Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7872. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.c hk 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 0.49107 1.41265 -0.51437 H 0.42566 2.48831 -0.41979 H 0.07633 1.03821 -1.44415 C 0.36237 -1.44067 -0.51731 H -0.01298 -1.02951 -1.44854 H 0.20479 -2.50738 -0.42733 C 1.28404 0.66777 0.29505 H 1.87638 1.13378 1.08289 C 1.22005 -0.77167 0.2933 H 1.7683 -1.29076 1.07968 C -1.4742 0.73598 0.25322 H -1.22922 1.29928 1.14498 H -1.90262 1.33099 -0.54288 C -1.52766 -0.61865 0.25214 H -2.00772 -1.17576 -0.54218 H -1.33293 -1.19975 1.14516 Add virtual bond connecting atoms C11 and C1 Dist= 4.19D+00. Add virtual bond connecting atoms C11 and H3 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.356 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2157 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.3187 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.1941 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.082 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3566 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.3142 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4409 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0823 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3557 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2688 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9635 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.6942 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 123.0645 calculate D2E/DX2 analytically ! ! A5 A(7,1,11) 98.2872 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 86.9444 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.2398 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 123.0057 calculate D2E/DX2 analytically ! ! A9 A(6,4,9) 121.9086 calculate D2E/DX2 analytically ! ! A10 A(6,4,14) 102.3662 calculate D2E/DX2 analytically ! ! A11 A(9,4,14) 98.6216 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 120.9464 calculate D2E/DX2 analytically ! ! A13 A(1,7,9) 121.4715 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.8723 calculate D2E/DX2 analytically ! ! A15 A(4,9,7) 121.4316 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 120.9425 calculate D2E/DX2 analytically ! ! A17 A(7,9,10) 116.9029 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.7421 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 85.8932 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8685 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 112.5662 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 98.9763 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1624 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.9635 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.2183 calculate D2E/DX2 analytically ! ! A26 A(4,14,11) 109.8619 calculate D2E/DX2 analytically ! ! A27 A(4,14,15) 86.1036 calculate D2E/DX2 analytically ! ! A28 A(4,14,16) 86.1833 calculate D2E/DX2 analytically ! ! A29 A(5,14,11) 98.7532 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 70.1004 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 113.1407 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1634 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8946 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1186 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -77.2745 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,13) 117.3611 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,8) 0.8145 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,9) 170.8585 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) 164.9359 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,9) -25.0201 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,8) -109.8343 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,9) 60.2097 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -54.9104 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 59.726 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -177.4266 calculate D2E/DX2 analytically ! ! D12 D(7,1,11,12) 70.6231 calculate D2E/DX2 analytically ! ! D13 D(7,1,11,13) -174.7405 calculate D2E/DX2 analytically ! ! D14 D(7,1,11,14) -51.8931 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 122.7012 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) 25.4279 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -164.6161 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) -171.0937 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) -1.1377 calculate D2E/DX2 analytically ! ! D20 D(14,4,9,7) -60.6326 calculate D2E/DX2 analytically ! ! D21 D(14,4,9,10) 109.3234 calculate D2E/DX2 analytically ! ! D22 D(6,4,14,11) 177.7526 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,15) -59.3789 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,16) 55.1421 calculate D2E/DX2 analytically ! ! D25 D(9,4,14,11) 52.2635 calculate D2E/DX2 analytically ! ! D26 D(9,4,14,15) 175.132 calculate D2E/DX2 analytically ! ! D27 D(9,4,14,16) -70.347 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,4) -0.0828 calculate D2E/DX2 analytically ! ! D29 D(1,7,9,10) -170.4265 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) 170.3485 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 0.0048 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,4) -0.1812 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,5) -26.3929 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -98.3341 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 97.9503 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,4) 26.0227 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,5) -0.189 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) -72.1302 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) 124.1542 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,4) -97.7916 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,5) -124.0033 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 164.0555 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.3399 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,4) 97.7349 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,5) 71.5232 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.418 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -164.1336 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 0.491074 1.412654 -0.514366 2 1 0 0.425659 2.488310 -0.419793 3 1 0 0.076334 1.038205 -1.444152 4 6 0 0.362373 -1.440666 -0.517306 5 1 0 -0.012980 -1.029510 -1.448535 6 1 0 0.204794 -2.507382 -0.427334 7 6 0 1.284040 0.667774 0.295046 8 1 0 1.876376 1.133782 1.082888 9 6 0 1.220046 -0.771665 0.293296 10 1 0 1.768299 -1.290757 1.079683 11 6 0 -1.474202 0.735979 0.253220 12 1 0 -1.229216 1.299282 1.144977 13 1 0 -1.902624 1.330993 -0.542879 14 6 0 -1.527664 -0.618646 0.252139 15 1 0 -2.007716 -1.175760 -0.542181 16 1 0 -1.332927 -1.199749 1.145156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081785 0.000000 3 H 1.084769 1.809460 0.000000 4 C 2.856223 3.930695 2.661891 0.000000 5 H 2.662876 3.691310 2.069648 1.084955 0.000000 6 H 3.931439 5.000578 3.690746 1.082039 1.809526 7 C 1.356020 2.135922 2.149554 2.440267 2.757373 8 H 2.132616 2.489453 3.104065 3.388305 3.828525 9 C 2.440280 3.430304 2.757251 1.356555 2.149607 10 H 3.388322 4.281642 3.828388 2.132950 3.103722 11 C 2.215714 2.670783 2.318744 2.950339 2.854486 12 H 2.392837 2.569222 2.911393 3.578220 3.691721 13 H 2.395260 2.602966 2.194150 3.579519 3.156413 14 C 2.964627 3.730970 2.862755 2.200001 2.314167 15 H 3.597862 4.400193 3.171507 2.384977 2.195868 16 H 3.592442 4.375325 3.701212 2.386601 2.915214 6 7 8 9 10 6 H 0.000000 7 C 3.430484 0.000000 8 H 4.281709 1.090285 0.000000 9 C 2.136061 1.440862 2.164475 0.000000 10 H 2.489141 2.164718 2.426949 1.090157 0.000000 11 C 3.715047 2.759402 3.474618 3.087648 3.912098 12 H 4.361105 2.727204 3.110618 3.318594 3.962027 13 H 4.380375 3.361072 4.118598 3.856349 4.793950 14 C 2.651494 3.092313 3.917734 2.752275 3.464092 15 H 2.584881 3.864612 4.802187 3.358536 4.111199 16 H 2.558753 3.325484 3.968485 2.725178 3.103252 11 12 13 14 15 11 C 0.000000 12 H 1.082848 0.000000 13 H 1.082294 1.817510 0.000000 14 C 1.355680 2.136511 2.138631 0.000000 15 H 2.138234 3.094899 2.508955 1.082483 0.000000 16 H 2.136013 2.501182 3.094943 1.083089 1.817422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491072 -1.412655 0.514366 2 1 0 0.425656 -2.488311 0.419793 3 1 0 0.076333 -1.038205 1.444152 4 6 0 0.362375 1.440665 0.517306 5 1 0 -0.012979 1.029510 1.448535 6 1 0 0.204797 2.507382 0.427334 7 6 0 1.284039 -0.667776 -0.295046 8 1 0 1.876374 -1.133785 -1.082888 9 6 0 1.220047 0.771663 -0.293296 10 1 0 1.768301 1.290755 -1.079683 11 6 0 -1.474203 -0.735977 -0.253220 12 1 0 -1.229218 -1.299281 -1.144977 13 1 0 -1.902626 -1.330991 0.542879 14 6 0 -1.527663 0.618648 -0.252139 15 1 0 -2.007714 1.175763 0.542181 16 1 0 -1.332925 1.199751 -1.145156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3359010 3.7638607 2.3990149 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.927991807394 -2.669530651520 0.972011036392 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 H2 Shell 2 S 6 bf 5 - 5 0.804372690223 -4.702225741599 0.793293966826 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 H3 Shell 3 S 6 bf 6 - 6 0.144247724744 -1.961923556618 2.729051938583 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 C4 Shell 4 SP 6 bf 7 - 10 0.684789279224 2.722463038881 0.977566831223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.024526119165 1.945491736946 2.737334608224 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 0.387010784826 4.738264533376 0.807544391595 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 2.426482237468 -1.261913426947 -0.557555972279 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 H8 Shell 8 S 6 bf 17 - 17 3.545833894108 -2.142542399692 -2.046361588264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.305554692614 1.458232227616 -0.554248951547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.341604008521 2.439172578298 -2.040305016008 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 -2.785839920822 -1.390795320063 -0.478516287045 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 -2.322884879048 -2.455284330776 -2.163692794129 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 H13 Shell 13 S 6 bf 28 - 28 -3.595441653814 -2.515207757009 1.025892797619 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 C14 Shell 14 SP 6 bf 29 - 32 -2.886865081531 1.169075076005 -0.476473493096 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 H15 Shell 15 S 6 bf 33 - 33 -3.794030501890 2.221869157827 1.024573768778 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 -2.518864034590 2.267200115418 -2.164031055107 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 143.6012095738 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=895192. 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) = 0.108083237341 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0051 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=2.52D-03 Max=3.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.39D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.45D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.74D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.14D-08 Max=7.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=9.53D-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 -- -1.05864 -0.95802 -0.93351 -0.80524 -0.75253 Alpha occ. eigenvalues -- -0.66051 -0.62069 -0.58876 -0.53688 -0.51523 Alpha occ. eigenvalues -- -0.50768 -0.46084 -0.45510 -0.43925 -0.42897 Alpha occ. eigenvalues -- -0.33605 -0.33337 Alpha virt. eigenvalues -- 0.01642 0.03830 0.09231 0.17652 0.19505 Alpha virt. eigenvalues -- 0.20990 0.21540 0.21696 0.21986 0.22171 Alpha virt. eigenvalues -- 0.22886 0.23605 0.23721 0.23871 0.24637 Alpha virt. eigenvalues -- 0.24644 0.24901 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05864 -0.95802 -0.93351 -0.80524 -0.75253 1 1 C 1S 0.35076 -0.11672 -0.46928 0.36215 0.02777 2 1PX 0.03609 -0.10643 -0.05705 -0.06643 0.15227 3 1PY 0.10181 -0.04730 -0.00007 -0.08952 0.03199 4 1PZ -0.06141 0.04309 0.06588 0.12186 -0.06267 5 2 H 1S 0.12061 -0.02854 -0.22071 0.21536 -0.01396 6 3 H 1S 0.16311 -0.01339 -0.17158 0.23423 -0.05143 7 4 C 1S 0.35343 -0.09853 0.47203 0.36072 -0.03161 8 1PX 0.04460 -0.10972 0.06068 -0.07494 -0.15511 9 1PY -0.09790 0.03751 0.00488 0.08324 0.01955 10 1PZ -0.06186 0.04030 -0.06679 0.12311 0.05987 11 5 H 1S 0.16415 -0.00675 0.17130 0.23422 0.04721 12 6 H 1S 0.12194 -0.01998 0.22155 0.21490 0.01311 13 7 C 1S 0.41794 -0.29917 -0.29671 -0.27834 0.17485 14 1PX -0.09022 -0.00615 0.07416 -0.13867 0.02537 15 1PY 0.05438 -0.05354 0.21207 -0.21169 -0.10872 16 1PZ 0.06374 -0.01830 -0.07027 0.18342 0.00443 17 8 H 1S 0.13871 -0.12132 -0.13484 -0.19350 0.11323 18 9 C 1S 0.41887 -0.28842 0.30503 -0.28052 -0.17226 19 1PX -0.08572 -0.01457 -0.09198 -0.15669 -0.01316 20 1PY -0.06167 0.06011 0.20289 0.19664 -0.11172 21 1PZ 0.06381 -0.01560 0.07098 0.18361 -0.00834 22 10 H 1S 0.13910 -0.11655 0.13848 -0.19465 -0.11016 23 11 C 1S 0.27506 0.51110 -0.11287 -0.11895 -0.40901 24 1PX 0.04091 -0.04154 -0.03011 0.04852 0.01130 25 1PY 0.06752 0.15275 0.07100 -0.07455 0.28939 26 1PZ 0.01226 -0.00229 -0.00866 0.05654 -0.00187 27 12 H 1S 0.11870 0.19230 -0.07890 -0.05215 -0.27561 28 13 H 1S 0.11362 0.20542 -0.07609 -0.01049 -0.29345 29 14 C 1S 0.27651 0.51506 0.09217 -0.11417 0.40910 30 1PX 0.04653 -0.02898 0.02658 0.04268 -0.03624 31 1PY -0.06309 -0.15272 0.08008 0.08152 0.28727 32 1PZ 0.01235 -0.00232 0.00944 0.05725 0.00128 33 15 H 1S 0.11439 0.20834 0.06782 -0.00725 0.29325 34 16 H 1S 0.11944 0.19524 0.07096 -0.04942 0.27563 6 7 8 9 10 O O O O O Eigenvalues -- -0.66051 -0.62069 -0.58876 -0.53688 -0.51523 1 1 C 1S 0.24335 0.06059 -0.00728 -0.00391 0.03200 2 1PX -0.15279 0.04270 -0.07879 -0.25445 -0.01425 3 1PY -0.12962 -0.34917 -0.10562 -0.05896 -0.08424 4 1PZ 0.25080 -0.15485 0.14795 0.28928 0.15873 5 2 H 1S 0.19396 0.26256 0.06289 0.04046 0.06324 6 3 H 1S 0.24260 -0.15291 0.10083 0.23240 0.10020 7 4 C 1S -0.24277 0.06241 -0.00908 -0.00399 0.03677 8 1PX 0.16274 0.01116 -0.08709 -0.25861 -0.01260 9 1PY -0.11252 0.35348 0.09708 0.03859 0.03805 10 1PZ -0.25338 -0.15218 0.14768 0.28850 0.16841 11 5 H 1S -0.24420 -0.15155 0.09975 0.23083 0.11695 12 6 H 1S -0.19192 0.26446 0.06153 0.04263 0.03216 13 7 C 1S -0.27857 -0.00334 0.02293 -0.01594 -0.01722 14 1PX -0.07722 0.13866 0.19116 0.14708 0.14796 15 1PY 0.15258 -0.29912 0.04806 0.28908 -0.00136 16 1PZ 0.12015 -0.23081 -0.14270 -0.18633 -0.06901 17 8 H 1S -0.25459 0.23999 0.13854 0.06145 0.08906 18 9 C 1S 0.27869 -0.00506 0.02508 -0.01701 -0.01214 19 1PX 0.06318 0.11119 0.19602 0.17268 0.13375 20 1PY 0.16111 0.30997 -0.02930 -0.27469 0.01293 21 1PZ -0.12142 -0.22899 -0.14400 -0.18739 -0.04912 22 10 H 1S 0.25599 0.23826 0.14097 0.06101 0.07585 23 11 C 1S -0.14466 0.01738 -0.00427 -0.02429 0.01073 24 1PX 0.01904 -0.00111 -0.18680 0.13303 0.06517 25 1PY 0.10018 -0.07439 -0.05180 -0.20575 0.56328 26 1PZ 0.03946 -0.13447 0.43602 -0.21044 -0.04693 27 12 H 1S -0.12134 0.11320 -0.24478 0.20164 -0.17417 28 13 H 1S -0.07894 -0.02701 0.28154 -0.05999 -0.26243 29 14 C 1S 0.14543 0.01368 -0.00408 -0.02428 0.01210 30 1PX -0.02757 -0.00628 -0.19090 0.11570 0.11082 31 1PY 0.09751 0.07197 0.03637 0.21591 -0.55600 32 1PZ -0.04429 -0.13414 0.43628 -0.20917 -0.04356 33 15 H 1S 0.07693 -0.02925 0.28197 -0.05956 -0.25990 34 16 H 1S 0.12404 0.11083 -0.24488 0.20080 -0.17635 11 12 13 14 15 O O O O O Eigenvalues -- -0.50768 -0.46084 -0.45510 -0.43925 -0.42897 1 1 C 1S 0.05258 0.04270 -0.00067 0.00680 -0.00129 2 1PX 0.05898 0.13341 0.29976 0.05863 -0.11318 3 1PY 0.48574 -0.05493 0.03267 -0.32111 0.06901 4 1PZ 0.09062 -0.30728 0.24477 -0.05868 0.20072 5 2 H 1S -0.33854 0.08295 -0.05782 0.27118 -0.06549 6 3 H 1S 0.16981 -0.23033 0.07500 -0.17261 0.16789 7 4 C 1S -0.04956 -0.04291 0.00032 0.00690 0.00128 8 1PX -0.10037 -0.11862 0.30874 0.03354 0.10689 9 1PY 0.48363 -0.06711 -0.00591 0.32720 0.07490 10 1PZ -0.07448 0.31363 0.23775 -0.05978 -0.20024 11 5 H 1S -0.16071 0.23152 0.07001 -0.17497 -0.16642 12 6 H 1S 0.34209 -0.08428 -0.05616 0.27278 0.06185 13 7 C 1S 0.05522 -0.07474 0.02314 0.05059 0.02037 14 1PX -0.15188 -0.23881 0.33460 -0.01245 0.11120 15 1PY 0.00275 0.00667 -0.11007 0.41738 0.01128 16 1PZ 0.22368 0.21849 0.27658 0.16683 -0.12717 17 8 H 1S -0.14946 -0.27901 0.03946 -0.22800 0.14183 18 9 C 1S -0.05640 0.07577 0.02155 0.05026 -0.02071 19 1PX 0.16469 0.24612 0.31607 0.02352 -0.11233 20 1PY 0.02013 0.03156 0.13813 -0.41718 0.00725 21 1PZ -0.22618 -0.20935 0.28604 0.16893 0.12581 22 10 H 1S 0.15659 0.27906 0.02991 -0.23060 -0.13885 23 11 C 1S 0.01513 0.00513 0.02032 0.00661 -0.00399 24 1PX 0.00674 0.08884 -0.30040 -0.14743 0.16892 25 1PY 0.02495 -0.00344 -0.06898 0.05753 0.01074 26 1PZ 0.03188 -0.24610 -0.18031 -0.03384 -0.39571 27 12 H 1S -0.02883 0.18500 0.08336 -0.02438 0.29195 28 13 H 1S 0.01124 -0.17866 0.02667 0.00078 -0.30162 29 14 C 1S -0.01398 -0.00450 0.02036 0.00556 0.00395 30 1PX -0.00012 -0.09854 -0.30441 -0.14449 -0.16943 31 1PY -0.02749 -0.00746 0.04554 -0.06940 -0.00384 32 1PZ -0.03568 0.23873 -0.18947 -0.03000 0.39599 33 15 H 1S -0.03473 0.17950 0.02227 0.00405 0.30167 34 16 H 1S 0.01204 -0.18062 0.09113 -0.02753 -0.29257 16 17 18 19 20 O O V V V Eigenvalues -- -0.33605 -0.33337 0.01642 0.03830 0.09231 1 1 C 1S -0.06056 0.02442 -0.05382 0.01220 -0.03335 2 1PX 0.24542 -0.41454 0.47520 0.09449 0.34353 3 1PY -0.09156 0.09207 -0.09754 -0.00683 -0.06554 4 1PZ 0.08782 -0.27192 0.30017 0.06951 0.19253 5 2 H 1S 0.02824 -0.02423 0.00560 -0.00059 -0.01793 6 3 H 1S -0.08765 -0.01268 0.01168 0.05663 0.01297 7 4 C 1S -0.03504 -0.05738 -0.05464 -0.01487 0.03510 8 1PX -0.05022 0.46298 0.46693 -0.06646 -0.34181 9 1PY 0.01446 0.16775 0.13799 -0.00713 -0.09632 10 1PZ -0.09094 0.26860 0.30149 -0.05128 -0.19510 11 5 H 1S -0.07942 -0.04133 0.01527 -0.05710 -0.01294 12 6 H 1S 0.00725 0.03560 0.00618 -0.00049 0.01808 13 7 C 1S 0.00535 0.00134 -0.00546 -0.01556 -0.05041 14 1PX 0.36487 -0.16509 -0.28300 -0.31113 -0.33131 15 1PY -0.00063 0.02269 0.03475 -0.01025 -0.01497 16 1PZ 0.31679 -0.18137 -0.23596 -0.24628 -0.29534 17 8 H 1S -0.02706 0.03511 -0.02469 0.00689 0.00477 18 9 C 1S 0.00543 0.00213 -0.00594 0.01540 0.05077 19 1PX 0.19857 0.34458 -0.29222 0.29575 0.33226 20 1PY 0.00399 0.04977 -0.05999 0.01365 0.01440 21 1PZ 0.14899 0.33270 -0.24652 0.23338 0.29702 22 10 H 1S -0.00089 -0.04377 -0.02438 -0.00840 -0.00423 23 11 C 1S 0.06999 -0.01827 0.02825 -0.04438 0.04021 24 1PX 0.45861 0.29940 0.15402 -0.53229 0.33677 25 1PY -0.06968 0.01687 -0.02179 0.02579 -0.02141 26 1PZ 0.16377 0.14316 0.06450 -0.20950 0.13782 27 12 H 1S 0.04752 -0.05196 0.03088 0.02611 0.00171 28 13 H 1S 0.02567 -0.02402 0.03659 0.03467 0.00324 29 14 C 1S 0.04718 0.05716 0.02597 0.04806 -0.04214 30 1PX 0.53827 0.02808 0.11806 0.53468 -0.33719 31 1PY 0.09027 0.05669 0.03029 0.07131 -0.04944 32 1PZ 0.21682 -0.01663 0.05139 0.21256 -0.13959 33 15 H 1S 0.00649 0.03554 0.03960 -0.03388 -0.00388 34 16 H 1S 0.00631 0.07023 0.03301 -0.02518 -0.00225 21 22 23 24 25 V V V V V Eigenvalues -- 0.17652 0.19505 0.20990 0.21540 0.21696 1 1 C 1S 0.01333 -0.10046 -0.02908 -0.05025 0.13441 2 1PX 0.07914 -0.19897 -0.01016 0.01318 0.09933 3 1PY 0.19147 -0.04122 -0.05313 -0.00856 0.43050 4 1PZ 0.00419 0.30431 -0.01241 -0.04128 0.01258 5 2 H 1S 0.24092 0.06738 -0.03198 0.02347 0.31786 6 3 H 1S -0.08600 -0.25192 0.04104 0.07624 -0.22860 7 4 C 1S -0.01359 -0.10161 -0.02936 0.04945 0.13954 8 1PX -0.09684 -0.20257 -0.01595 -0.01536 0.14127 9 1PY 0.18528 0.02202 0.05251 0.00027 -0.42559 10 1PZ -0.00236 0.30705 -0.01092 0.04220 0.00850 11 5 H 1S 0.08543 -0.25366 0.04014 -0.07299 -0.23034 12 6 H 1S -0.24193 0.06913 -0.03231 -0.03276 0.31874 13 7 C 1S 0.21055 0.01867 0.03507 0.02999 -0.23938 14 1PX -0.00649 -0.26754 -0.00946 0.02693 0.10062 15 1PY 0.58214 -0.04292 -0.02434 -0.01339 0.15261 16 1PZ -0.02410 0.29594 0.01189 -0.01587 -0.11097 17 8 H 1S 0.08288 0.35261 -0.02069 -0.05735 0.10896 18 9 C 1S -0.20978 0.02133 0.03595 -0.02475 -0.25018 19 1PX -0.04669 -0.27191 -0.01235 -0.02815 0.11745 20 1PY 0.58068 0.01698 0.02379 -0.01295 -0.14014 21 1PZ 0.02670 0.29620 0.01275 0.01785 -0.11393 22 10 H 1S -0.08212 0.35209 -0.02062 0.05493 0.11296 23 11 C 1S 0.00521 0.00832 -0.02419 0.11269 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29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.04415 17 8 H 1S 0.00000 0.86306 18 9 C 1S 0.00000 0.00000 1.10236 19 1PX 0.00000 0.00000 0.00000 1.00432 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99062 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.04527 22 10 H 1S 0.00000 0.86289 23 11 C 1S 0.00000 0.00000 1.11794 24 1PX 0.00000 0.00000 0.00000 1.02480 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02813 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11761 27 12 H 1S 0.00000 0.85444 28 13 H 1S 0.00000 0.00000 0.86156 29 14 C 1S 0.00000 0.00000 0.00000 1.11780 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02447 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02745 32 1PZ 0.00000 1.11726 33 15 H 1S 0.00000 0.00000 0.86153 34 16 H 1S 0.00000 0.00000 0.00000 0.85458 Gross orbital populations: 1 1 1 C 1S 1.12337 2 1PX 0.99853 3 1PY 1.09369 4 1PZ 1.06864 5 2 H 1S 0.86169 6 3 H 1S 0.84705 7 4 C 1S 1.12339 8 1PX 0.99499 9 1PY 1.09551 10 1PZ 1.06786 11 5 H 1S 0.84718 12 6 H 1S 0.86192 13 7 C 1S 1.10225 14 1PX 1.00754 15 1PY 0.98617 16 1PZ 1.04415 17 8 H 1S 0.86306 18 9 C 1S 1.10236 19 1PX 1.00432 20 1PY 0.99062 21 1PZ 1.04527 22 10 H 1S 0.86289 23 11 C 1S 1.11794 24 1PX 1.02480 25 1PY 1.02813 26 1PZ 1.11761 27 12 H 1S 0.85444 28 13 H 1S 0.86156 29 14 C 1S 1.11780 30 1PX 1.02447 31 1PY 1.02745 32 1PZ 1.11726 33 15 H 1S 0.86153 34 16 H 1S 0.85458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.284234 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861693 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281754 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847178 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861915 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863062 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862886 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854439 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861555 0.000000 0.000000 0.000000 14 C 0.000000 4.286970 0.000000 0.000000 15 H 0.000000 0.000000 0.861534 0.000000 16 H 0.000000 0.000000 0.000000 0.854575 Mulliken charges: 1 1 C -0.284234 2 H 0.138307 3 H 0.152949 4 C -0.281754 5 H 0.152822 6 H 0.138085 7 C -0.140111 8 H 0.136938 9 C -0.142564 10 H 0.137114 11 C -0.288478 12 H 0.145561 13 H 0.138445 14 C -0.286970 15 H 0.138466 16 H 0.145425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007021 4 C 0.009152 7 C -0.003173 9 C -0.005449 11 C -0.004472 14 C -0.003079 APT charges: 1 1 C -0.284234 2 H 0.138307 3 H 0.152949 4 C -0.281754 5 H 0.152822 6 H 0.138085 7 C -0.140111 8 H 0.136938 9 C -0.142564 10 H 0.137114 11 C -0.288478 12 H 0.145561 13 H 0.138445 14 C -0.286970 15 H 0.138466 16 H 0.145425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007021 4 C 0.009152 7 C -0.003173 9 C -0.005449 11 C -0.004472 14 C -0.003079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3105 Y= -0.0023 Z= 0.1303 Tot= 0.3367 N-N= 1.436012095738D+02 E-N=-2.451798349708D+02 KE=-2.102389026445D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058642 -1.073564 2 O -0.958020 -0.974716 3 O -0.933510 -0.943644 4 O -0.805245 -0.816483 5 O -0.752529 -0.778640 6 O -0.660506 -0.681644 7 O -0.620693 -0.612208 8 O -0.588758 -0.586147 9 O -0.536877 -0.502314 10 O -0.515226 -0.490817 11 O -0.507685 -0.505098 12 O -0.460838 -0.479623 13 O -0.455102 -0.447218 14 O -0.439251 -0.446994 15 O -0.428971 -0.459696 16 O -0.336045 -0.356065 17 O -0.333368 -0.357074 18 V 0.016419 -0.262614 19 V 0.038298 -0.252169 20 V 0.092309 -0.219824 21 V 0.176523 -0.175880 22 V 0.195052 -0.201383 23 V 0.209905 -0.237624 24 V 0.215403 -0.161294 25 V 0.216961 -0.196930 26 V 0.219863 -0.165446 27 V 0.221713 -0.241646 28 V 0.228860 -0.244847 29 V 0.236048 -0.196165 30 V 0.237207 -0.235133 31 V 0.238714 -0.203221 32 V 0.246374 -0.205156 33 V 0.246442 -0.222251 34 V 0.249014 -0.209165 Total kinetic energy from orbitals=-2.102389026445D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.326 -0.636 56.752 -12.633 -0.565 26.016 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 0.017971577 0.006218094 -0.007034596 2 1 0.000015391 0.000001086 -0.000008300 3 1 0.000018554 0.000000724 -0.000006138 4 6 0.018147204 -0.007963261 -0.007351851 5 1 0.000014448 0.000051354 -0.000038109 6 1 0.000021759 -0.000001543 0.000019607 7 6 0.000006011 -0.000045938 0.000047964 8 1 -0.000005705 0.000003113 -0.000021019 9 6 -0.000034660 0.000021152 -0.000036266 10 1 -0.000000817 0.000010521 -0.000006921 11 6 -0.017984661 -0.006169568 0.007026280 12 1 -0.000010923 -0.000007688 -0.000009488 13 1 -0.000011361 -0.000021586 0.000015785 14 6 -0.018128309 0.007903806 0.007435858 15 1 -0.000036616 0.000003934 -0.000064459 16 1 0.000018107 -0.000004200 0.000031655 ------------------------------------------------------------------- Cartesian Forces: Max 0.018147204 RMS 0.005977757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017170908 RMS 0.002579342 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 --- -0.01545 0.00168 0.00600 0.00845 0.01038 Eigenvalues --- 0.01169 0.01309 0.01494 0.01624 0.01871 Eigenvalues --- 0.02107 0.02282 0.02541 0.02641 0.03103 Eigenvalues --- 0.03394 0.04019 0.04266 0.04504 0.05447 Eigenvalues --- 0.05852 0.06011 0.06608 0.08067 0.09127 Eigenvalues --- 0.10753 0.10973 0.12138 0.21821 0.22684 Eigenvalues --- 0.25050 0.26083 0.26436 0.27084 0.27244 Eigenvalues --- 0.27340 0.27685 0.27919 0.40318 0.60560 Eigenvalues --- 0.61996 0.69739 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D6 D17 1 -0.52443 -0.48782 0.24864 -0.21878 0.19425 D47 D42 D5 A6 D2 1 0.18471 -0.18095 -0.16890 -0.15647 0.13811 RFO step: Lambda0=1.462087887D-02 Lambda=-4.06948785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02615251 RMS(Int)= 0.00146844 Iteration 2 RMS(Cart)= 0.00113584 RMS(Int)= 0.00086794 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00086794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04428 0.00000 0.00000 0.00124 0.00124 2.04552 R2 2.04992 0.00001 0.00000 0.00003 0.00064 2.05055 R3 2.56251 0.00074 0.00000 0.02296 0.02305 2.58556 R4 4.18709 0.01493 0.00000 -0.15999 -0.16035 4.02674 R5 4.38179 0.00370 0.00000 -0.01344 -0.01346 4.36834 R6 4.14634 0.00191 0.00000 0.07036 0.07022 4.21657 R7 2.05027 -0.00076 0.00000 0.00003 0.00045 2.05072 R8 2.04476 0.00000 0.00000 0.00134 0.00134 2.04610 R9 2.56352 0.00041 0.00000 0.02282 0.02295 2.58646 R10 4.15740 0.01717 0.00000 -0.14950 -0.14942 4.00798 R11 4.37314 0.00361 0.00000 -0.00495 -0.00521 4.36793 R12 2.06034 -0.00002 0.00000 -0.00109 -0.00109 2.05925 R13 2.72283 0.00110 0.00000 -0.03130 -0.03108 2.69175 R14 2.06010 -0.00001 0.00000 -0.00109 -0.00109 2.05901 R15 2.04629 -0.00001 0.00000 0.00112 0.00112 2.04740 R16 2.04524 -0.00123 0.00000 0.00000 0.00012 2.04536 R17 2.56186 -0.00112 0.00000 0.02675 0.02654 2.58840 R18 2.04560 0.00006 0.00000 0.00089 0.00089 2.04649 R19 2.04674 0.00003 0.00000 0.00110 0.00110 2.04784 A1 1.97691 0.00019 0.00000 0.00074 -0.00025 1.97666 A2 2.12867 -0.00022 0.00000 -0.01318 -0.01358 2.11508 A3 1.79235 -0.00005 0.00000 -0.01437 -0.01463 1.77772 A4 2.14788 0.00038 0.00000 -0.01019 -0.01332 2.13456 A5 1.71544 0.00321 0.00000 0.03519 0.03555 1.75098 A6 1.51747 0.00495 0.00000 -0.06388 -0.06348 1.45399 A7 1.97641 -0.00021 0.00000 -0.00165 -0.00348 1.97292 A8 2.14685 0.00091 0.00000 -0.00902 -0.01104 2.13581 A9 2.12771 -0.00004 0.00000 -0.01222 -0.01261 2.11510 A10 1.78663 -0.00031 0.00000 -0.01307 -0.01317 1.77346 A11 1.72127 0.00327 0.00000 0.03197 0.03223 1.75351 A12 2.11091 -0.00014 0.00000 -0.00744 -0.00728 2.10363 A13 2.12008 0.00025 0.00000 -0.01290 -0.01349 2.10658 A14 2.03981 -0.00002 0.00000 0.01659 0.01674 2.05655 A15 2.11938 -0.00004 0.00000 -0.01297 -0.01352 2.10586 A16 2.11084 0.00001 0.00000 -0.00737 -0.00724 2.10361 A17 2.04034 0.00011 0.00000 0.01655 0.01669 2.05703 A18 1.49648 0.00074 0.00000 0.06189 0.06284 1.55932 A19 1.49912 -0.00099 0.00000 0.04547 0.04561 1.54473 A20 1.91757 -0.00047 0.00000 0.00240 0.00221 1.91977 A21 1.96465 -0.00013 0.00000 0.06745 0.06734 2.03199 A22 1.72746 0.00043 0.00000 -0.00106 -0.00028 1.72718 A23 1.99251 -0.00027 0.00000 0.00068 -0.00305 1.98945 A24 2.12866 -0.00075 0.00000 -0.01669 -0.01880 2.10986 A25 2.13311 0.00119 0.00000 -0.01144 -0.01232 2.12079 A26 1.91745 -0.00148 0.00000 0.00128 0.00092 1.91837 A27 1.50279 0.00028 0.00000 0.04854 0.04910 1.55189 A28 1.50418 0.00103 0.00000 0.06464 0.06568 1.56987 A29 1.72357 -0.00011 0.00000 -0.00243 -0.00139 1.72218 A30 1.22348 0.00039 0.00000 0.04475 0.04462 1.26811 A31 1.97468 -0.00014 0.00000 0.06908 0.06894 2.04361 A32 2.13215 0.00074 0.00000 -0.01301 -0.01452 2.11763 A33 2.12746 -0.00068 0.00000 -0.01707 -0.01928 2.10818 A34 1.99175 0.00001 0.00000 0.00009 -0.00353 1.98821 D1 -1.34869 0.00138 0.00000 -0.01382 -0.01431 -1.36301 D2 2.04834 -0.00005 0.00000 0.08328 0.08292 2.13126 D3 0.01422 0.00035 0.00000 0.00482 0.00448 0.01870 D4 2.98204 0.00100 0.00000 -0.01964 -0.01968 2.96236 D5 2.87867 0.00198 0.00000 -0.09852 -0.09842 2.78025 D6 -0.43668 0.00262 0.00000 -0.12298 -0.12258 -0.55926 D7 -1.91697 -0.00182 0.00000 0.00242 0.00264 -1.91433 D8 1.05086 -0.00117 0.00000 -0.02205 -0.02152 1.02933 D9 -0.95837 -0.00012 0.00000 0.01934 0.01906 -0.93931 D10 1.04242 -0.00036 0.00000 0.00780 0.00824 1.05066 D11 -3.09668 0.00047 0.00000 0.01332 0.01362 -3.08306 D12 1.23261 0.00085 0.00000 0.01363 0.01276 1.24537 D13 -3.04980 0.00061 0.00000 0.00209 0.00194 -3.04785 D14 -0.90571 0.00144 0.00000 0.00761 0.00732 -0.89839 D15 2.14154 0.00017 0.00000 0.01089 0.01266 2.15420 D16 0.44380 -0.00330 0.00000 0.12074 0.12036 0.56416 D17 -2.87309 -0.00276 0.00000 0.09625 0.09621 -2.77688 D18 -2.98615 -0.00042 0.00000 0.02018 0.02003 -2.96612 D19 -0.01986 0.00012 0.00000 -0.00432 -0.00412 -0.02398 D20 -1.05824 0.00155 0.00000 0.02218 0.02166 -1.03658 D21 1.90805 0.00209 0.00000 -0.00231 -0.00249 1.90557 D22 3.10237 -0.00052 0.00000 -0.00820 -0.00867 3.09370 D23 -1.03636 0.00016 0.00000 -0.00324 -0.00438 -1.04074 D24 0.96241 0.00003 0.00000 -0.01503 -0.01484 0.94757 D25 0.91217 -0.00161 0.00000 -0.00260 -0.00255 0.90962 D26 3.05663 -0.00093 0.00000 0.00236 0.00174 3.05837 D27 -1.22779 -0.00106 0.00000 -0.00942 -0.00872 -1.23651 D28 -0.00144 -0.00008 0.00000 0.00119 0.00122 -0.00023 D29 -2.97450 -0.00059 0.00000 0.02690 0.02694 -2.94757 D30 2.97314 0.00053 0.00000 -0.02447 -0.02450 2.94864 D31 0.00008 0.00002 0.00000 0.00124 0.00122 0.00130 D32 -0.00316 0.00022 0.00000 -0.00278 -0.00273 -0.00589 D33 -0.46064 0.00091 0.00000 -0.00722 -0.00673 -0.46738 D34 -1.71625 0.00054 0.00000 -0.05919 -0.05874 -1.77499 D35 1.70956 0.00020 0.00000 0.07194 0.07176 1.78131 D36 0.45418 -0.00032 0.00000 0.00343 0.00289 0.45707 D37 -0.00330 0.00037 0.00000 -0.00101 -0.00111 -0.00441 D38 -1.25891 0.00000 0.00000 -0.05298 -0.05312 -1.31203 D39 2.16690 -0.00033 0.00000 0.07814 0.07738 2.24428 D40 -1.70679 -0.00006 0.00000 -0.07497 -0.07476 -1.78155 D41 -2.16427 0.00063 0.00000 -0.07941 -0.07876 -2.24303 D42 2.86331 0.00026 0.00000 -0.13138 -0.13077 2.73254 D43 0.00593 -0.00008 0.00000 -0.00025 -0.00027 0.00566 D44 1.70580 -0.00082 0.00000 0.05123 0.05084 1.75663 D45 1.24832 -0.00013 0.00000 0.04680 0.04684 1.29515 D46 -0.00730 -0.00049 0.00000 -0.00517 -0.00517 -0.01247 D47 -2.86467 -0.00083 0.00000 0.12595 0.12533 -2.73934 Item Value Threshold Converged? Maximum Force 0.017171 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.084693 0.001800 NO RMS Displacement 0.026331 0.001200 NO Predicted change in Energy= 5.689251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457774 1.395809 -0.498586 2 1 0 0.380841 2.469608 -0.385831 3 1 0 0.107874 1.040057 -1.462155 4 6 0 0.334147 -1.422284 -0.504377 5 1 0 0.019212 -1.036389 -1.468507 6 1 0 0.166013 -2.486647 -0.398497 7 6 0 1.296035 0.658618 0.292547 8 1 0 1.892305 1.140405 1.067020 9 6 0 1.234040 -0.764444 0.289834 10 1 0 1.784785 -1.299553 1.062828 11 6 0 -1.432942 0.742000 0.235093 12 1 0 -1.253748 1.292187 1.151076 13 1 0 -1.905479 1.326298 -0.543882 14 6 0 -1.487117 -0.626651 0.236108 15 1 0 -2.015213 -1.169885 -0.537715 16 1 0 -1.356861 -1.186285 1.154904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082441 0.000000 3 H 1.085105 1.810138 0.000000 4 C 2.820809 3.893977 2.651728 0.000000 5 H 2.654932 3.687136 2.078347 1.085193 0.000000 6 H 3.894690 4.960925 3.684073 1.082750 1.808237 7 C 1.368219 2.139500 2.153184 2.427029 2.757650 8 H 2.138746 2.482354 3.096932 3.385930 3.830901 9 C 2.427115 3.412267 2.755711 1.368697 2.154419 10 H 3.385845 4.275072 3.829014 2.139053 3.097444 11 C 2.130858 2.580695 2.311624 2.890251 2.858963 12 H 2.379376 2.533828 2.957458 3.553912 3.728928 13 H 2.364708 2.561132 2.231311 3.545729 3.184597 14 C 2.900469 3.669182 2.864613 2.120932 2.311411 15 H 3.563703 4.360053 3.200927 2.363115 2.241224 16 H 3.562883 4.331170 3.735110 2.380845 2.966199 6 7 8 9 10 6 H 0.000000 7 C 3.412797 0.000000 8 H 4.275901 1.089709 0.000000 9 C 2.140202 1.424415 2.160042 0.000000 10 H 2.482960 2.160241 2.442329 1.089579 0.000000 11 C 3.658177 2.730855 3.450811 3.063522 3.899597 12 H 4.323944 2.764033 3.150833 3.340743 3.994695 13 H 4.341748 3.375663 4.129494 3.863013 4.805690 14 C 2.568102 3.066111 3.902998 2.725173 3.441164 15 H 2.551665 3.872612 4.814698 3.377405 4.125353 16 H 2.534393 3.344426 3.997285 2.763886 3.145036 11 12 13 14 15 11 C 0.000000 12 H 1.083439 0.000000 13 H 1.082357 1.816260 0.000000 14 C 1.369724 2.138591 2.144160 0.000000 15 H 2.142797 3.081176 2.498602 1.082954 0.000000 16 H 2.137785 2.480619 3.082196 1.083671 1.816220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430848 -1.401081 0.502671 2 1 0 0.342471 -2.473950 0.389452 3 1 0 0.074797 -1.040781 1.462288 4 6 0 0.340428 1.418277 0.506183 5 1 0 0.010580 1.036569 1.466986 6 1 0 0.186018 2.484500 0.398137 7 6 0 1.286235 -0.674195 -0.279617 8 1 0 1.885098 -1.163341 -1.047449 9 6 0 1.241011 0.749500 -0.278050 10 1 0 1.806338 1.277717 -1.045236 11 6 0 -1.443997 -0.725355 -0.251589 12 1 0 -1.261437 -1.278041 -1.165400 13 1 0 -1.931771 -1.303678 0.522438 14 6 0 -1.482004 0.643840 -0.253647 15 1 0 -2.011970 1.193623 0.514249 16 1 0 -1.335250 1.201472 -1.171172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4111761 3.8525149 2.4460494 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 144.0871628542 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000093 0.005515 0.005952 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112911429548 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.004415470 0.005314988 -0.005106479 2 1 0.000100174 0.000171404 -0.000210452 3 1 0.000138292 -0.000132725 -0.000519600 4 6 0.003842880 -0.006037790 -0.005122514 5 1 0.000183197 0.000387427 -0.000459760 6 1 0.000216868 -0.000188760 -0.000073011 7 6 0.001519905 -0.005887465 0.003122763 8 1 0.000307166 -0.000140776 -0.000130976 9 6 0.001906983 0.005714101 0.002954008 10 1 0.000359102 0.000110987 -0.000155319 11 6 -0.006735514 0.002864669 0.003298227 12 1 0.000600932 0.000347490 0.000037603 13 1 -0.000143800 0.000084044 -0.000430219 14 6 -0.007742798 -0.001966579 0.003307164 15 1 0.000253416 -0.000179958 -0.000467265 16 1 0.000777726 -0.000461057 -0.000044171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007742798 RMS 0.002832954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005774312 RMS 0.001269265 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 --- -0.03600 0.00168 0.00609 0.00845 0.01041 Eigenvalues --- 0.01186 0.01316 0.01498 0.01624 0.01871 Eigenvalues --- 0.02105 0.02275 0.02612 0.02666 0.03099 Eigenvalues --- 0.03395 0.04023 0.04275 0.04630 0.05442 Eigenvalues --- 0.05848 0.06091 0.06595 0.08047 0.09162 Eigenvalues --- 0.10747 0.10968 0.12133 0.21795 0.22665 Eigenvalues --- 0.25036 0.26083 0.26434 0.27080 0.27242 Eigenvalues --- 0.27336 0.27684 0.27918 0.40092 0.60551 Eigenvalues --- 0.61985 0.69357 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D6 D17 1 -0.53998 -0.50239 0.23815 -0.20664 0.19911 D5 D47 D42 A6 R5 1 -0.17104 0.16969 -0.16585 -0.16419 -0.12538 RFO step: Lambda0=1.191646507D-03 Lambda=-6.00016277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353083 RMS(Int)= 0.00038865 Iteration 2 RMS(Cart)= 0.00027821 RMS(Int)= 0.00021800 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04552 0.00014 0.00000 -0.00014 -0.00014 2.04537 R2 2.05055 0.00013 0.00000 0.00070 0.00111 2.05166 R3 2.58556 0.00481 0.00000 0.02347 0.02349 2.60905 R4 4.02674 0.00495 0.00000 -0.07245 -0.07242 3.95432 R5 4.36834 0.00165 0.00000 0.03655 0.03623 4.40457 R6 4.21657 0.00094 0.00000 0.09338 0.09349 4.31006 R7 2.05072 -0.00005 0.00000 0.00123 0.00153 2.05225 R8 2.04610 0.00014 0.00000 -0.00050 -0.00050 2.04560 R9 2.58646 0.00463 0.00000 0.02328 0.02329 2.60975 R10 4.00798 0.00577 0.00000 -0.06322 -0.06320 3.94478 R11 4.36793 0.00179 0.00000 0.03020 0.03002 4.39795 R12 2.05925 0.00001 0.00000 -0.00003 -0.00003 2.05922 R13 2.69175 -0.00253 0.00000 -0.03138 -0.03135 2.66041 R14 2.05901 0.00002 0.00000 0.00010 0.00010 2.05910 R15 2.04740 0.00031 0.00000 0.00007 0.00007 2.04747 R16 2.04536 0.00008 0.00000 0.00102 0.00098 2.04634 R17 2.58840 0.00515 0.00000 0.02599 0.02596 2.61436 R18 2.04649 0.00030 0.00000 0.00062 0.00062 2.04711 R19 2.04784 0.00029 0.00000 0.00006 0.00006 2.04790 A1 1.97666 -0.00008 0.00000 0.00066 0.00007 1.97673 A2 2.11508 0.00019 0.00000 -0.00756 -0.00774 2.10734 A3 1.77772 0.00011 0.00000 0.00042 0.00038 1.77810 A4 2.13456 0.00014 0.00000 -0.01008 -0.01067 2.12389 A5 1.75098 0.00052 0.00000 -0.00349 -0.00354 1.74744 A6 1.45399 0.00155 0.00000 -0.04891 -0.04881 1.40518 A7 1.97292 0.00003 0.00000 0.00332 0.00267 1.97560 A8 2.13581 0.00011 0.00000 -0.01180 -0.01224 2.12357 A9 2.11510 0.00022 0.00000 -0.00786 -0.00801 2.10709 A10 1.77346 0.00019 0.00000 0.00725 0.00724 1.78070 A11 1.75351 0.00046 0.00000 -0.00540 -0.00542 1.74808 A12 2.10363 -0.00009 0.00000 -0.00781 -0.00781 2.09582 A13 2.10658 0.00058 0.00000 -0.00235 -0.00238 2.10421 A14 2.05655 -0.00038 0.00000 0.01118 0.01120 2.06775 A15 2.10586 0.00058 0.00000 -0.00190 -0.00194 2.10392 A16 2.10361 -0.00007 0.00000 -0.00784 -0.00783 2.09577 A17 2.05703 -0.00038 0.00000 0.01098 0.01099 2.06802 A18 1.55932 0.00011 0.00000 0.02501 0.02536 1.58469 A19 1.54473 -0.00032 0.00000 0.02896 0.02891 1.57364 A20 1.91977 -0.00041 0.00000 -0.00149 -0.00151 1.91827 A21 2.03199 -0.00016 0.00000 0.02361 0.02342 2.05541 A22 1.72718 -0.00002 0.00000 -0.00411 -0.00383 1.72335 A23 1.98945 -0.00014 0.00000 0.00101 0.00019 1.98965 A24 2.10986 -0.00013 0.00000 -0.00668 -0.00712 2.10274 A25 2.12079 0.00049 0.00000 -0.01319 -0.01344 2.10735 A26 1.91837 -0.00063 0.00000 0.00239 0.00237 1.92074 A27 1.55189 0.00003 0.00000 0.02172 0.02168 1.57358 A28 1.56987 0.00009 0.00000 0.01760 0.01787 1.58773 A29 1.72218 -0.00018 0.00000 -0.00014 0.00002 1.72220 A30 1.26811 0.00008 0.00000 0.02263 0.02285 1.29096 A31 2.04361 -0.00025 0.00000 0.01660 0.01646 2.06008 A32 2.11763 0.00039 0.00000 -0.01131 -0.01150 2.10613 A33 2.10818 -0.00009 0.00000 -0.00605 -0.00637 2.10181 A34 1.98821 -0.00009 0.00000 0.00165 0.00120 1.98941 D1 -1.36301 0.00026 0.00000 -0.02732 -0.02735 -1.39036 D2 2.13126 -0.00055 0.00000 0.02466 0.02468 2.15594 D3 0.01870 -0.00005 0.00000 -0.00465 -0.00468 0.01402 D4 2.96236 0.00062 0.00000 0.00270 0.00266 2.96503 D5 2.78025 0.00076 0.00000 -0.05912 -0.05908 2.72117 D6 -0.55926 0.00143 0.00000 -0.05177 -0.05174 -0.61100 D7 -1.91433 -0.00064 0.00000 0.00053 0.00060 -1.91373 D8 1.02933 0.00003 0.00000 0.00788 0.00794 1.03728 D9 -0.93931 0.00003 0.00000 0.00535 0.00532 -0.93399 D10 1.05066 -0.00010 0.00000 0.00482 0.00509 1.05575 D11 -3.08306 0.00021 0.00000 0.00230 0.00245 -3.08062 D12 1.24537 0.00048 0.00000 -0.00405 -0.00430 1.24106 D13 -3.04785 0.00035 0.00000 -0.00459 -0.00453 -3.05239 D14 -0.89839 0.00067 0.00000 -0.00710 -0.00717 -0.90556 D15 2.15420 0.00018 0.00000 0.00646 0.00663 2.16082 D16 0.56416 -0.00166 0.00000 0.04843 0.04839 0.61255 D17 -2.77688 -0.00097 0.00000 0.05697 0.05692 -2.71996 D18 -2.96612 -0.00053 0.00000 -0.00231 -0.00227 -2.96839 D19 -0.02398 0.00016 0.00000 0.00623 0.00626 -0.01771 D20 -1.03658 0.00012 0.00000 -0.00049 -0.00051 -1.03708 D21 1.90557 0.00081 0.00000 0.00805 0.00802 1.91359 D22 3.09370 -0.00028 0.00000 -0.00505 -0.00521 3.08849 D23 -1.04074 0.00001 0.00000 -0.00768 -0.00790 -1.04864 D24 0.94757 -0.00008 0.00000 -0.00660 -0.00668 0.94089 D25 0.90962 -0.00077 0.00000 0.00286 0.00289 0.91251 D26 3.05837 -0.00047 0.00000 0.00023 0.00021 3.05857 D27 -1.23651 -0.00056 0.00000 0.00130 0.00143 -1.23508 D28 -0.00023 0.00001 0.00000 -0.00225 -0.00223 -0.00246 D29 -2.94757 -0.00069 0.00000 -0.00851 -0.00855 -2.95612 D30 2.94864 0.00069 0.00000 0.00285 0.00292 2.95156 D31 0.00130 -0.00001 0.00000 -0.00341 -0.00340 -0.00210 D32 -0.00589 0.00008 0.00000 0.00158 0.00163 -0.00426 D33 -0.46738 0.00027 0.00000 0.00437 0.00484 -0.46253 D34 -1.77499 0.00029 0.00000 -0.02210 -0.02178 -1.79678 D35 1.78131 -0.00029 0.00000 0.02250 0.02270 1.80401 D36 0.45707 -0.00004 0.00000 -0.00212 -0.00259 0.45448 D37 -0.00441 0.00015 0.00000 0.00067 0.00062 -0.00379 D38 -1.31203 0.00017 0.00000 -0.02580 -0.02600 -1.33803 D39 2.24428 -0.00041 0.00000 0.01880 0.01848 2.26275 D40 -1.78155 0.00029 0.00000 -0.02576 -0.02588 -1.80743 D41 -2.24303 0.00048 0.00000 -0.02296 -0.02267 -2.26570 D42 2.73254 0.00050 0.00000 -0.04944 -0.04930 2.68324 D43 0.00566 -0.00008 0.00000 -0.00483 -0.00482 0.00084 D44 1.75663 -0.00037 0.00000 0.03089 0.03060 1.78724 D45 1.29515 -0.00018 0.00000 0.03369 0.03381 1.32896 D46 -0.01247 -0.00016 0.00000 0.00721 0.00719 -0.00528 D47 -2.73934 -0.00074 0.00000 0.05181 0.05167 -2.68768 Item Value Threshold Converged? Maximum Force 0.005774 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.052683 0.001800 NO RMS Displacement 0.013538 0.001200 NO Predicted change in Energy= 3.085776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439886 1.389914 -0.500550 2 1 0 0.367095 2.463584 -0.384580 3 1 0 0.135753 1.043273 -1.483439 4 6 0 0.318606 -1.419191 -0.505500 5 1 0 0.043928 -1.043393 -1.486690 6 1 0 0.157779 -2.484098 -0.396478 7 6 0 1.287068 0.649467 0.299587 8 1 0 1.882790 1.142375 1.067430 9 6 0 1.227521 -0.757096 0.296200 10 1 0 1.780776 -1.302562 1.060182 11 6 0 -1.412151 0.750794 0.234427 12 1 0 -1.250414 1.294445 1.157575 13 1 0 -1.917867 1.324855 -0.531949 14 6 0 -1.467312 -0.631567 0.234604 15 1 0 -2.021750 -1.162594 -0.529668 16 1 0 -1.350040 -1.185363 1.158708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082365 0.000000 3 H 1.085692 1.810605 0.000000 4 C 2.811726 3.884959 2.655848 0.000000 5 H 2.655228 3.690253 2.088688 1.086005 0.000000 6 H 3.885664 4.952121 3.691113 1.082487 1.810292 7 C 1.380651 2.146032 2.158655 2.421865 2.757165 8 H 2.145182 2.480172 3.093362 3.388569 3.831778 9 C 2.421741 3.402436 2.756883 1.381021 2.159064 10 H 3.388701 4.274305 3.831325 2.145437 3.093601 11 C 2.092536 2.546082 2.330797 2.872603 2.881235 12 H 2.369727 2.522193 2.993242 3.548444 3.759380 13 H 2.358859 2.557238 2.280784 3.540099 3.220057 14 C 2.874760 3.650808 2.885582 2.087489 2.327295 15 H 3.546237 4.344743 3.229605 2.354505 2.279720 16 H 3.548102 4.317997 3.762359 2.368258 2.993566 6 7 8 9 10 6 H 0.000000 7 C 3.402797 0.000000 8 H 4.274341 1.089690 0.000000 9 C 2.146319 1.407827 2.152246 0.000000 10 H 2.480323 2.152364 2.447076 1.089629 0.000000 11 C 3.650650 2.701906 3.421091 3.040628 3.884962 12 H 4.321512 2.755168 3.138186 3.330307 3.992748 13 H 4.339906 3.379232 4.127505 3.861841 4.808135 14 C 2.543827 3.038402 3.881192 2.698458 3.417878 15 H 2.552343 3.862577 4.807185 3.377017 4.123883 16 H 2.525635 3.325512 3.984706 2.751573 3.134558 11 12 13 14 15 11 C 0.000000 12 H 1.083475 0.000000 13 H 1.082878 1.816840 0.000000 14 C 1.383462 2.146728 2.148998 0.000000 15 H 2.148605 3.078763 2.489618 1.083283 0.000000 16 H 2.146359 2.481808 3.079276 1.083702 1.817230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376537 -1.404924 0.507241 2 1 0 0.265145 -2.475269 0.391189 3 1 0 0.072300 -1.045813 1.485610 4 6 0 0.360543 1.406756 0.508192 5 1 0 0.058691 1.042830 1.485867 6 1 0 0.241225 2.476792 0.396101 7 6 0 1.261644 -0.697805 -0.281914 8 1 0 1.848840 -1.213713 -1.041167 9 6 0 1.254803 0.710005 -0.280514 10 1 0 1.838421 1.233338 -1.037352 11 6 0 -1.440112 -0.697873 -0.253402 12 1 0 -1.286350 -1.248442 -1.173809 13 1 0 -1.977332 -1.251558 0.506501 14 6 0 -1.443429 0.685583 -0.255486 15 1 0 -1.987896 1.238031 0.500727 16 1 0 -1.292963 1.233354 -1.178371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4167945 3.9107999 2.4770299 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 144.2828158111 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000381 0.001492 0.012657 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112543525693 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0053 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 -0.009284339 0.001383871 -0.000725521 2 1 0.000250167 0.000189550 -0.000247501 3 1 0.000574127 0.000042242 -0.000463393 4 6 -0.009154537 -0.000462650 -0.000853531 5 1 0.000672573 -0.000110964 -0.000425443 6 1 0.000174407 -0.000158999 -0.000152729 7 6 0.003430332 -0.006066986 0.003601632 8 1 0.000416919 0.000025352 -0.000286292 9 6 0.003849966 0.005671327 0.003539762 10 1 0.000389767 -0.000058966 -0.000266811 11 6 0.006089906 0.008350336 -0.002334565 12 1 -0.000436454 -0.000000768 0.000440421 13 1 -0.000751717 0.000006301 0.000005528 14 6 0.004921177 -0.008917220 -0.002316576 15 1 -0.000689709 0.000070438 0.000084427 16 1 -0.000452586 0.000037136 0.000400592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009284339 RMS 0.003289935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006810205 RMS 0.001316961 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 --- -0.07898 0.00176 0.00764 0.00880 0.01055 Eigenvalues --- 0.01263 0.01394 0.01513 0.01675 0.01890 Eigenvalues --- 0.02105 0.02316 0.02625 0.02836 0.03193 Eigenvalues --- 0.03385 0.04047 0.04271 0.04750 0.05440 Eigenvalues --- 0.05838 0.06223 0.06596 0.08033 0.09170 Eigenvalues --- 0.10745 0.10971 0.12128 0.21746 0.22629 Eigenvalues --- 0.25012 0.26082 0.26430 0.27075 0.27238 Eigenvalues --- 0.27324 0.27683 0.27914 0.39540 0.60545 Eigenvalues --- 0.61955 0.68181 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D6 1 -0.54285 -0.50814 0.22555 0.20693 -0.19623 A6 D5 D47 D42 R13 1 -0.17959 -0.17925 0.15313 -0.14486 -0.13585 RFO step: Lambda0=9.706825111D-04 Lambda=-2.65172612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00796404 RMS(Int)= 0.00009397 Iteration 2 RMS(Cart)= 0.00007281 RMS(Int)= 0.00005317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04537 0.00014 0.00000 -0.00085 -0.00085 2.04453 R2 2.05166 0.00031 0.00000 -0.00050 -0.00041 2.05125 R3 2.60905 0.00603 0.00000 -0.00290 -0.00288 2.60617 R4 3.95432 -0.00399 0.00000 0.04967 0.04968 4.00401 R5 4.40457 -0.00100 0.00000 0.00030 0.00027 4.40484 R6 4.31006 -0.00016 0.00000 -0.01889 -0.01890 4.29116 R7 2.05225 0.00039 0.00000 -0.00071 -0.00066 2.05160 R8 2.04560 0.00012 0.00000 -0.00090 -0.00090 2.04471 R9 2.60975 0.00596 0.00000 -0.00296 -0.00297 2.60679 R10 3.94478 -0.00438 0.00000 0.05083 0.05084 3.99562 R11 4.39795 -0.00064 0.00000 0.00845 0.00840 4.40635 R12 2.05922 0.00004 0.00000 0.00019 0.00019 2.05941 R13 2.66041 -0.00287 0.00000 0.00613 0.00613 2.66654 R14 2.05910 0.00004 0.00000 0.00021 0.00021 2.05931 R15 2.04747 0.00031 0.00000 -0.00032 -0.00032 2.04715 R16 2.04634 0.00058 0.00000 -0.00008 -0.00009 2.04625 R17 2.61436 0.00681 0.00000 -0.00408 -0.00408 2.61029 R18 2.04711 0.00026 0.00000 -0.00059 -0.00059 2.04652 R19 2.04790 0.00027 0.00000 -0.00044 -0.00044 2.04746 A1 1.97673 -0.00011 0.00000 0.00192 0.00187 1.97860 A2 2.10734 0.00013 0.00000 0.00417 0.00414 2.11148 A3 1.77810 0.00012 0.00000 0.00577 0.00577 1.78386 A4 2.12389 -0.00036 0.00000 0.00250 0.00231 2.12620 A5 1.74744 -0.00053 0.00000 -0.00392 -0.00395 1.74350 A6 1.40518 -0.00124 0.00000 0.02129 0.02133 1.42651 A7 1.97560 0.00002 0.00000 0.00313 0.00302 1.97861 A8 2.12357 -0.00055 0.00000 0.00159 0.00147 2.12504 A9 2.10709 0.00002 0.00000 0.00396 0.00393 2.11102 A10 1.78070 0.00012 0.00000 0.00194 0.00194 1.78263 A11 1.74808 -0.00049 0.00000 -0.00385 -0.00386 1.74422 A12 2.09582 0.00001 0.00000 0.00088 0.00086 2.09668 A13 2.10421 0.00010 0.00000 0.00378 0.00376 2.10797 A14 2.06775 -0.00009 0.00000 -0.00303 -0.00305 2.06470 A15 2.10392 0.00017 0.00000 0.00390 0.00386 2.10779 A16 2.09577 -0.00002 0.00000 0.00089 0.00089 2.09666 A17 2.06802 -0.00013 0.00000 -0.00321 -0.00321 2.06480 A18 1.58469 0.00007 0.00000 -0.01536 -0.01529 1.56940 A19 1.57364 0.00044 0.00000 -0.01070 -0.01071 1.56293 A20 1.91827 -0.00002 0.00000 0.00014 0.00014 1.91840 A21 2.05541 0.00031 0.00000 -0.01528 -0.01534 2.04007 A22 1.72335 -0.00024 0.00000 -0.00022 -0.00014 1.72321 A23 1.98965 0.00015 0.00000 0.00403 0.00382 1.99347 A24 2.10274 0.00002 0.00000 0.00389 0.00378 2.10652 A25 2.10735 -0.00036 0.00000 0.00309 0.00304 2.11039 A26 1.92074 -0.00001 0.00000 -0.00279 -0.00280 1.91795 A27 1.57358 0.00028 0.00000 -0.00900 -0.00899 1.56459 A28 1.58773 0.00008 0.00000 -0.01489 -0.01482 1.57291 A29 1.72220 -0.00029 0.00000 -0.00202 -0.00195 1.72025 A30 1.29096 0.00027 0.00000 -0.00741 -0.00740 1.28355 A31 2.06008 0.00032 0.00000 -0.01584 -0.01587 2.04421 A32 2.10613 -0.00023 0.00000 0.00400 0.00391 2.11004 A33 2.10181 0.00002 0.00000 0.00418 0.00404 2.10585 A34 1.98941 0.00007 0.00000 0.00336 0.00319 1.99260 D1 -1.39036 -0.00045 0.00000 0.00419 0.00420 -1.38616 D2 2.15594 0.00039 0.00000 -0.01872 -0.01868 2.13726 D3 0.01402 0.00001 0.00000 -0.00270 -0.00271 0.01130 D4 2.96503 0.00011 0.00000 0.00688 0.00689 2.97191 D5 2.72117 -0.00095 0.00000 0.02134 0.02133 2.74250 D6 -0.61100 -0.00086 0.00000 0.03093 0.03093 -0.58007 D7 -1.91373 0.00018 0.00000 -0.00880 -0.00877 -1.92250 D8 1.03728 0.00028 0.00000 0.00078 0.00083 1.03811 D9 -0.93399 -0.00005 0.00000 -0.00665 -0.00667 -0.94066 D10 1.05575 0.00011 0.00000 -0.00294 -0.00291 1.05284 D11 -3.08062 -0.00010 0.00000 -0.00417 -0.00417 -3.08478 D12 1.24106 -0.00007 0.00000 -0.00152 -0.00159 1.23947 D13 -3.05239 0.00009 0.00000 0.00219 0.00217 -3.05021 D14 -0.90556 -0.00012 0.00000 0.00095 0.00091 -0.90465 D15 2.16082 0.00005 0.00000 -0.00432 -0.00420 2.15662 D16 0.61255 0.00114 0.00000 -0.03015 -0.03015 0.58239 D17 -2.71996 0.00124 0.00000 -0.02084 -0.02083 -2.74079 D18 -2.96839 -0.00023 0.00000 -0.00586 -0.00586 -2.97425 D19 -0.01771 -0.00013 0.00000 0.00345 0.00346 -0.01425 D20 -1.03708 -0.00042 0.00000 -0.00453 -0.00456 -1.04165 D21 1.91359 -0.00032 0.00000 0.00478 0.00476 1.91836 D22 3.08849 0.00006 0.00000 0.00144 0.00143 3.08991 D23 -1.04864 -0.00006 0.00000 0.00120 0.00115 -1.04749 D24 0.94089 0.00001 0.00000 0.00423 0.00422 0.94511 D25 0.91251 0.00018 0.00000 -0.00208 -0.00206 0.91045 D26 3.05857 0.00005 0.00000 -0.00233 -0.00234 3.05623 D27 -1.23508 0.00013 0.00000 0.00070 0.00073 -1.23436 D28 -0.00246 0.00003 0.00000 0.00254 0.00254 0.00008 D29 -2.95612 -0.00009 0.00000 -0.00705 -0.00704 -2.96316 D30 2.95156 0.00013 0.00000 0.01237 0.01237 2.96393 D31 -0.00210 0.00002 0.00000 0.00279 0.00279 0.00069 D32 -0.00426 -0.00004 0.00000 0.00108 0.00110 -0.00317 D33 -0.46253 -0.00012 0.00000 0.00269 0.00275 -0.45978 D34 -1.79678 -0.00027 0.00000 0.01240 0.01246 -1.78432 D35 1.80401 0.00007 0.00000 -0.01759 -0.01757 1.78644 D36 0.45448 0.00010 0.00000 0.00035 0.00027 0.45475 D37 -0.00379 0.00002 0.00000 0.00195 0.00193 -0.00187 D38 -1.33803 -0.00013 0.00000 0.01167 0.01163 -1.32641 D39 2.26275 0.00020 0.00000 -0.01833 -0.01840 2.24435 D40 -1.80743 -0.00012 0.00000 0.01847 0.01846 -1.78897 D41 -2.26570 -0.00020 0.00000 0.02008 0.02012 -2.24559 D42 2.68324 -0.00035 0.00000 0.02979 0.02982 2.71306 D43 0.00084 -0.00002 0.00000 -0.00021 -0.00021 0.00063 D44 1.78724 0.00032 0.00000 -0.01083 -0.01086 1.77638 D45 1.32896 0.00024 0.00000 -0.00922 -0.00920 1.31976 D46 -0.00528 0.00009 0.00000 0.00049 0.00050 -0.00478 D47 -2.68768 0.00042 0.00000 -0.02950 -0.02953 -2.71720 Item Value Threshold Converged? Maximum Force 0.006810 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.031935 0.001800 NO RMS Displacement 0.007965 0.001200 NO Predicted change in Energy= 3.582709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449790 1.395307 -0.502023 2 1 0 0.381816 2.469490 -0.392230 3 1 0 0.125671 1.040698 -1.475397 4 6 0 0.328365 -1.424522 -0.507338 5 1 0 0.038469 -1.039856 -1.480296 6 1 0 0.170203 -2.489768 -0.402529 7 6 0 1.289337 0.651447 0.300359 8 1 0 1.889879 1.141401 1.066479 9 6 0 1.228749 -0.758321 0.297877 10 1 0 1.784337 -1.300732 1.062501 11 6 0 -1.427681 0.749595 0.237973 12 1 0 -1.251538 1.295537 1.156923 13 1 0 -1.920898 1.326854 -0.534055 14 6 0 -1.484212 -0.630551 0.237530 15 1 0 -2.026814 -1.164634 -0.532640 16 1 0 -1.353808 -1.189101 1.156725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081917 0.000000 3 H 1.085476 1.811162 0.000000 4 C 2.822448 3.896080 2.656225 0.000000 5 H 2.656355 3.690161 2.082387 1.085658 0.000000 6 H 3.896393 4.963782 3.690152 1.082012 1.811403 7 C 1.379125 2.146755 2.158460 2.426002 2.756068 8 H 2.144417 2.483125 3.095756 3.391045 3.830360 9 C 2.425847 3.407684 2.756402 1.379452 2.158223 10 H 3.390779 4.277602 3.830717 2.144661 3.095468 11 C 2.118828 2.574777 2.330939 2.892399 2.881697 12 H 2.378355 2.538875 2.981737 3.558733 3.751414 13 H 2.371892 2.574534 2.270783 3.553867 3.214935 14 C 2.896792 3.672726 2.884253 2.114392 2.331741 15 H 3.561994 4.362118 3.222650 2.369610 2.275745 16 H 3.561401 4.335545 3.753522 2.377864 2.985731 6 7 8 9 10 6 H 0.000000 7 C 3.407894 0.000000 8 H 4.277926 1.089791 0.000000 9 C 2.146857 1.411071 2.153319 0.000000 10 H 2.483051 2.153343 2.444415 1.089741 0.000000 11 C 3.668371 2.719505 3.441822 3.055162 3.898813 12 H 4.333794 2.757644 3.146497 3.332885 3.995756 13 H 4.353918 3.384972 4.137406 3.867860 4.814765 14 C 2.569718 3.056148 3.900187 2.716639 3.437023 15 H 2.569007 3.871549 4.818243 3.384308 4.133747 16 H 2.538822 3.332746 3.995108 2.755502 3.141542 11 12 13 14 15 11 C 0.000000 12 H 1.083304 0.000000 13 H 1.082829 1.818909 0.000000 14 C 1.381303 2.146913 2.148830 0.000000 15 H 2.148738 3.083523 2.493738 1.082970 0.000000 16 H 2.146650 2.486743 3.083887 1.083468 1.818651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400395 -1.407393 0.508294 2 1 0 0.302542 -2.479273 0.398554 3 1 0 0.075844 -1.042494 1.477713 4 6 0 0.360709 1.414775 0.510132 5 1 0 0.048939 1.039717 1.480073 6 1 0 0.234672 2.484043 0.402759 7 6 0 1.270058 -0.689035 -0.285201 8 1 0 1.864662 -1.197009 -1.044183 9 6 0 1.250337 0.721898 -0.284456 10 1 0 1.829916 1.247159 -1.043221 11 6 0 -1.449190 -0.708344 -0.253152 12 1 0 -1.278698 -1.260149 -1.169663 13 1 0 -1.967523 -1.270238 0.513741 14 6 0 -1.465693 0.672860 -0.254379 15 1 0 -2.001150 1.223269 0.509270 16 1 0 -1.308898 1.226409 -1.172476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3976279 3.8635901 2.4534082 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 144.0296780938 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000108 -0.001488 -0.004193 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112859515835 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000463116 0.000054317 -0.000248885 2 1 -0.000081418 -0.000040588 0.000035363 3 1 0.000038331 -0.000007061 -0.000022259 4 6 0.000597960 -0.000086888 -0.000221784 5 1 -0.000040819 -0.000013108 0.000042367 6 1 -0.000083402 0.000056011 0.000032878 7 6 0.000006839 0.000624596 -0.000008286 8 1 -0.000034957 0.000012194 0.000033510 9 6 -0.000072624 -0.000671746 -0.000062522 10 1 -0.000018679 -0.000013159 0.000019826 11 6 -0.000553576 -0.000276143 0.000247325 12 1 0.000079288 -0.000012427 -0.000055472 13 1 0.000078520 -0.000000630 0.000028516 14 6 -0.000624394 0.000360597 0.000266664 15 1 0.000158267 0.000000520 -0.000022733 16 1 0.000087547 0.000013515 -0.000064508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671746 RMS 0.000235542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551352 RMS 0.000088318 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 --- -0.08742 0.00178 0.00787 0.00920 0.01054 Eigenvalues --- 0.01281 0.01430 0.01523 0.01697 0.01885 Eigenvalues --- 0.02107 0.02397 0.02629 0.02871 0.03299 Eigenvalues --- 0.03415 0.04083 0.04269 0.04706 0.05447 Eigenvalues --- 0.05845 0.06193 0.06602 0.08043 0.09135 Eigenvalues --- 0.10748 0.10972 0.12131 0.21771 0.22647 Eigenvalues --- 0.25020 0.26082 0.26431 0.27077 0.27239 Eigenvalues --- 0.27321 0.27683 0.27914 0.39459 0.60548 Eigenvalues --- 0.61952 0.67991 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D6 1 -0.54804 -0.50817 0.22175 0.20639 -0.19151 A6 D5 D47 R13 D42 1 -0.18131 -0.17691 0.15076 -0.14577 -0.14218 RFO step: Lambda0=4.876553485D-06 Lambda=-3.61516895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172268 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 -0.00003 0.00000 -0.00008 -0.00008 2.04445 R2 2.05125 -0.00003 0.00000 0.00011 0.00012 2.05137 R3 2.60617 -0.00006 0.00000 0.00103 0.00103 2.60720 R4 4.00401 0.00031 0.00000 -0.00563 -0.00563 3.99838 R5 4.40484 0.00013 0.00000 0.00361 0.00361 4.40845 R6 4.29116 0.00004 0.00000 0.00595 0.00595 4.29711 R7 2.05160 -0.00004 0.00000 -0.00009 -0.00009 2.05151 R8 2.04471 -0.00004 0.00000 -0.00013 -0.00013 2.04458 R9 2.60679 -0.00014 0.00000 0.00075 0.00075 2.60754 R10 3.99562 0.00039 0.00000 -0.00150 -0.00150 3.99412 R11 4.40635 0.00006 0.00000 0.00088 0.00088 4.40723 R12 2.05941 0.00001 0.00000 -0.00022 -0.00022 2.05918 R13 2.66654 0.00055 0.00000 0.00023 0.00023 2.66677 R14 2.05931 0.00001 0.00000 -0.00019 -0.00019 2.05913 R15 2.04715 -0.00004 0.00000 -0.00004 -0.00004 2.04711 R16 2.04625 -0.00008 0.00000 -0.00014 -0.00014 2.04611 R17 2.61029 -0.00020 0.00000 0.00087 0.00087 2.61116 R18 2.04652 -0.00006 0.00000 -0.00024 -0.00024 2.04628 R19 2.04746 -0.00005 0.00000 -0.00017 -0.00017 2.04729 A1 1.97860 0.00001 0.00000 0.00020 0.00021 1.97880 A2 2.11148 -0.00001 0.00000 -0.00004 -0.00005 2.11143 A3 1.78386 -0.00005 0.00000 -0.00290 -0.00290 1.78096 A4 2.12620 0.00003 0.00000 -0.00086 -0.00086 2.12534 A5 1.74350 0.00005 0.00000 0.00022 0.00022 1.74372 A6 1.42651 0.00006 0.00000 -0.00544 -0.00543 1.42108 A7 1.97861 0.00000 0.00000 -0.00006 -0.00006 1.97855 A8 2.12504 0.00006 0.00000 -0.00006 -0.00007 2.12497 A9 2.11102 -0.00001 0.00000 0.00009 0.00009 2.11111 A10 1.78263 -0.00006 0.00000 -0.00139 -0.00139 1.78124 A11 1.74422 0.00006 0.00000 0.00026 0.00026 1.74448 A12 2.09668 0.00002 0.00000 0.00026 0.00026 2.09694 A13 2.10797 -0.00006 0.00000 -0.00114 -0.00114 2.10683 A14 2.06470 0.00004 0.00000 0.00068 0.00068 2.06538 A15 2.10779 -0.00008 0.00000 -0.00112 -0.00112 2.10667 A16 2.09666 0.00002 0.00000 0.00029 0.00030 2.09696 A17 2.06480 0.00005 0.00000 0.00068 0.00068 2.06548 A18 1.56940 -0.00001 0.00000 0.00222 0.00222 1.57162 A19 1.56293 -0.00005 0.00000 -0.00008 -0.00008 1.56285 A20 1.91840 0.00001 0.00000 -0.00064 -0.00064 1.91776 A21 2.04007 -0.00004 0.00000 0.00232 0.00232 2.04239 A22 1.72321 0.00001 0.00000 -0.00192 -0.00192 1.72129 A23 1.99347 0.00000 0.00000 0.00005 0.00004 1.99352 A24 2.10652 0.00002 0.00000 -0.00057 -0.00057 2.10595 A25 2.11039 0.00001 0.00000 -0.00003 -0.00003 2.11036 A26 1.91795 0.00002 0.00000 0.00002 0.00002 1.91797 A27 1.56459 -0.00005 0.00000 -0.00057 -0.00057 1.56402 A28 1.57291 -0.00003 0.00000 -0.00029 -0.00029 1.57262 A29 1.72025 0.00002 0.00000 0.00046 0.00046 1.72071 A30 1.28355 -0.00004 0.00000 -0.00094 -0.00094 1.28262 A31 2.04421 -0.00005 0.00000 -0.00045 -0.00045 2.04376 A32 2.11004 0.00000 0.00000 0.00001 0.00001 2.11005 A33 2.10585 0.00002 0.00000 -0.00027 -0.00027 2.10559 A34 1.99260 0.00000 0.00000 0.00064 0.00064 1.99324 D1 -1.38616 0.00007 0.00000 0.00195 0.00195 -1.38421 D2 2.13726 0.00000 0.00000 0.00384 0.00384 2.14110 D3 0.01130 -0.00002 0.00000 0.00004 0.00004 0.01134 D4 2.97191 -0.00004 0.00000 -0.00114 -0.00114 2.97077 D5 2.74250 0.00006 0.00000 -0.00196 -0.00196 2.74054 D6 -0.58007 0.00004 0.00000 -0.00314 -0.00314 -0.58321 D7 -1.92250 0.00001 0.00000 0.00349 0.00349 -1.91901 D8 1.03811 0.00000 0.00000 0.00231 0.00231 1.04042 D9 -0.94066 -0.00001 0.00000 -0.00228 -0.00228 -0.94294 D10 1.05284 -0.00001 0.00000 -0.00226 -0.00226 1.05058 D11 -3.08478 -0.00002 0.00000 -0.00247 -0.00247 -3.08726 D12 1.23947 -0.00002 0.00000 -0.00330 -0.00330 1.23617 D13 -3.05021 -0.00002 0.00000 -0.00328 -0.00328 -3.05349 D14 -0.90465 -0.00004 0.00000 -0.00349 -0.00349 -0.90814 D15 2.15662 -0.00002 0.00000 -0.00318 -0.00317 2.15345 D16 0.58239 -0.00008 0.00000 0.00224 0.00224 0.58464 D17 -2.74079 -0.00011 0.00000 0.00139 0.00139 -2.73940 D18 -2.97425 0.00008 0.00000 0.00214 0.00214 -2.97211 D19 -0.01425 0.00005 0.00000 0.00129 0.00129 -0.01296 D20 -1.04165 0.00005 0.00000 0.00065 0.00065 -1.04100 D21 1.91836 0.00002 0.00000 -0.00021 -0.00021 1.91815 D22 3.08991 0.00003 0.00000 -0.00111 -0.00111 3.08880 D23 -1.04749 0.00002 0.00000 -0.00134 -0.00134 -1.04883 D24 0.94511 0.00002 0.00000 -0.00070 -0.00070 0.94441 D25 0.91045 0.00004 0.00000 -0.00081 -0.00081 0.90964 D26 3.05623 0.00003 0.00000 -0.00104 -0.00104 3.05519 D27 -1.23436 0.00003 0.00000 -0.00040 -0.00040 -1.23476 D28 0.00008 -0.00001 0.00000 -0.00070 -0.00070 -0.00062 D29 -2.96316 0.00002 0.00000 0.00017 0.00017 -2.96299 D30 2.96393 -0.00003 0.00000 -0.00190 -0.00189 2.96204 D31 0.00069 0.00000 0.00000 -0.00103 -0.00102 -0.00033 D32 -0.00317 0.00001 0.00000 0.00231 0.00231 -0.00085 D33 -0.45978 0.00003 0.00000 0.00219 0.00219 -0.45759 D34 -1.78432 0.00007 0.00000 0.00302 0.00302 -1.78130 D35 1.78644 0.00000 0.00000 0.00182 0.00183 1.78826 D36 0.45475 -0.00001 0.00000 0.00127 0.00127 0.45601 D37 -0.00187 0.00000 0.00000 0.00115 0.00115 -0.00072 D38 -1.32641 0.00004 0.00000 0.00197 0.00197 -1.32443 D39 2.24435 -0.00003 0.00000 0.00078 0.00078 2.24513 D40 -1.78897 0.00001 0.00000 0.00023 0.00023 -1.78875 D41 -2.24559 0.00003 0.00000 0.00011 0.00011 -2.24548 D42 2.71306 0.00007 0.00000 0.00093 0.00093 2.71399 D43 0.00063 0.00000 0.00000 -0.00026 -0.00026 0.00037 D44 1.77638 -0.00004 0.00000 0.00176 0.00176 1.77813 D45 1.31976 -0.00002 0.00000 0.00164 0.00164 1.32140 D46 -0.00478 0.00001 0.00000 0.00246 0.00246 -0.00232 D47 -2.71720 -0.00006 0.00000 0.00127 0.00127 -2.71594 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007690 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy= 6.307625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448112 1.393663 -0.502954 2 1 0 0.377747 2.467671 -0.393351 3 1 0 0.127576 1.038218 -1.477279 4 6 0 0.328206 -1.424162 -0.507392 5 1 0 0.039639 -1.039766 -1.480799 6 1 0 0.168420 -2.489042 -0.402039 7 6 0 1.288881 0.651450 0.300614 8 1 0 1.887688 1.142510 1.067217 9 6 0 1.229231 -0.758479 0.298216 10 1 0 1.784518 -1.301049 1.062806 11 6 0 -1.426121 0.750511 0.238951 12 1 0 -1.249831 1.294895 1.158774 13 1 0 -1.919954 1.328817 -0.531793 14 6 0 -1.483528 -0.630059 0.237132 15 1 0 -2.025496 -1.163021 -0.534082 16 1 0 -1.353423 -1.189313 1.155838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081877 0.000000 3 H 1.085539 1.811304 0.000000 4 C 2.820379 3.893819 2.654100 0.000000 5 H 2.654168 3.687678 2.079846 1.085612 0.000000 6 H 3.894074 4.961139 3.687732 1.081943 1.811273 7 C 1.379671 2.147187 2.158500 2.425683 2.755766 8 H 2.144969 2.483794 3.095695 3.391044 3.830143 9 C 2.425642 3.407541 2.755748 1.379849 2.158505 10 H 3.391026 4.278160 3.830099 2.145115 3.095609 11 C 2.115849 2.569510 2.332851 2.892040 2.882895 12 H 2.377836 2.536436 2.985282 3.558030 3.752428 13 H 2.369130 2.568187 2.273933 3.554393 3.217266 14 C 2.893858 3.668485 2.884096 2.113598 2.332206 15 H 3.557575 4.356295 3.220372 2.368295 2.275137 16 H 3.559338 4.332490 3.753473 2.376838 2.985773 6 7 8 9 10 6 H 0.000000 7 C 3.407616 0.000000 8 H 4.278172 1.089674 0.000000 9 C 2.147213 1.411193 2.153761 0.000000 10 H 2.483721 2.153798 2.445740 1.089643 0.000000 11 C 3.667170 2.717508 3.438170 3.054743 3.898183 12 H 4.331945 2.755996 3.142551 3.332064 3.994422 13 H 4.353641 3.383541 4.133967 3.868215 4.814774 14 C 2.567740 3.054922 3.898222 2.716484 3.436872 15 H 2.566912 3.869641 4.815874 3.383729 4.133438 16 H 2.536194 3.331904 3.993751 2.755219 3.141307 11 12 13 14 15 11 C 0.000000 12 H 1.083284 0.000000 13 H 1.082754 1.818854 0.000000 14 C 1.381764 2.146971 2.149165 0.000000 15 H 2.149055 3.083629 2.494074 1.082843 0.000000 16 H 2.146831 2.486369 3.083835 1.083380 1.818847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387463 -1.408730 0.509538 2 1 0 0.278684 -2.479554 0.400181 3 1 0 0.069389 -1.040347 1.479856 4 6 0 0.371737 1.411605 0.509924 5 1 0 0.058276 1.039470 1.480394 6 1 0 0.252606 2.481515 0.401760 7 6 0 1.264035 -0.699190 -0.285238 8 1 0 1.852833 -1.213090 -1.044588 9 6 0 1.256511 0.711982 -0.284863 10 1 0 1.839999 1.232616 -1.043681 11 6 0 -1.453293 -0.697794 -0.254010 12 1 0 -1.286952 -1.249582 -1.171270 13 1 0 -1.976764 -1.256401 0.511687 14 6 0 -1.459655 0.683956 -0.254161 15 1 0 -1.990160 1.237636 0.510399 16 1 0 -1.298688 1.236759 -1.171881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993174 3.8661524 2.4557019 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 144.0482064132 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000150 0.000083 0.003971 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860357744 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 -0.000010890 -0.000008484 0.000024845 2 1 0.000030336 0.000010315 -0.000011612 3 1 0.000022501 0.000011566 -0.000012404 4 6 0.000106688 0.000003319 -0.000004205 5 1 0.000007637 -0.000009720 0.000002346 6 1 0.000003937 0.000004092 0.000007203 7 6 -0.000003299 -0.000034263 -0.000001149 8 1 0.000004016 0.000001277 -0.000005248 9 6 -0.000051551 0.000014395 -0.000032415 10 1 -0.000000458 -0.000002679 -0.000003214 11 6 0.000019804 -0.000065185 -0.000021652 12 1 -0.000001980 -0.000001090 0.000000165 13 1 -0.000053458 -0.000004453 0.000023329 14 6 -0.000052606 0.000068639 0.000030170 15 1 -0.000001627 0.000006112 0.000009058 16 1 -0.000019048 0.000006160 -0.000005216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106688 RMS 0.000027785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060668 RMS 0.000012878 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 --- -0.08642 0.00094 0.00802 0.00914 0.00992 Eigenvalues --- 0.01315 0.01416 0.01554 0.01705 0.01910 Eigenvalues --- 0.02112 0.02425 0.02635 0.02863 0.03297 Eigenvalues --- 0.03442 0.04118 0.04266 0.04622 0.05446 Eigenvalues --- 0.05844 0.06142 0.06571 0.08040 0.09065 Eigenvalues --- 0.10746 0.10971 0.12129 0.21768 0.22645 Eigenvalues --- 0.25020 0.26082 0.26433 0.27077 0.27239 Eigenvalues --- 0.27320 0.27683 0.27913 0.39520 0.60555 Eigenvalues --- 0.61951 0.68012 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D6 1 -0.55143 -0.50687 0.21894 0.20473 -0.18847 A6 D5 D47 R13 D42 1 -0.17657 -0.17557 0.15131 -0.14828 -0.14366 RFO step: Lambda0=2.700308819D-08 Lambda=-3.22580798D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094316 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04445 0.00001 0.00000 0.00006 0.00006 2.04451 R2 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R3 2.60720 -0.00001 0.00000 0.00014 0.00014 2.60734 R4 3.99838 0.00002 0.00000 -0.00151 -0.00151 3.99687 R5 4.40845 0.00001 0.00000 -0.00059 -0.00059 4.40786 R6 4.29711 0.00002 0.00000 0.00201 0.00201 4.29912 R7 2.05151 -0.00001 0.00000 -0.00009 -0.00009 2.05141 R8 2.04458 0.00000 0.00000 -0.00002 -0.00002 2.04455 R9 2.60754 -0.00006 0.00000 -0.00006 -0.00006 2.60748 R10 3.99412 0.00006 0.00000 0.00156 0.00156 3.99568 R11 4.40723 0.00002 0.00000 0.00058 0.00058 4.40781 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.66677 -0.00003 0.00000 -0.00020 -0.00020 2.66657 R14 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R15 2.04711 0.00000 0.00000 0.00006 0.00006 2.04717 R16 2.04611 0.00000 0.00000 0.00005 0.00005 2.04615 R17 2.61116 -0.00006 0.00000 0.00001 0.00001 2.61117 R18 2.04628 -0.00001 0.00000 -0.00007 -0.00007 2.04621 R19 2.04729 -0.00001 0.00000 -0.00008 -0.00008 2.04721 A1 1.97880 0.00000 0.00000 -0.00019 -0.00019 1.97861 A2 2.11143 0.00000 0.00000 -0.00021 -0.00021 2.11122 A3 1.78096 0.00002 0.00000 0.00060 0.00060 1.78156 A4 2.12534 0.00000 0.00000 -0.00004 -0.00004 2.12530 A5 1.74372 0.00000 0.00000 0.00015 0.00015 1.74387 A6 1.42108 0.00001 0.00000 -0.00096 -0.00096 1.42012 A7 1.97855 0.00000 0.00000 0.00008 0.00008 1.97863 A8 2.12497 0.00001 0.00000 0.00019 0.00019 2.12516 A9 2.11111 0.00000 0.00000 -0.00005 -0.00005 2.11106 A10 1.78124 0.00000 0.00000 0.00004 0.00004 1.78128 A11 1.74448 0.00000 0.00000 -0.00016 -0.00016 1.74433 A12 2.09694 0.00000 0.00000 -0.00007 -0.00007 2.09686 A13 2.10683 0.00000 0.00000 -0.00001 -0.00001 2.10682 A14 2.06538 0.00000 0.00000 0.00007 0.00007 2.06546 A15 2.10667 0.00001 0.00000 0.00021 0.00021 2.10688 A16 2.09696 -0.00001 0.00000 -0.00014 -0.00014 2.09682 A17 2.06548 0.00000 0.00000 -0.00004 -0.00004 2.06544 A18 1.57162 0.00000 0.00000 0.00055 0.00055 1.57217 A19 1.56285 0.00001 0.00000 0.00068 0.00068 1.56353 A20 1.91776 0.00000 0.00000 0.00006 0.00006 1.91782 A21 2.04239 0.00000 0.00000 0.00080 0.00080 2.04319 A22 1.72129 0.00001 0.00000 -0.00061 -0.00061 1.72068 A23 1.99352 0.00000 0.00000 -0.00021 -0.00021 1.99331 A24 2.10595 -0.00001 0.00000 -0.00023 -0.00023 2.10572 A25 2.11036 0.00000 0.00000 -0.00008 -0.00008 2.11028 A26 1.91797 -0.00001 0.00000 0.00001 0.00001 1.91798 A27 1.56402 0.00001 0.00000 0.00034 0.00034 1.56436 A28 1.57262 0.00001 0.00000 -0.00079 -0.00079 1.57183 A29 1.72071 0.00000 0.00000 0.00085 0.00085 1.72157 A30 1.28262 0.00000 0.00000 -0.00032 -0.00032 1.28230 A31 2.04376 0.00000 0.00000 -0.00108 -0.00108 2.04268 A32 2.11005 0.00000 0.00000 0.00000 0.00000 2.11004 A33 2.10559 0.00000 0.00000 0.00012 0.00012 2.10571 A34 1.99324 0.00000 0.00000 0.00006 0.00006 1.99330 D1 -1.38421 -0.00002 0.00000 -0.00041 -0.00041 -1.38462 D2 2.14110 0.00000 0.00000 0.00084 0.00084 2.14194 D3 0.01134 0.00001 0.00000 0.00088 0.00088 0.01222 D4 2.97077 0.00002 0.00000 0.00079 0.00079 2.97156 D5 2.74054 0.00000 0.00000 -0.00045 -0.00045 2.74009 D6 -0.58321 0.00000 0.00000 -0.00054 -0.00054 -0.58375 D7 -1.91901 -0.00001 0.00000 0.00011 0.00011 -1.91890 D8 1.04042 0.00000 0.00000 0.00003 0.00003 1.04045 D9 -0.94294 0.00000 0.00000 -0.00160 -0.00160 -0.94454 D10 1.05058 0.00000 0.00000 -0.00181 -0.00181 1.04877 D11 -3.08726 0.00001 0.00000 -0.00160 -0.00160 -3.08885 D12 1.23617 0.00000 0.00000 -0.00155 -0.00155 1.23462 D13 -3.05349 0.00000 0.00000 -0.00176 -0.00176 -3.05525 D14 -0.90814 0.00001 0.00000 -0.00155 -0.00155 -0.90969 D15 2.15345 0.00001 0.00000 -0.00140 -0.00140 2.15205 D16 0.58464 -0.00001 0.00000 -0.00034 -0.00034 0.58430 D17 -2.73940 -0.00001 0.00000 -0.00018 -0.00018 -2.73957 D18 -2.97211 0.00000 0.00000 0.00030 0.00030 -2.97181 D19 -0.01296 0.00000 0.00000 0.00046 0.00046 -0.01250 D20 -1.04100 0.00000 0.00000 0.00022 0.00022 -1.04078 D21 1.91815 0.00001 0.00000 0.00037 0.00037 1.91852 D22 3.08880 -0.00001 0.00000 -0.00191 -0.00191 3.08689 D23 -1.04883 0.00000 0.00000 -0.00177 -0.00177 -1.05060 D24 0.94441 0.00000 0.00000 -0.00171 -0.00171 0.94270 D25 0.90964 0.00000 0.00000 -0.00181 -0.00181 0.90783 D26 3.05519 0.00000 0.00000 -0.00167 -0.00167 3.05353 D27 -1.23476 0.00000 0.00000 -0.00160 -0.00160 -1.23636 D28 -0.00062 0.00000 0.00000 0.00093 0.00093 0.00031 D29 -2.96299 0.00000 0.00000 0.00078 0.00078 -2.96221 D30 2.96204 0.00001 0.00000 0.00083 0.00083 2.96287 D31 -0.00033 0.00000 0.00000 0.00068 0.00068 0.00035 D32 -0.00085 0.00000 0.00000 0.00197 0.00197 0.00111 D33 -0.45759 0.00000 0.00000 0.00165 0.00165 -0.45594 D34 -1.78130 -0.00001 0.00000 0.00153 0.00153 -1.77977 D35 1.78826 0.00000 0.00000 0.00104 0.00104 1.78930 D36 0.45601 0.00000 0.00000 0.00172 0.00172 0.45774 D37 -0.00072 0.00000 0.00000 0.00141 0.00141 0.00069 D38 -1.32443 0.00000 0.00000 0.00128 0.00128 -1.32315 D39 2.24513 0.00000 0.00000 0.00079 0.00079 2.24592 D40 -1.78875 0.00000 0.00000 0.00135 0.00135 -1.78740 D41 -2.24548 0.00000 0.00000 0.00103 0.00103 -2.24445 D42 2.71399 0.00000 0.00000 0.00091 0.00091 2.71490 D43 0.00037 0.00000 0.00000 0.00041 0.00042 0.00078 D44 1.77813 0.00001 0.00000 0.00283 0.00283 1.78096 D45 1.32140 0.00002 0.00000 0.00251 0.00251 1.32391 D46 -0.00232 0.00001 0.00000 0.00239 0.00239 0.00007 D47 -2.71594 0.00002 0.00000 0.00190 0.00190 -2.71404 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003563 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-1.477896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447523 1.393394 -0.503125 2 1 0 0.377779 2.467545 -0.394199 3 1 0 0.126978 1.037741 -1.477371 4 6 0 0.328828 -1.424634 -0.507140 5 1 0 0.040249 -1.040858 -1.480733 6 1 0 0.169107 -2.489440 -0.401059 7 6 0 1.288808 0.651530 0.300354 8 1 0 1.887835 1.142999 1.066521 9 6 0 1.229307 -0.758302 0.298489 10 1 0 1.784446 -1.300486 1.063494 11 6 0 -1.425721 0.750774 0.239465 12 1 0 -1.248874 1.293986 1.159909 13 1 0 -1.920569 1.330084 -0.529907 14 6 0 -1.483954 -0.629767 0.236361 15 1 0 -2.025705 -1.161686 -0.535673 16 1 0 -1.354371 -1.190037 1.154473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085539 1.811216 0.000000 4 C 2.820530 3.894125 2.654314 0.000000 5 H 2.654652 3.688276 2.080410 1.085562 0.000000 6 H 3.894141 4.961380 3.687984 1.081931 1.811267 7 C 1.379747 2.147158 2.158545 2.425710 2.755966 8 H 2.144990 2.483625 3.095656 3.391114 3.830315 9 C 2.425606 3.407492 2.755826 1.379819 2.158547 10 H 3.390965 4.278041 3.830208 2.145023 3.095596 11 C 2.115052 2.569328 2.332542 2.892794 2.884111 12 H 2.377672 2.537418 2.985611 3.557961 3.753175 13 H 2.369090 2.568003 2.274995 3.556512 3.220287 14 C 2.893204 3.668379 2.883152 2.114423 2.332510 15 H 3.556171 4.355234 3.218434 2.369342 2.275061 16 H 3.559294 4.333202 3.752865 2.376794 2.985219 6 7 8 9 10 6 H 0.000000 7 C 3.407551 0.000000 8 H 4.278134 1.089672 0.000000 9 C 2.147145 1.411088 2.153712 0.000000 10 H 2.483514 2.153696 2.445673 1.089667 0.000000 11 C 3.667797 2.717025 3.437661 3.054499 3.897673 12 H 4.331467 2.755252 3.141729 3.330962 3.992694 13 H 4.355699 3.383766 4.133706 3.869020 4.815180 14 C 2.568521 3.055164 3.898824 2.717015 3.437506 15 H 2.568707 3.869456 4.816055 3.384324 4.134470 16 H 2.535570 3.332759 3.995334 2.755812 3.142076 11 12 13 14 15 11 C 0.000000 12 H 1.083315 0.000000 13 H 1.082778 1.818778 0.000000 14 C 1.381772 2.146865 2.149143 0.000000 15 H 2.149028 3.083632 2.493994 1.082806 0.000000 16 H 2.146877 2.486269 3.083623 1.083339 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383035 -1.409424 0.509846 2 1 0 0.271963 -2.480127 0.401280 3 1 0 0.065920 -1.039870 1.480034 4 6 0 0.376187 1.411098 0.509532 5 1 0 0.061686 1.040537 1.480211 6 1 0 0.260036 2.481239 0.400524 7 6 0 1.262065 -0.702717 -0.284869 8 1 0 1.849698 -1.218709 -1.043702 9 6 0 1.258522 0.708367 -0.285171 10 1 0 1.843296 1.226955 -1.044434 11 6 0 -1.454776 -0.694144 -0.254528 12 1 0 -1.289283 -1.245329 -1.172339 13 1 0 -1.980833 -1.252215 0.509822 14 6 0 -1.458229 0.687623 -0.253547 15 1 0 -1.987095 1.241771 0.511757 16 1 0 -1.296210 1.240929 -1.170731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992307 3.8660709 2.4555680 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 144.0468386143 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000074 0.000007 0.001367 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860229201 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000003753 -0.000005577 0.000004255 2 1 0.000000474 -0.000000656 0.000005972 3 1 0.000017990 0.000002496 -0.000016637 4 6 0.000044492 0.000016170 0.000014619 5 1 0.000006661 -0.000000665 -0.000003191 6 1 -0.000001598 0.000003420 -0.000000392 7 6 -0.000019292 0.000024445 -0.000001161 8 1 0.000002324 0.000001321 -0.000002082 9 6 -0.000034322 -0.000049347 -0.000022419 10 1 0.000005358 -0.000002627 -0.000004986 11 6 0.000001862 -0.000026795 0.000001174 12 1 -0.000003702 0.000005346 0.000001772 13 1 -0.000012259 -0.000004147 0.000001302 14 6 -0.000005999 0.000037906 0.000017045 15 1 0.000001264 -0.000002601 0.000003760 16 1 -0.000007006 0.000001311 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049347 RMS 0.000015251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048742 RMS 0.000007068 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08819 0.00170 0.00808 0.00904 0.00965 Eigenvalues --- 0.01321 0.01414 0.01565 0.01716 0.01897 Eigenvalues --- 0.02115 0.02418 0.02634 0.02872 0.03291 Eigenvalues --- 0.03457 0.04129 0.04264 0.04559 0.05444 Eigenvalues --- 0.05842 0.06104 0.06557 0.08032 0.09023 Eigenvalues --- 0.10750 0.10970 0.12127 0.21767 0.22645 Eigenvalues --- 0.25020 0.26082 0.26434 0.27077 0.27240 Eigenvalues --- 0.27321 0.27683 0.27914 0.39616 0.60550 Eigenvalues --- 0.61952 0.67968 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D6 1 -0.56059 -0.50562 0.21846 0.20353 -0.18542 A6 D5 R13 D47 D42 1 -0.17776 -0.17225 -0.14692 0.14422 -0.14111 RFO step: Lambda0=3.287082322D-09 Lambda=-5.68072722D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028293 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 R2 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R3 2.60734 -0.00001 0.00000 0.00003 0.00003 2.60737 R4 3.99687 0.00000 0.00000 -0.00038 -0.00038 3.99649 R5 4.40786 0.00001 0.00000 0.00025 0.00025 4.40812 R6 4.29912 0.00001 0.00000 0.00029 0.00029 4.29940 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R9 2.60748 -0.00005 0.00000 -0.00005 -0.00005 2.60743 R10 3.99568 0.00002 0.00000 0.00030 0.00030 3.99598 R11 4.40781 0.00001 0.00000 0.00031 0.00031 4.40811 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.66657 0.00002 0.00000 0.00003 0.00003 2.66661 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.04717 0.00000 0.00000 0.00002 0.00002 2.04718 R16 2.04615 0.00000 0.00000 0.00002 0.00002 2.04617 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61117 R18 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 R19 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04721 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.11122 0.00000 0.00000 -0.00003 -0.00003 2.11119 A3 1.78156 0.00000 0.00000 -0.00020 -0.00020 1.78137 A4 2.12530 0.00000 0.00000 -0.00004 -0.00004 2.12527 A5 1.74387 0.00000 0.00000 0.00004 0.00004 1.74391 A6 1.42012 -0.00001 0.00000 -0.00011 -0.00011 1.42001 A7 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A8 2.12516 0.00000 0.00000 -0.00001 -0.00001 2.12515 A9 2.11106 0.00000 0.00000 0.00005 0.00005 2.11111 A10 1.78128 0.00000 0.00000 0.00007 0.00007 1.78135 A11 1.74433 0.00000 0.00000 -0.00018 -0.00018 1.74414 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A14 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A15 2.10688 0.00000 0.00000 -0.00005 -0.00005 2.10683 A16 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A17 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A18 1.57217 0.00000 0.00000 -0.00006 -0.00006 1.57211 A19 1.56353 0.00000 0.00000 0.00020 0.00020 1.56374 A20 1.91782 0.00000 0.00000 0.00001 0.00001 1.91783 A21 2.04319 0.00000 0.00000 -0.00013 -0.00013 2.04306 A22 1.72068 0.00000 0.00000 0.00019 0.00019 1.72087 A23 1.99331 0.00000 0.00000 0.00000 0.00000 1.99331 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10575 A25 2.11028 0.00000 0.00000 -0.00009 -0.00009 2.11019 A26 1.91798 0.00000 0.00000 -0.00002 -0.00002 1.91796 A27 1.56436 0.00000 0.00000 -0.00033 -0.00033 1.56403 A28 1.57183 0.00000 0.00000 0.00020 0.00020 1.57203 A29 1.72157 0.00000 0.00000 -0.00023 -0.00023 1.72134 A30 1.28230 0.00000 0.00000 -0.00011 -0.00010 1.28219 A31 2.04268 0.00000 0.00000 0.00022 0.00022 2.04290 A32 2.11004 0.00000 0.00000 0.00005 0.00005 2.11010 A33 2.10571 0.00000 0.00000 0.00001 0.00001 2.10572 A34 1.99330 0.00000 0.00000 -0.00001 -0.00001 1.99328 D1 -1.38462 0.00000 0.00000 -0.00007 -0.00007 -1.38469 D2 2.14194 0.00000 0.00000 0.00009 0.00009 2.14202 D3 0.01222 0.00000 0.00000 -0.00006 -0.00006 0.01216 D4 2.97156 0.00000 0.00000 -0.00001 -0.00001 2.97155 D5 2.74009 0.00000 0.00000 -0.00022 -0.00022 2.73987 D6 -0.58375 0.00000 0.00000 -0.00017 -0.00017 -0.58392 D7 -1.91890 0.00000 0.00000 0.00017 0.00017 -1.91873 D8 1.04045 0.00001 0.00000 0.00022 0.00022 1.04067 D9 -0.94454 0.00000 0.00000 0.00050 0.00050 -0.94404 D10 1.04877 0.00000 0.00000 0.00050 0.00050 1.04927 D11 -3.08885 0.00000 0.00000 0.00050 0.00050 -3.08835 D12 1.23462 0.00000 0.00000 0.00041 0.00041 1.23504 D13 -3.05525 0.00000 0.00000 0.00041 0.00041 -3.05484 D14 -0.90969 0.00000 0.00000 0.00041 0.00041 -0.90928 D15 2.15205 0.00000 0.00000 0.00050 0.00050 2.15255 D16 0.58430 0.00000 0.00000 -0.00001 -0.00001 0.58430 D17 -2.73957 0.00000 0.00000 0.00007 0.00007 -2.73950 D18 -2.97181 0.00000 0.00000 0.00010 0.00010 -2.97171 D19 -0.01250 0.00000 0.00000 0.00018 0.00018 -0.01232 D20 -1.04078 0.00000 0.00000 0.00009 0.00009 -1.04070 D21 1.91852 0.00000 0.00000 0.00016 0.00016 1.91869 D22 3.08689 0.00001 0.00000 0.00054 0.00054 3.08743 D23 -1.05060 0.00000 0.00000 0.00046 0.00046 -1.05014 D24 0.94270 0.00000 0.00000 0.00044 0.00044 0.94314 D25 0.90783 0.00001 0.00000 0.00053 0.00053 0.90836 D26 3.05353 0.00001 0.00000 0.00045 0.00045 3.05397 D27 -1.23636 0.00000 0.00000 0.00043 0.00043 -1.23593 D28 0.00031 0.00000 0.00000 -0.00023 -0.00023 0.00008 D29 -2.96221 0.00000 0.00000 -0.00031 -0.00031 -2.96252 D30 2.96287 0.00000 0.00000 -0.00018 -0.00018 2.96268 D31 0.00035 0.00000 0.00000 -0.00026 -0.00026 0.00009 D32 0.00111 0.00000 0.00000 -0.00057 -0.00057 0.00055 D33 -0.45594 0.00000 0.00000 -0.00042 -0.00041 -0.45635 D34 -1.77977 0.00000 0.00000 -0.00016 -0.00016 -1.77994 D35 1.78930 0.00000 0.00000 -0.00031 -0.00031 1.78899 D36 0.45774 0.00000 0.00000 -0.00049 -0.00049 0.45725 D37 0.00069 0.00000 0.00000 -0.00034 -0.00034 0.00035 D38 -1.32315 0.00000 0.00000 -0.00008 -0.00008 -1.32324 D39 2.24592 0.00000 0.00000 -0.00023 -0.00023 2.24569 D40 -1.78740 0.00000 0.00000 -0.00051 -0.00051 -1.78791 D41 -2.24445 0.00000 0.00000 -0.00036 -0.00036 -2.24481 D42 2.71490 0.00000 0.00000 -0.00010 -0.00010 2.71479 D43 0.00078 0.00000 0.00000 -0.00025 -0.00025 0.00053 D44 1.78096 0.00000 0.00000 -0.00034 -0.00034 1.78062 D45 1.32391 0.00000 0.00000 -0.00019 -0.00019 1.32372 D46 0.00007 0.00000 0.00000 0.00006 0.00006 0.00014 D47 -2.71404 0.00000 0.00000 -0.00009 -0.00009 -2.71413 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.676012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1151 -DE/DX = 0.0 ! ! R5 R(3,11) 2.3325 -DE/DX = 0.0 ! ! R6 R(3,13) 2.275 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3798 -DE/DX = 0.0 ! ! R10 R(4,14) 2.1144 -DE/DX = 0.0 ! ! R11 R(5,14) 2.3325 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3658 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0761 -DE/DX = 0.0 ! ! A4 A(3,1,7) 121.7708 -DE/DX = 0.0 ! ! A5 A(7,1,11) 99.9161 -DE/DX = 0.0 ! ! A6 A(1,3,13) 81.3668 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.3672 -DE/DX = 0.0 ! ! A8 A(5,4,9) 121.7629 -DE/DX = 0.0 ! ! A9 A(6,4,9) 120.9549 -DE/DX = 0.0 ! ! A10 A(6,4,14) 102.0599 -DE/DX = 0.0 ! ! A11 A(9,4,14) 99.9426 -DE/DX = 0.0 ! ! A12 A(1,7,8) 120.1415 -DE/DX = 0.0 ! ! A13 A(1,7,9) 120.7119 -DE/DX = 0.0 ! ! A14 A(8,7,9) 118.3419 -DE/DX = 0.0 ! ! A15 A(4,9,7) 120.7154 -DE/DX = 0.0 ! ! A16 A(4,9,10) 120.1389 -DE/DX = 0.0 ! ! A17 A(7,9,10) 118.3408 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0789 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5839 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8829 -DE/DX = 0.0 ! ! A21 A(3,11,12) 117.0662 -DE/DX = 0.0 ! ! A22 A(3,11,14) 98.5874 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2081 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.649 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9099 -DE/DX = 0.0 ! ! A26 A(4,14,11) 109.8921 -DE/DX = 0.0 ! ! A27 A(4,14,15) 89.6312 -DE/DX = 0.0 ! ! A28 A(4,14,16) 90.0593 -DE/DX = 0.0 ! ! A29 A(5,14,11) 98.6386 -DE/DX = 0.0 ! ! A30 A(5,14,15) 73.4702 -DE/DX = 0.0 ! ! A31 A(5,14,16) 117.0372 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8966 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6481 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2075 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) -79.3329 -DE/DX = 0.0 ! ! D2 D(7,1,3,13) 122.7239 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 0.7001 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) 170.258 -DE/DX = 0.0 ! ! D5 D(3,1,7,8) 156.9956 -DE/DX = 0.0 ! ! D6 D(3,1,7,9) -33.4466 -DE/DX = 0.0 ! ! D7 D(11,1,7,8) -109.9447 -DE/DX = 0.0 ! ! D8 D(11,1,7,9) 59.6132 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -54.118 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 60.0902 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) -176.9781 -DE/DX = 0.0 ! ! D12 D(7,1,11,12) 70.7387 -DE/DX = 0.0 ! ! D13 D(7,1,11,13) -175.0531 -DE/DX = 0.0 ! ! D14 D(7,1,11,14) -52.1214 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 123.3035 -DE/DX = 0.0 ! ! D16 D(5,4,9,7) 33.478 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -156.9661 -DE/DX = 0.0 ! ! D18 D(6,4,9,7) -170.2722 -DE/DX = 0.0 ! ! D19 D(6,4,9,10) -0.7162 -DE/DX = 0.0 ! ! D20 D(14,4,9,7) -59.6326 -DE/DX = 0.0 ! ! D21 D(14,4,9,10) 109.9233 -DE/DX = 0.0 ! ! D22 D(6,4,14,11) 176.8657 -DE/DX = 0.0 ! ! D23 D(6,4,14,15) -60.1948 -DE/DX = 0.0 ! ! D24 D(6,4,14,16) 54.0128 -DE/DX = 0.0 ! ! D25 D(9,4,14,11) 52.0148 -DE/DX = 0.0 ! ! D26 D(9,4,14,15) 174.9543 -DE/DX = 0.0 ! ! D27 D(9,4,14,16) -70.8381 -DE/DX = 0.0 ! ! D28 D(1,7,9,4) 0.0179 -DE/DX = 0.0 ! ! D29 D(1,7,9,10) -169.7219 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) 169.7598 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 0.02 -DE/DX = 0.0 ! ! D32 D(1,11,14,4) 0.0639 -DE/DX = 0.0 ! ! D33 D(1,11,14,5) -26.1232 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -101.9735 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 102.5193 -DE/DX = 0.0 ! ! D36 D(3,11,14,4) 26.2264 -DE/DX = 0.0 ! ! D37 D(3,11,14,5) 0.0393 -DE/DX = 0.0 ! ! D38 D(3,11,14,15) -75.811 -DE/DX = 0.0 ! ! D39 D(3,11,14,16) 128.6818 -DE/DX = 0.0 ! ! D40 D(12,11,14,4) -102.4105 -DE/DX = 0.0 ! ! D41 D(12,11,14,5) -128.5976 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5522 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0449 -DE/DX = 0.0 ! ! D44 D(13,11,14,4) 102.0415 -DE/DX = 0.0 ! ! D45 D(13,11,14,5) 75.8545 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0042 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447523 1.393394 -0.503125 2 1 0 0.377779 2.467545 -0.394199 3 1 0 0.126978 1.037741 -1.477371 4 6 0 0.328828 -1.424634 -0.507140 5 1 0 0.040249 -1.040858 -1.480733 6 1 0 0.169107 -2.489440 -0.401059 7 6 0 1.288808 0.651530 0.300354 8 1 0 1.887835 1.142999 1.066521 9 6 0 1.229307 -0.758302 0.298489 10 1 0 1.784446 -1.300486 1.063494 11 6 0 -1.425721 0.750774 0.239465 12 1 0 -1.248874 1.293986 1.159909 13 1 0 -1.920569 1.330084 -0.529907 14 6 0 -1.483954 -0.629767 0.236361 15 1 0 -2.025705 -1.161686 -0.535673 16 1 0 -1.354371 -1.190037 1.154473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085539 1.811216 0.000000 4 C 2.820530 3.894125 2.654314 0.000000 5 H 2.654652 3.688276 2.080410 1.085562 0.000000 6 H 3.894141 4.961380 3.687984 1.081931 1.811267 7 C 1.379747 2.147158 2.158545 2.425710 2.755966 8 H 2.144990 2.483625 3.095656 3.391114 3.830315 9 C 2.425606 3.407492 2.755826 1.379819 2.158547 10 H 3.390965 4.278041 3.830208 2.145023 3.095596 11 C 2.115052 2.569328 2.332542 2.892794 2.884111 12 H 2.377672 2.537418 2.985611 3.557961 3.753175 13 H 2.369090 2.568003 2.274995 3.556512 3.220287 14 C 2.893204 3.668379 2.883152 2.114423 2.332510 15 H 3.556171 4.355234 3.218434 2.369342 2.275061 16 H 3.559294 4.333202 3.752865 2.376794 2.985219 6 7 8 9 10 6 H 0.000000 7 C 3.407551 0.000000 8 H 4.278134 1.089672 0.000000 9 C 2.147145 1.411088 2.153712 0.000000 10 H 2.483514 2.153696 2.445673 1.089667 0.000000 11 C 3.667797 2.717025 3.437661 3.054499 3.897673 12 H 4.331467 2.755252 3.141729 3.330962 3.992694 13 H 4.355699 3.383766 4.133706 3.869020 4.815180 14 C 2.568521 3.055164 3.898824 2.717015 3.437506 15 H 2.568707 3.869456 4.816055 3.384324 4.134470 16 H 2.535570 3.332759 3.995334 2.755812 3.142076 11 12 13 14 15 11 C 0.000000 12 H 1.083315 0.000000 13 H 1.082778 1.818778 0.000000 14 C 1.381772 2.146865 2.149143 0.000000 15 H 2.149028 3.083632 2.493994 1.082806 0.000000 16 H 2.146877 2.486269 3.083623 1.083339 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383035 -1.409424 0.509846 2 1 0 0.271963 -2.480127 0.401280 3 1 0 0.065920 -1.039870 1.480034 4 6 0 0.376187 1.411098 0.509532 5 1 0 0.061686 1.040537 1.480211 6 1 0 0.260036 2.481239 0.400524 7 6 0 1.262065 -0.702717 -0.284869 8 1 0 1.849698 -1.218709 -1.043702 9 6 0 1.258522 0.708367 -0.285171 10 1 0 1.843296 1.226955 -1.044434 11 6 0 -1.454776 -0.694144 -0.254528 12 1 0 -1.289283 -1.245329 -1.172339 13 1 0 -1.980833 -1.252215 0.509822 14 6 0 -1.458229 0.687623 -0.253547 15 1 0 -1.987095 1.241771 0.511757 16 1 0 -1.296210 1.240929 -1.170731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992307 3.8660709 2.4555680 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08966 -0.47049 0.36876 0.04120 2 1PX 0.04124 -0.11777 -0.05596 -0.05827 0.16475 3 1PY 0.09856 -0.04010 0.01101 -0.08506 0.02346 4 1PZ -0.05785 0.03554 0.05753 0.12101 -0.05073 5 2 H 1S 0.12144 -0.01646 -0.22677 0.21656 -0.00741 6 3 H 1S 0.16155 -0.00783 -0.17522 0.23631 -0.03411 7 4 C 1S 0.34936 -0.08893 0.47068 0.36861 -0.04148 8 1PX 0.04168 -0.11792 0.05608 -0.05870 -0.16486 9 1PY -0.09836 0.03955 0.01124 0.08481 0.02268 10 1PZ -0.05782 0.03542 -0.05757 0.12102 0.05067 11 5 H 1S 0.16154 -0.00760 0.17527 0.23627 0.03389 12 6 H 1S 0.12146 -0.01611 0.22684 0.21648 0.00728 13 7 C 1S 0.42077 -0.30427 -0.28762 -0.26952 0.18333 14 1PX -0.08937 -0.01560 0.08264 -0.14942 0.01643 15 1PY 0.06830 -0.06934 0.20488 -0.20433 -0.12105 16 1PZ 0.05896 -0.01164 -0.06470 0.17741 0.00864 17 8 H 1S 0.13872 -0.12374 -0.13510 -0.18300 0.11923 18 9 C 1S 0.42075 -0.30384 0.28803 -0.26967 -0.18311 19 1PX -0.08901 -0.01609 -0.08359 -0.15038 -0.01561 20 1PY -0.06873 0.06956 0.20442 0.20355 -0.12128 21 1PZ 0.05900 -0.01157 0.06467 0.17732 -0.00877 22 10 H 1S 0.13872 -0.12354 0.13527 -0.18309 -0.11902 23 11 C 1S 0.27703 0.50607 -0.11975 -0.12824 -0.40895 24 1PX 0.04577 -0.04521 -0.03295 0.05757 0.03617 25 1PY 0.06297 0.14396 0.08497 -0.08293 0.27854 26 1PZ 0.01262 -0.00500 -0.01091 0.06218 0.00335 27 12 H 1S 0.11893 0.19655 -0.08220 -0.05957 -0.27192 28 13 H 1S 0.11321 0.21061 -0.07954 -0.01915 -0.28971 29 14 C 1S 0.27706 0.50626 0.11898 -0.12787 0.40903 30 1PX 0.04609 -0.04446 0.03269 0.05721 -0.03769 31 1PY -0.06274 -0.14405 0.08537 0.08339 0.27830 32 1PZ 0.01251 -0.00519 0.01095 0.06224 -0.00302 33 15 H 1S 0.11322 0.21074 0.07914 -0.01896 0.28969 34 16 H 1S 0.11893 0.19670 0.08196 -0.05930 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06016 -0.00932 -0.00419 0.02868 2 1PX -0.14973 -0.01640 -0.08300 -0.24093 -0.00985 3 1PY -0.11946 0.34623 -0.09898 -0.04861 -0.04973 4 1PZ 0.25301 0.15524 0.15865 0.30675 0.14778 5 2 H 1S 0.18741 -0.26315 0.05775 0.03524 0.03439 6 3 H 1S 0.24393 0.14803 0.10450 0.23689 0.10506 7 4 C 1S -0.23984 -0.06006 -0.00914 -0.00428 0.02888 8 1PX 0.15010 -0.01468 -0.08328 -0.24107 -0.00976 9 1PY -0.11889 -0.34622 0.09854 0.04770 0.04836 10 1PZ -0.25298 0.15549 0.15894 0.30669 0.14803 11 5 H 1S -0.24391 0.14811 0.10474 0.23675 0.10557 12 6 H 1S -0.18744 -0.26311 0.05772 0.03528 0.03342 13 7 C 1S -0.28055 -0.00133 0.02507 -0.01989 -0.01982 14 1PX -0.07088 -0.13098 0.20761 0.18572 0.14071 15 1PY 0.16655 0.29694 0.03846 0.28655 -0.05492 16 1PZ 0.11732 0.23152 -0.13242 -0.16014 -0.07115 17 8 H 1S -0.25959 -0.24387 0.13840 0.04719 0.10248 18 9 C 1S 0.28063 -0.00140 0.02503 -0.01991 -0.01973 19 1PX 0.07004 -0.12948 0.20773 0.18717 0.13989 20 1PY 0.16670 -0.29753 -0.03751 -0.28569 0.05553 21 1PZ -0.11748 0.23172 -0.13226 -0.16012 -0.07054 22 10 H 1S 0.25962 -0.24394 0.13826 0.04722 0.10196 23 11 C 1S -0.14383 -0.01038 -0.00302 -0.02076 0.02206 24 1PX 0.03150 0.00536 -0.20013 0.11042 0.11428 25 1PY 0.09383 0.09562 -0.04551 -0.19045 0.56167 26 1PZ 0.04990 0.13632 0.42609 -0.22211 -0.02963 27 12 H 1S -0.12487 -0.11911 -0.24206 0.19876 -0.16995 28 13 H 1S -0.07763 0.02112 0.28216 -0.07451 -0.25529 29 14 C 1S 0.14382 -0.01033 -0.00308 -0.02078 0.02207 30 1PX -0.03217 0.00582 -0.20026 0.10942 0.11715 31 1PY 0.09353 -0.09575 0.04386 0.19132 -0.56106 32 1PZ -0.04954 0.13633 0.42623 -0.22186 -0.03020 33 15 H 1S 0.07771 0.02128 0.28215 -0.07457 -0.25514 34 16 H 1S 0.12465 -0.11920 -0.24209 0.19873 -0.17015 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05078 -0.00696 0.05269 0.00579 0.01050 2 1PX 0.08614 0.31262 0.11410 0.07510 0.10610 3 1PY 0.48487 0.04719 -0.01103 -0.32979 -0.05627 4 1PZ 0.11768 0.22656 -0.29444 -0.03780 -0.23670 5 2 H 1S -0.34729 -0.08494 0.05362 0.26980 0.06221 6 3 H 1S 0.18682 0.09133 -0.20027 -0.15889 -0.18431 7 4 C 1S -0.05070 -0.00705 -0.05268 0.00570 -0.01052 8 1PX -0.08871 0.31310 -0.11363 0.07316 -0.10609 9 1PY 0.48453 -0.04530 -0.01175 0.33006 -0.05762 10 1PZ -0.11754 0.22619 0.29482 -0.03697 0.23686 11 5 H 1S -0.18656 0.09114 0.20057 -0.15814 0.18479 12 6 H 1S 0.34741 -0.08474 -0.05394 0.26964 -0.06297 13 7 C 1S 0.06363 0.02313 -0.06561 0.04689 -0.02036 14 1PX -0.14270 0.28518 -0.25116 0.04090 -0.14733 15 1PY 0.00366 -0.18386 0.02449 0.38731 -0.00614 16 1PZ 0.20112 0.27631 0.20658 0.19852 0.13726 17 8 H 1S -0.12679 0.05446 -0.27243 -0.22286 -0.16169 18 9 C 1S -0.06371 0.02308 0.06554 0.04701 0.02024 19 1PX 0.14291 0.28421 0.25115 0.04357 0.14709 20 1PY 0.00444 0.18541 0.02632 -0.38701 -0.00462 21 1PZ -0.20151 0.27623 -0.20674 0.19813 -0.13795 22 10 H 1S 0.12709 0.05433 0.27276 -0.22215 0.16223 23 11 C 1S 0.02235 0.01008 0.00112 0.00362 0.00035 24 1PX -0.00008 -0.30315 0.11921 -0.16868 -0.15842 25 1PY -0.00270 -0.03480 -0.00141 0.10822 -0.00165 26 1PZ 0.04564 -0.18944 -0.26998 -0.04882 0.37571 27 12 H 1S -0.02486 0.09152 0.19995 -0.03159 -0.27939 28 13 H 1S 0.03465 0.02510 -0.20549 -0.00859 0.28231 29 14 C 1S -0.02233 0.01002 -0.00109 0.00355 -0.00035 30 1PX 0.00045 -0.30336 -0.11913 -0.16793 0.15867 31 1PY -0.00433 0.03353 -0.00228 -0.10903 -0.00030 32 1PZ -0.04535 -0.18972 0.26984 -0.04960 -0.37569 33 15 H 1S -0.03529 0.02487 0.20548 -0.00908 -0.28242 34 16 H 1S 0.02414 0.09187 -0.19977 -0.03108 0.27936 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03066 0.09826 1 1 C 1S -0.05832 -0.04334 -0.08128 0.01802 0.04915 2 1PX 0.46894 0.02651 0.48005 0.03152 -0.34799 3 1PY -0.15954 -0.03518 -0.14346 0.00614 0.09722 4 1PZ 0.26390 -0.04754 0.28392 0.02232 -0.18002 5 2 H 1S 0.04147 0.00798 0.00708 0.00183 0.02127 6 3 H 1S -0.00848 -0.09691 0.01179 0.07275 -0.01729 7 4 C 1S 0.05669 -0.04560 -0.08127 -0.01842 -0.04933 8 1PX -0.46679 0.04396 0.47948 -0.02894 0.34789 9 1PY -0.16040 0.04137 0.14583 0.00673 0.09912 10 1PZ -0.26510 -0.03750 0.28357 -0.02078 0.17996 11 5 H 1S 0.00472 -0.09718 0.01221 -0.07274 0.01731 12 6 H 1S -0.04112 0.00947 0.00712 -0.00187 -0.02127 13 7 C 1S -0.00033 0.00637 -0.00423 -0.01678 0.05368 14 1PX 0.21315 0.33767 -0.22818 -0.34415 0.30361 15 1PY -0.03507 -0.02024 0.04670 0.00849 -0.00208 16 1PZ 0.25979 0.29180 -0.20844 -0.29311 0.29859 17 8 H 1S -0.05382 -0.00569 -0.03353 0.01086 -0.00102 18 9 C 1S 0.00060 0.00639 -0.00429 0.01678 -0.05367 19 1PX -0.19997 0.34566 -0.22963 0.34300 -0.30377 20 1PY -0.03544 0.02345 -0.04799 0.01010 -0.00374 21 1PZ -0.24839 0.30136 -0.20969 0.29191 -0.29855 22 10 H 1S 0.05358 -0.00763 -0.03353 -0.01111 0.00103 23 11 C 1S 0.02700 0.07457 0.04551 -0.06992 -0.05840 24 1PX -0.20881 0.48163 0.21557 -0.48682 -0.34844 25 1PY -0.02510 -0.09843 -0.04183 0.06904 0.05547 26 1PZ -0.10543 0.18793 0.09147 -0.19685 -0.14649 27 12 H 1S 0.07604 0.02202 0.04259 0.03132 0.00193 28 13 H 1S 0.05239 0.00917 0.04846 0.04317 -0.00076 29 14 C 1S -0.02414 0.07562 0.04518 0.07026 0.05852 30 1PX 0.22694 0.47288 0.21260 0.48755 0.34847 31 1PY -0.02028 0.10147 0.04244 0.07150 0.05711 32 1PZ 0.11247 0.18364 0.09021 0.19721 0.14645 33 15 H 1S -0.05191 0.01101 0.04862 -0.04291 0.00085 34 16 H 1S -0.07530 0.02497 0.04290 -0.03121 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03956 -0.14400 -0.02895 -0.01910 0.14513 2 1PX 0.12939 -0.22009 -0.00094 -0.00915 0.10799 3 1PY 0.22619 -0.08977 0.00229 -0.03995 0.40414 4 1PZ -0.02695 0.31173 -0.00539 -0.01824 0.08019 5 2 H 1S 0.24689 0.04547 0.02676 -0.02785 0.29831 6 3 H 1S -0.07528 -0.20578 0.01919 0.03878 -0.28626 7 4 C 1S -0.03959 -0.14407 0.02946 -0.01825 0.14570 8 1PX -0.13063 -0.22047 0.00117 -0.00922 0.11061 9 1PY 0.22568 0.08878 0.00157 0.04002 -0.40381 10 1PZ 0.02709 0.31197 0.00571 -0.01837 0.07965 11 5 H 1S 0.07514 -0.20592 -0.01997 0.03848 -0.28594 12 6 H 1S -0.24693 0.04566 -0.02638 -0.02862 0.29804 13 7 C 1S 0.14342 0.07197 -0.00646 0.02410 -0.24151 14 1PX 0.05566 -0.29657 0.00679 -0.00115 0.07161 15 1PY 0.56933 -0.06313 -0.03683 -0.01773 0.15091 16 1PZ -0.04739 0.29511 0.00623 0.00469 -0.06946 17 8 H 1S 0.11086 0.31077 -0.01441 -0.02096 0.16608 18 9 C 1S -0.14335 0.07234 0.00602 0.02410 -0.24248 19 1PX -0.05868 -0.29684 -0.00648 -0.00120 0.07298 20 1PY 0.56912 0.06143 -0.03719 0.01674 -0.15051 21 1PZ 0.04730 0.29525 -0.00643 0.00446 -0.06990 22 10 H 1S -0.11072 0.31071 0.01462 -0.02060 0.16618 23 11 C 1S 0.01090 0.00312 0.20555 -0.02258 0.01627 24 1PX 0.00016 0.01145 0.06446 0.17301 0.00060 25 1PY 0.02358 -0.00171 0.62729 0.02943 -0.01602 26 1PZ 0.00049 -0.00454 0.03119 -0.39880 -0.04772 27 12 H 1S 0.00325 -0.00745 0.17088 -0.36362 -0.06333 28 13 H 1S 0.00906 0.00543 0.16048 0.41431 0.02802 29 14 C 1S -0.01086 0.00309 -0.20479 -0.02730 0.01620 30 1PX -0.00029 0.01139 -0.07177 0.17130 0.00039 31 1PY 0.02360 0.00202 0.62760 -0.01321 0.01643 32 1PZ -0.00048 -0.00452 -0.02087 -0.39974 -0.04770 33 15 H 1S -0.00908 0.00529 -0.17038 0.41048 0.02789 34 16 H 1S -0.00331 -0.00751 -0.16240 -0.36776 -0.06343 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21360 0.16662 0.39959 -0.00851 -0.18674 2 1PX -0.23222 -0.01969 -0.04565 -0.01078 0.05007 3 1PY -0.03973 0.11590 -0.14256 0.01542 0.36998 4 1PZ 0.34126 0.15095 0.14484 -0.01121 0.00757 5 2 H 1S 0.14818 0.00163 -0.38426 0.00034 0.43443 6 3 H 1S -0.20109 -0.31389 -0.32125 -0.00294 0.02485 7 4 C 1S 0.21322 -0.16701 0.39968 0.00807 0.18645 8 1PX 0.23188 0.01920 -0.04617 0.01075 -0.05164 9 1PY -0.03774 0.11571 0.14288 0.01529 0.36955 10 1PZ -0.34139 -0.15147 0.14474 0.01112 -0.00800 11 5 H 1S 0.20163 0.31442 -0.32107 0.00324 -0.02448 12 6 H 1S -0.14892 -0.00121 -0.38467 0.00012 -0.43406 13 7 C 1S 0.35257 -0.34036 -0.00660 -0.07373 -0.15157 14 1PX -0.24876 -0.13157 0.05813 -0.04260 0.07933 15 1PY -0.03192 -0.05553 0.03310 0.00460 -0.28420 16 1PZ 0.17407 0.15576 -0.08033 0.07041 -0.10149 17 8 H 1S -0.04834 0.39996 -0.05146 0.11422 -0.11007 18 9 C 1S -0.35202 0.34005 -0.00589 0.07388 0.15127 19 1PX 0.24853 0.13175 0.05844 0.04257 -0.07795 20 1PY -0.03041 -0.05514 -0.03322 0.00493 -0.28474 21 1PZ -0.17373 -0.15562 -0.08066 -0.07044 0.10176 22 10 H 1S 0.04821 -0.39957 -0.05209 -0.11442 0.11045 23 11 C 1S -0.00716 0.08903 0.09902 -0.47070 -0.02686 24 1PX 0.01916 -0.03856 -0.02230 0.13196 -0.00488 25 1PY -0.00755 0.02372 -0.06813 -0.03067 -0.04028 26 1PZ 0.00294 0.01457 -0.01948 -0.06233 0.02912 27 12 H 1S 0.00461 -0.03595 -0.10337 0.25299 0.01893 28 13 H 1S 0.00298 -0.07170 -0.07826 0.40765 -0.02320 29 14 C 1S 0.00708 -0.08910 0.09946 0.47080 0.02680 30 1PX -0.01923 0.03847 -0.02268 -0.13194 0.00504 31 1PY -0.00771 0.02389 0.06774 -0.03138 -0.04025 32 1PZ -0.00257 -0.01449 -0.01967 0.06235 -0.02909 33 15 H 1S -0.00325 0.07174 -0.07823 -0.40782 0.02317 34 16 H 1S -0.00418 0.03606 -0.10374 -0.25304 -0.01878 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09244 0.00285 0.10153 -0.31183 2 1PX 0.12708 0.00391 -0.04633 0.02388 3 1PY -0.14315 0.02446 0.01088 -0.08965 4 1PZ -0.22872 0.01122 0.05673 -0.17365 5 2 H 1S -0.19936 0.02325 -0.06186 0.10428 6 3 H 1S 0.17213 -0.01792 -0.12804 0.38459 7 4 C 1S 0.09239 0.00044 0.10189 0.31150 8 1PX 0.12624 -0.00537 -0.04618 -0.02321 9 1PY 0.14333 0.02425 -0.01178 -0.08961 10 1PZ -0.22864 -0.00963 0.05729 0.17358 11 5 H 1S 0.17184 0.01406 -0.12887 -0.38422 12 6 H 1S -0.19903 -0.02542 -0.06133 -0.10411 13 7 C 1S -0.29805 -0.01244 0.01773 -0.06274 14 1PX -0.06868 0.01096 0.03833 -0.19818 15 1PY 0.24344 -0.02382 -0.01458 0.05162 16 1PZ 0.12811 -0.01443 -0.02832 0.26124 17 8 H 1S 0.39629 -0.01164 -0.05107 0.28374 18 9 C 1S -0.29832 0.01282 0.01760 0.06279 19 1PX -0.06747 -0.00969 0.03877 0.19777 20 1PY -0.24344 -0.02356 0.01549 0.05252 21 1PZ 0.12831 0.01359 -0.02906 -0.26125 22 10 H 1S 0.39646 0.01027 -0.05182 -0.28372 23 11 C 1S -0.04536 0.10233 -0.36076 0.06495 24 1PX 0.00370 0.16485 0.04909 0.01040 25 1PY 0.03335 0.01004 0.27301 -0.01631 26 1PZ 0.00757 -0.45047 0.05429 0.00104 27 12 H 1S 0.04594 -0.42088 0.38050 -0.05692 28 13 H 1S 0.04104 0.27597 0.32747 -0.05609 29 14 C 1S -0.04504 -0.11284 -0.35753 -0.06463 30 1PX 0.00388 -0.16313 0.05536 -0.01036 31 1PY -0.03326 0.00056 -0.27275 -0.01610 32 1PZ 0.00738 0.45175 0.04070 -0.00112 33 15 H 1S 0.04086 -0.26611 0.33523 0.05578 34 16 H 1S 0.04556 0.43167 0.36787 0.05657 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03111 0.98527 3 1PY -0.03056 -0.00320 1.08814 4 1PZ 0.03544 -0.02450 0.04787 1.07115 5 2 H 1S 0.55288 -0.07081 -0.80692 -0.10543 0.86533 6 3 H 1S 0.55216 -0.24794 0.30614 0.70747 -0.00634 7 4 C 1S -0.03375 0.04146 -0.02935 0.01853 0.01342 8 1PX 0.04129 -0.22927 0.07158 -0.12799 -0.01319 9 1PY 0.02955 -0.07286 0.02695 -0.04495 -0.00999 10 1PZ 0.01848 -0.12797 0.04422 -0.11514 -0.00218 11 5 H 1S 0.00452 -0.00090 0.01640 0.00241 0.00059 12 6 H 1S 0.01343 -0.01325 0.00993 -0.00218 0.00219 13 7 C 1S 0.29855 0.33345 0.25687 -0.27031 -0.01343 14 1PX -0.36351 0.19777 -0.34336 0.51636 0.01602 15 1PY -0.23971 -0.30586 -0.06806 0.18199 0.00256 16 1PZ 0.25178 0.62746 0.12924 0.07720 -0.00267 17 8 H 1S -0.01270 -0.01420 -0.00705 0.02010 -0.01991 18 9 C 1S -0.00277 -0.00237 -0.01312 -0.00890 0.04892 19 1PX -0.00711 0.00219 -0.01881 -0.01476 0.00326 20 1PY 0.00746 0.02561 0.01554 -0.00073 -0.06704 21 1PZ -0.01580 -0.02081 -0.00120 -0.01490 0.00974 22 10 H 1S 0.03982 0.05907 0.02681 -0.01998 -0.01274 23 11 C 1S 0.01368 -0.10896 0.04792 -0.06670 -0.00498 24 1PX 0.13446 -0.40014 0.14803 -0.22226 -0.00257 25 1PY -0.01909 0.08484 -0.01676 0.04943 -0.00106 26 1PZ 0.04801 -0.17395 0.05756 -0.09441 -0.00027 27 12 H 1S 0.00667 -0.01387 0.00268 -0.01077 0.00618 28 13 H 1S -0.00043 -0.02493 0.00033 -0.01256 0.00682 29 14 C 1S -0.00428 -0.00868 -0.00410 -0.01257 0.00903 30 1PX -0.03244 0.00876 -0.00741 -0.01813 -0.00537 31 1PY -0.00099 -0.02249 0.01009 -0.01460 -0.01367 32 1PZ -0.01399 0.00308 -0.00283 -0.00977 -0.00214 33 15 H 1S 0.00895 -0.03438 0.01407 -0.02079 -0.00197 34 16 H 1S 0.00883 -0.03349 0.01335 -0.01846 -0.00233 6 7 8 9 10 6 3 H 1S 0.85078 7 4 C 1S 0.00453 1.12398 8 1PX -0.00081 -0.03125 0.98510 9 1PY -0.01641 0.03042 0.00266 1.08811 10 1PZ 0.00244 0.03543 -0.02426 -0.04799 1.07118 11 5 H 1S 0.04884 0.55216 -0.24592 -0.30695 0.70782 12 6 H 1S 0.00060 0.55287 -0.07468 0.80654 -0.10575 13 7 C 1S 0.00167 -0.00276 -0.00245 0.01310 -0.00891 14 1PX 0.02990 -0.00707 0.00223 0.01871 -0.01478 15 1PY 0.00615 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-0.00275 -0.01084 11 12 13 14 15 11 5 H 1S 0.85080 12 6 H 1S -0.00635 0.86535 13 7 C 1S -0.01652 0.04892 1.10056 14 1PX -0.03877 0.00290 0.05286 1.00966 15 1PY -0.01718 0.06705 -0.02886 -0.02689 0.99295 16 1PZ -0.03440 0.00969 -0.03460 -0.00533 0.02304 17 8 H 1S 0.00759 -0.01274 0.56720 0.42659 -0.37912 18 9 C 1S 0.00167 -0.01343 0.28491 0.01537 0.48762 19 1PX 0.02995 0.01606 0.01780 0.36973 0.01618 20 1PY -0.00599 -0.00248 -0.48752 -0.01097 -0.64803 21 1PZ 0.00069 -0.00265 0.03099 0.24233 0.01734 22 10 H 1S 0.07757 -0.01991 -0.01954 -0.00762 -0.01996 23 11 C 1S -0.00851 0.00903 -0.00181 0.02101 -0.00423 24 1PX -0.05389 -0.00549 -0.00221 -0.00766 -0.00052 25 1PY 0.00722 0.01366 0.00067 -0.02389 0.00593 26 1PZ -0.01927 -0.00214 0.00572 0.00274 -0.00784 27 12 H 1S 0.00253 -0.00232 0.00072 0.02817 -0.00420 28 13 H 1S 0.00584 -0.00197 0.00800 0.03164 -0.00785 29 14 C 1S 0.00532 -0.00498 -0.00624 0.03933 -0.00569 30 1PX 0.02225 -0.00256 -0.01330 0.21602 -0.02260 31 1PY -0.00129 0.00106 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0.00803 0.03156 0.00804 34 16 H 1S -0.00103 0.00308 0.00072 0.02830 0.00438 21 22 23 24 25 21 1PZ 1.05074 22 10 H 1S -0.56424 0.86249 23 11 C 1S 0.02946 0.00346 1.11902 24 1PX 0.17266 0.00329 -0.01099 1.02281 25 1PY -0.02423 -0.00006 -0.05840 0.00967 1.02279 26 1PZ 0.06745 0.00161 -0.00613 -0.03907 0.00800 27 12 H 1S -0.00104 0.00308 0.55445 0.14561 -0.39566 28 13 H 1S -0.00717 0.00247 0.55476 -0.38282 -0.40003 29 14 C 1S 0.02368 0.00421 0.30557 0.07276 0.49447 30 1PX -0.01325 0.02531 0.07515 0.66170 -0.04861 31 1PY 0.02093 0.00148 -0.49418 0.05493 -0.64641 32 1PZ 0.00322 0.00860 0.02989 0.22474 -0.02011 33 15 H 1S 0.03351 0.00014 -0.00970 -0.01898 -0.01503 34 16 H 1S 0.02085 0.00669 -0.00745 -0.01684 -0.01206 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S -0.69535 0.85615 28 13 H 1S 0.59484 -0.01059 0.86254 29 14 C 1S 0.03066 -0.00744 -0.00972 1.11900 30 1PX 0.22475 -0.01683 -0.01904 -0.01126 1.02289 31 1PY 0.02006 0.01199 0.01499 0.05835 -0.00964 32 1PZ 0.19353 0.00268 -0.01894 -0.00602 -0.03895 33 15 H 1S -0.01898 0.07693 -0.02605 0.55472 -0.38480 34 16 H 1S 0.00261 -0.02616 0.07690 0.55445 0.14314 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00831 1.11574 33 15 H 1S 0.39718 0.59552 0.86256 34 16 H 1S 0.39736 -0.69487 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98527 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 3 H 1S 0.85078 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98510 9 1PY 0.00000 0.00000 0.00000 1.08811 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85080 12 6 H 1S 0.00000 0.86535 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00966 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99295 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05064 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00946 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99322 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.05074 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11570 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02272 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98527 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.86533 6 3 H 1S 0.85078 7 4 C 1S 1.12398 8 1PX 0.98510 9 1PY 1.08811 10 1PZ 1.07118 11 5 H 1S 0.85080 12 6 H 1S 0.86535 13 7 C 1S 1.10056 14 1PX 1.00966 15 1PY 0.99295 16 1PZ 1.05064 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00946 20 1PY 0.99322 21 1PZ 1.05074 22 10 H 1S 0.86249 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02279 26 1PZ 1.11570 27 12 H 1S 0.85615 28 13 H 1S 0.86254 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02272 32 1PZ 1.11574 33 15 H 1S 0.86256 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850780 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268375 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153806 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862502 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153990 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856145 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280355 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856130 Mulliken charges: 1 1 C -0.268537 2 H 0.134670 3 H 0.149220 4 C -0.268375 5 H 0.149200 6 H 0.134655 7 C -0.153806 8 H 0.137498 9 C -0.153990 10 H 0.137509 11 C -0.280316 12 H 0.143855 13 H 0.137458 14 C -0.280355 15 H 0.137445 16 H 0.143870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015352 4 C 0.015480 7 C -0.016307 9 C -0.016482 11 C 0.000997 14 C 0.000960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0010 Z= 0.1476 Tot= 0.5518 N-N= 1.440468386143D+02 E-N=-2.461435960746D+02 KE=-2.102705419657D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952670 -0.971432 3 O -0.926213 -0.941258 4 O -0.805967 -0.818326 5 O -0.751851 -0.777571 6 O -0.656491 -0.680200 7 O -0.619265 -0.613091 8 O -0.588266 -0.586495 9 O -0.530480 -0.499582 10 O -0.512343 -0.489804 11 O -0.501747 -0.505151 12 O -0.462273 -0.453805 13 O -0.461053 -0.480596 14 O -0.440235 -0.447721 15 O -0.429251 -0.457700 16 O -0.327550 -0.360856 17 O -0.325335 -0.354732 18 V 0.017316 -0.260070 19 V 0.030663 -0.254562 20 V 0.098258 -0.218325 21 V 0.184947 -0.168038 22 V 0.193653 -0.188131 23 V 0.209691 -0.151717 24 V 0.210098 -0.237049 25 V 0.216290 -0.211607 26 V 0.218224 -0.178900 27 V 0.224917 -0.243696 28 V 0.229011 -0.244548 29 V 0.234950 -0.245863 30 V 0.238251 -0.189011 31 V 0.239726 -0.207085 32 V 0.244454 -0.201750 33 V 0.244614 -0.228598 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705419657D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C6H10|AT3815|02-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.4475231294,1.393394292 3,-0.5031247129|H,0.3777793078,2.4675451581,-0.394199317|H,0.126977779 2,1.0377406065,-1.4773714333|C,0.3288276704,-1.4246341836,-0.507139980 6|H,0.040249064,-1.040858482,-1.4807328232|H,0.169107434,-2.4894400673 ,-0.4010586976|C,1.288807906,0.6515304873,0.3003544119|H,1.8878346238, 1.1429990639,1.0665211905|C,1.229307192,-0.7583016453,0.2984886883|H,1 .7844455182,-1.3004855521,1.0634935243|C,-1.4257207085,0.7507738843,0. 2394650066|H,-1.2488738101,1.2939862884,1.1599085327|H,-1.9205690707,1 .3300843352,-0.5299071013|C,-1.4839543486,-0.6297671081,0.236361327|H, -2.0257048425,-1.1616856538,-0.535672991|H,-1.3543708443,-1.1900374239 ,1.1544733757||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=4. 298e-009|RMSF=1.525e-005|Dipole=-0.2083501,0.0087411,-0.0604314|PG=C01 [X(C6H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) 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 Thu Nov 02 16:50:11 2017. 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4475231294,1.3933942923,-0.5031247129 H,0,0.3777793078,2.4675451581,-0.394199317 H,0,0.1269777792,1.0377406065,-1.4773714333 C,0,0.3288276704,-1.4246341836,-0.5071399806 H,0,0.040249064,-1.040858482,-1.4807328232 H,0,0.169107434,-2.4894400673,-0.4010586976 C,0,1.288807906,0.6515304873,0.3003544119 H,0,1.8878346238,1.1429990639,1.0665211905 C,0,1.229307192,-0.7583016453,0.2984886883 H,0,1.7844455182,-1.3004855521,1.0634935243 C,0,-1.4257207085,0.7507738843,0.2394650066 H,0,-1.2488738101,1.2939862884,1.1599085327 H,0,-1.9205690707,1.3300843352,-0.5299071013 C,0,-1.4839543486,-0.6297671081,0.236361327 H,0,-2.0257048425,-1.1616856538,-0.535672991 H,0,-1.3543708443,-1.1900374239,1.1544733757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.3325 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.275 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.1144 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.3325 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3658 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9642 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0761 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 121.7708 calculate D2E/DX2 analytically ! ! A5 A(7,1,11) 99.9161 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 81.3668 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.3672 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 121.7629 calculate D2E/DX2 analytically ! ! A9 A(6,4,9) 120.9549 calculate D2E/DX2 analytically ! ! A10 A(6,4,14) 102.0599 calculate D2E/DX2 analytically ! ! A11 A(9,4,14) 99.9426 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 120.1415 calculate D2E/DX2 analytically ! ! A13 A(1,7,9) 120.7119 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 118.3419 calculate D2E/DX2 analytically ! ! A15 A(4,9,7) 120.7154 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 120.1389 calculate D2E/DX2 analytically ! ! A17 A(7,9,10) 118.3408 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 90.0789 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.5839 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8829 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 117.0662 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 98.5874 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2081 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.649 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9099 calculate D2E/DX2 analytically ! ! A26 A(4,14,11) 109.8921 calculate D2E/DX2 analytically ! ! A27 A(4,14,15) 89.6312 calculate D2E/DX2 analytically ! ! A28 A(4,14,16) 90.0593 calculate D2E/DX2 analytically ! ! A29 A(5,14,11) 98.6386 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 73.4702 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 117.0372 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8966 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6481 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2075 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -79.3329 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,13) 122.7239 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,8) 0.7001 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,9) 170.258 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) 156.9956 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,9) -33.4466 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,8) -109.9447 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,9) 59.6132 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -54.118 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 60.0902 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -176.9781 calculate D2E/DX2 analytically ! ! D12 D(7,1,11,12) 70.7387 calculate D2E/DX2 analytically ! ! D13 D(7,1,11,13) -175.0531 calculate D2E/DX2 analytically ! ! D14 D(7,1,11,14) -52.1214 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 123.3035 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) 33.478 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -156.9661 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) -170.2722 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) -0.7162 calculate D2E/DX2 analytically ! ! D20 D(14,4,9,7) -59.6326 calculate D2E/DX2 analytically ! ! D21 D(14,4,9,10) 109.9233 calculate D2E/DX2 analytically ! ! D22 D(6,4,14,11) 176.8657 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,15) -60.1948 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,16) 54.0128 calculate D2E/DX2 analytically ! ! D25 D(9,4,14,11) 52.0148 calculate D2E/DX2 analytically ! ! D26 D(9,4,14,15) 174.9543 calculate D2E/DX2 analytically ! ! D27 D(9,4,14,16) -70.8381 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,4) 0.0179 calculate D2E/DX2 analytically ! ! D29 D(1,7,9,10) -169.7219 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) 169.7598 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 0.02 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,4) 0.0639 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,5) -26.1232 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -101.9735 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 102.5193 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,4) 26.2264 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,5) 0.0393 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) -75.811 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) 128.6818 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,4) -102.4105 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,5) -128.5976 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5522 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0449 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,4) 102.0415 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,5) 75.8545 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0042 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.503 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 0.447523 1.393394 -0.503125 2 1 0 0.377779 2.467545 -0.394199 3 1 0 0.126978 1.037741 -1.477371 4 6 0 0.328828 -1.424634 -0.507140 5 1 0 0.040249 -1.040858 -1.480733 6 1 0 0.169107 -2.489440 -0.401059 7 6 0 1.288808 0.651530 0.300354 8 1 0 1.887835 1.142999 1.066521 9 6 0 1.229307 -0.758302 0.298489 10 1 0 1.784446 -1.300486 1.063494 11 6 0 -1.425721 0.750774 0.239465 12 1 0 -1.248874 1.293986 1.159909 13 1 0 -1.920569 1.330084 -0.529907 14 6 0 -1.483954 -0.629767 0.236361 15 1 0 -2.025705 -1.161686 -0.535673 16 1 0 -1.354371 -1.190037 1.154473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085539 1.811216 0.000000 4 C 2.820530 3.894125 2.654314 0.000000 5 H 2.654652 3.688276 2.080410 1.085562 0.000000 6 H 3.894141 4.961380 3.687984 1.081931 1.811267 7 C 1.379747 2.147158 2.158545 2.425710 2.755966 8 H 2.144990 2.483625 3.095656 3.391114 3.830315 9 C 2.425606 3.407492 2.755826 1.379819 2.158547 10 H 3.390965 4.278041 3.830208 2.145023 3.095596 11 C 2.115052 2.569328 2.332542 2.892794 2.884111 12 H 2.377672 2.537418 2.985611 3.557961 3.753175 13 H 2.369090 2.568003 2.274995 3.556512 3.220287 14 C 2.893204 3.668379 2.883152 2.114423 2.332510 15 H 3.556171 4.355234 3.218434 2.369342 2.275061 16 H 3.559294 4.333202 3.752865 2.376794 2.985219 6 7 8 9 10 6 H 0.000000 7 C 3.407551 0.000000 8 H 4.278134 1.089672 0.000000 9 C 2.147145 1.411088 2.153712 0.000000 10 H 2.483514 2.153696 2.445673 1.089667 0.000000 11 C 3.667797 2.717025 3.437661 3.054499 3.897673 12 H 4.331467 2.755252 3.141729 3.330962 3.992694 13 H 4.355699 3.383766 4.133706 3.869020 4.815180 14 C 2.568521 3.055164 3.898824 2.717015 3.437506 15 H 2.568707 3.869456 4.816055 3.384324 4.134470 16 H 2.535570 3.332759 3.995334 2.755812 3.142076 11 12 13 14 15 11 C 0.000000 12 H 1.083315 0.000000 13 H 1.082778 1.818778 0.000000 14 C 1.381772 2.146865 2.149143 0.000000 15 H 2.149028 3.083632 2.493994 1.082806 0.000000 16 H 2.146877 2.486269 3.083623 1.083339 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383035 -1.409424 0.509846 2 1 0 0.271963 -2.480127 0.401280 3 1 0 0.065920 -1.039870 1.480034 4 6 0 0.376187 1.411098 0.509532 5 1 0 0.061686 1.040537 1.480211 6 1 0 0.260036 2.481239 0.400524 7 6 0 1.262065 -0.702717 -0.284869 8 1 0 1.849698 -1.218709 -1.043702 9 6 0 1.258522 0.708367 -0.285171 10 1 0 1.843296 1.226955 -1.044434 11 6 0 -1.454776 -0.694144 -0.254528 12 1 0 -1.289283 -1.245329 -1.172339 13 1 0 -1.980833 -1.252215 0.509822 14 6 0 -1.458229 0.687623 -0.253547 15 1 0 -1.987095 1.241771 0.511757 16 1 0 -1.296210 1.240929 -1.170731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992307 3.8660709 2.4555680 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.723830829570 -2.663424429946 0.963469860473 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 H2 Shell 2 S 6 bf 5 - 5 0.513935157598 -4.686760272255 0.758309089610 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 H3 Shell 3 S 6 bf 6 - 6 0.124571372335 -1.965068615986 2.796858568221 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 C4 Shell 4 SP 6 bf 7 - 10 0.710890361883 2.666588992303 0.962875439986 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.116569838867 1.966329084946 2.797192928381 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 0.491396865379 4.688862355183 0.756881289965 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 2.384957519912 -1.327943398851 -0.538324781873 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 H8 Shell 8 S 6 bf 17 - 17 3.495421754933 -2.303026074667 -1.972310496024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.378262761501 1.338618751703 -0.538895050109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.483324473149 2.318609726338 -1.973693681909 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 -2.749129053630 -1.311742233445 -0.480988454485 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 -2.436392705076 -2.353331602457 -2.215400486729 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 H13 Shell 13 S 6 bf 28 - 28 -3.743232118591 -2.366342538997 0.963423417950 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 C14 Shell 14 SP 6 bf 29 - 32 -2.755653556493 1.299419861839 -0.479133722203 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 H15 Shell 15 S 6 bf 33 - 33 -3.755065720426 2.346606210015 0.967080329058 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 -2.449482094621 2.345016466259 -2.212360709257 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 144.0468386143 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815optPM6TSex1MO.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=895192. 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) = 0.112860229201 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-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=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.65D-07 Max=2.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.45D-08 Max=6.57D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08966 -0.47049 0.36876 0.04120 2 1PX 0.04124 -0.11777 -0.05596 -0.05827 0.16475 3 1PY 0.09856 -0.04010 0.01101 -0.08506 0.02346 4 1PZ -0.05785 0.03554 0.05753 0.12101 -0.05073 5 2 H 1S 0.12144 -0.01646 -0.22677 0.21656 -0.00741 6 3 H 1S 0.16155 -0.00783 -0.17522 0.23631 -0.03411 7 4 C 1S 0.34936 -0.08893 0.47068 0.36861 -0.04148 8 1PX 0.04168 -0.11792 0.05608 -0.05870 -0.16486 9 1PY -0.09836 0.03955 0.01124 0.08481 0.02268 10 1PZ -0.05782 0.03542 -0.05757 0.12102 0.05067 11 5 H 1S 0.16154 -0.00760 0.17527 0.23627 0.03389 12 6 H 1S 0.12146 -0.01611 0.22684 0.21648 0.00728 13 7 C 1S 0.42077 -0.30427 -0.28762 -0.26952 0.18333 14 1PX -0.08937 -0.01560 0.08264 -0.14942 0.01643 15 1PY 0.06830 -0.06934 0.20488 -0.20433 -0.12105 16 1PZ 0.05896 -0.01164 -0.06470 0.17741 0.00864 17 8 H 1S 0.13872 -0.12374 -0.13510 -0.18300 0.11923 18 9 C 1S 0.42075 -0.30384 0.28803 -0.26967 -0.18311 19 1PX -0.08901 -0.01609 -0.08359 -0.15038 -0.01561 20 1PY -0.06873 0.06956 0.20442 0.20355 -0.12128 21 1PZ 0.05900 -0.01157 0.06467 0.17732 -0.00877 22 10 H 1S 0.13872 -0.12354 0.13527 -0.18309 -0.11902 23 11 C 1S 0.27703 0.50607 -0.11975 -0.12824 -0.40895 24 1PX 0.04577 -0.04521 -0.03295 0.05757 0.03617 25 1PY 0.06297 0.14396 0.08497 -0.08293 0.27854 26 1PZ 0.01262 -0.00500 -0.01091 0.06218 0.00335 27 12 H 1S 0.11893 0.19655 -0.08220 -0.05957 -0.27192 28 13 H 1S 0.11321 0.21061 -0.07954 -0.01915 -0.28971 29 14 C 1S 0.27706 0.50626 0.11898 -0.12787 0.40903 30 1PX 0.04609 -0.04446 0.03269 0.05721 -0.03769 31 1PY -0.06274 -0.14405 0.08537 0.08339 0.27830 32 1PZ 0.01251 -0.00519 0.01095 0.06224 -0.00302 33 15 H 1S 0.11322 0.21074 0.07914 -0.01896 0.28969 34 16 H 1S 0.11893 0.19670 0.08196 -0.05930 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06016 -0.00932 -0.00419 0.02868 2 1PX -0.14973 -0.01640 -0.08300 -0.24093 -0.00985 3 1PY -0.11946 0.34623 -0.09898 -0.04861 -0.04973 4 1PZ 0.25301 0.15524 0.15865 0.30675 0.14778 5 2 H 1S 0.18741 -0.26315 0.05775 0.03524 0.03439 6 3 H 1S 0.24393 0.14803 0.10450 0.23689 0.10506 7 4 C 1S -0.23984 -0.06006 -0.00914 -0.00428 0.02888 8 1PX 0.15010 -0.01468 -0.08328 -0.24107 -0.00976 9 1PY -0.11889 -0.34622 0.09854 0.04770 0.04836 10 1PZ -0.25298 0.15549 0.15894 0.30669 0.14803 11 5 H 1S -0.24391 0.14811 0.10474 0.23675 0.10557 12 6 H 1S -0.18744 -0.26311 0.05772 0.03528 0.03342 13 7 C 1S -0.28055 -0.00133 0.02507 -0.01989 -0.01982 14 1PX -0.07088 -0.13098 0.20761 0.18572 0.14071 15 1PY 0.16655 0.29694 0.03846 0.28655 -0.05492 16 1PZ 0.11732 0.23152 -0.13242 -0.16014 -0.07115 17 8 H 1S -0.25959 -0.24387 0.13840 0.04719 0.10248 18 9 C 1S 0.28063 -0.00140 0.02503 -0.01991 -0.01973 19 1PX 0.07004 -0.12948 0.20773 0.18717 0.13989 20 1PY 0.16670 -0.29753 -0.03751 -0.28569 0.05553 21 1PZ -0.11748 0.23172 -0.13226 -0.16012 -0.07054 22 10 H 1S 0.25962 -0.24394 0.13826 0.04722 0.10196 23 11 C 1S -0.14383 -0.01038 -0.00302 -0.02076 0.02206 24 1PX 0.03150 0.00536 -0.20013 0.11042 0.11428 25 1PY 0.09383 0.09562 -0.04551 -0.19045 0.56167 26 1PZ 0.04990 0.13632 0.42609 -0.22211 -0.02963 27 12 H 1S -0.12487 -0.11911 -0.24206 0.19876 -0.16995 28 13 H 1S -0.07763 0.02112 0.28216 -0.07451 -0.25529 29 14 C 1S 0.14382 -0.01033 -0.00308 -0.02078 0.02207 30 1PX -0.03217 0.00582 -0.20026 0.10942 0.11715 31 1PY 0.09353 -0.09575 0.04386 0.19132 -0.56106 32 1PZ -0.04954 0.13633 0.42623 -0.22186 -0.03020 33 15 H 1S 0.07771 0.02128 0.28215 -0.07457 -0.25514 34 16 H 1S 0.12465 -0.11920 -0.24209 0.19873 -0.17015 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05078 -0.00696 0.05269 0.00579 0.01050 2 1PX 0.08614 0.31262 0.11410 0.07510 0.10610 3 1PY 0.48487 0.04719 -0.01103 -0.32979 -0.05627 4 1PZ 0.11768 0.22656 -0.29444 -0.03780 -0.23670 5 2 H 1S -0.34729 -0.08494 0.05362 0.26980 0.06221 6 3 H 1S 0.18682 0.09133 -0.20027 -0.15889 -0.18431 7 4 C 1S -0.05070 -0.00705 -0.05268 0.00570 -0.01052 8 1PX -0.08871 0.31310 -0.11363 0.07316 -0.10609 9 1PY 0.48453 -0.04530 -0.01175 0.33006 -0.05762 10 1PZ -0.11754 0.22619 0.29482 -0.03697 0.23686 11 5 H 1S -0.18656 0.09114 0.20057 -0.15814 0.18479 12 6 H 1S 0.34741 -0.08474 -0.05394 0.26964 -0.06297 13 7 C 1S 0.06363 0.02313 -0.06561 0.04689 -0.02036 14 1PX -0.14270 0.28518 -0.25116 0.04090 -0.14733 15 1PY 0.00366 -0.18386 0.02449 0.38731 -0.00614 16 1PZ 0.20112 0.27631 0.20658 0.19852 0.13726 17 8 H 1S -0.12679 0.05446 -0.27243 -0.22286 -0.16169 18 9 C 1S -0.06371 0.02308 0.06554 0.04701 0.02024 19 1PX 0.14291 0.28421 0.25115 0.04357 0.14709 20 1PY 0.00444 0.18541 0.02632 -0.38701 -0.00462 21 1PZ -0.20151 0.27623 -0.20674 0.19813 -0.13795 22 10 H 1S 0.12709 0.05433 0.27276 -0.22215 0.16223 23 11 C 1S 0.02235 0.01008 0.00112 0.00362 0.00035 24 1PX -0.00008 -0.30315 0.11921 -0.16868 -0.15842 25 1PY -0.00270 -0.03480 -0.00141 0.10822 -0.00165 26 1PZ 0.04564 -0.18944 -0.26998 -0.04882 0.37571 27 12 H 1S -0.02486 0.09152 0.19995 -0.03159 -0.27939 28 13 H 1S 0.03465 0.02510 -0.20549 -0.00859 0.28231 29 14 C 1S -0.02233 0.01002 -0.00109 0.00355 -0.00035 30 1PX 0.00045 -0.30336 -0.11913 -0.16793 0.15867 31 1PY -0.00433 0.03353 -0.00228 -0.10903 -0.00030 32 1PZ -0.04535 -0.18972 0.26984 -0.04960 -0.37569 33 15 H 1S -0.03529 0.02487 0.20548 -0.00908 -0.28242 34 16 H 1S 0.02414 0.09187 -0.19977 -0.03108 0.27936 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03066 0.09826 1 1 C 1S -0.05832 -0.04334 -0.08128 0.01802 0.04915 2 1PX 0.46894 0.02651 0.48005 0.03152 -0.34799 3 1PY -0.15954 -0.03518 -0.14346 0.00614 0.09722 4 1PZ 0.26390 -0.04754 0.28392 0.02232 -0.18002 5 2 H 1S 0.04147 0.00798 0.00708 0.00183 0.02127 6 3 H 1S -0.00848 -0.09691 0.01179 0.07275 -0.01729 7 4 C 1S 0.05669 -0.04560 -0.08127 -0.01842 -0.04933 8 1PX -0.46679 0.04396 0.47948 -0.02894 0.34789 9 1PY -0.16040 0.04137 0.14583 0.00673 0.09912 10 1PZ -0.26510 -0.03750 0.28357 -0.02078 0.17996 11 5 H 1S 0.00472 -0.09718 0.01221 -0.07274 0.01731 12 6 H 1S -0.04112 0.00947 0.00712 -0.00187 -0.02127 13 7 C 1S -0.00033 0.00637 -0.00423 -0.01678 0.05368 14 1PX 0.21315 0.33767 -0.22818 -0.34415 0.30361 15 1PY -0.03507 -0.02024 0.04670 0.00849 -0.00208 16 1PZ 0.25979 0.29180 -0.20844 -0.29311 0.29859 17 8 H 1S -0.05382 -0.00569 -0.03353 0.01086 -0.00102 18 9 C 1S 0.00060 0.00639 -0.00429 0.01678 -0.05367 19 1PX -0.19997 0.34566 -0.22963 0.34300 -0.30377 20 1PY -0.03544 0.02345 -0.04799 0.01010 -0.00374 21 1PZ -0.24839 0.30136 -0.20969 0.29191 -0.29855 22 10 H 1S 0.05358 -0.00763 -0.03353 -0.01111 0.00103 23 11 C 1S 0.02700 0.07457 0.04551 -0.06992 -0.05840 24 1PX -0.20881 0.48163 0.21557 -0.48682 -0.34844 25 1PY -0.02510 -0.09843 -0.04183 0.06904 0.05547 26 1PZ -0.10543 0.18793 0.09147 -0.19685 -0.14649 27 12 H 1S 0.07604 0.02202 0.04259 0.03132 0.00193 28 13 H 1S 0.05239 0.00917 0.04846 0.04317 -0.00076 29 14 C 1S -0.02414 0.07562 0.04518 0.07026 0.05852 30 1PX 0.22694 0.47288 0.21260 0.48755 0.34847 31 1PY -0.02028 0.10147 0.04244 0.07150 0.05711 32 1PZ 0.11247 0.18364 0.09021 0.19721 0.14645 33 15 H 1S -0.05191 0.01101 0.04862 -0.04291 0.00085 34 16 H 1S -0.07530 0.02497 0.04290 -0.03121 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03956 -0.14400 -0.02895 -0.01910 0.14513 2 1PX 0.12939 -0.22009 -0.00094 -0.00915 0.10799 3 1PY 0.22619 -0.08977 0.00229 -0.03995 0.40414 4 1PZ -0.02695 0.31173 -0.00539 -0.01824 0.08019 5 2 H 1S 0.24689 0.04547 0.02676 -0.02785 0.29831 6 3 H 1S -0.07528 -0.20578 0.01919 0.03878 -0.28626 7 4 C 1S -0.03959 -0.14407 0.02946 -0.01825 0.14570 8 1PX -0.13063 -0.22047 0.00117 -0.00922 0.11061 9 1PY 0.22568 0.08878 0.00157 0.04002 -0.40381 10 1PZ 0.02709 0.31197 0.00571 -0.01837 0.07965 11 5 H 1S 0.07514 -0.20592 -0.01997 0.03848 -0.28594 12 6 H 1S -0.24693 0.04566 -0.02638 -0.02862 0.29804 13 7 C 1S 0.14342 0.07197 -0.00646 0.02410 -0.24151 14 1PX 0.05566 -0.29657 0.00679 -0.00115 0.07161 15 1PY 0.56933 -0.06313 -0.03683 -0.01773 0.15091 16 1PZ -0.04739 0.29511 0.00623 0.00469 -0.06946 17 8 H 1S 0.11086 0.31077 -0.01441 -0.02096 0.16608 18 9 C 1S -0.14335 0.07234 0.00602 0.02410 -0.24248 19 1PX -0.05868 -0.29684 -0.00648 -0.00120 0.07298 20 1PY 0.56912 0.06143 -0.03719 0.01674 -0.15051 21 1PZ 0.04730 0.29525 -0.00643 0.00446 -0.06990 22 10 H 1S -0.11072 0.31071 0.01462 -0.02060 0.16618 23 11 C 1S 0.01090 0.00312 0.20555 -0.02258 0.01627 24 1PX 0.00016 0.01145 0.06446 0.17301 0.00060 25 1PY 0.02358 -0.00171 0.62729 0.02943 -0.01602 26 1PZ 0.00049 -0.00454 0.03119 -0.39880 -0.04772 27 12 H 1S 0.00325 -0.00745 0.17088 -0.36362 -0.06333 28 13 H 1S 0.00906 0.00543 0.16048 0.41431 0.02802 29 14 C 1S -0.01086 0.00309 -0.20479 -0.02730 0.01620 30 1PX -0.00029 0.01139 -0.07177 0.17130 0.00039 31 1PY 0.02360 0.00202 0.62760 -0.01321 0.01643 32 1PZ -0.00048 -0.00452 -0.02087 -0.39974 -0.04770 33 15 H 1S -0.00908 0.00529 -0.17038 0.41048 0.02789 34 16 H 1S -0.00331 -0.00751 -0.16240 -0.36776 -0.06343 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21360 0.16662 0.39959 -0.00851 -0.18674 2 1PX -0.23222 -0.01969 -0.04565 -0.01078 0.05007 3 1PY -0.03973 0.11590 -0.14256 0.01542 0.36998 4 1PZ 0.34126 0.15095 0.14484 -0.01121 0.00757 5 2 H 1S 0.14818 0.00163 -0.38426 0.00034 0.43443 6 3 H 1S -0.20109 -0.31389 -0.32125 -0.00294 0.02485 7 4 C 1S 0.21322 -0.16701 0.39968 0.00807 0.18645 8 1PX 0.23188 0.01920 -0.04617 0.01075 -0.05164 9 1PY -0.03774 0.11571 0.14288 0.01529 0.36955 10 1PZ -0.34139 -0.15147 0.14474 0.01112 -0.00800 11 5 H 1S 0.20163 0.31442 -0.32107 0.00324 -0.02448 12 6 H 1S -0.14892 -0.00121 -0.38467 0.00012 -0.43406 13 7 C 1S 0.35257 -0.34036 -0.00660 -0.07373 -0.15157 14 1PX -0.24876 -0.13157 0.05813 -0.04260 0.07933 15 1PY -0.03192 -0.05553 0.03310 0.00460 -0.28420 16 1PZ 0.17407 0.15576 -0.08033 0.07041 -0.10149 17 8 H 1S -0.04834 0.39996 -0.05146 0.11422 -0.11007 18 9 C 1S -0.35202 0.34005 -0.00589 0.07388 0.15128 19 1PX 0.24853 0.13175 0.05844 0.04257 -0.07795 20 1PY -0.03041 -0.05514 -0.03322 0.00493 -0.28474 21 1PZ -0.17373 -0.15562 -0.08066 -0.07044 0.10176 22 10 H 1S 0.04821 -0.39957 -0.05209 -0.11442 0.11045 23 11 C 1S -0.00716 0.08903 0.09902 -0.47070 -0.02686 24 1PX 0.01916 -0.03856 -0.02230 0.13196 -0.00488 25 1PY -0.00755 0.02372 -0.06813 -0.03067 -0.04028 26 1PZ 0.00294 0.01457 -0.01948 -0.06233 0.02912 27 12 H 1S 0.00461 -0.03595 -0.10337 0.25299 0.01893 28 13 H 1S 0.00298 -0.07170 -0.07826 0.40765 -0.02320 29 14 C 1S 0.00708 -0.08910 0.09946 0.47080 0.02680 30 1PX -0.01923 0.03847 -0.02268 -0.13194 0.00504 31 1PY -0.00771 0.02389 0.06774 -0.03138 -0.04025 32 1PZ -0.00257 -0.01449 -0.01967 0.06235 -0.02909 33 15 H 1S -0.00325 0.07174 -0.07823 -0.40782 0.02317 34 16 H 1S -0.00418 0.03606 -0.10374 -0.25304 -0.01878 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09244 0.00285 0.10153 -0.31183 2 1PX 0.12708 0.00391 -0.04633 0.02388 3 1PY -0.14315 0.02446 0.01088 -0.08965 4 1PZ -0.22872 0.01122 0.05673 -0.17365 5 2 H 1S -0.19936 0.02325 -0.06186 0.10428 6 3 H 1S 0.17213 -0.01792 -0.12804 0.38459 7 4 C 1S 0.09239 0.00044 0.10189 0.31150 8 1PX 0.12624 -0.00537 -0.04618 -0.02321 9 1PY 0.14333 0.02425 -0.01178 -0.08961 10 1PZ -0.22864 -0.00963 0.05729 0.17358 11 5 H 1S 0.17184 0.01406 -0.12887 -0.38422 12 6 H 1S -0.19903 -0.02542 -0.06133 -0.10411 13 7 C 1S -0.29805 -0.01244 0.01773 -0.06274 14 1PX -0.06868 0.01096 0.03833 -0.19818 15 1PY 0.24344 -0.02382 -0.01458 0.05162 16 1PZ 0.12811 -0.01443 -0.02832 0.26124 17 8 H 1S 0.39629 -0.01164 -0.05107 0.28374 18 9 C 1S -0.29832 0.01282 0.01760 0.06279 19 1PX -0.06747 -0.00969 0.03877 0.19777 20 1PY -0.24344 -0.02356 0.01549 0.05252 21 1PZ 0.12831 0.01359 -0.02906 -0.26125 22 10 H 1S 0.39646 0.01027 -0.05182 -0.28372 23 11 C 1S -0.04536 0.10233 -0.36076 0.06495 24 1PX 0.00370 0.16485 0.04909 0.01040 25 1PY 0.03335 0.01004 0.27301 -0.01631 26 1PZ 0.00757 -0.45047 0.05429 0.00104 27 12 H 1S 0.04594 -0.42088 0.38050 -0.05692 28 13 H 1S 0.04104 0.27597 0.32747 -0.05609 29 14 C 1S -0.04504 -0.11285 -0.35753 -0.06463 30 1PX 0.00388 -0.16313 0.05536 -0.01036 31 1PY -0.03326 0.00055 -0.27275 -0.01610 32 1PZ 0.00738 0.45175 0.04069 -0.00112 33 15 H 1S 0.04086 -0.26611 0.33523 0.05578 34 16 H 1S 0.04556 0.43167 0.36786 0.05657 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03111 0.98527 3 1PY -0.03056 -0.00320 1.08814 4 1PZ 0.03544 -0.02450 0.04787 1.07115 5 2 H 1S 0.55288 -0.07081 -0.80692 -0.10543 0.86533 6 3 H 1S 0.55216 -0.24794 0.30614 0.70747 -0.00634 7 4 C 1S -0.03375 0.04146 -0.02935 0.01853 0.01342 8 1PX 0.04129 -0.22927 0.07158 -0.12799 -0.01319 9 1PY 0.02955 -0.07286 0.02695 -0.04495 -0.00999 10 1PZ 0.01848 -0.12797 0.04422 -0.11514 -0.00218 11 5 H 1S 0.00452 -0.00090 0.01640 0.00241 0.00059 12 6 H 1S 0.01343 -0.01325 0.00993 -0.00218 0.00219 13 7 C 1S 0.29855 0.33345 0.25687 -0.27031 -0.01343 14 1PX -0.36351 0.19777 -0.34336 0.51636 0.01602 15 1PY -0.23971 -0.30586 -0.06806 0.18199 0.00256 16 1PZ 0.25178 0.62746 0.12924 0.07720 -0.00267 17 8 H 1S -0.01270 -0.01420 -0.00705 0.02010 -0.01991 18 9 C 1S -0.00277 -0.00237 -0.01312 -0.00890 0.04892 19 1PX -0.00711 0.00219 -0.01881 -0.01476 0.00326 20 1PY 0.00746 0.02561 0.01554 -0.00073 -0.06704 21 1PZ -0.01580 -0.02081 -0.00120 -0.01490 0.00974 22 10 H 1S 0.03982 0.05907 0.02681 -0.01998 -0.01274 23 11 C 1S 0.01368 -0.10896 0.04792 -0.06670 -0.00498 24 1PX 0.13446 -0.40014 0.14803 -0.22226 -0.00257 25 1PY -0.01909 0.08484 -0.01676 0.04943 -0.00106 26 1PZ 0.04801 -0.17395 0.05756 -0.09441 -0.00027 27 12 H 1S 0.00667 -0.01387 0.00268 -0.01077 0.00618 28 13 H 1S -0.00043 -0.02493 0.00033 -0.01256 0.00682 29 14 C 1S -0.00428 -0.00868 -0.00410 -0.01257 0.00903 30 1PX -0.03244 0.00876 -0.00741 -0.01813 -0.00537 31 1PY -0.00099 -0.02249 0.01009 -0.01460 -0.01367 32 1PZ -0.01399 0.00308 -0.00283 -0.00977 -0.00214 33 15 H 1S 0.00895 -0.03438 0.01407 -0.02079 -0.00197 34 16 H 1S 0.00883 -0.03349 0.01335 -0.01846 -0.00233 6 7 8 9 10 6 3 H 1S 0.85078 7 4 C 1S 0.00453 1.12398 8 1PX -0.00081 -0.03125 0.98510 9 1PY -0.01641 0.03042 0.00266 1.08811 10 1PZ 0.00244 0.03543 -0.02426 -0.04799 1.07118 11 5 H 1S 0.04884 0.55216 -0.24592 -0.30695 0.70782 12 6 H 1S 0.00060 0.55287 -0.07468 0.80654 -0.10575 13 7 C 1S 0.00167 -0.00276 -0.00245 0.01310 -0.00891 14 1PX 0.02990 -0.00707 0.00223 0.01871 -0.01478 15 1PY 0.00615 -0.00750 -0.02569 0.01551 0.00065 16 1PZ 0.00067 -0.01581 -0.02076 0.00108 -0.01487 17 8 H 1S 0.07759 0.03982 0.05915 -0.02655 -0.02003 18 9 C 1S -0.01653 0.29851 0.33463 -0.25535 -0.27031 19 1PX -0.03885 -0.36471 0.19485 0.34487 0.51697 20 1PY 0.01698 0.23797 0.30740 -0.06499 -0.17947 21 1PZ -0.03438 0.25168 0.62787 -0.12620 0.07683 22 10 H 1S 0.00759 -0.01270 -0.01421 0.00699 0.02011 23 11 C 1S 0.00532 -0.00427 -0.00869 0.00406 -0.01253 24 1PX 0.02228 -0.03247 0.00858 0.00736 -0.01824 25 1PY 0.00141 0.00085 0.02249 0.01025 0.01451 26 1PZ 0.01240 -0.01398 0.00300 0.00282 -0.00982 27 12 H 1S 0.00105 0.00880 -0.03331 -0.01347 -0.01838 28 13 H 1S 0.00611 0.00898 -0.03439 -0.01427 -0.02081 29 14 C 1S -0.00851 0.01375 -0.10896 -0.04855 -0.06671 30 1PX -0.05378 0.13455 -0.39931 -0.15003 -0.22178 31 1PY -0.00746 0.01975 -0.08670 -0.01788 -0.05040 32 1PZ -0.01921 0.04804 -0.17360 -0.05834 -0.09417 33 15 H 1S 0.00586 -0.00045 -0.02486 -0.00045 -0.01251 34 16 H 1S 0.00253 0.00668 -0.01394 -0.00275 -0.01084 11 12 13 14 15 11 5 H 1S 0.85080 12 6 H 1S -0.00635 0.86535 13 7 C 1S -0.01652 0.04892 1.10056 14 1PX -0.03877 0.00290 0.05286 1.00966 15 1PY -0.01718 0.06705 -0.02886 -0.02689 0.99295 16 1PZ -0.03440 0.00969 -0.03460 -0.00533 0.02304 17 8 H 1S 0.00759 -0.01274 0.56720 0.42659 -0.37912 18 9 C 1S 0.00167 -0.01343 0.28491 0.01537 0.48762 19 1PX 0.02995 0.01606 0.01780 0.36973 0.01618 20 1PY -0.00599 -0.00248 -0.48752 -0.01097 -0.64803 21 1PZ 0.00069 -0.00265 0.03099 0.24233 0.01734 22 10 H 1S 0.07757 -0.01991 -0.01954 -0.00762 -0.01996 23 11 C 1S -0.00851 0.00903 -0.00181 0.02101 -0.00423 24 1PX -0.05389 -0.00549 -0.00221 -0.00766 -0.00052 25 1PY 0.00722 0.01366 0.00067 -0.02389 0.00593 26 1PZ -0.01927 -0.00214 0.00572 0.00274 -0.00784 27 12 H 1S 0.00253 -0.00232 0.00072 0.02817 -0.00420 28 13 H 1S 0.00584 -0.00197 0.00800 0.03164 -0.00785 29 14 C 1S 0.00532 -0.00498 -0.00624 0.03933 -0.00569 30 1PX 0.02225 -0.00256 -0.01330 0.21602 -0.02260 31 1PY -0.00129 0.00106 -0.00015 0.02980 -0.00574 32 1PZ 0.01236 -0.00023 -0.00548 0.08622 -0.01085 33 15 H 1S 0.00610 0.00680 0.00203 -0.00866 0.00209 34 16 H 1S 0.00103 0.00620 0.00161 -0.00246 -0.00099 16 17 18 19 20 16 1PZ 1.05064 17 8 H 1S -0.56395 0.86250 18 9 C 1S 0.03080 -0.01954 1.10057 19 1PX 0.24250 -0.00770 0.05271 1.00946 20 1PY -0.01570 0.01993 0.02912 0.02698 0.99322 21 1PZ 0.31149 -0.01000 -0.03461 -0.00515 -0.02303 22 10 H 1S -0.01002 -0.01510 0.56720 0.42451 0.38101 23 11 C 1S 0.02367 0.00420 -0.00625 0.03930 0.00589 24 1PX -0.01317 0.02528 -0.01328 0.21627 0.02381 25 1PY -0.02099 -0.00136 0.00009 -0.02881 -0.00581 26 1PZ 0.00325 0.00860 -0.00547 0.08632 0.01133 27 12 H 1S 0.02073 0.00670 0.00161 -0.00248 0.00098 28 13 H 1S 0.03354 0.00015 0.00204 -0.00863 -0.00214 29 14 C 1S 0.02949 0.00346 -0.00181 0.02103 0.00435 30 1PX 0.17244 0.00329 -0.00222 -0.00770 0.00045 31 1PY 0.02501 0.00007 -0.00069 0.02387 0.00605 32 1PZ 0.06737 0.00160 0.00571 0.00269 0.00784 33 15 H 1S -0.00719 0.00247 0.00803 0.03156 0.00804 34 16 H 1S -0.00103 0.00308 0.00072 0.02830 0.00438 21 22 23 24 25 21 1PZ 1.05074 22 10 H 1S -0.56424 0.86249 23 11 C 1S 0.02946 0.00346 1.11902 24 1PX 0.17266 0.00329 -0.01099 1.02281 25 1PY -0.02423 -0.00006 -0.05840 0.00967 1.02279 26 1PZ 0.06745 0.00161 -0.00613 -0.03907 0.00800 27 12 H 1S -0.00104 0.00308 0.55445 0.14561 -0.39566 28 13 H 1S -0.00717 0.00247 0.55476 -0.38282 -0.40003 29 14 C 1S 0.02368 0.00421 0.30557 0.07276 0.49447 30 1PX -0.01325 0.02531 0.07515 0.66170 -0.04861 31 1PY 0.02093 0.00148 -0.49418 0.05493 -0.64641 32 1PZ 0.00322 0.00860 0.02989 0.22474 -0.02011 33 15 H 1S 0.03351 0.00014 -0.00970 -0.01898 -0.01503 34 16 H 1S 0.02085 0.00669 -0.00745 -0.01684 -0.01206 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S -0.69535 0.85615 28 13 H 1S 0.59484 -0.01059 0.86254 29 14 C 1S 0.03066 -0.00744 -0.00972 1.11900 30 1PX 0.22475 -0.01683 -0.01904 -0.01126 1.02289 31 1PY 0.02006 0.01199 0.01499 0.05835 -0.00964 32 1PZ 0.19353 0.00268 -0.01894 -0.00602 -0.03895 33 15 H 1S -0.01898 0.07693 -0.02605 0.55472 -0.38480 34 16 H 1S 0.00261 -0.02616 0.07690 0.55445 0.14314 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00831 1.11574 33 15 H 1S 0.39718 0.59552 0.86256 34 16 H 1S 0.39736 -0.69487 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98527 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 3 H 1S 0.85078 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98510 9 1PY 0.00000 0.00000 0.00000 1.08811 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85080 12 6 H 1S 0.00000 0.86535 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00966 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99295 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05064 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00946 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99322 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.05074 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11570 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02272 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98527 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.86533 6 3 H 1S 0.85078 7 4 C 1S 1.12398 8 1PX 0.98510 9 1PY 1.08811 10 1PZ 1.07118 11 5 H 1S 0.85080 12 6 H 1S 0.86535 13 7 C 1S 1.10056 14 1PX 1.00966 15 1PY 0.99295 16 1PZ 1.05064 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00946 20 1PY 0.99322 21 1PZ 1.05074 22 10 H 1S 0.86249 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02279 26 1PZ 1.11570 27 12 H 1S 0.85615 28 13 H 1S 0.86254 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02272 32 1PZ 1.11574 33 15 H 1S 0.86256 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850780 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268375 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153806 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862502 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153990 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856145 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280355 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856130 Mulliken charges: 1 1 C -0.268537 2 H 0.134670 3 H 0.149220 4 C -0.268375 5 H 0.149200 6 H 0.134655 7 C -0.153806 8 H 0.137498 9 C -0.153990 10 H 0.137509 11 C -0.280316 12 H 0.143855 13 H 0.137458 14 C -0.280355 15 H 0.137445 16 H 0.143870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015352 4 C 0.015480 7 C -0.016307 9 C -0.016482 11 C 0.000997 14 C 0.000960 APT charges: 1 1 C -0.219964 2 H 0.154938 3 H 0.122240 4 C -0.219594 5 H 0.122216 6 H 0.154941 7 C -0.194107 8 H 0.154264 9 C -0.194606 10 H 0.154292 11 C -0.303671 12 H 0.135675 13 H 0.150715 14 C -0.303857 15 H 0.150694 16 H 0.135750 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057214 4 C 0.057564 7 C -0.039843 9 C -0.040314 11 C -0.017282 14 C -0.017414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0010 Z= 0.1476 Tot= 0.5518 N-N= 1.440468386143D+02 E-N=-2.461435960727D+02 KE=-2.102705419695D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952670 -0.971432 3 O -0.926213 -0.941258 4 O -0.805967 -0.818326 5 O -0.751851 -0.777571 6 O -0.656491 -0.680200 7 O -0.619265 -0.613091 8 O -0.588266 -0.586495 9 O -0.530480 -0.499582 10 O -0.512343 -0.489804 11 O -0.501747 -0.505151 12 O -0.462273 -0.453805 13 O -0.461053 -0.480596 14 O -0.440235 -0.447721 15 O -0.429251 -0.457700 16 O -0.327550 -0.360856 17 O -0.325335 -0.354732 18 V 0.017316 -0.260070 19 V 0.030663 -0.254562 20 V 0.098258 -0.218325 21 V 0.184947 -0.168038 22 V 0.193653 -0.188131 23 V 0.209691 -0.151717 24 V 0.210098 -0.237049 25 V 0.216290 -0.211607 26 V 0.218224 -0.178900 27 V 0.224917 -0.243696 28 V 0.229011 -0.244548 29 V 0.234950 -0.245863 30 V 0.238251 -0.189011 31 V 0.239726 -0.207085 32 V 0.244454 -0.201750 33 V 0.244614 -0.228598 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705419695D+01 Exact polarizability: 62.762 -0.014 67.157 -6.716 -0.019 33.556 Approx polarizability: 52.480 -0.019 60.151 -7.645 -0.018 24.969 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 --- -948.5948 -3.2986 -1.1847 -0.1324 -0.0058 2.3947 Low frequencies --- 4.9595 145.0864 200.5259 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5141392 4.9019269 3.6316679 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 -- -948.5948 145.0863 200.5259 Red. masses -- 6.8309 2.0456 4.7246 Frc consts -- 3.6215 0.0254 0.1119 IR Inten -- 15.7331 0.5781 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 2 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 5 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 6 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 7 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 8 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 9 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 10 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3341 355.0701 406.8805 Red. masses -- 2.6565 2.7484 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6349 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 4 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 5 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 6 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 7 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 8 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 9 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 10 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 13 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 16 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.5065 592.4194 661.9978 Red. masses -- 3.6313 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5597 3.2310 5.9896 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 4 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 5 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 6 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 7 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 8 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 9 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 10 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9526 796.7974 863.1576 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7842 0.0024 9.0551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 3 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 4 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 5 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 6 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 -0.01 7 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 8 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 9 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 10 1 0.28 0.03 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 11 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 13 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 14 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 16 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0094 924.2211 927.0470 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8731 26.7978 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 4 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 5 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 7 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 8 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 9 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 10 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6862 973.5453 1035.6110 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4538 2.0756 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 3 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 4 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 5 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 6 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 7 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 8 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 9 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 10 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8383 1092.2862 1092.6934 Red. masses -- 1.4826 1.2169 1.3272 Frc consts -- 0.9591 0.8554 0.9336 IR Inten -- 10.1517 107.8914 5.6161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 0.07 -0.02 0.05 0.05 -0.03 0.03 2 1 0.39 0.05 -0.28 -0.31 0.04 -0.16 -0.27 0.02 -0.06 3 1 -0.15 -0.31 0.10 -0.38 0.07 -0.14 -0.26 0.12 -0.13 4 6 -0.01 0.10 -0.04 0.05 0.01 0.04 -0.07 -0.04 -0.04 5 1 0.15 -0.31 -0.10 -0.27 -0.03 -0.08 0.38 0.14 0.17 6 1 -0.39 0.05 0.28 -0.19 -0.03 -0.13 0.36 0.04 0.12 7 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 8 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 9 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.01 0.01 10 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 0.07 0.04 11 6 0.03 0.00 0.01 0.06 -0.01 0.02 0.08 -0.01 0.02 12 1 -0.20 0.04 -0.05 -0.42 0.08 -0.12 -0.27 -0.01 -0.05 13 1 -0.13 0.01 -0.08 -0.35 0.09 -0.18 -0.20 0.07 -0.10 14 6 -0.03 0.00 -0.01 0.03 0.01 0.02 -0.09 -0.01 -0.02 15 1 0.13 0.02 0.08 -0.25 -0.06 -0.13 0.32 0.10 0.16 16 1 0.20 0.04 0.05 -0.30 -0.08 -0.09 0.41 0.03 0.09 22 23 24 A A A Frequencies -- 1132.4220 1176.4545 1247.8485 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3240 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 3 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 4 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 5 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 6 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 7 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 8 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 9 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 10 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0755 1306.1287 1324.1609 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1910 0.3230 23.8753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 3 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 4 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2301 1388.7037 1443.9666 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6784 15.5368 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 3 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 4 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 5 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 6 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 7 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.22 0.04 8 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 9 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 10 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 15 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8667 1609.6598 2704.6872 Red. masses -- 8.9509 7.0479 1.0872 Frc consts -- 13.6000 10.7591 4.6859 IR Inten -- 1.6014 0.1676 0.7445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 0.12 0.20 0.19 -0.20 0.00 -0.01 -0.01 2 1 -0.05 -0.09 0.05 -0.02 0.16 0.09 0.01 0.08 0.00 3 1 -0.11 0.13 0.01 0.09 -0.16 -0.09 -0.05 0.05 0.14 4 6 -0.12 0.15 0.13 -0.20 0.18 0.20 0.00 -0.01 0.01 5 1 -0.12 -0.14 0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 6 1 -0.05 0.10 0.04 0.02 0.16 -0.09 -0.01 0.09 0.00 7 6 0.14 0.34 -0.12 -0.25 -0.21 0.24 0.00 0.00 0.00 8 1 -0.01 0.03 -0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 9 6 0.15 -0.35 -0.13 0.25 -0.20 -0.23 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 11 6 -0.01 0.39 0.00 0.01 -0.02 0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 -0.06 0.03 -0.01 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 0.05 0.03 0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 0.02 0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7116 2711.7520 2735.8123 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4322 10.0252 86.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 4 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 5 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 6 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 7 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 9 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 16 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0795 2758.4341 2762.5927 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9096 90.7467 28.1701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 3 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 4 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 5 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 6 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 7 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 8 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 10 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 13 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7523 2771.6715 2774.1372 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0647 24.8053 140.9171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 0.01 0.11 0.02 0.06 0.51 0.05 -0.03 -0.26 -0.03 3 1 0.07 -0.07 -0.21 0.09 -0.12 -0.29 -0.06 0.07 0.19 4 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 5 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 6 1 0.01 -0.09 0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 7 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 9 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 11 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 -0.17 -0.04 0.11 0.19 0.07 -0.22 -0.37 13 1 -0.07 -0.08 0.11 0.12 0.12 -0.18 -0.21 -0.22 0.31 14 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 0.10 0.13 -0.13 -0.18 0.21 -0.22 -0.31 16 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.24018 466.81534 734.95877 X 0.99964 -0.00102 -0.02686 Y 0.00102 1.00000 -0.00007 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39923 3.86607 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09362 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.51 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.47 1025.78 1146.41 1241.89 1292.03 1329.75 1333.81 1373.58 1400.71 1490.01 1507.60 1571.55 1572.14 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.02 1998.03 2077.54 2310.48 2315.94 3891.44 3897.23 3901.60 3936.22 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 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 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129026D-45 -45.889322 -105.664070 Total V=0 0.356980D+14 13.552644 31.206116 Vib (Bot) 0.328708D-58 -58.483189 -134.662520 Vib (Bot) 1 0.139953D+01 0.145981 0.336134 Vib (Bot) 2 0.994162D+00 -0.002543 -0.005855 Vib (Bot) 3 0.708801D+00 -0.149475 -0.344180 Vib (Bot) 4 0.517896D+00 -0.285757 -0.657980 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830483 Vib (Bot) 6 0.361552D+00 -0.441829 -1.017348 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370366 Vib (V=0) 0.909446D+01 0.958777 2.207665 Vib (V=0) 1 0.198616D+01 0.298014 0.686203 Vib (V=0) 2 0.161282D+01 0.207585 0.477981 Vib (V=0) 3 0.136741D+01 0.135899 0.312918 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116329D+01 0.065688 0.151253 Vib (V=0) 6 0.111703D+01 0.048063 0.110669 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003753 -0.000005578 0.000004255 2 1 0.000000474 -0.000000655 0.000005972 3 1 0.000017989 0.000002496 -0.000016638 4 6 0.000044492 0.000016170 0.000014619 5 1 0.000006661 -0.000000665 -0.000003191 6 1 -0.000001598 0.000003420 -0.000000392 7 6 -0.000019292 0.000024446 -0.000001161 8 1 0.000002324 0.000001321 -0.000002082 9 6 -0.000034323 -0.000049347 -0.000022419 10 1 0.000005358 -0.000002627 -0.000004986 11 6 0.000001862 -0.000026795 0.000001175 12 1 -0.000003702 0.000005346 0.000001771 13 1 -0.000012259 -0.000004147 0.000001302 14 6 -0.000005999 0.000037906 0.000017045 15 1 0.000001264 -0.000002601 0.000003760 16 1 -0.000007005 0.000001310 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049347 RMS 0.000015251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048742 RMS 0.000007068 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 --- -0.09128 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01627 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04598 0.05591 Eigenvalues --- 0.06032 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39938 0.54360 Eigenvalues --- 0.55798 0.63930 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D6 1 -0.56922 -0.51732 0.21230 0.19269 -0.17144 A6 R13 R17 D5 R9 1 -0.16753 -0.15589 0.15366 -0.15356 0.13791 Angle between quadratic step and forces= 73.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052385 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R2 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R3 2.60734 -0.00001 0.00000 0.00004 0.00004 2.60738 R4 3.99687 0.00000 0.00000 -0.00061 -0.00061 3.99626 R5 4.40786 0.00001 0.00000 0.00052 0.00052 4.40839 R6 4.29912 0.00001 0.00000 0.00075 0.00075 4.29987 R7 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R9 2.60748 -0.00005 0.00000 -0.00010 -0.00010 2.60738 R10 3.99568 0.00002 0.00000 0.00058 0.00058 3.99626 R11 4.40781 0.00001 0.00000 0.00058 0.00058 4.40838 R12 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R13 2.66657 0.00002 0.00000 0.00004 0.00004 2.66661 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R16 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R17 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R18 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R19 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.11122 0.00000 0.00000 -0.00010 -0.00010 2.11113 A3 1.78156 0.00000 0.00000 -0.00022 -0.00022 1.78134 A4 2.12530 0.00000 0.00000 -0.00010 -0.00010 2.12521 A5 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A6 1.42012 -0.00001 0.00000 -0.00018 -0.00018 1.41994 A7 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A8 2.12516 0.00000 0.00000 0.00004 0.00004 2.12521 A9 2.11106 0.00000 0.00000 0.00006 0.00006 2.11113 A10 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A11 1.74433 0.00000 0.00000 -0.00032 -0.00032 1.74401 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A14 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A15 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A16 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A17 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A18 1.57217 0.00000 0.00000 -0.00009 -0.00009 1.57209 A19 1.56353 0.00000 0.00000 0.00047 0.00047 1.56401 A20 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A21 2.04319 0.00000 0.00000 -0.00022 -0.00022 2.04297 A22 1.72068 0.00000 0.00000 0.00045 0.00045 1.72113 A23 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 2.11028 0.00000 0.00000 -0.00015 -0.00015 2.11013 A26 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A27 1.56436 0.00000 0.00000 -0.00035 -0.00035 1.56401 A28 1.57183 0.00000 0.00000 0.00025 0.00025 1.57209 A29 1.72157 0.00000 0.00000 -0.00044 -0.00044 1.72113 A30 1.28230 0.00000 0.00000 0.00006 0.00006 1.28235 A31 2.04268 0.00000 0.00000 0.00028 0.00028 2.04296 A32 2.11004 0.00000 0.00000 0.00009 0.00009 2.11013 A33 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A34 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 D1 -1.38462 0.00000 0.00000 -0.00031 -0.00031 -1.38493 D2 2.14194 0.00000 0.00000 0.00020 0.00020 2.14214 D3 0.01222 0.00000 0.00000 -0.00003 -0.00003 0.01219 D4 2.97156 0.00000 0.00000 0.00003 0.00003 2.97159 D5 2.74009 0.00000 0.00000 -0.00056 -0.00056 2.73953 D6 -0.58375 0.00000 0.00000 -0.00050 -0.00050 -0.58425 D7 -1.91890 0.00000 0.00000 0.00018 0.00018 -1.91871 D8 1.04045 0.00001 0.00000 0.00024 0.00024 1.04069 D9 -0.94454 0.00000 0.00000 0.00100 0.00100 -0.94354 D10 1.04877 0.00000 0.00000 0.00094 0.00094 1.04971 D11 -3.08885 0.00000 0.00000 0.00100 0.00100 -3.08785 D12 1.23462 0.00000 0.00000 0.00087 0.00087 1.23549 D13 -3.05525 0.00000 0.00000 0.00081 0.00081 -3.05445 D14 -0.90969 0.00000 0.00000 0.00087 0.00087 -0.90882 D15 2.15205 0.00000 0.00000 0.00099 0.00099 2.15304 D16 0.58430 0.00000 0.00000 -0.00005 -0.00005 0.58425 D17 -2.73957 0.00000 0.00000 0.00004 0.00004 -2.73953 D18 -2.97181 0.00000 0.00000 0.00022 0.00022 -2.97159 D19 -0.01250 0.00000 0.00000 0.00031 0.00031 -0.01219 D20 -1.04078 0.00000 0.00000 0.00010 0.00010 -1.04069 D21 1.91852 0.00000 0.00000 0.00019 0.00019 1.91871 D22 3.08689 0.00001 0.00000 0.00096 0.00096 3.08785 D23 -1.05060 0.00000 0.00000 0.00089 0.00089 -1.04971 D24 0.94270 0.00000 0.00000 0.00084 0.00084 0.94354 D25 0.90783 0.00001 0.00000 0.00099 0.00099 0.90882 D26 3.05353 0.00001 0.00000 0.00092 0.00092 3.05444 D27 -1.23636 0.00000 0.00000 0.00087 0.00086 -1.23549 D28 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D29 -2.96221 0.00000 0.00000 -0.00041 -0.00041 -2.96261 D30 2.96287 0.00000 0.00000 -0.00025 -0.00025 2.96261 D31 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D32 0.00111 0.00000 0.00000 -0.00111 -0.00111 0.00000 D33 -0.45594 0.00000 0.00000 -0.00084 -0.00084 -0.45678 D34 -1.77977 0.00000 0.00000 -0.00065 -0.00065 -1.78043 D35 1.78930 0.00000 0.00000 -0.00083 -0.00083 1.78847 D36 0.45774 0.00000 0.00000 -0.00096 -0.00096 0.45678 D37 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D38 -1.32315 0.00000 0.00000 -0.00050 -0.00050 -1.32365 D39 2.24592 0.00000 0.00000 -0.00067 -0.00067 2.24525 D40 -1.78740 0.00000 0.00000 -0.00107 -0.00107 -1.78847 D41 -2.24445 0.00000 0.00000 -0.00079 -0.00079 -2.24525 D42 2.71490 0.00000 0.00000 -0.00061 -0.00061 2.71429 D43 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D44 1.78096 0.00000 0.00000 -0.00053 -0.00053 1.78043 D45 1.32391 0.00000 0.00000 -0.00026 -0.00026 1.32365 D46 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D47 -2.71404 0.00000 0.00000 -0.00025 -0.00025 -2.71429 Item Value Threshold Converged? 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:50:15 2017.