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.02 0.00 3 1 0.01 0.01 0.02 0.19 0.20 0.28 0.11 0.12 0.16 4 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 -0.04 0.13 -0.22 5 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 0.04 0.13 0.21 6 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 -0.11 0.12 -0.16 7 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 -0.02 0.01 -0.02 10 1 0.37 0.32 0.47 0.16 0.14 0.20 0.02 0.01 0.02 11 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.02 12 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 0.10 0.13 0.32 13 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 0.03 0.02 14 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 -0.10 0.13 -0.32 15 1 -0.02 0.16 0.01 -0.04 0.28 0.03 0.06 -0.50 -0.05 16 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 -0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7467 2771.6611 2774.1087 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8184 4.7523 4.7721 IR Inten -- 118.3835 24.6735 141.1754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 2 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 3 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 4 1 0.03 -0.10 0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 5 1 0.03 0.10 0.16 0.04 0.11 0.20 0.07 0.22 0.37 6 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 7 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 10 1 0.34 0.29 0.42 0.04 0.03 0.05 -0.04 -0.03 -0.05 11 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 12 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 13 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 14 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 15 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 16 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 410.23010 466.79909 734.93311 X 0.99964 -0.00002 0.02688 Y 0.00002 1.00000 0.00000 Z -0.02688 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39934 3.86621 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339300.4 (Joules/Mol) 81.09474 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.86 288.74 391.83 510.89 585.47 (Kelvin) 672.83 852.39 952.57 1025.84 1146.53 1241.94 1292.19 1329.78 1333.98 1373.60 1400.73 1490.06 1507.61 1571.64 1572.18 1629.34 1692.60 1795.36 1867.62 1879.23 1905.19 1911.03 1997.98 2077.44 2310.35 2316.00 3891.42 3897.18 3901.58 3936.20 3959.63 3968.73 3974.73 3976.41 3987.80 3991.32 Zero-point correction= 0.129233 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242093 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.775 77.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.813 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128644D-45 -45.890610 -105.667034 Total V=0 0.356595D+14 13.552176 31.205038 Vib (Bot) 0.327751D-58 -58.484456 -134.665437 Vib (Bot) 1 0.139875D+01 0.145739 0.335576 Vib (Bot) 2 0.993312D+00 -0.002914 -0.006711 Vib (Bot) 3 0.708787D+00 -0.149485 -0.344201 Vib (Bot) 4 0.517871D+00 -0.285778 -0.658029 Vib (Bot) 5 0.435783D+00 -0.360730 -0.830611 Vib (Bot) 6 0.361407D+00 -0.442004 -1.017751 Vib (Bot) 7 0.253999D+00 -0.595168 -1.370425 Vib (V=0) 0.908509D+01 0.958329 2.206635 Vib (V=0) 1 0.198543D+01 0.297854 0.685834 Vib (V=0) 2 0.161206D+01 0.207380 0.477510 Vib (V=0) 3 0.136740D+01 0.135895 0.312909 Vib (V=0) 4 0.121985D+01 0.086308 0.198732 Vib (V=0) 5 0.116325D+01 0.065675 0.151222 Vib (V=0) 6 0.111694D+01 0.048030 0.110593 Vib (V=0) 7 0.106082D+01 0.025640 0.059039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128049 11.807769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020408 -0.000071333 -0.000015959 2 6 0.000008641 0.000076859 -0.000001856 3 1 0.000012784 -0.000004303 -0.000010994 4 1 0.000020583 -0.000003871 -0.000000620 5 1 0.000010833 0.000003524 0.000001675 6 1 0.000048128 0.000006381 -0.000027965 7 6 0.000039645 -0.000006297 0.000016686 8 6 0.000027146 -0.000001088 0.000022716 9 1 -0.000002043 0.000003288 0.000004975 10 1 -0.000005485 -0.000003243 0.000007243 11 6 -0.000038327 0.000017425 -0.000026711 12 1 -0.000041119 -0.000011331 0.000024904 13 6 -0.000061028 -0.000010721 0.000000135 14 1 -0.000014544 0.000008708 0.000007058 15 1 -0.000019888 -0.000004233 0.000003719 16 1 -0.000005734 0.000000236 -0.000005006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076859 RMS 0.000024419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064983 RMS 0.000012310 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09065 0.00167 0.00613 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01868 0.02038 Eigenvalues --- 0.02118 0.02495 0.02570 0.02885 0.03174 Eigenvalues --- 0.03907 0.04340 0.04542 0.04730 0.05584 Eigenvalues --- 0.06033 0.06111 0.06926 0.08344 0.09931 Eigenvalues --- 0.10826 0.10935 0.12413 0.21565 0.22360 Eigenvalues --- 0.24866 0.26004 0.26486 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27823 0.39968 0.54352 Eigenvalues --- 0.55791 0.63914 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D38 A29 1 0.57070 0.51304 0.21236 0.19375 0.17080 D41 R11 R1 D44 R9 1 -0.16622 0.15522 -0.15258 -0.14904 0.13915 Angle between quadratic step and forces= 68.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033719 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 -0.00006 0.00000 -0.00004 -0.00004 2.61114 R2 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R3 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R4 3.99603 0.00004 0.00000 0.00023 0.00023 3.99626 R5 4.40762 0.00002 0.00000 0.00076 0.00076 4.40839 R6 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R7 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R8 3.99631 0.00004 0.00000 -0.00005 -0.00005 3.99626 R9 4.40691 0.00002 0.00000 0.00148 0.00148 4.40838 R10 4.29650 0.00003 0.00000 0.00337 0.00337 4.29987 R11 2.66672 -0.00002 0.00000 -0.00012 -0.00012 2.66661 R12 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R13 2.60740 -0.00004 0.00000 -0.00002 -0.00002 2.60738 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.60737 -0.00005 0.00000 0.00001 0.00001 2.60738 R16 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R17 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R18 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R19 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 A1 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A2 2.10574 -0.00001 0.00000 0.00000 0.00000 2.10574 A3 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A4 1.72089 0.00000 0.00000 0.00024 0.00024 1.72113 A5 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A6 1.56365 0.00001 0.00000 0.00035 0.00035 1.56401 A7 1.28210 0.00001 0.00000 0.00025 0.00025 1.28235 A8 1.57209 0.00001 0.00000 -0.00001 -0.00001 1.57209 A9 2.04311 0.00000 0.00000 -0.00014 -0.00014 2.04296 A10 2.10582 -0.00001 0.00000 -0.00008 -0.00008 2.10574 A11 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A12 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A13 1.72118 0.00001 0.00000 -0.00005 -0.00005 1.72113 A14 1.99347 0.00000 0.00000 -0.00022 -0.00022 1.99325 A15 1.57200 0.00000 0.00000 0.00008 0.00008 1.57209 A16 2.04299 0.00000 0.00000 -0.00003 -0.00003 2.04296 A17 1.56323 0.00001 0.00000 0.00078 0.00078 1.56401 A18 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A19 2.10676 0.00001 0.00000 0.00009 0.00009 2.10684 A20 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A21 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A22 2.10682 0.00000 0.00000 0.00003 0.00003 2.10684 A23 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A24 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A25 1.78116 0.00001 0.00000 0.00018 0.00018 1.78134 A26 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A27 2.11127 -0.00001 0.00000 -0.00015 -0.00015 2.11113 A28 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A29 1.42078 0.00001 0.00000 -0.00084 -0.00084 1.41994 A30 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A31 1.78135 0.00000 0.00000 -0.00001 -0.00001 1.78134 A32 2.12515 0.00001 0.00000 0.00006 0.00006 2.12521 A33 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A34 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 -2.71440 0.00001 0.00000 0.00012 0.00012 -2.71429 D2 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 D3 1.78038 0.00001 0.00000 0.00005 0.00005 1.78043 D4 1.32340 0.00001 0.00000 0.00025 0.00025 1.32365 D5 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00000 D6 2.71565 -0.00002 0.00000 -0.00136 -0.00136 2.71429 D7 -1.78806 0.00000 0.00000 -0.00040 -0.00040 -1.78847 D8 -2.24505 0.00000 0.00000 -0.00020 -0.00020 -2.24525 D9 1.78880 0.00000 0.00000 -0.00033 -0.00033 1.78847 D10 -1.77907 -0.00001 0.00000 -0.00136 -0.00136 -1.78043 D11 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D12 -0.45658 0.00000 0.00000 -0.00019 -0.00019 -0.45678 D13 2.24556 0.00000 0.00000 -0.00032 -0.00032 2.24525 D14 -1.32230 -0.00001 0.00000 -0.00134 -0.00134 -1.32365 D15 0.45716 0.00000 0.00000 -0.00039 -0.00039 0.45678 D16 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D17 -0.90915 0.00001 0.00000 0.00033 0.00033 -0.90882 D18 -3.08835 0.00001 0.00000 0.00050 0.00050 -3.08785 D19 -3.05466 0.00000 0.00000 0.00021 0.00021 -3.05445 D20 1.04933 0.00000 0.00000 0.00038 0.00038 1.04971 D21 1.23516 0.00000 0.00000 0.00033 0.00033 1.23549 D22 -0.94404 0.00000 0.00000 0.00050 0.00050 -0.94354 D23 0.90847 -0.00001 0.00000 0.00035 0.00035 0.90882 D24 3.08765 -0.00001 0.00000 0.00020 0.00020 3.08785 D25 -1.23589 0.00000 0.00000 0.00040 0.00040 -1.23549 D26 0.94329 0.00000 0.00000 0.00025 0.00025 0.94354 D27 3.05382 0.00000 0.00000 0.00062 0.00062 3.05444 D28 -1.05018 0.00000 0.00000 0.00047 0.00047 -1.04971 D29 -0.87119 0.00000 0.00000 0.00006 0.00006 -0.87113 D30 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D31 2.96262 0.00000 0.00000 -0.00001 -0.00001 2.96261 D32 -2.96240 -0.00001 0.00000 -0.00022 -0.00022 -2.96261 D33 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D34 1.04063 0.00000 0.00000 0.00006 0.00006 1.04069 D35 -0.58402 0.00000 0.00000 -0.00023 -0.00023 -0.58425 D36 2.97169 0.00000 0.00000 -0.00009 -0.00009 2.97159 D37 -1.91862 -0.00001 0.00000 -0.00009 -0.00009 -1.91871 D38 2.73991 0.00000 0.00000 -0.00038 -0.00038 2.73953 D39 0.01243 0.00000 0.00000 -0.00024 -0.00024 0.01219 D40 -1.04062 0.00001 0.00000 -0.00007 -0.00007 -1.04069 D41 0.58346 0.00000 0.00000 0.00079 0.00079 0.58425 D42 -2.97146 -0.00001 0.00000 -0.00013 -0.00013 -2.97159 D43 1.91871 0.00001 0.00000 0.00000 0.00000 1.91871 D44 -2.74040 0.00001 0.00000 0.00087 0.00087 -2.73953 D45 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D46 -2.14191 0.00000 0.00000 -0.00023 -0.00023 -2.14214 D47 1.38429 0.00001 0.00000 0.00064 0.00064 1.38493 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.205580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1146 -DE/DX = 0.0 ! ! R5 R(1,14) 2.3324 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1148 -DE/DX = 0.0 ! ! R9 R(2,12) 2.332 -DE/DX = 0.0 ! ! R10 R(6,12) 2.2736 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4112 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,13) 1.3798 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0856 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0819 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8863 -DE/DX = 0.0 ! ! A4 A(2,1,14) 98.5997 -DE/DX = 0.0 ! ! A5 A(3,1,4) 114.2112 -DE/DX = 0.0 ! ! A6 A(3,1,13) 89.5907 -DE/DX = 0.0 ! ! A7 A(3,1,14) 73.4589 -DE/DX = 0.0 ! ! A8 A(4,1,13) 90.0742 -DE/DX = 0.0 ! ! A9 A(4,1,14) 117.0615 -DE/DX = 0.0 ! ! A10 A(1,2,5) 120.6545 -DE/DX = 0.0 ! ! A11 A(1,2,6) 120.9048 -DE/DX = 0.0 ! ! A12 A(1,2,11) 109.8871 -DE/DX = 0.0 ! ! A13 A(1,2,12) 98.6163 -DE/DX = 0.0 ! ! A14 A(5,2,6) 114.2172 -DE/DX = 0.0 ! ! A15 A(5,2,11) 90.0693 -DE/DX = 0.0 ! ! A16 A(5,2,12) 117.0549 -DE/DX = 0.0 ! ! A17 A(6,2,11) 89.5665 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3405 -DE/DX = 0.0 ! ! A19 A(8,7,13) 120.7082 -DE/DX = 0.0 ! ! A20 A(9,7,13) 120.1458 -DE/DX = 0.0 ! ! A21 A(7,8,10) 118.3395 -DE/DX = 0.0 ! ! A22 A(7,8,11) 120.7117 -DE/DX = 0.0 ! ! A23 A(10,8,11) 120.1441 -DE/DX = 0.0 ! ! A24 A(2,11,8) 99.9331 -DE/DX = 0.0 ! ! A25 A(2,11,15) 102.0529 -DE/DX = 0.0 ! ! A26 A(8,11,12) 121.7702 -DE/DX = 0.0 ! ! A27 A(8,11,15) 120.967 -DE/DX = 0.0 ! ! A28 A(12,11,15) 113.371 -DE/DX = 0.0 ! ! A29 A(6,12,11) 81.4048 -DE/DX = 0.0 ! ! A30 A(1,13,7) 99.9323 -DE/DX = 0.0 ! ! A31 A(1,13,16) 102.0639 -DE/DX = 0.0 ! ! A32 A(7,13,14) 121.762 -DE/DX = 0.0 ! ! A33 A(7,13,16) 120.9646 -DE/DX = 0.0 ! ! A34 A(14,13,16) 113.3665 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.5239 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0522 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) 102.0083 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 75.8252 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 0.0192 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 155.5954 -DE/DX = 0.0 ! ! D7 D(4,1,2,11) -102.4486 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) -128.6317 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 102.4905 -DE/DX = 0.0 ! ! D10 D(13,1,2,6) -101.9333 -DE/DX = 0.0 ! ! D11 D(13,1,2,11) 0.0228 -DE/DX = 0.0 ! ! D12 D(13,1,2,12) -26.1603 -DE/DX = 0.0 ! ! D13 D(14,1,2,5) 128.6614 -DE/DX = 0.0 ! ! D14 D(14,1,2,6) -75.7625 -DE/DX = 0.0 ! ! D15 D(14,1,2,11) 26.1936 -DE/DX = 0.0 ! ! D16 D(14,1,2,12) 0.0105 -DE/DX = 0.0 ! ! D17 D(2,1,13,7) -52.0904 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) -176.9493 -DE/DX = 0.0 ! ! D19 D(3,1,13,7) -175.019 -DE/DX = 0.0 ! ! D20 D(3,1,13,16) 60.122 -DE/DX = 0.0 ! ! D21 D(4,1,13,7) 70.7697 -DE/DX = 0.0 ! ! D22 D(4,1,13,16) -54.0893 -DE/DX = 0.0 ! ! D23 D(1,2,11,8) 52.0514 -DE/DX = 0.0 ! ! D24 D(1,2,11,15) 176.9093 -DE/DX = 0.0 ! ! D25 D(5,2,11,8) -70.8115 -DE/DX = 0.0 ! ! D26 D(5,2,11,15) 54.0464 -DE/DX = 0.0 ! ! D27 D(6,2,11,8) 174.9711 -DE/DX = 0.0 ! ! D28 D(6,2,11,15) -60.171 -DE/DX = 0.0 ! ! D29 D(11,6,12,2) -49.9156 -DE/DX = 0.0 ! ! D30 D(9,7,8,10) 0.0044 -DE/DX = 0.0 ! ! D31 D(9,7,8,11) 169.7459 -DE/DX = 0.0 ! ! D32 D(13,7,8,10) -169.7329 -DE/DX = 0.0 ! ! D33 D(13,7,8,11) 0.0086 -DE/DX = 0.0 ! ! D34 D(8,7,13,1) 59.6237 -DE/DX = 0.0 ! ! D35 D(8,7,13,14) -33.4619 -DE/DX = 0.0 ! ! D36 D(8,7,13,16) 170.265 -DE/DX = 0.0 ! ! D37 D(9,7,13,1) -109.9289 -DE/DX = 0.0 ! ! D38 D(9,7,13,14) 156.9854 -DE/DX = 0.0 ! ! D39 D(9,7,13,16) 0.7124 -DE/DX = 0.0 ! ! D40 D(7,8,11,2) -59.623 -DE/DX = 0.0 ! ! D41 D(7,8,11,12) 33.4298 -DE/DX = 0.0 ! ! D42 D(7,8,11,15) -170.2522 -DE/DX = 0.0 ! ! D43 D(10,8,11,2) 109.934 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -157.0132 -DE/DX = 0.0 ! ! D45 D(10,8,11,15) -0.6953 -DE/DX = 0.0 ! ! D46 D(8,11,12,6) -122.7224 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:27:26 2016.