Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9228. 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 03-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52384 2.70912 -1.98452 C -0.00873 2.70912 -1.98452 C 0.5432 4.1202 -1.98452 C -0.07403 4.92476 -0.82388 C -1.45403 4.92537 -0.82433 C -2.07439 3.51478 -0.82565 H 1.6618 4.08621 -1.92181 H 0.36382 2.16349 -1.07796 H 0.36656 2.15926 -2.88643 H -1.89652 3.14215 -2.94991 H -1.89943 1.6549 -1.92102 H 0.302 5.9789 -0.88588 H -1.82935 5.4748 0.07779 H -1.80838 3.00905 0.13967 H -3.19294 3.54984 -0.89058 H 0.27458 4.62583 -2.94907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5412 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,16) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.38 estimate D2E/DX2 ! ! R12 R(4,12) 1.1209 estimate D2E/DX2 ! ! R13 R(5,6) 1.541 estimate D2E/DX2 ! ! R14 R(5,13) 1.121 estimate D2E/DX2 ! ! R15 R(6,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8941 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 111.9231 estimate D2E/DX2 ! ! A17 A(4,3,16) 108.4417 estimate D2E/DX2 ! ! A18 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.607 estimate D2E/DX2 ! ! A20 A(3,4,12) 108.357 estimate D2E/DX2 ! ! A21 A(5,4,12) 109.5746 estimate D2E/DX2 ! ! A22 A(4,5,6) 113.7144 estimate D2E/DX2 ! ! A23 A(4,5,13) 109.5589 estimate D2E/DX2 ! ! A24 A(6,5,13) 108.3346 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.947 estimate D2E/DX2 ! ! A26 A(1,6,14) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,14) 108.4504 estimate D2E/DX2 ! ! A29 A(5,6,15) 111.9083 estimate D2E/DX2 ! ! A30 A(14,6,15) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.0396 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -67.9925 estimate D2E/DX2 ! ! D14 D(10,1,6,14) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,15) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 174.4009 estimate D2E/DX2 ! ! D17 D(11,1,6,14) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,15) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.2118 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -67.8343 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D24 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 174.5783 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D27 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.518 estimate D2E/DX2 ! ! D29 D(2,3,4,12) -176.5406 estimate D2E/DX2 ! ! D30 D(7,3,4,5) -176.5237 estimate D2E/DX2 ! ! D31 D(7,3,4,12) 61.4536 estimate D2E/DX2 ! ! D32 D(16,3,4,5) 65.0531 estimate D2E/DX2 ! ! D33 D(16,3,4,12) -56.9696 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D35 D(3,4,5,13) 176.6158 estimate D2E/DX2 ! ! D36 D(12,4,5,6) 176.5828 estimate D2E/DX2 ! ! D37 D(12,4,5,13) -62.0395 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -54.4331 estimate D2E/DX2 ! ! D39 D(4,5,6,14) 65.1569 estimate D2E/DX2 ! ! D40 D(4,5,6,15) -176.4386 estimate D2E/DX2 ! ! D41 D(13,5,6,1) -176.4908 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -56.9008 estimate D2E/DX2 ! ! D43 D(13,5,6,15) 61.5037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523837 2.709120 -1.984521 2 6 0 -0.008731 2.709120 -1.984521 3 6 0 0.543200 4.120198 -1.984521 4 6 0 -0.074026 4.924765 -0.823882 5 6 0 -1.454025 4.925367 -0.824328 6 6 0 -2.074388 3.514775 -0.825645 7 1 0 1.661799 4.086207 -1.921807 8 1 0 0.363818 2.163486 -1.077959 9 1 0 0.366563 2.159261 -2.886431 10 1 0 -1.896525 3.142149 -2.949906 11 1 0 -1.899434 1.654900 -1.921019 12 1 0 0.301997 5.978902 -0.885877 13 1 0 -1.829345 5.474795 0.077786 14 1 0 -1.808384 3.009053 0.139670 15 1 0 -3.192936 3.549836 -0.890583 16 1 0 0.274582 4.625831 -2.949067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.891041 2.502085 1.541226 0.000000 5 C 2.502533 2.889061 2.446069 1.380000 0.000000 6 C 1.514985 2.501802 2.925970 2.447350 1.540980 7 H 3.471106 2.165865 1.120871 2.218492 3.408374 8 H 2.163981 1.121768 2.163967 2.807298 3.316153 9 H 2.165502 1.120996 2.165621 3.477964 3.901045 10 H 1.121775 2.164081 2.800144 3.319518 2.809583 11 H 1.120931 2.165680 3.471050 3.902286 3.478085 12 H 3.902840 3.463386 2.172551 1.120911 2.048741 13 H 3.463438 3.900860 3.423013 2.048582 1.120958 14 H 2.164050 2.800160 3.358091 2.757967 2.174194 15 H 2.165501 3.470254 3.934555 3.409176 2.218171 16 H 2.799722 2.164347 1.121681 2.174236 2.755417 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 3.423851 2.550393 3.820748 4.312313 4.140155 13 H 2.172075 4.256130 4.136481 4.959976 3.822652 14 H 1.121760 4.177573 2.629841 3.822280 3.093697 15 H 1.120980 4.991950 3.821986 4.311281 2.467327 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.961331 0.000000 13 H 4.311813 2.392779 0.000000 14 H 2.467480 3.784898 2.466607 0.000000 15 H 2.515100 4.256165 2.550017 1.808550 0.000000 16 H 3.822258 2.467449 3.782736 4.061159 4.173584 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 0.735022 -1.179452 0.261633 2 6 0 -0.686317 -1.207184 -0.262364 3 6 0 -1.454973 0.027880 0.161373 4 6 0 -0.674039 1.294764 -0.239282 5 6 0 0.620315 1.320344 0.238621 6 6 0 1.452690 0.086343 -0.160142 7 1 0 -2.479661 0.006893 -0.292417 8 1 0 -0.669357 -1.269305 -1.382282 9 1 0 -1.208680 -2.123251 0.117885 10 1 0 0.720731 -1.244347 1.381438 11 1 0 1.293684 -2.072992 -0.120427 12 1 0 -1.232638 2.188931 0.141342 13 1 0 1.142840 2.236128 -0.141977 14 1 0 1.579967 0.089011 -1.274655 15 1 0 2.476479 0.107227 0.295945 16 1 0 -1.579554 0.025542 1.276113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6711840 4.6646068 2.5976359 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.388990573282 -2.228842180060 0.494415304531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.296950567219 -2.281247646113 -0.495795879383 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.749501132665 0.052684810291 0.304951249636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.273749955887 2.446748841018 -0.452178086625 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 C5 Shell 5 SP 6 bf 17 - 20 1.172225938243 2.495089437304 0.450928251468 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 C6 Shell 6 SP 6 bf 21 - 24 2.745186699297 0.163164446681 -0.302624771754 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 H7 Shell 7 S 6 bf 25 - 25 -4.685881077418 0.013025722886 -0.552588779438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.264901224753 -2.398639526371 -2.612134938423 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 H9 Shell 9 S 6 bf 27 - 27 -2.284074544274 -4.012363702362 0.222771013066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.361983384688 -2.351474670418 2.610539990912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.444707545495 -3.917387342785 -0.227573497922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.329347838093 4.136479630120 0.267097261467 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 31 - 31 2.159655393489 4.225668911488 -0.268296785961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.985705014073 0.168206630794 -2.408749270596 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.679867620822 0.202630308735 0.559255407067 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 -2.984923604329 0.048267783186 2.411503192589 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 146.6522343189 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) = 0.591745146515E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.07829 -0.94235 -0.93880 -0.77243 -0.74998 Alpha occ. eigenvalues -- -0.64166 -0.60286 -0.54334 -0.52939 -0.48819 Alpha occ. eigenvalues -- -0.47825 -0.47708 -0.46877 -0.41399 -0.40500 Alpha occ. eigenvalues -- -0.38924 -0.35206 Alpha virt. eigenvalues -- 0.02479 0.14833 0.15764 0.16290 0.17316 Alpha virt. eigenvalues -- 0.18109 0.20406 0.21206 0.21315 0.21839 Alpha virt. eigenvalues -- 0.21991 0.22785 0.23020 0.23571 0.23710 Alpha virt. eigenvalues -- 0.23911 0.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07829 -0.94235 -0.93880 -0.77243 -0.74998 1 1 C 1S 0.38215 -0.36449 0.23815 -0.19918 -0.35693 2 1PX -0.05578 0.06589 0.16193 0.16617 -0.16970 3 1PY 0.07961 0.06496 0.08427 0.18304 0.05395 4 1PZ -0.04121 0.02560 -0.01516 -0.00893 -0.11001 5 2 C 1S 0.38211 -0.35579 -0.25100 -0.19851 0.35734 6 1PX 0.05260 -0.07420 0.16267 -0.17374 -0.16690 7 1PY 0.08166 0.06511 -0.07535 0.17611 -0.06081 8 1PZ 0.04125 -0.02500 -0.01615 0.00923 -0.11007 9 3 C 1S 0.34966 0.03363 -0.47052 0.37879 -0.09208 10 1PX 0.10310 0.01376 0.01201 -0.14279 0.02287 11 1PY -0.01763 0.19044 0.02237 0.00772 -0.26677 12 1PZ -0.02076 0.01003 0.01737 0.02840 -0.07883 13 4 C 1S 0.32255 0.45112 -0.17244 -0.18708 -0.24261 14 1PX 0.06421 0.12517 0.15146 -0.19047 0.19443 15 1PY -0.08845 0.05596 0.08005 -0.17563 -0.01094 16 1PZ 0.06053 0.08615 -0.03941 -0.03123 -0.07101 17 5 C 1S 0.32274 0.44498 0.18793 -0.18656 0.24271 18 1PX -0.06049 -0.13252 0.15038 0.19768 0.19384 19 1PY -0.09096 0.05357 -0.07197 -0.16787 0.01871 20 1PZ -0.06044 -0.08465 -0.04224 0.03142 -0.07090 21 6 C 1S 0.34987 0.01713 0.47145 0.37861 0.09140 22 1PX -0.10230 -0.02183 0.01229 0.14238 0.01159 23 1PY -0.02187 0.19052 -0.01516 0.01410 0.26767 24 1PZ 0.02061 -0.01063 0.01689 -0.02813 -0.07863 25 7 H 1S 0.11891 0.00505 -0.22024 0.23797 -0.03217 26 8 H 1S 0.15314 -0.14716 -0.09793 -0.09818 0.22477 27 9 H 1S 0.13754 -0.17323 -0.12276 -0.12337 0.21342 28 10 H 1S 0.15309 -0.15059 0.09259 -0.09848 -0.22461 29 11 H 1S 0.13758 -0.17744 0.11649 -0.12381 -0.21322 30 12 H 1S 0.10776 0.20704 -0.09182 -0.11315 -0.18729 31 13 H 1S 0.10784 0.20382 0.09905 -0.11283 0.18732 32 14 H 1S 0.14593 0.01196 0.20211 0.19275 0.09161 33 15 H 1S 0.11901 -0.00260 0.22032 0.23784 0.03162 34 16 H 1S 0.14590 0.01906 -0.20147 0.19281 -0.09208 6 7 8 9 10 O O O O O Eigenvalues -- -0.64166 -0.60286 -0.54334 -0.52939 -0.48819 1 1 C 1S 0.11420 0.00879 -0.13190 -0.02142 0.02272 2 1PX -0.05295 0.16668 -0.13828 -0.15422 -0.38346 3 1PY -0.03833 -0.28445 0.16673 -0.10406 -0.09874 4 1PZ 0.30942 0.02581 0.24853 -0.25821 -0.00696 5 2 C 1S -0.11406 0.00889 0.13226 -0.02000 0.02246 6 1PX -0.05400 -0.15541 -0.13239 0.15709 0.38774 7 1PY 0.03543 -0.29089 -0.17107 -0.10012 -0.08514 8 1PZ 0.30953 -0.02598 0.24579 0.26010 0.00499 9 3 C 1S 0.13976 0.01514 -0.13591 0.02223 0.00209 10 1PX -0.08778 -0.33683 0.23321 0.03538 0.02030 11 1PY -0.15935 -0.01057 -0.03026 -0.01560 0.35714 12 1PZ 0.24146 0.03502 0.18650 0.45910 -0.01672 13 4 C 1S -0.28172 0.01667 0.13276 -0.05957 0.00304 14 1PX 0.17022 -0.14700 -0.10349 0.09030 -0.43150 15 1PY -0.04982 0.32652 0.14361 0.06134 -0.08182 16 1PZ 0.05821 -0.00232 0.11161 0.07797 -0.03700 17 5 C 1S 0.28171 0.01659 -0.13220 -0.06078 0.00359 18 1PX 0.16789 0.13395 -0.09650 -0.09362 0.43424 19 1PY 0.05669 0.33232 -0.14747 0.05588 -0.06657 20 1PZ 0.05824 0.00211 0.11258 -0.07673 0.03862 21 6 C 1S -0.13994 0.01500 0.13566 0.02357 0.00261 22 1PX -0.09468 0.33698 0.23191 -0.03183 -0.03823 23 1PY 0.15573 0.00354 0.03963 -0.01664 0.35546 24 1PZ 0.24125 -0.03503 0.19152 -0.45706 0.01853 25 7 H 1S 0.05600 0.20431 -0.27171 -0.14643 -0.01111 26 8 H 1S -0.25402 0.03466 -0.10380 -0.18240 0.01520 27 9 H 1S 0.01109 0.20806 0.26740 0.05887 -0.07170 28 10 H 1S 0.25407 0.03488 0.10551 -0.18167 0.01393 29 11 H 1S -0.01108 0.20781 -0.26842 0.05620 -0.07203 30 12 H 1S -0.20654 0.23913 0.21085 -0.01251 0.11915 31 13 H 1S 0.20650 0.23928 -0.21025 -0.01477 0.11771 32 14 H 1S -0.22670 0.05998 -0.05147 0.32642 -0.01212 33 15 H 1S -0.05603 0.20400 0.27324 -0.14391 -0.01257 34 16 H 1S 0.22663 0.05949 0.04834 0.32711 -0.01068 11 12 13 14 15 O O O O O Eigenvalues -- -0.47825 -0.47708 -0.46877 -0.41399 -0.40500 1 1 C 1S 0.07053 -0.02077 -0.03733 -0.02344 0.01608 2 1PX -0.13666 0.12025 0.03178 0.01587 -0.39729 3 1PY 0.37101 0.11979 -0.29156 0.02212 -0.00729 4 1PZ -0.05276 -0.31338 -0.03886 0.46133 0.00104 5 2 C 1S 0.07026 0.01988 0.03832 -0.02344 0.01604 6 1PX 0.12296 0.12136 0.02356 -0.01663 0.39737 7 1PY 0.37171 -0.11822 0.29626 0.02114 0.00671 8 1PZ 0.05008 -0.31431 -0.03853 -0.46129 -0.00078 9 3 C 1S 0.00229 -0.01364 0.09803 -0.02578 -0.01722 10 1PX 0.03616 -0.06436 0.45082 -0.01296 -0.33900 11 1PY -0.26921 0.11779 -0.00916 0.06497 0.00379 12 1PZ 0.00191 0.36363 0.02658 0.24564 -0.05359 13 4 C 1S -0.06833 -0.12203 0.00801 -0.04310 -0.00846 14 1PX -0.14127 0.00182 0.01003 0.03809 0.32002 15 1PY 0.35510 0.04163 -0.23927 0.03614 0.02284 16 1PZ -0.02645 0.25340 0.03470 0.04346 0.02016 17 5 C 1S -0.06689 0.12265 -0.00908 -0.04311 -0.00872 18 1PX 0.12717 -0.00055 0.00457 -0.03941 -0.32081 19 1PY 0.35774 -0.04444 0.24326 0.03452 0.01280 20 1PZ 0.02819 0.25310 0.03515 -0.04389 -0.02094 21 6 C 1S 0.00317 0.01351 -0.09805 -0.02560 -0.01739 22 1PX -0.03123 -0.05899 0.44946 0.00994 0.33895 23 1PY -0.27218 -0.11943 0.02683 0.06478 0.01503 24 1PZ 0.00149 0.36392 0.02678 -0.24548 0.05360 25 7 H 1S -0.02265 -0.07405 -0.27802 -0.08779 0.27711 26 8 H 1S -0.01718 0.24601 0.03546 0.37768 0.01280 27 9 H 1S -0.23164 -0.03990 -0.18950 -0.14977 -0.15779 28 10 H 1S -0.01973 -0.24584 -0.03487 0.37765 0.01290 29 11 H 1S -0.23291 0.04307 0.18635 -0.15061 -0.15919 30 12 H 1S 0.24119 0.01610 -0.14780 -0.00588 -0.13331 31 13 H 1S 0.23988 -0.01920 0.15126 -0.00579 -0.13131 32 14 H 1S -0.00296 -0.27014 -0.03055 0.20272 -0.02289 33 15 H 1S -0.02546 0.07504 0.27736 -0.08830 0.27711 34 16 H 1S -0.00030 0.26986 0.03119 0.20284 -0.02350 16 17 18 19 20 O O V V V Eigenvalues -- -0.38924 -0.35206 0.02479 0.14833 0.15764 1 1 C 1S 0.01349 -0.00887 -0.01969 0.07940 -0.07314 2 1PX 0.00495 -0.03654 -0.01928 0.08546 0.54495 3 1PY 0.30925 -0.04562 -0.02365 0.25235 0.16164 4 1PZ 0.04311 0.04887 0.00281 -0.05509 0.08245 5 2 C 1S -0.01359 0.00900 -0.01978 0.07985 0.07372 6 1PX 0.01509 -0.03815 0.02027 -0.09509 0.55064 7 1PY -0.30914 0.04438 -0.02298 0.24896 -0.13896 8 1PZ 0.04332 0.04870 -0.00285 0.05588 0.08262 9 3 C 1S 0.02138 0.00124 -0.03456 0.04196 0.10801 10 1PX 0.03205 0.00759 -0.03316 0.03842 0.23991 11 1PY 0.38186 0.00999 -0.07903 0.46322 -0.11403 12 1PZ -0.04513 -0.21333 0.04362 -0.03348 -0.07661 13 4 C 1S 0.01058 -0.19275 0.19343 -0.10570 -0.02246 14 1PX -0.01660 -0.09453 -0.01517 0.12581 0.16113 15 1PY -0.36331 -0.03916 0.00200 0.33688 0.05020 16 1PZ -0.01807 0.59252 -0.65487 -0.08339 0.00784 17 5 C 1S -0.01053 0.19251 0.19327 -0.10576 0.02316 18 1PX -0.02828 -0.09652 0.01473 -0.13741 0.16372 19 1PY 0.36192 0.03581 0.00310 0.33084 -0.04517 20 1PZ -0.01821 0.59231 0.65504 0.08318 0.00762 21 6 C 1S -0.02121 -0.00132 -0.03453 0.04171 -0.10901 22 1PX 0.04525 0.00839 0.03639 -0.05679 0.23677 23 1PY -0.37981 -0.00978 -0.07751 0.46008 0.12344 24 1PZ -0.04514 -0.21336 -0.04358 0.03317 -0.07716 25 7 H 1S -0.00085 0.07688 -0.03069 -0.00762 0.16845 26 8 H 1S -0.02875 -0.04485 0.00788 0.00161 0.00974 27 9 H 1S 0.22668 0.00045 -0.00938 0.14711 0.09790 28 10 H 1S 0.02797 0.04509 0.00787 0.00166 -0.00963 29 11 H 1S -0.22538 -0.00081 -0.00943 0.14693 -0.09794 30 12 H 1S -0.26018 0.04449 -0.09426 -0.18003 0.09384 31 13 H 1S 0.26119 -0.04453 -0.09403 -0.18048 -0.09346 32 14 H 1S 0.02890 0.19983 0.10819 0.01138 -0.01619 33 15 H 1S -0.00111 -0.07700 -0.03096 -0.00811 -0.16875 34 16 H 1S -0.02896 -0.19976 0.10804 0.01138 0.01543 21 22 23 24 25 V V V V V Eigenvalues -- 0.16290 0.17316 0.18109 0.20406 0.21206 1 1 C 1S -0.08537 -0.12924 -0.22812 0.09227 0.01621 2 1PX -0.08468 -0.12154 0.20329 -0.20235 -0.07175 3 1PY -0.20717 -0.31135 -0.18862 0.15425 0.10900 4 1PZ 0.07333 0.12610 0.35285 0.09678 0.15246 5 2 C 1S 0.08499 -0.13090 0.22711 -0.09165 0.01630 6 1PX -0.09240 0.13491 0.19654 -0.19580 0.06816 7 1PY 0.20211 -0.30839 0.19406 -0.16204 0.11178 8 1PZ 0.07326 -0.12893 0.35204 0.09564 -0.15369 9 3 C 1S 0.05746 0.24497 -0.11675 -0.01328 -0.05862 10 1PX 0.09404 0.35663 -0.17031 0.12141 -0.21044 11 1PY 0.45834 -0.06284 0.08895 -0.05378 -0.00570 12 1PZ -0.03976 -0.23951 0.20861 0.22773 -0.33735 13 4 C 1S -0.14257 -0.12864 0.02143 0.19403 -0.04845 14 1PX 0.30943 0.10517 -0.20120 0.31452 0.04456 15 1PY 0.29140 0.22814 -0.02737 -0.13982 -0.08762 16 1PZ -0.03796 -0.03775 -0.01820 0.08073 0.02611 17 5 C 1S 0.14262 -0.12911 -0.02250 -0.19362 -0.04568 18 1PX 0.32100 -0.11226 -0.20301 0.30896 -0.04577 19 1PY -0.27951 0.22396 0.02078 0.15170 -0.09328 20 1PZ -0.03751 0.03794 -0.01804 0.07986 -0.02745 21 6 C 1S -0.05722 0.24370 0.11820 0.01338 -0.05980 22 1PX 0.11237 -0.35221 -0.16959 0.12158 0.21102 23 1PY -0.45562 -0.07532 -0.09627 0.05838 0.00256 24 1PZ -0.03925 0.23726 0.21014 0.23087 0.33651 25 7 H 1S 0.04529 0.05177 0.03887 0.22818 -0.29122 26 8 H 1S 0.02861 -0.06763 0.24794 0.17794 -0.17868 27 9 H 1S 0.05168 -0.06053 -0.06622 -0.19824 0.16448 28 10 H 1S -0.02892 -0.06596 -0.24863 -0.17920 -0.17705 29 11 H 1S -0.05228 -0.06129 0.06635 0.19850 0.16375 30 12 H 1S 0.07088 -0.02768 -0.12137 0.10734 0.11427 31 13 H 1S -0.07006 -0.02869 0.12141 -0.10751 0.11706 32 14 H 1S -0.00164 0.12101 0.16721 0.22197 0.35735 33 15 H 1S -0.04510 0.05137 -0.03826 -0.23220 -0.29072 34 16 H 1S 0.00179 0.12187 -0.16598 -0.21935 0.35814 26 27 28 29 30 V V V V V Eigenvalues -- 0.21315 0.21839 0.21991 0.22785 0.23020 1 1 C 1S -0.13284 -0.05539 -0.01690 0.05713 0.11733 2 1PX -0.10740 0.11482 0.02058 0.14663 0.00779 3 1PY 0.16303 -0.31469 0.04364 -0.10298 0.02977 4 1PZ 0.12635 -0.17111 0.19960 -0.27999 -0.06542 5 2 C 1S -0.13346 0.05527 0.01655 0.05751 -0.11708 6 1PX 0.09995 0.10253 0.02336 -0.14210 0.00802 7 1PY 0.16664 0.31992 -0.04190 -0.10964 -0.02949 8 1PZ -0.12672 -0.17113 0.19741 0.28040 -0.06369 9 3 C 1S -0.12844 -0.11463 -0.00622 0.00967 0.29159 10 1PX 0.19429 -0.16209 -0.20673 -0.02541 0.00783 11 1PY 0.01784 -0.01647 0.00808 0.15414 0.00699 12 1PZ 0.10886 0.15286 -0.22336 -0.09580 0.19256 13 4 C 1S -0.16338 0.15769 -0.08999 -0.21343 -0.32183 14 1PX 0.13139 0.20819 0.17169 0.20668 -0.13645 15 1PY -0.15173 -0.24630 -0.26282 -0.12610 -0.06161 16 1PZ -0.11354 0.06697 -0.02028 -0.12355 -0.17234 17 5 C 1S -0.16437 -0.15775 0.08987 -0.21386 0.32268 18 1PX -0.12422 0.19814 0.16101 -0.20067 -0.13771 19 1PY -0.15677 0.25388 0.26888 -0.13358 0.05672 20 1PZ 0.11393 0.06657 -0.02034 0.12372 -0.17302 21 6 C 1S -0.12891 0.11441 0.00549 0.00950 -0.29426 22 1PX -0.19366 -0.16157 -0.20531 0.01783 0.00624 23 1PY 0.01043 0.00947 -0.01699 0.15514 -0.00648 24 1PZ -0.10768 0.15438 -0.22249 0.09530 0.19331 25 7 H 1S 0.29966 0.01148 -0.26049 -0.06424 -0.11344 26 8 H 1S -0.04431 -0.20482 0.17857 0.21364 0.01593 27 9 H 1S 0.30747 0.30090 -0.10295 -0.26067 0.08816 28 10 H 1S -0.04401 0.20416 -0.18046 0.21333 -0.01460 29 11 H 1S 0.30778 -0.29999 0.10529 -0.26011 -0.08946 30 12 H 1S 0.30997 0.14175 0.33154 0.33387 0.23883 31 13 H 1S 0.31014 -0.14137 -0.33097 0.33332 -0.24033 32 14 H 1S -0.01161 0.08199 -0.19459 0.06626 0.35239 33 15 H 1S 0.29831 -0.01328 0.25998 -0.06312 0.11591 34 16 H 1S -0.01349 -0.08012 0.19647 0.06656 -0.35014 31 32 33 34 V V V V Eigenvalues -- 0.23571 0.23710 0.23911 0.23994 1 1 C 1S 0.00446 0.24700 0.36350 -0.36044 2 1PX -0.07287 0.06135 -0.05422 -0.15186 3 1PY -0.02099 -0.02406 -0.18084 0.07552 4 1PZ 0.15824 0.05589 0.07180 -0.22682 5 2 C 1S 0.00063 -0.24480 -0.35639 -0.36886 6 1PX 0.07315 0.05964 -0.06514 0.14793 7 1PY -0.01616 0.02622 0.17694 0.08463 8 1PZ -0.15815 0.05419 0.06947 0.22892 9 3 C 1S 0.37090 0.25000 -0.17840 0.10696 10 1PX -0.15161 -0.14706 0.16690 -0.04375 11 1PY 0.01262 -0.07498 -0.04305 -0.10054 12 1PZ 0.15138 -0.05180 -0.04231 -0.08543 13 4 C 1S -0.09773 0.23222 -0.09925 0.02614 14 1PX 0.11725 0.15238 -0.12246 -0.02838 15 1PY -0.01956 0.17926 -0.06171 0.03624 16 1PZ -0.10120 0.12500 -0.04583 0.03534 17 5 C 1S -0.09396 -0.23215 0.09910 0.02708 18 1PX -0.11924 0.15935 -0.12467 0.02534 19 1PY -0.02306 -0.17335 0.05617 0.03724 20 1PZ 0.09918 0.12519 -0.04589 -0.03563 21 6 C 1S 0.37056 -0.25038 0.17289 0.10871 22 1PX 0.15275 -0.14967 0.16255 0.05013 23 1PY 0.01915 0.06935 0.05197 -0.09748 24 1PZ -0.14997 -0.05271 -0.04221 0.08415 25 7 H 1S -0.28537 -0.28103 0.20140 -0.13212 26 8 H 1S -0.12003 0.20608 0.29436 0.41423 27 9 H 1S 0.07245 0.18031 0.28422 0.25203 28 10 H 1S -0.12260 -0.20885 -0.30100 0.40698 29 11 H 1S 0.06923 -0.18142 -0.28988 0.24553 30 12 H 1S 0.14573 -0.21437 0.05531 -0.05233 31 13 H 1S 0.14324 0.21451 -0.05503 -0.05226 32 14 H 1S -0.35959 0.11796 -0.15154 -0.01914 33 15 H 1S -0.28632 0.28119 -0.19599 -0.13420 34 16 H 1S -0.36073 -0.11813 0.15523 -0.01673 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08408 2 1PX 0.01852 1.00842 3 1PY -0.03856 -0.03779 1.04018 4 1PZ 0.02819 -0.02323 0.02968 1.11848 5 2 C 1S 0.20425 -0.41691 0.00977 -0.15626 1.08409 6 1PX 0.41607 -0.63562 -0.00346 -0.27483 -0.01696 7 1PY 0.02615 -0.02516 0.09037 -0.00705 -0.03915 8 1PZ 0.15634 -0.27505 -0.00373 -0.02456 -0.02826 9 3 C 1S -0.00458 0.00487 -0.00672 -0.01228 0.20232 10 1PX -0.00850 0.01702 0.00720 0.00735 0.23728 11 1PY -0.00097 -0.01652 0.01250 0.00712 -0.35609 12 1PZ -0.01130 0.00533 0.01057 -0.00278 -0.12266 13 4 C 1S -0.01285 0.01189 -0.00783 0.00705 -0.00070 14 1PX -0.00385 -0.01289 -0.00910 0.00095 -0.00505 15 1PY 0.01379 -0.01324 0.00367 -0.00659 0.00477 16 1PZ -0.02262 -0.01566 -0.02251 0.00619 -0.00341 17 5 C 1S -0.00067 0.00596 -0.00522 -0.00976 -0.01288 18 1PX 0.00487 0.01313 -0.00993 -0.00972 0.00322 19 1PY 0.00501 0.01002 0.01473 0.00008 0.01401 20 1PZ 0.00340 0.00104 0.01044 -0.00039 0.02270 21 6 C 1S 0.20232 0.19278 0.37675 -0.12652 -0.00457 22 1PX -0.22267 -0.09299 -0.33331 0.11283 0.00847 23 1PY -0.36554 -0.32282 -0.49231 0.20037 -0.00067 24 1PZ 0.12216 0.10927 0.19531 0.01205 0.01127 25 7 H 1S 0.03658 -0.06080 -0.00024 -0.01669 -0.00829 26 8 H 1S 0.00225 0.00559 0.00553 0.00859 0.50237 27 9 H 1S -0.00922 0.00420 -0.00668 0.00512 0.50499 28 10 H 1S 0.50238 -0.01977 -0.03246 0.84731 0.00227 29 11 H 1S 0.50509 0.41820 -0.66903 -0.30811 -0.00924 30 12 H 1S 0.00640 -0.00429 0.00185 -0.00597 0.03226 31 13 H 1S 0.03229 0.02559 0.04948 -0.01152 0.00643 32 14 H 1S 0.00529 -0.00523 -0.00032 0.00869 -0.00486 33 15 H 1S -0.00824 0.00371 -0.00625 0.00392 0.03658 34 16 H 1S -0.00494 0.01246 0.00722 0.00400 0.00531 6 7 8 9 10 6 1PX 1.00532 7 1PY 0.03651 1.04329 8 1PZ -0.02199 -0.03068 1.11837 9 3 C 1S -0.20779 0.36837 0.12717 1.09338 10 1PX -0.12011 0.34814 0.12152 -0.04309 1.06791 11 1PY 0.33766 -0.46460 -0.19655 0.00521 -0.00041 12 1PZ 0.11749 -0.19143 0.01143 0.02607 0.03865 13 4 C 1S -0.00571 -0.00544 0.00978 0.21125 0.23576 14 1PX 0.01315 0.00989 -0.00973 -0.20850 -0.12852 15 1PY -0.01007 0.01464 -0.00047 -0.36986 -0.34405 16 1PZ 0.00146 -0.01049 -0.00037 0.06133 0.05680 17 5 C 1S -0.01163 -0.00824 -0.00708 0.00236 0.00171 18 1PX -0.01383 0.00836 0.00067 0.00932 0.01482 19 1PY 0.01260 0.00448 0.00666 0.00918 -0.00648 20 1PZ -0.01661 0.02196 0.00620 0.01493 0.03329 21 6 C 1S -0.00453 -0.00691 0.01227 -0.02088 -0.01934 22 1PX 0.01653 -0.00710 0.00763 0.01963 0.01599 23 1PY 0.01667 0.01286 -0.00681 -0.00606 -0.00589 24 1PZ 0.00579 -0.01035 -0.00277 -0.01128 -0.01092 25 7 H 1S -0.00346 -0.00642 -0.00397 0.50864 -0.76234 26 8 H 1S 0.02113 -0.03003 -0.84737 0.00270 0.00210 27 9 H 1S -0.39109 -0.68595 0.30671 -0.00795 -0.00758 28 10 H 1S -0.00579 0.00532 -0.00859 -0.00688 -0.00097 29 11 H 1S -0.00391 -0.00686 -0.00514 0.03638 0.03270 30 12 H 1S -0.02755 0.04833 0.01156 -0.01784 -0.01643 31 13 H 1S 0.00421 0.00203 0.00600 0.04505 0.04068 32 14 H 1S -0.01264 0.00673 -0.00392 0.00216 0.00458 33 15 H 1S 0.06076 0.00215 0.01666 0.00685 0.00419 34 16 H 1S 0.00527 -0.00009 -0.00869 0.50981 -0.06896 11 12 13 14 15 11 1PY 0.99822 12 1PZ 0.00951 1.11383 13 4 C 1S 0.37118 -0.15043 1.18157 14 1PX -0.34128 0.12185 -0.01622 1.01119 15 1PY -0.47933 0.19448 0.04751 -0.03958 1.01789 16 1PZ 0.08935 0.10372 -0.12681 -0.04103 0.00200 17 5 C 1S 0.01169 -0.02782 0.21938 0.45378 -0.02412 18 1PX 0.02085 -0.00118 -0.45216 -0.57422 0.00544 19 1PY 0.01652 -0.01134 -0.04237 -0.03351 0.12714 20 1PZ 0.04674 -0.07351 -0.36128 -0.26703 -0.01587 21 6 C 1S -0.00684 0.01130 0.00239 -0.00973 0.00884 22 1PX 0.00784 -0.01130 -0.00212 0.01555 0.00631 23 1PY -0.03144 0.00808 0.01157 -0.02096 0.01594 24 1PZ -0.00853 0.01037 0.02784 -0.00162 0.01122 25 7 H 1S -0.00895 -0.36224 -0.00578 0.00176 0.00674 26 8 H 1S 0.00867 0.00596 -0.00720 0.00958 0.00720 27 9 H 1S 0.00200 0.00472 0.04018 -0.03165 -0.05411 28 10 H 1S 0.01202 0.00254 -0.00288 0.00130 -0.00018 29 11 H 1S -0.05398 -0.01145 0.00856 -0.00023 -0.00433 30 12 H 1S -0.02032 0.02045 0.54459 -0.43781 0.67194 31 13 H 1S 0.06335 -0.01069 0.00865 0.00037 0.01302 32 14 H 1S 0.00856 -0.01056 -0.03191 -0.00830 -0.00585 33 15 H 1S -0.00146 -0.00229 0.04429 0.05058 -0.00006 34 16 H 1S 0.01419 0.83308 -0.00459 0.01201 0.00800 16 17 18 19 20 16 1PZ 0.92354 17 5 C 1S 0.36105 1.18143 18 1PX -0.26764 0.01413 1.00809 19 1PY 0.00581 0.04811 0.03925 1.02111 20 1PZ 0.83374 0.12662 -0.04092 -0.00366 0.92337 21 6 C 1S -0.01493 0.21144 0.22328 -0.36129 -0.06099 22 1PX 0.03517 -0.25118 -0.15708 0.35778 0.06008 23 1PY -0.04536 0.36138 0.35412 -0.45085 -0.08631 24 1PZ -0.07357 0.14996 0.12905 -0.18856 0.10428 25 7 H 1S -0.01571 0.04422 -0.05050 -0.00206 0.01962 26 8 H 1S 0.00192 -0.00288 -0.00129 -0.00025 -0.00674 27 9 H 1S 0.00022 0.00859 0.00041 -0.00436 -0.00168 28 10 H 1S 0.00675 -0.00714 -0.00977 0.00671 -0.00201 29 11 H 1S 0.00159 0.04018 0.03381 -0.05279 -0.00012 30 12 H 1S 0.14215 0.00861 -0.00093 0.01311 0.09431 31 13 H 1S -0.09414 0.54436 0.41071 0.68903 -0.14230 32 14 H 1S 0.10597 -0.00461 -0.01231 0.00746 -0.04662 33 15 H 1S -0.01984 -0.00579 -0.00196 0.00666 0.01589 34 16 H 1S 0.04650 -0.03190 0.00863 -0.00562 -0.10578 21 22 23 24 25 21 6 C 1S 1.09332 22 1PX 0.04285 1.06771 23 1PY 0.00696 0.00331 0.99831 24 1PZ -0.02598 0.03889 -0.00792 1.11400 25 7 H 1S 0.00688 -0.00416 -0.00158 0.00231 0.86860 26 8 H 1S -0.00688 0.00045 0.01205 -0.00255 -0.00935 27 9 H 1S 0.03639 -0.03049 -0.05523 0.01140 -0.00181 28 10 H 1S 0.00269 -0.00244 0.00857 -0.00601 0.00438 29 11 H 1S -0.00796 0.00752 0.00229 -0.00468 -0.01188 30 12 H 1S 0.04503 -0.04326 0.06162 0.01058 -0.00932 31 13 H 1S -0.01785 0.01728 -0.01956 -0.02042 -0.01599 32 14 H 1S 0.50974 0.07031 0.01700 -0.83293 0.00293 33 15 H 1S 0.50850 0.76136 0.02232 0.36388 0.00647 34 16 H 1S 0.00214 -0.00493 0.00836 0.01056 0.01259 26 27 28 29 30 26 8 H 1S 0.86515 27 9 H 1S 0.01159 0.87631 28 10 H 1S 0.06676 -0.00932 0.86517 29 11 H 1S -0.00933 -0.00310 0.01157 0.87626 30 12 H 1S 0.00626 -0.01353 -0.00141 0.01024 0.87440 31 13 H 1S -0.00142 0.01022 0.00621 -0.01352 -0.02070 32 14 H 1S 0.01347 0.00477 0.06580 -0.00818 0.01628 33 15 H 1S 0.00440 -0.01190 -0.00944 -0.00169 -0.01598 34 16 H 1S 0.06578 -0.00807 0.01349 0.00479 0.01219 31 32 33 34 31 13 H 1S 0.87450 32 14 H 1S 0.01211 0.85695 33 15 H 1S -0.00935 0.01266 0.86857 34 16 H 1S 0.01630 -0.01362 0.00296 0.85697 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08408 2 1PX 0.00000 1.00842 3 1PY 0.00000 0.00000 1.04018 4 1PZ 0.00000 0.00000 0.00000 1.11848 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08409 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00532 7 1PY 0.00000 1.04329 8 1PZ 0.00000 0.00000 1.11837 9 3 C 1S 0.00000 0.00000 0.00000 1.09338 10 1PX 0.00000 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0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99822 12 1PZ 0.00000 1.11383 13 4 C 1S 0.00000 0.00000 1.18157 14 1PX 0.00000 0.00000 0.00000 1.01119 15 1PY 0.00000 0.00000 0.00000 0.00000 1.01789 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.92354 17 5 C 1S 0.00000 1.18143 18 1PX 0.00000 0.00000 1.00809 19 1PY 0.00000 0.00000 0.00000 1.02111 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.92337 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 1.09332 22 1PX 0.00000 1.06771 23 1PY 0.00000 0.00000 0.99831 24 1PZ 0.00000 0.00000 0.00000 1.11400 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86860 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 8 H 1S 0.86515 27 9 H 1S 0.00000 0.87631 28 10 H 1S 0.00000 0.00000 0.86517 29 11 H 1S 0.00000 0.00000 0.00000 0.87626 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87440 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 H 1S 0.87450 32 14 H 1S 0.00000 0.85695 33 15 H 1S 0.00000 0.00000 0.86857 34 16 H 1S 0.00000 0.00000 0.00000 0.85697 Gross orbital populations: 1 1 1 C 1S 1.08408 2 1PX 1.00842 3 1PY 1.04018 4 1PZ 1.11848 5 2 C 1S 1.08409 6 1PX 1.00532 7 1PY 1.04329 8 1PZ 1.11837 9 3 C 1S 1.09338 10 1PX 1.06791 11 1PY 0.99822 12 1PZ 1.11383 13 4 C 1S 1.18157 14 1PX 1.01119 15 1PY 1.01789 16 1PZ 0.92354 17 5 C 1S 1.18143 18 1PX 1.00809 19 1PY 1.02111 20 1PZ 0.92337 21 6 C 1S 1.09332 22 1PX 1.06771 23 1PY 0.99831 24 1PZ 1.11400 25 7 H 1S 0.86860 26 8 H 1S 0.86515 27 9 H 1S 0.87631 28 10 H 1S 0.86517 29 11 H 1S 0.87626 30 12 H 1S 0.87440 31 13 H 1S 0.87450 32 14 H 1S 0.85695 33 15 H 1S 0.86857 34 16 H 1S 0.85697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251066 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.273346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134190 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134004 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.273343 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865154 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876314 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865168 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876258 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.874505 0.000000 0.000000 0.000000 14 H 0.000000 0.856949 0.000000 0.000000 15 H 0.000000 0.000000 0.868569 0.000000 16 H 0.000000 0.000000 0.000000 0.856970 Mulliken charges: 1 1 C -0.251158 2 C -0.251066 3 C -0.273346 4 C -0.134190 5 C -0.134004 6 C -0.273343 7 H 0.131400 8 H 0.134846 9 H 0.123686 10 H 0.134832 11 H 0.123742 12 H 0.125596 13 H 0.125495 14 H 0.143051 15 H 0.131431 16 H 0.143030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007416 2 C 0.007466 3 C 0.001083 4 C -0.008594 5 C -0.008509 6 C 0.001138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0102 Y= -0.3733 Z= 0.0011 Tot= 0.3734 N-N= 1.466522343189D+02 E-N=-2.516033197478D+02 KE=-2.103943104284D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.078286 -1.105801 2 O -0.942347 -0.958517 3 O -0.938805 -0.967897 4 O -0.772434 -0.787472 5 O -0.749981 -0.769276 6 O -0.641662 -0.664039 7 O -0.602856 -0.603058 8 O -0.543336 -0.574032 9 O -0.529394 -0.540999 10 O -0.488188 -0.446084 11 O -0.478253 -0.478901 12 O -0.477081 -0.493066 13 O -0.468771 -0.479295 14 O -0.413993 -0.455369 15 O -0.404999 -0.410240 16 O -0.389243 -0.400692 17 O -0.352057 -0.384978 18 V 0.024785 -0.280321 19 V 0.148328 -0.190600 20 V 0.157643 -0.182047 21 V 0.162902 -0.170213 22 V 0.173164 -0.188732 23 V 0.181086 -0.205734 24 V 0.204065 -0.210968 25 V 0.212058 -0.232577 26 V 0.213152 -0.239245 27 V 0.218393 -0.196468 28 V 0.219909 -0.218957 29 V 0.227850 -0.211667 30 V 0.230199 -0.232571 31 V 0.235715 -0.235252 32 V 0.237100 -0.225062 33 V 0.239106 -0.231986 34 V 0.239942 -0.233931 Total kinetic energy from orbitals=-2.103943104284D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012290873 -0.011942779 -0.012405187 2 6 0.012447931 -0.017057661 -0.002883822 3 6 0.013254998 0.004404059 0.021922719 4 6 -0.035359542 0.045770079 -0.099345718 5 6 0.035197081 -0.055406844 0.094228543 6 6 -0.013333674 0.020525447 -0.008744342 7 1 -0.008295999 0.002941681 0.000177575 8 1 -0.000641003 0.001616094 -0.006246033 9 1 -0.000963327 0.001146445 0.006546570 10 1 0.000649934 -0.004206543 0.004900162 11 1 0.000971945 0.006008213 -0.002800751 12 1 0.013710839 -0.013090619 0.023416508 13 1 -0.013694815 0.011820628 -0.024049130 14 1 -0.003584463 0.005684567 -0.003945872 15 1 0.008308814 0.001813792 0.002352374 16 1 0.003622154 -0.000026560 0.006876406 ------------------------------------------------------------------- Cartesian Forces: Max 0.099345718 RMS 0.025380264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023080687 RMS 0.008411504 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00633 0.00802 0.01244 0.01911 0.02746 Eigenvalues --- 0.03636 0.03661 0.04482 0.04502 0.05057 Eigenvalues --- 0.05395 0.06064 0.06187 0.07185 0.08188 Eigenvalues --- 0.08196 0.08559 0.08798 0.08858 0.08917 Eigenvalues --- 0.12123 0.12192 0.12405 0.16270 0.16799 Eigenvalues --- 0.22366 0.27661 0.27752 0.30092 0.30268 Eigenvalues --- 0.30294 0.31384 0.31385 0.31386 0.31394 Eigenvalues --- 0.31463 0.31465 0.31467 0.31470 0.31472 Eigenvalues --- 0.31476 0.47344 RFO step: Lambda=-5.05544143D-02 EMin= 6.33421927D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.03806849 RMS(Int)= 0.00759340 Iteration 2 RMS(Cart)= 0.00585542 RMS(Int)= 0.00491391 Iteration 3 RMS(Cart)= 0.00006071 RMS(Int)= 0.00491342 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00491342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01715 0.00000 0.04487 0.04366 2.90680 R2 2.86291 0.01627 0.00000 0.04412 0.04286 2.90577 R3 2.11985 -0.00606 0.00000 -0.01599 -0.01599 2.10386 R4 2.11825 -0.00613 0.00000 -0.01615 -0.01615 2.10210 R5 2.86327 0.01605 0.00000 0.04360 0.04235 2.90562 R6 2.11983 -0.00605 0.00000 -0.01596 -0.01596 2.10388 R7 2.11838 -0.00615 0.00000 -0.01620 -0.01620 2.10217 R8 2.91250 -0.01595 0.00000 -0.04638 -0.04516 2.86734 R9 2.11814 -0.00836 0.00000 -0.02201 -0.02201 2.09613 R10 2.11967 -0.00679 0.00000 -0.01792 -0.01792 2.10175 R11 2.60782 -0.01940 0.00000 -0.03374 -0.03224 2.57558 R12 2.11821 -0.00901 0.00000 -0.02371 -0.02371 2.09450 R13 2.91203 -0.01593 0.00000 -0.04631 -0.04510 2.86693 R14 2.11830 -0.00897 0.00000 -0.02363 -0.02363 2.09467 R15 2.11982 -0.00681 0.00000 -0.01797 -0.01797 2.10185 R16 2.11834 -0.00837 0.00000 -0.02204 -0.02204 2.09630 A1 1.94271 -0.00666 0.00000 -0.01025 -0.01334 1.92937 A2 1.90946 0.00122 0.00000 -0.00027 0.00121 1.91067 A3 1.91248 0.00353 0.00000 0.01248 0.01289 1.92537 A4 1.90952 0.00312 0.00000 0.01401 0.01379 1.92331 A5 1.91244 0.00137 0.00000 -0.00362 -0.00149 1.91095 A6 1.87599 -0.00242 0.00000 -0.01242 -0.01290 1.86309 A7 1.94364 -0.00676 0.00000 -0.01084 -0.01396 1.92969 A8 1.90933 0.00120 0.00000 -0.00032 0.00118 1.91051 A9 1.91217 0.00362 0.00000 0.01293 0.01332 1.92550 A10 1.90923 0.00315 0.00000 0.01409 0.01387 1.92310 A11 1.91225 0.00139 0.00000 -0.00347 -0.00133 1.91092 A12 1.87595 -0.00243 0.00000 -0.01243 -0.01292 1.86303 A13 1.91801 0.00265 0.00000 0.02568 0.02322 1.94123 A14 1.91271 0.00294 0.00000 0.01878 0.01952 1.93223 A15 1.90983 -0.00001 0.00000 0.00002 0.00067 1.91050 A16 1.95343 -0.00139 0.00000 -0.00634 -0.00668 1.94674 A17 1.89266 -0.00356 0.00000 -0.02972 -0.02860 1.86407 A18 1.87630 -0.00079 0.00000 -0.00976 -0.01032 1.86598 A19 1.98282 0.01443 0.00000 0.09674 0.08320 2.06601 A20 1.89119 0.00330 0.00000 0.07196 0.05102 1.94221 A21 1.91244 0.01096 0.00000 0.13524 0.11780 2.03024 A22 1.98469 0.01427 0.00000 0.09588 0.08233 2.06702 A23 1.91216 0.01102 0.00000 0.13532 0.11795 2.03012 A24 1.89080 0.00330 0.00000 0.07194 0.05110 1.94189 A25 1.91894 0.00259 0.00000 0.02541 0.02294 1.94187 A26 1.90958 -0.00002 0.00000 0.00007 0.00073 1.91031 A27 1.91233 0.00303 0.00000 0.01911 0.01984 1.93217 A28 1.89282 -0.00351 0.00000 -0.02969 -0.02858 1.86424 A29 1.95317 -0.00143 0.00000 -0.00649 -0.00681 1.94636 A30 1.87608 -0.00080 0.00000 -0.00974 -0.01031 1.86577 D1 -0.96330 -0.00136 0.00000 -0.03266 -0.03034 -0.99364 D2 1.14929 -0.00098 0.00000 -0.02222 -0.02122 1.12807 D3 -3.08159 -0.00112 0.00000 -0.02993 -0.02841 -3.11000 D4 1.14914 -0.00094 0.00000 -0.02190 -0.02091 1.12823 D5 -3.02145 -0.00056 0.00000 -0.01147 -0.01179 -3.03324 D6 -0.96914 -0.00070 0.00000 -0.01917 -0.01898 -0.98813 D7 -3.08143 -0.00110 0.00000 -0.02981 -0.02831 -3.10974 D8 -0.96884 -0.00072 0.00000 -0.01938 -0.01920 -0.98803 D9 1.08347 -0.00086 0.00000 -0.02708 -0.02638 1.05708 D10 0.92571 -0.00313 0.00000 -0.03361 -0.03318 0.89253 D11 -1.15128 -0.00039 0.00000 -0.01269 -0.01242 -1.16369 D12 3.07920 -0.00117 0.00000 -0.01208 -0.01201 3.06720 D13 -1.18669 -0.00243 0.00000 -0.03601 -0.03516 -1.22186 D14 3.01950 0.00031 0.00000 -0.01508 -0.01440 3.00510 D15 0.96679 -0.00048 0.00000 -0.01447 -0.01399 0.95281 D16 3.04387 -0.00213 0.00000 -0.02707 -0.02671 3.01716 D17 0.96688 0.00061 0.00000 -0.00614 -0.00595 0.96093 D18 -1.08583 -0.00018 0.00000 -0.00553 -0.00554 -1.09136 D19 0.92872 -0.00323 0.00000 -0.03425 -0.03379 0.89493 D20 3.08217 -0.00124 0.00000 -0.01258 -0.01249 3.06968 D21 -1.14768 -0.00048 0.00000 -0.01342 -0.01313 -1.16081 D22 -1.18393 -0.00247 0.00000 -0.03626 -0.03539 -1.21932 D23 0.96952 -0.00047 0.00000 -0.01459 -0.01410 0.95542 D24 3.02285 0.00028 0.00000 -0.01543 -0.01474 3.00811 D25 3.04697 -0.00217 0.00000 -0.02743 -0.02706 3.01990 D26 -1.08277 -0.00018 0.00000 -0.00576 -0.00577 -1.08854 D27 0.97056 0.00058 0.00000 -0.00660 -0.00641 0.96416 D28 -0.95152 0.01678 0.00000 0.18433 0.18549 -0.76603 D29 -3.08121 -0.00920 0.00000 -0.10481 -0.10555 3.09642 D30 -3.08092 0.01211 0.00000 0.14672 0.14835 -2.93257 D31 1.07257 -0.01387 0.00000 -0.14243 -0.14269 0.92988 D32 1.13539 0.01618 0.00000 0.18149 0.18224 1.31763 D33 -0.99431 -0.00980 0.00000 -0.10766 -0.10880 -1.10311 D34 0.96409 -0.02108 0.00000 -0.24354 -0.25373 0.71036 D35 3.08253 0.00100 0.00000 0.01371 0.01380 3.09633 D36 3.08195 0.00100 0.00000 0.01362 0.01377 3.09572 D37 -1.08279 0.02308 0.00000 0.27086 0.28130 -0.80149 D38 -0.95004 0.01685 0.00000 0.18474 0.18585 -0.76419 D39 1.13720 0.01623 0.00000 0.18180 0.18251 1.31971 D40 -3.07943 0.01215 0.00000 0.14699 0.14859 -2.93085 D41 -3.08035 -0.00915 0.00000 -0.10446 -0.10520 3.09764 D42 -0.99311 -0.00977 0.00000 -0.10740 -0.10854 -1.10165 D43 1.07344 -0.01385 0.00000 -0.14221 -0.14246 0.93098 Item Value Threshold Converged? Maximum Force 0.023081 0.000450 NO RMS Force 0.008412 0.000300 NO Maximum Displacement 0.173590 0.001800 NO RMS Displacement 0.038744 0.001200 NO Predicted change in Energy=-3.905473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535176 2.701481 -1.999490 2 6 0 0.002916 2.692259 -1.982568 3 6 0 0.551796 4.128459 -1.998196 4 6 0 -0.090611 4.973855 -0.914265 5 6 0 -1.438060 4.879350 -0.732468 6 6 0 -2.083092 3.508427 -0.810774 7 1 0 1.657631 4.126711 -1.911538 8 1 0 0.360727 2.154088 -1.076018 9 1 0 0.395638 2.135292 -2.861795 10 1 0 -1.893174 3.138885 -2.958649 11 1 0 -1.928137 1.661776 -1.954904 12 1 0 0.337495 5.996013 -0.894658 13 1 0 -1.865177 5.477758 0.097075 14 1 0 -1.837815 2.982793 0.138253 15 1 0 -3.188795 3.581350 -0.862580 16 1 0 0.304163 4.609274 -2.970038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538212 0.000000 3 C 2.528185 1.537590 0.000000 4 C 2.903130 2.521051 1.517329 0.000000 5 C 2.521486 2.902159 2.474961 1.362937 0.000000 6 C 1.537668 2.527976 2.955850 2.475514 1.517112 7 H 3.497575 2.191068 1.109226 2.183702 3.397053 8 H 2.178735 1.113323 2.187478 2.860237 3.283400 9 H 2.189105 1.112422 2.177821 3.476600 3.927637 10 H 1.113315 2.178845 2.807064 3.285704 2.862207 11 H 1.112382 2.188979 3.498067 3.928015 3.476681 12 H 3.947339 3.494321 2.179788 1.108362 2.103767 13 H 3.494596 3.946352 3.471675 2.103761 1.108451 14 H 2.177308 2.823221 3.403998 2.850411 2.124827 15 H 2.191162 3.497409 3.947274 3.397128 2.183302 16 H 2.822199 2.177337 1.112197 2.124846 2.848685 6 7 8 9 10 6 C 0.000000 7 H 3.948033 0.000000 8 H 2.806571 2.504255 0.000000 9 H 3.498041 2.541922 1.786217 0.000000 10 H 2.187693 3.831508 3.097450 2.501048 0.000000 11 H 2.177881 4.351496 2.500742 2.539015 1.786219 12 H 3.471939 2.504215 3.846273 4.333379 4.171225 13 H 2.179436 4.274346 4.168642 5.003826 3.848190 14 H 1.112252 4.210502 2.644767 3.834952 3.101327 15 H 1.109315 4.988544 3.831675 4.351563 2.503580 16 H 3.401952 1.784703 3.101362 2.478038 2.643949 11 12 13 14 15 11 H 0.000000 12 H 5.004280 0.000000 13 H 4.333163 2.470605 0.000000 14 H 2.476802 3.857249 2.495455 0.000000 15 H 2.543068 4.273914 2.503850 1.784680 0.000000 16 H 3.834242 2.496269 3.855838 4.110351 4.206990 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 0.718748 -1.202194 0.287093 2 6 0 -0.708026 -1.207857 -0.287693 3 6 0 -1.470763 0.054147 0.147927 4 6 0 -0.671116 1.309088 -0.148682 5 6 0 0.659098 1.314753 0.148130 6 6 0 1.470320 0.067148 -0.146877 7 1 0 -2.473644 0.089064 -0.324717 8 1 0 -0.660230 -1.263568 -1.398593 9 1 0 -1.259067 -2.111371 0.055089 10 1 0 0.671615 -1.260155 1.397899 11 1 0 1.277435 -2.100326 -0.057324 12 1 0 -1.239084 2.221439 0.122418 13 1 0 1.219254 2.231946 -0.123247 14 1 0 1.634415 0.042694 -1.246686 15 1 0 2.471997 0.111448 0.327739 16 1 0 -1.632258 0.028321 1.248033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6487754 4.5952991 2.5525151 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 146.3261034398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000017 0.003039 0.007895 Ang= -0.97 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) = 0.225298394330E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0011 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 -0.001401276 -0.002650968 -0.000878424 2 6 0.001442515 -0.002319908 -0.001728150 3 6 0.002356485 -0.004743394 0.014585686 4 6 -0.032133982 0.030462360 -0.058454520 5 6 0.032086466 -0.030586831 0.058326365 6 6 -0.002402728 0.009173032 -0.012200326 7 1 -0.003007180 -0.000414372 0.000509177 8 1 -0.000303605 0.002275858 -0.003304190 9 1 -0.001713737 0.000962502 0.003478572 10 1 0.000311718 -0.001408306 0.003769378 11 1 0.001692065 0.003395831 -0.001197736 12 1 0.006649616 -0.010753730 0.015963495 13 1 -0.006619602 0.007003365 -0.017916692 14 1 -0.002153458 -0.000176536 -0.000331205 15 1 0.003028177 0.000154340 -0.000633370 16 1 0.002168524 -0.000373243 0.000011942 ------------------------------------------------------------------- Cartesian Forces: Max 0.058454520 RMS 0.015920270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018102383 RMS 0.004579368 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.91D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-01 DXNew= 5.0454D-01 2.0979D+00 Trust test= 9.38D-01 RLast= 6.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.00809 0.01142 0.01502 0.02503 Eigenvalues --- 0.03343 0.03670 0.04249 0.04507 0.05038 Eigenvalues --- 0.05415 0.05968 0.06141 0.07302 0.08097 Eigenvalues --- 0.08099 0.08834 0.09195 0.09277 0.10228 Eigenvalues --- 0.12153 0.12929 0.13592 0.16963 0.17347 Eigenvalues --- 0.22210 0.25567 0.27737 0.29828 0.30188 Eigenvalues --- 0.30283 0.31222 0.31385 0.31390 0.31399 Eigenvalues --- 0.31446 0.31463 0.31469 0.31470 0.31472 Eigenvalues --- 0.32333 0.46814 RFO step: Lambda=-1.63049589D-02 EMin= 5.81195654D-03 Quartic linear search produced a step of 1.62331. Iteration 1 RMS(Cart)= 0.04972917 RMS(Int)= 0.06228143 Iteration 2 RMS(Cart)= 0.02666275 RMS(Int)= 0.02316529 Iteration 3 RMS(Cart)= 0.00303578 RMS(Int)= 0.02307045 Iteration 4 RMS(Cart)= 0.00001351 RMS(Int)= 0.02307045 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.02307045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90680 -0.00147 0.07088 -0.09317 -0.02764 2.87916 R2 2.90577 -0.00070 0.06958 -0.08512 -0.02457 2.88120 R3 2.10386 -0.00390 -0.02595 -0.00133 -0.02728 2.07658 R4 2.10210 -0.00382 -0.02622 -0.00033 -0.02655 2.07554 R5 2.90562 -0.00068 0.06875 -0.08402 -0.02425 2.88137 R6 2.10388 -0.00389 -0.02591 -0.00128 -0.02719 2.07669 R7 2.10217 -0.00384 -0.02630 -0.00038 -0.02668 2.07550 R8 2.86734 -0.00658 -0.07331 0.02803 -0.03829 2.82905 R9 2.09613 -0.00296 -0.03572 0.01685 -0.01887 2.07726 R10 2.10175 -0.00065 -0.02909 0.02722 -0.00187 2.09987 R11 2.57558 -0.01810 -0.05234 -0.03056 -0.07172 2.50386 R12 2.09450 -0.00707 -0.03850 -0.01172 -0.05021 2.04429 R13 2.86693 -0.00649 -0.07322 0.02871 -0.03759 2.82933 R14 2.09467 -0.00708 -0.03837 -0.01195 -0.05032 2.04435 R15 2.10185 -0.00067 -0.02917 0.02715 -0.00202 2.09983 R16 2.09630 -0.00298 -0.03578 0.01675 -0.01904 2.07726 A1 1.92937 -0.00279 -0.02166 0.01388 -0.02106 1.90832 A2 1.91067 0.00052 0.00196 0.00183 0.01189 1.92256 A3 1.92537 0.00138 0.02092 -0.01636 0.00448 1.92985 A4 1.92331 0.00117 0.02239 -0.01562 0.00456 1.92787 A5 1.91095 0.00052 -0.00242 -0.00086 0.00706 1.91801 A6 1.86309 -0.00071 -0.02094 0.01693 -0.00619 1.85691 A7 1.92969 -0.00282 -0.02266 0.01430 -0.02183 1.90786 A8 1.91051 0.00051 0.00192 0.00185 0.01202 1.92254 A9 1.92550 0.00141 0.02163 -0.01704 0.00448 1.92998 A10 1.92310 0.00118 0.02252 -0.01547 0.00490 1.92800 A11 1.91092 0.00054 -0.00215 -0.00082 0.00743 1.91836 A12 1.86303 -0.00071 -0.02097 0.01696 -0.00622 1.85681 A13 1.94123 0.00151 0.03769 -0.00306 0.02942 1.97065 A14 1.93223 -0.00011 0.03169 -0.04760 -0.01171 1.92052 A15 1.91050 -0.00079 0.00108 -0.01172 -0.01240 1.89810 A16 1.94674 -0.00004 -0.01085 0.00800 -0.00586 1.94088 A17 1.86407 -0.00051 -0.04642 0.05295 0.01171 1.87577 A18 1.86598 -0.00016 -0.01675 0.00513 -0.01289 1.85309 A19 2.06601 0.00479 0.13505 -0.00383 0.06516 2.13117 A20 1.94221 0.00196 0.08283 0.05788 0.04466 1.98687 A21 2.03024 0.00402 0.19123 0.02267 0.12382 2.15406 A22 2.06702 0.00472 0.13365 -0.00353 0.06414 2.13117 A23 2.03012 0.00404 0.19148 0.02218 0.12380 2.15392 A24 1.94189 0.00198 0.08294 0.05801 0.04520 1.98709 A25 1.94187 0.00149 0.03723 -0.00290 0.02906 1.97093 A26 1.91031 -0.00080 0.00119 -0.01182 -0.01229 1.89802 A27 1.93217 -0.00010 0.03221 -0.04830 -0.01196 1.92021 A28 1.86424 -0.00049 -0.04639 0.05296 0.01167 1.87591 A29 1.94636 -0.00004 -0.01106 0.00849 -0.00546 1.94089 A30 1.86577 -0.00016 -0.01674 0.00528 -0.01274 1.85304 D1 -0.99364 -0.00114 -0.04926 -0.04112 -0.07887 -1.07251 D2 1.12807 -0.00114 -0.03445 -0.04997 -0.07909 1.04898 D3 -3.11000 -0.00088 -0.04612 -0.03823 -0.07675 3.09643 D4 1.12823 -0.00113 -0.03395 -0.05045 -0.07910 1.04913 D5 -3.03324 -0.00114 -0.01915 -0.05930 -0.07932 -3.11256 D6 -0.98813 -0.00088 -0.03081 -0.04756 -0.07699 -1.06511 D7 -3.10974 -0.00087 -0.04596 -0.03836 -0.07680 3.09664 D8 -0.98803 -0.00088 -0.03116 -0.04721 -0.07702 -1.06505 D9 1.05708 -0.00061 -0.04283 -0.03547 -0.07468 0.98240 D10 0.89253 -0.00147 -0.05387 0.00572 -0.04310 0.84943 D11 -1.16369 -0.00126 -0.02016 -0.05034 -0.06747 -1.23117 D12 3.06720 -0.00051 -0.01949 -0.02080 -0.03791 3.02929 D13 -1.22186 -0.00106 -0.05708 0.00463 -0.04714 -1.26900 D14 3.00510 -0.00086 -0.02337 -0.05144 -0.07151 2.93359 D15 0.95281 -0.00011 -0.02271 -0.02190 -0.04195 0.91086 D16 3.01716 -0.00120 -0.04336 -0.00628 -0.04652 2.97064 D17 0.96093 -0.00099 -0.00966 -0.06235 -0.07089 0.89004 D18 -1.09136 -0.00025 -0.00899 -0.03281 -0.04133 -1.13270 D19 0.89493 -0.00151 -0.05485 0.00583 -0.04380 0.85113 D20 3.06968 -0.00055 -0.02028 -0.02091 -0.03867 3.03100 D21 -1.16081 -0.00129 -0.02132 -0.05019 -0.06836 -1.22917 D22 -1.21932 -0.00108 -0.05746 0.00433 -0.04773 -1.26705 D23 0.95542 -0.00012 -0.02289 -0.02240 -0.04260 0.91282 D24 3.00811 -0.00087 -0.02393 -0.05169 -0.07228 2.93583 D25 3.01990 -0.00122 -0.04393 -0.00674 -0.04749 2.97241 D26 -1.08854 -0.00026 -0.00936 -0.03347 -0.04236 -1.13090 D27 0.96416 -0.00101 -0.01040 -0.06275 -0.07205 0.89211 D28 -0.76603 0.00892 0.30111 0.03929 0.33852 -0.42751 D29 3.09642 -0.00599 -0.17134 -0.06668 -0.22794 2.86848 D30 -2.93257 0.00798 0.24082 0.09771 0.33631 -2.59626 D31 0.92988 -0.00693 -0.23163 -0.00826 -0.23015 0.69972 D32 1.31763 0.00850 0.29583 0.05596 0.34804 1.66567 D33 -1.10311 -0.00641 -0.17662 -0.05001 -0.21842 -1.32153 D34 0.71036 -0.01349 -0.41188 -0.06531 -0.50047 0.20988 D35 3.09633 0.00136 0.02240 0.05930 0.08636 -3.10050 D36 3.09572 0.00136 0.02236 0.05915 0.08642 -3.10104 D37 -0.80149 0.01621 0.45664 0.18376 0.67326 -0.12823 D38 -0.76419 0.00894 0.30169 0.03901 0.33864 -0.42555 D39 1.31971 0.00851 0.29626 0.05569 0.34809 1.66780 D40 -2.93085 0.00800 0.24120 0.09785 0.33673 -2.59411 D41 3.09764 -0.00597 -0.17077 -0.06687 -0.22767 2.86997 D42 -1.10165 -0.00640 -0.17619 -0.05019 -0.21822 -1.31987 D43 0.93098 -0.00690 -0.23126 -0.00802 -0.22958 0.70141 Item Value Threshold Converged? Maximum Force 0.018102 0.000450 NO RMS Force 0.004579 0.000300 NO Maximum Displacement 0.266960 0.001800 NO RMS Displacement 0.067366 0.001200 NO Predicted change in Energy=-2.211238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527443 2.725521 -2.001491 2 6 0 -0.004528 2.703926 -1.961780 3 6 0 0.521907 4.133464 -2.026404 4 6 0 -0.155800 5.048572 -1.054550 5 6 0 -1.373368 4.806881 -0.591199 6 6 0 -2.053326 3.487924 -0.790380 7 1 0 1.611993 4.140155 -1.885010 8 1 0 0.343316 2.207419 -1.045186 9 1 0 0.395316 2.119718 -2.801482 10 1 0 -1.875309 3.195464 -2.931908 11 1 0 -1.928039 1.702852 -2.002157 12 1 0 0.369561 5.980124 -0.891836 13 1 0 -1.897257 5.471817 0.082408 14 1 0 -1.873155 2.878475 0.121125 15 1 0 -3.143113 3.609912 -0.866623 16 1 0 0.339574 4.535546 -3.046140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523586 0.000000 3 C 2.486515 1.524758 0.000000 4 C 2.859137 2.518593 1.497067 0.000000 5 C 2.518873 2.859132 2.470906 1.324984 0.000000 6 C 1.524664 2.486846 2.928532 2.471035 1.497218 7 H 3.445405 2.163743 1.099238 2.154061 3.321274 8 H 2.163952 1.098936 2.168947 2.884676 3.148064 9 H 2.168867 1.098305 2.161468 3.454517 3.903132 10 H 1.098878 2.163927 2.728814 3.148840 2.885746 11 H 1.098330 2.168796 3.451187 3.902900 3.454484 12 H 3.927136 3.466727 2.172696 1.081790 2.122424 13 H 3.467209 3.927130 3.477159 2.122377 1.081825 14 H 2.156017 2.803699 3.452999 3.006799 2.115642 15 H 2.163438 3.445417 3.879636 3.321009 2.154203 16 H 2.802363 2.156171 1.111205 2.115425 3.005750 6 7 8 9 10 6 C 0.000000 7 H 3.880488 0.000000 8 H 2.729196 2.459739 0.000000 9 H 3.451429 2.530294 1.759253 0.000000 10 H 2.168725 3.761610 3.075427 2.515945 0.000000 11 H 2.161153 4.299534 2.515836 2.492122 1.759292 12 H 3.477317 2.432185 3.775912 4.306988 4.117725 13 H 2.173004 4.237794 4.116786 4.980891 3.777348 14 H 1.111184 4.214579 2.592940 3.776679 3.069446 15 H 1.099241 4.891759 3.762188 4.299399 2.458556 16 H 3.451368 1.767373 3.069855 2.428825 2.591250 11 12 13 14 15 11 H 0.000000 12 H 4.980646 0.000000 13 H 4.307140 2.519125 0.000000 14 H 2.427638 3.959304 2.593743 0.000000 15 H 2.530360 4.237620 2.433004 1.767326 0.000000 16 H 3.775729 2.593979 3.958261 4.204001 4.211438 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 0.690238 -1.187365 0.323158 2 6 0 -0.689228 -1.187892 -0.323671 3 6 0 -1.458601 0.048477 0.128370 4 6 0 -0.663205 1.309999 -0.002465 5 6 0 0.661771 1.310786 0.001979 6 6 0 1.458729 0.049934 -0.127526 7 1 0 -2.410308 0.120142 -0.417013 8 1 0 -0.594086 -1.202320 -1.418386 9 1 0 -1.244123 -2.095007 -0.048885 10 1 0 0.595147 -1.202883 1.417804 11 1 0 1.246137 -2.093610 0.047429 12 1 0 -1.259723 2.210744 0.053154 13 1 0 1.257116 2.212319 -0.054119 14 1 0 1.726758 -0.066920 -1.199550 15 1 0 2.409382 0.122487 0.419583 16 1 0 -1.724529 -0.068582 1.200917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7256525 4.6804304 2.5986413 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 147.2416947816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000015 0.007815 0.001961 Ang= 0.92 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) = -0.352889125318E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9998 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 -0.002951113 -0.004536005 -0.001412631 2 6 0.002955581 -0.003685752 -0.002881284 3 6 0.005353251 0.002728928 -0.002810461 4 6 0.008452627 0.008740371 -0.013825469 5 6 -0.008507629 -0.006443893 0.015028474 6 6 -0.005315726 -0.000641219 0.003921920 7 1 0.004048816 0.000690390 0.001163162 8 1 0.001901600 -0.001917741 0.003602511 9 1 0.001720885 -0.003049726 -0.002903198 10 1 -0.001901704 0.001869824 -0.003666747 11 1 -0.001723447 -0.004129873 -0.000872843 12 1 0.001408569 0.002988657 0.004201035 13 1 -0.001401241 0.005112740 0.000065722 14 1 -0.001453761 -0.000567324 0.002196725 15 1 -0.004051975 0.001381311 -0.000079211 16 1 0.001465265 0.001459311 -0.001727705 ------------------------------------------------------------------- Cartesian Forces: Max 0.015028474 RMS 0.004606962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018769233 RMS 0.003559863 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.61D-02 DEPred=-2.21D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.38D+00 DXNew= 8.4853D-01 4.1291D+00 Trust test= 1.18D+00 RLast= 1.38D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00798 0.01018 0.01045 0.01939 Eigenvalues --- 0.03198 0.03234 0.04048 0.04504 0.05050 Eigenvalues --- 0.05395 0.05866 0.06150 0.07232 0.07918 Eigenvalues --- 0.07922 0.09219 0.09464 0.09473 0.11753 Eigenvalues --- 0.12117 0.15099 0.15846 0.18087 0.18109 Eigenvalues --- 0.21985 0.25989 0.27591 0.29663 0.29925 Eigenvalues --- 0.30258 0.31378 0.31385 0.31390 0.31413 Eigenvalues --- 0.31461 0.31467 0.31469 0.31472 0.31555 Eigenvalues --- 0.33585 0.49662 RFO step: Lambda=-4.75525872D-03 EMin= 4.99571024D-03 Quartic linear search produced a step of 0.07745. Iteration 1 RMS(Cart)= 0.02839230 RMS(Int)= 0.00169922 Iteration 2 RMS(Cart)= 0.00071668 RMS(Int)= 0.00155457 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00155457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87916 0.01272 -0.00214 0.03194 0.02911 2.90827 R2 2.88120 0.01183 -0.00190 0.02990 0.02760 2.90880 R3 2.07658 0.00451 -0.00211 0.01591 0.01380 2.09038 R4 2.07554 0.00447 -0.00206 0.01585 0.01379 2.08934 R5 2.88137 0.01174 -0.00188 0.02974 0.02747 2.90884 R6 2.07669 0.00447 -0.00211 0.01580 0.01370 2.09039 R7 2.07550 0.00447 -0.00207 0.01583 0.01377 2.08926 R8 2.82905 0.00705 -0.00297 0.03224 0.02969 2.85874 R9 2.07726 0.00417 -0.00146 0.01643 0.01496 2.09222 R10 2.09987 0.00187 -0.00015 0.00930 0.00916 2.10903 R11 2.50386 0.01877 -0.00555 0.04182 0.03704 2.54089 R12 2.04429 0.00389 -0.00389 0.01353 0.00964 2.05392 R13 2.82933 0.00694 -0.00291 0.03182 0.02932 2.85865 R14 2.04435 0.00386 -0.00390 0.01341 0.00952 2.05387 R15 2.09983 0.00188 -0.00016 0.00932 0.00916 2.10899 R16 2.07726 0.00418 -0.00147 0.01645 0.01497 2.09224 A1 1.90832 0.00142 -0.00163 0.01591 0.01356 1.92188 A2 1.92256 -0.00096 0.00092 -0.00791 -0.00658 1.91598 A3 1.92985 0.00033 0.00035 0.00289 0.00316 1.93301 A4 1.92787 -0.00021 0.00035 -0.01178 -0.01161 1.91626 A5 1.91801 -0.00057 0.00055 0.00507 0.00613 1.92414 A6 1.85691 -0.00005 -0.00048 -0.00491 -0.00548 1.85143 A7 1.90786 0.00146 -0.00169 0.01627 0.01386 1.92171 A8 1.92254 -0.00097 0.00093 -0.00789 -0.00655 1.91599 A9 1.92998 0.00032 0.00035 0.00284 0.00310 1.93307 A10 1.92800 -0.00023 0.00038 -0.01196 -0.01175 1.91625 A11 1.91836 -0.00060 0.00058 0.00482 0.00591 1.92427 A12 1.85681 -0.00004 -0.00048 -0.00483 -0.00541 1.85140 A13 1.97065 -0.00152 0.00228 -0.00721 -0.00561 1.96504 A14 1.92052 0.00134 -0.00091 -0.00045 -0.00145 1.91907 A15 1.89810 0.00081 -0.00096 0.01159 0.01100 1.90910 A16 1.94088 0.00026 -0.00045 -0.00554 -0.00593 1.93495 A17 1.87577 -0.00013 0.00091 0.00798 0.00921 1.88498 A18 1.85309 -0.00075 -0.00100 -0.00558 -0.00665 1.84643 A19 2.13117 0.00081 0.00505 0.01121 0.01148 2.14265 A20 1.98687 0.00198 0.00346 0.01620 0.01336 2.00024 A21 2.15406 -0.00249 0.00959 -0.01801 -0.01476 2.13930 A22 2.13117 0.00083 0.00497 0.01132 0.01154 2.14271 A23 2.15392 -0.00247 0.00959 -0.01797 -0.01469 2.13923 A24 1.98709 0.00194 0.00350 0.01592 0.01316 2.00024 A25 1.97093 -0.00151 0.00225 -0.00717 -0.00560 1.96533 A26 1.89802 0.00083 -0.00095 0.01171 0.01114 1.90916 A27 1.92021 0.00136 -0.00093 -0.00028 -0.00130 1.91891 A28 1.87591 -0.00015 0.00090 0.00780 0.00902 1.88493 A29 1.94089 0.00024 -0.00042 -0.00574 -0.00609 1.93480 A30 1.85304 -0.00074 -0.00099 -0.00554 -0.00660 1.84644 D1 -1.07251 -0.00023 -0.00611 0.01046 0.00530 -1.06721 D2 1.04898 -0.00019 -0.00613 0.00111 -0.00458 1.04440 D3 3.09643 -0.00064 -0.00594 -0.00793 -0.01334 3.08309 D4 1.04913 -0.00019 -0.00613 0.00108 -0.00462 1.04451 D5 -3.11256 -0.00016 -0.00614 -0.00827 -0.01449 -3.12706 D6 -1.06511 -0.00060 -0.00596 -0.01731 -0.02325 -1.08837 D7 3.09664 -0.00065 -0.00595 -0.00803 -0.01345 3.08319 D8 -1.06505 -0.00061 -0.00596 -0.01738 -0.02333 -1.08838 D9 0.98240 -0.00106 -0.00578 -0.02642 -0.03209 0.95031 D10 0.84943 -0.00137 -0.00334 -0.03228 -0.03538 0.81405 D11 -1.23117 -0.00079 -0.00523 -0.04546 -0.05073 -1.28189 D12 3.02929 -0.00112 -0.00294 -0.04533 -0.04843 2.98086 D13 -1.26900 -0.00095 -0.00365 -0.02528 -0.02851 -1.29751 D14 2.93359 -0.00038 -0.00554 -0.03846 -0.04385 2.88974 D15 0.91086 -0.00071 -0.00325 -0.03833 -0.04155 0.86931 D16 2.97064 -0.00041 -0.00360 -0.01530 -0.01857 2.95207 D17 0.89004 0.00016 -0.00549 -0.02848 -0.03391 0.85612 D18 -1.13270 -0.00017 -0.00320 -0.02836 -0.03161 -1.16431 D19 0.85113 -0.00136 -0.00339 -0.03269 -0.03584 0.81529 D20 3.03100 -0.00111 -0.00300 -0.04565 -0.04880 2.98221 D21 -1.22917 -0.00080 -0.00529 -0.04599 -0.05132 -1.28050 D22 -1.26705 -0.00096 -0.00370 -0.02584 -0.02912 -1.29617 D23 0.91282 -0.00071 -0.00330 -0.03880 -0.04207 0.87075 D24 2.93583 -0.00040 -0.00560 -0.03914 -0.04459 2.89123 D25 2.97241 -0.00041 -0.00368 -0.01570 -0.01905 2.95337 D26 -1.13090 -0.00016 -0.00328 -0.02866 -0.03200 -1.16290 D27 0.89211 0.00015 -0.00558 -0.02900 -0.03452 0.85758 D28 -0.42751 0.00190 0.02622 0.05889 0.08475 -0.34275 D29 2.86848 0.00008 -0.01765 -0.00445 -0.02273 2.84575 D30 -2.59626 0.00107 0.02605 0.06925 0.09538 -2.50088 D31 0.69972 -0.00075 -0.01783 0.00591 -0.01210 0.68762 D32 1.66567 0.00190 0.02696 0.07427 0.10123 1.76690 D33 -1.32153 0.00008 -0.01692 0.01093 -0.00626 -1.32779 D34 0.20988 -0.00148 -0.03876 -0.06879 -0.10857 0.10132 D35 -3.10050 0.00092 0.00669 0.00323 0.00933 -3.09116 D36 -3.10104 0.00095 0.00669 0.00405 0.01015 -3.09089 D37 -0.12823 0.00335 0.05214 0.07607 0.12805 -0.00018 D38 -0.42555 0.00188 0.02623 0.05827 0.08413 -0.34142 D39 1.66780 0.00189 0.02696 0.07370 0.10065 1.76845 D40 -2.59411 0.00104 0.02608 0.06852 0.09468 -2.49944 D41 2.86997 0.00008 -0.01763 -0.00437 -0.02263 2.84734 D42 -1.31987 0.00009 -0.01690 0.01106 -0.00611 -1.32598 D43 0.70141 -0.00076 -0.01778 0.00588 -0.01208 0.68932 Item Value Threshold Converged? Maximum Force 0.018769 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.112658 0.001800 NO RMS Displacement 0.028185 0.001200 NO Predicted change in Energy=-2.643363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535513 2.711315 -1.993831 2 6 0 0.003365 2.702211 -1.977872 3 6 0 0.541788 4.142615 -2.046889 4 6 0 -0.162308 5.072920 -1.083932 5 6 0 -1.367122 4.796636 -0.554789 6 6 0 -2.073079 3.476330 -0.771078 7 1 0 1.634827 4.146266 -1.870679 8 1 0 0.365221 2.210861 -1.055222 9 1 0 0.400406 2.104514 -2.818969 10 1 0 -1.897367 3.189258 -2.923492 11 1 0 -1.933301 1.679783 -2.004956 12 1 0 0.362691 6.004443 -0.889074 13 1 0 -1.890625 5.487650 0.100735 14 1 0 -1.932019 2.855630 0.145634 15 1 0 -3.165825 3.625046 -0.869085 16 1 0 0.399190 4.542292 -3.079116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538988 0.000000 3 C 2.523215 1.539294 0.000000 4 C 2.879372 2.539062 1.512780 0.000000 5 C 2.539244 2.879239 2.509590 1.344583 0.000000 6 C 1.539269 2.523337 2.984821 2.509586 1.512734 7 H 3.482141 2.181388 1.107157 2.169643 3.341593 8 H 2.178126 1.106185 2.178589 2.910411 3.152408 9 H 2.190170 1.105589 2.184022 3.484026 3.936774 10 H 1.106181 2.178117 2.761666 3.153187 2.911284 11 H 1.105630 2.190152 3.491900 3.936760 3.484008 12 H 3.958327 3.495616 2.199776 1.086889 2.136071 13 H 3.495904 3.958090 3.512555 2.136005 1.086861 14 H 2.180678 2.877243 3.547282 3.091939 2.139440 15 H 2.181255 3.482068 3.924473 3.341199 2.169501 16 H 2.876352 2.180669 1.116051 2.139534 3.091404 6 7 8 9 10 6 C 0.000000 7 H 3.925111 0.000000 8 H 2.761784 2.454111 0.000000 9 H 3.491971 2.567450 1.767300 0.000000 10 H 2.178571 3.807975 3.093056 2.543100 0.000000 11 H 2.183935 4.339712 2.543077 2.507828 1.767347 12 H 3.512585 2.456562 3.797219 4.351479 4.143909 13 H 2.199717 4.256124 4.142755 5.021863 3.798499 14 H 1.116032 4.295771 2.671160 3.846200 3.087401 15 H 1.107165 4.931644 3.808260 4.339593 2.453464 16 H 3.546185 1.773120 3.087535 2.451621 2.670036 11 12 13 14 15 11 H 0.000000 12 H 5.021897 0.000000 13 H 4.351506 2.514802 0.000000 14 H 2.451052 4.031295 2.632728 0.000000 15 H 2.567755 4.255861 2.456822 1.773113 0.000000 16 H 3.845555 2.633534 4.030932 4.321849 4.293590 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 0.698648 -1.196150 0.322389 2 6 0 -0.698564 -1.196042 -0.322811 3 6 0 -1.487312 0.048260 0.123303 4 6 0 -0.671882 1.318761 0.026325 5 6 0 0.671661 1.318860 -0.026546 6 6 0 1.487356 0.048519 -0.122679 7 1 0 -2.421957 0.133783 -0.463996 8 1 0 -0.602000 -1.203141 -1.424750 9 1 0 -1.252472 -2.115512 -0.058070 10 1 0 0.602079 -1.204180 1.424318 11 1 0 1.252722 -2.115340 0.056850 12 1 0 -1.256661 2.234648 0.048986 13 1 0 1.256190 2.234851 -0.050065 14 1 0 1.807768 -0.076036 -1.184446 15 1 0 2.421240 0.134255 0.465815 16 1 0 -1.806354 -0.076574 1.185470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6629234 4.5383165 2.5363825 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 146.2238770482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000006 0.002428 0.000215 Ang= -0.28 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) = -0.556247647188E-02 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9997 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 0.001872353 0.000591262 0.001934844 2 6 -0.001867973 0.001951804 -0.000595744 3 6 -0.003293812 0.002758971 0.001986168 4 6 -0.006873484 -0.006817435 -0.002844813 5 6 0.006906235 -0.006217784 -0.003996807 6 6 0.003267797 0.003198557 0.001141711 7 1 -0.001077795 0.000338104 0.001001701 8 1 -0.000072046 0.000187781 0.000179349 9 1 -0.000850417 0.000743464 0.000249831 10 1 0.000073195 0.000253842 0.000050971 11 1 0.000854896 0.000641606 0.000459684 12 1 -0.001085621 -0.000129398 0.000420351 13 1 0.001068845 0.000283287 -0.000342674 14 1 -0.000480234 0.001775245 -0.001927251 15 1 0.001068585 0.001010953 -0.000285109 16 1 0.000489475 -0.000570258 0.002567790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006906235 RMS 0.002450963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011264487 RMS 0.001938999 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.03D-03 DEPred=-2.64D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.4270D+00 1.0455D+00 Trust test= 7.69D-01 RLast= 3.48D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00754 0.00985 0.01029 0.01831 Eigenvalues --- 0.03152 0.03214 0.04074 0.04407 0.05044 Eigenvalues --- 0.05370 0.05828 0.06096 0.07342 0.08054 Eigenvalues --- 0.08059 0.09274 0.09382 0.09449 0.11797 Eigenvalues --- 0.12181 0.14957 0.15986 0.18349 0.18395 Eigenvalues --- 0.21971 0.26291 0.27592 0.29717 0.29992 Eigenvalues --- 0.30261 0.31284 0.31385 0.31390 0.31418 Eigenvalues --- 0.31461 0.31467 0.31469 0.31471 0.31786 Eigenvalues --- 0.36510 0.64975 RFO step: Lambda=-7.73975123D-04 EMin= 4.81272253D-03 Quartic linear search produced a step of -0.13690. Iteration 1 RMS(Cart)= 0.01356386 RMS(Int)= 0.00017249 Iteration 2 RMS(Cart)= 0.00020855 RMS(Int)= 0.00005423 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90827 -0.00379 -0.00398 0.00048 -0.00350 2.90477 R2 2.90880 -0.00296 -0.00378 0.00191 -0.00185 2.90694 R3 2.09038 0.00004 -0.00189 0.00408 0.00219 2.09257 R4 2.08934 -0.00091 -0.00189 0.00150 -0.00039 2.08895 R5 2.90884 -0.00298 -0.00376 0.00181 -0.00194 2.90691 R6 2.09039 0.00004 -0.00188 0.00405 0.00217 2.09256 R7 2.08926 -0.00090 -0.00188 0.00152 -0.00036 2.08890 R8 2.85874 -0.00814 -0.00406 -0.01675 -0.02083 2.83791 R9 2.09222 -0.00090 -0.00205 0.00182 -0.00023 2.09200 R10 2.10903 -0.00264 -0.00125 -0.00459 -0.00584 2.10319 R11 2.54089 -0.01126 -0.00507 -0.00963 -0.01472 2.52618 R12 2.05392 -0.00056 -0.00132 0.00090 -0.00042 2.05350 R13 2.85865 -0.00810 -0.00401 -0.01675 -0.02077 2.83788 R14 2.05387 -0.00054 -0.00130 0.00091 -0.00039 2.05348 R15 2.10899 -0.00263 -0.00125 -0.00456 -0.00582 2.10318 R16 2.09224 -0.00089 -0.00205 0.00185 -0.00020 2.09204 A1 1.92188 -0.00104 -0.00186 0.00550 0.00363 1.92551 A2 1.91598 0.00016 0.00090 -0.00361 -0.00271 1.91326 A3 1.93301 0.00020 -0.00043 -0.00116 -0.00157 1.93144 A4 1.91626 0.00017 0.00159 -0.00473 -0.00315 1.91311 A5 1.92414 0.00047 -0.00084 0.00219 0.00138 1.92552 A6 1.85143 0.00009 0.00075 0.00151 0.00226 1.85368 A7 1.92171 -0.00103 -0.00190 0.00563 0.00373 1.92544 A8 1.91599 0.00016 0.00090 -0.00360 -0.00271 1.91328 A9 1.93307 0.00019 -0.00042 -0.00118 -0.00158 1.93149 A10 1.91625 0.00017 0.00161 -0.00478 -0.00318 1.91307 A11 1.92427 0.00046 -0.00081 0.00206 0.00128 1.92555 A12 1.85140 0.00009 0.00074 0.00156 0.00229 1.85369 A13 1.96504 -0.00096 0.00077 -0.00377 -0.00310 1.96194 A14 1.91907 0.00072 0.00020 0.00056 0.00073 1.91980 A15 1.90910 0.00046 -0.00151 0.00919 0.00772 1.91682 A16 1.93495 -0.00027 0.00081 -0.00978 -0.00894 1.92601 A17 1.88498 0.00007 -0.00126 0.00299 0.00176 1.88674 A18 1.84643 0.00005 0.00091 0.00151 0.00239 1.84882 A19 2.14265 0.00185 -0.00157 0.00984 0.00834 2.15099 A20 2.00024 0.00013 -0.00183 0.00466 0.00306 2.00329 A21 2.13930 -0.00196 0.00202 -0.01292 -0.01067 2.12863 A22 2.14271 0.00186 -0.00158 0.00986 0.00835 2.15105 A23 2.13923 -0.00196 0.00201 -0.01286 -0.01063 2.12860 A24 2.00024 0.00012 -0.00180 0.00459 0.00301 2.00326 A25 1.96533 -0.00098 0.00077 -0.00386 -0.00319 1.96214 A26 1.90916 0.00046 -0.00153 0.00918 0.00769 1.91686 A27 1.91891 0.00072 0.00018 0.00068 0.00083 1.91974 A28 1.88493 0.00007 -0.00123 0.00295 0.00175 1.88668 A29 1.93480 -0.00026 0.00083 -0.00978 -0.00892 1.92588 A30 1.84644 0.00005 0.00090 0.00151 0.00239 1.84883 D1 -1.06721 0.00032 -0.00073 0.01074 0.01004 -1.05717 D2 1.04440 -0.00002 0.00063 0.00609 0.00673 1.05113 D3 3.08309 0.00030 0.00183 0.00511 0.00695 3.09005 D4 1.04451 -0.00002 0.00063 0.00605 0.00670 1.05121 D5 -3.12706 -0.00037 0.00198 0.00140 0.00338 -3.12368 D6 -1.08837 -0.00004 0.00318 0.00042 0.00360 -1.08476 D7 3.08319 0.00030 0.00184 0.00503 0.00688 3.09008 D8 -1.08838 -0.00004 0.00319 0.00038 0.00357 -1.08481 D9 0.95031 0.00028 0.00439 -0.00061 0.00379 0.95411 D10 0.81405 -0.00018 0.00484 -0.02265 -0.01781 0.79624 D11 -1.28189 0.00005 0.00694 -0.03018 -0.02323 -1.30512 D12 2.98086 -0.00068 0.00663 -0.03765 -0.03104 2.94982 D13 -1.29751 0.00017 0.00390 -0.01864 -0.01473 -1.31224 D14 2.88974 0.00040 0.00600 -0.02616 -0.02015 2.86959 D15 0.86931 -0.00033 0.00569 -0.03363 -0.02796 0.84135 D16 2.95207 -0.00031 0.00254 -0.01896 -0.01641 2.93565 D17 0.85612 -0.00009 0.00464 -0.02648 -0.02183 0.83429 D18 -1.16431 -0.00082 0.00433 -0.03395 -0.02964 -1.19395 D19 0.81529 -0.00017 0.00491 -0.02299 -0.01808 0.79721 D20 2.98221 -0.00068 0.00668 -0.03801 -0.03135 2.95085 D21 -1.28050 0.00005 0.00703 -0.03061 -0.02358 -1.30408 D22 -1.29617 0.00017 0.00399 -0.01904 -0.01505 -1.31122 D23 0.87075 -0.00033 0.00576 -0.03407 -0.02832 0.84243 D24 2.89123 0.00040 0.00610 -0.02667 -0.02055 2.87069 D25 2.95337 -0.00031 0.00261 -0.01931 -0.01670 2.93666 D26 -1.16290 -0.00082 0.00438 -0.03434 -0.02998 -1.19287 D27 0.85758 -0.00009 0.00473 -0.02694 -0.02220 0.83538 D28 -0.34275 0.00042 -0.01160 0.04491 0.03328 -0.30947 D29 2.84575 0.00008 0.00311 0.00821 0.01132 2.85706 D30 -2.50088 0.00040 -0.01306 0.05431 0.04123 -2.45965 D31 0.68762 0.00006 0.00166 0.01761 0.01926 0.70688 D32 1.76690 0.00045 -0.01386 0.05608 0.04220 1.80910 D33 -1.32779 0.00011 0.00086 0.01938 0.02023 -1.30756 D34 0.10132 -0.00062 0.01486 -0.05621 -0.04143 0.05989 D35 -3.09116 -0.00018 -0.00128 -0.01590 -0.01722 -3.10838 D36 -3.09089 -0.00019 -0.00139 -0.01608 -0.01750 -3.10839 D37 -0.00018 0.00025 -0.01753 0.02423 0.00671 0.00652 D38 -0.34142 0.00042 -0.01152 0.04450 0.03296 -0.30846 D39 1.76845 0.00044 -0.01378 0.05559 0.04178 1.81023 D40 -2.49944 0.00039 -0.01296 0.05381 0.04083 -2.45861 D41 2.84734 0.00008 0.00310 0.00763 0.01072 2.85806 D42 -1.32598 0.00010 0.00084 0.01872 0.01954 -1.30643 D43 0.68932 0.00005 0.00165 0.01694 0.01859 0.70791 Item Value Threshold Converged? Maximum Force 0.011264 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.044742 0.001800 NO RMS Displacement 0.013620 0.001200 NO Predicted change in Energy=-4.656486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534674 2.708812 -1.988628 2 6 0 0.002447 2.705072 -1.982941 3 6 0 0.540372 4.144750 -2.048027 4 6 0 -0.171762 5.065481 -1.099133 5 6 0 -1.357701 4.779920 -0.552301 6 6 0 -2.071603 3.476534 -0.768530 7 1 0 1.628983 4.151581 -1.847002 8 1 0 0.369714 2.212385 -1.061765 9 1 0 0.394252 2.110195 -2.828230 10 1 0 -1.901938 3.184947 -2.918476 11 1 0 -1.927246 1.675467 -1.995252 12 1 0 0.340558 6.003774 -0.904253 13 1 0 -1.868747 5.474948 0.108445 14 1 0 -1.949836 2.859184 0.149467 15 1 0 -3.159951 3.647299 -0.877702 16 1 0 0.417461 4.547421 -3.078283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537136 0.000000 3 C 2.524136 1.538270 0.000000 4 C 2.864021 2.526459 1.501759 0.000000 5 C 2.526627 2.863866 2.498663 1.336795 0.000000 6 C 1.538287 2.524208 2.984298 2.498689 1.501741 7 H 3.479995 2.180937 1.107037 2.153417 3.315319 8 H 2.175365 1.107335 2.176206 2.904264 3.136200 9 H 2.187242 1.105397 2.183915 3.470427 3.921304 10 H 1.107341 2.175359 2.764739 3.136866 2.904981 11 H 1.105422 2.187224 3.491315 3.921345 3.470463 12 H 3.943240 3.487022 2.191829 1.086666 2.122681 13 H 3.487238 3.943028 3.496233 2.122655 1.086654 14 H 2.183213 2.895223 3.561291 3.096497 2.128927 15 H 2.180926 3.479957 3.912736 3.315048 2.153328 16 H 2.894593 2.183178 1.112960 2.128992 3.096101 6 7 8 9 10 6 C 0.000000 7 H 3.913199 0.000000 8 H 2.764794 2.441891 0.000000 9 H 3.491373 2.579656 1.769588 0.000000 10 H 2.176252 3.814425 3.090899 2.536873 0.000000 11 H 2.183924 4.335882 2.536869 2.504434 1.769608 12 H 3.496267 2.445288 3.794771 4.343331 4.126944 13 H 2.191779 4.220093 4.126065 5.006674 3.795715 14 H 1.112954 4.296989 2.695504 3.862953 3.085561 15 H 1.107060 4.911998 3.814628 4.335851 2.441541 16 H 3.560506 1.772153 3.085615 2.450130 2.694715 11 12 13 14 15 11 H 0.000000 12 H 5.006741 0.000000 13 H 4.343388 2.487216 0.000000 14 H 2.449799 4.030468 2.617342 0.000000 15 H 2.580039 4.219863 2.445403 1.772168 0.000000 16 H 3.862477 2.617878 4.030172 4.344262 4.295423 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 0.699020 -1.193286 0.319594 2 6 0 -0.698776 -1.193268 -0.319901 3 6 0 -1.487335 0.052180 0.119767 4 6 0 -0.667571 1.307711 0.036646 5 6 0 0.667203 1.307872 -0.036832 6 6 0 1.487372 0.052584 -0.119309 7 1 0 -2.407140 0.151976 -0.488123 8 1 0 -0.603024 -1.202242 -1.423052 9 1 0 -1.250990 -2.112211 -0.050632 10 1 0 0.603255 -1.202998 1.422743 11 1 0 1.251432 -2.111967 0.049734 12 1 0 -1.242213 2.229571 0.065029 13 1 0 1.241566 2.229876 -0.065676 14 1 0 1.829439 -0.068413 -1.171458 15 1 0 2.406602 0.152728 0.489433 16 1 0 -1.828403 -0.069081 1.172215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7057517 4.5490440 2.5505286 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 146.4631566702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000810 -0.000026 Ang= 0.09 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) = -0.608139981176E-02 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9997 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 0.000810323 0.000030603 0.000566540 2 6 -0.000813011 0.000481546 -0.000290428 3 6 -0.000374661 -0.000174749 -0.000698217 4 6 0.000061841 -0.000642121 -0.000890767 5 6 -0.000048984 -0.001091714 -0.000034038 6 6 0.000360379 -0.000681628 0.000249513 7 1 -0.000098586 -0.000248166 0.000244793 8 1 -0.000030266 0.000130730 -0.000243996 9 1 -0.000615916 0.000641738 0.000260659 10 1 0.000030770 -0.000125676 0.000253187 11 1 0.000616871 0.000590820 0.000377929 12 1 -0.000054794 0.000938197 0.000167184 13 1 0.000051448 0.000677153 0.000681805 14 1 -0.000406652 0.000148595 -0.000996470 15 1 0.000102402 0.000053424 -0.000341745 16 1 0.000408837 -0.000728751 0.000694050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091714 RMS 0.000500515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580098 RMS 0.000374326 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -5.19D-04 DEPred=-4.66D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.7583D+00 4.7755D-01 Trust test= 1.11D+00 RLast= 1.59D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00584 0.00977 0.01008 0.01870 Eigenvalues --- 0.03134 0.03226 0.04104 0.04410 0.05049 Eigenvalues --- 0.05363 0.05807 0.06063 0.07377 0.08082 Eigenvalues --- 0.08083 0.09289 0.09434 0.09711 0.11772 Eigenvalues --- 0.12191 0.14439 0.15996 0.18441 0.18491 Eigenvalues --- 0.21973 0.27584 0.28753 0.29562 0.30196 Eigenvalues --- 0.30254 0.31156 0.31385 0.31390 0.31420 Eigenvalues --- 0.31466 0.31469 0.31470 0.31599 0.32854 Eigenvalues --- 0.35653 0.65386 RFO step: Lambda=-1.42569368D-04 EMin= 4.73732596D-03 Quartic linear search produced a step of 0.17288. Iteration 1 RMS(Cart)= 0.01128368 RMS(Int)= 0.00009313 Iteration 2 RMS(Cart)= 0.00009899 RMS(Int)= 0.00004951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90477 -0.00158 -0.00061 -0.00573 -0.00636 2.89841 R2 2.90694 -0.00110 -0.00032 -0.00390 -0.00420 2.90274 R3 2.09257 -0.00028 0.00038 -0.00009 0.00029 2.09286 R4 2.08895 -0.00077 -0.00007 -0.00198 -0.00205 2.08690 R5 2.90691 -0.00109 -0.00033 -0.00384 -0.00416 2.90275 R6 2.09256 -0.00027 0.00038 -0.00007 0.00031 2.09287 R7 2.08890 -0.00076 -0.00006 -0.00194 -0.00200 2.08689 R8 2.83791 -0.00010 -0.00360 0.00211 -0.00149 2.83642 R9 2.09200 -0.00005 -0.00004 0.00093 0.00089 2.09289 R10 2.10319 -0.00095 -0.00101 -0.00288 -0.00389 2.09930 R11 2.52618 0.00031 -0.00254 0.00346 0.00091 2.52708 R12 2.05350 0.00081 -0.00007 0.00410 0.00403 2.05753 R13 2.83788 -0.00008 -0.00359 0.00215 -0.00145 2.83643 R14 2.05348 0.00082 -0.00007 0.00413 0.00407 2.05754 R15 2.10318 -0.00095 -0.00101 -0.00287 -0.00387 2.09930 R16 2.09204 -0.00006 -0.00003 0.00092 0.00088 2.09292 A1 1.92551 0.00040 0.00063 0.00537 0.00599 1.93150 A2 1.91326 -0.00016 -0.00047 -0.00012 -0.00059 1.91267 A3 1.93144 -0.00019 -0.00027 -0.00433 -0.00459 1.92685 A4 1.91311 -0.00002 -0.00055 -0.00099 -0.00156 1.91155 A5 1.92552 -0.00023 0.00024 -0.00207 -0.00180 1.92372 A6 1.85368 0.00019 0.00039 0.00198 0.00236 1.85604 A7 1.92544 0.00039 0.00064 0.00542 0.00605 1.93149 A8 1.91328 -0.00016 -0.00047 -0.00015 -0.00062 1.91265 A9 1.93149 -0.00019 -0.00027 -0.00437 -0.00463 1.92686 A10 1.91307 -0.00002 -0.00055 -0.00096 -0.00154 1.91153 A11 1.92555 -0.00023 0.00022 -0.00207 -0.00182 1.92374 A12 1.85369 0.00019 0.00040 0.00198 0.00237 1.85606 A13 1.96194 -0.00016 -0.00054 -0.00087 -0.00155 1.96039 A14 1.91980 -0.00003 0.00013 -0.00408 -0.00398 1.91583 A15 1.91682 -0.00029 0.00133 -0.00099 0.00042 1.91725 A16 1.92601 0.00015 -0.00155 -0.00076 -0.00228 1.92373 A17 1.88674 0.00031 0.00030 0.00662 0.00696 1.89370 A18 1.84882 0.00003 0.00041 0.00033 0.00072 1.84955 A19 2.15099 -0.00017 0.00144 0.00107 0.00235 2.15334 A20 2.00329 0.00050 0.00053 0.00400 0.00455 2.00784 A21 2.12863 -0.00033 -0.00185 -0.00485 -0.00668 2.12195 A22 2.15105 -0.00017 0.00144 0.00109 0.00237 2.15342 A23 2.12860 -0.00033 -0.00184 -0.00485 -0.00667 2.12193 A24 2.00326 0.00050 0.00052 0.00398 0.00452 2.00778 A25 1.96214 -0.00016 -0.00055 -0.00094 -0.00163 1.96050 A26 1.91686 -0.00029 0.00133 -0.00104 0.00037 1.91723 A27 1.91974 -0.00003 0.00014 -0.00408 -0.00396 1.91579 A28 1.88668 0.00032 0.00030 0.00669 0.00703 1.89371 A29 1.92588 0.00016 -0.00154 -0.00071 -0.00222 1.92366 A30 1.84883 0.00003 0.00041 0.00033 0.00073 1.84956 D1 -1.05717 -0.00022 0.00174 0.00401 0.00580 -1.05137 D2 1.05113 -0.00010 0.00116 0.00616 0.00735 1.05848 D3 3.09005 -0.00008 0.00120 0.00590 0.00714 3.09718 D4 1.05121 -0.00010 0.00116 0.00612 0.00730 1.05851 D5 -3.12368 0.00002 0.00058 0.00827 0.00885 -3.11483 D6 -1.08476 0.00004 0.00062 0.00801 0.00863 -1.07613 D7 3.09008 -0.00008 0.00119 0.00590 0.00712 3.09720 D8 -1.08481 0.00004 0.00062 0.00805 0.00867 -1.07614 D9 0.95411 0.00007 0.00066 0.00780 0.00846 0.96256 D10 0.79624 -0.00009 -0.00308 -0.01091 -0.01400 0.78224 D11 -1.30512 -0.00019 -0.00402 -0.01806 -0.02209 -1.32721 D12 2.94982 -0.00003 -0.00537 -0.01549 -0.02089 2.92893 D13 -1.31224 -0.00013 -0.00255 -0.01354 -0.01607 -1.32830 D14 2.86959 -0.00022 -0.00348 -0.02068 -0.02416 2.84543 D15 0.84135 -0.00007 -0.00483 -0.01811 -0.02296 0.81839 D16 2.93565 -0.00021 -0.00284 -0.01415 -0.01697 2.91868 D17 0.83429 -0.00031 -0.00377 -0.02129 -0.02506 0.80924 D18 -1.19395 -0.00015 -0.00512 -0.01872 -0.02386 -1.21781 D19 0.79721 -0.00009 -0.00313 -0.01124 -0.01437 0.78283 D20 2.95085 -0.00003 -0.00542 -0.01583 -0.02129 2.92956 D21 -1.30408 -0.00019 -0.00408 -0.01838 -0.02247 -1.32655 D22 -1.31122 -0.00013 -0.00260 -0.01387 -0.01646 -1.32768 D23 0.84243 -0.00007 -0.00490 -0.01847 -0.02338 0.81906 D24 2.87069 -0.00022 -0.00355 -0.02101 -0.02456 2.84613 D25 2.93666 -0.00022 -0.00289 -0.01450 -0.01737 2.91930 D26 -1.19287 -0.00016 -0.00518 -0.01909 -0.02428 -1.21716 D27 0.83538 -0.00031 -0.00384 -0.02163 -0.02547 0.80991 D28 -0.30947 0.00022 0.00575 0.02230 0.02801 -0.28146 D29 2.85706 0.00019 0.00196 0.01257 0.01441 2.87147 D30 -2.45965 0.00026 0.00713 0.02876 0.03591 -2.42374 D31 0.70688 0.00024 0.00333 0.01903 0.02230 0.72919 D32 1.80910 -0.00003 0.00729 0.02503 0.03233 1.84142 D33 -1.30756 -0.00005 0.00350 0.01530 0.01872 -1.28884 D34 0.05989 -0.00013 -0.00716 -0.02759 -0.03481 0.02508 D35 -3.10838 -0.00010 -0.00298 -0.01719 -0.02026 -3.12864 D36 -3.10839 -0.00009 -0.00303 -0.01705 -0.02018 -3.12857 D37 0.00652 -0.00006 0.00116 -0.00665 -0.00563 0.00090 D38 -0.30846 0.00022 0.00570 0.02194 0.02760 -0.28086 D39 1.81023 -0.00003 0.00722 0.02461 0.03184 1.84207 D40 -2.45861 0.00026 0.00706 0.02842 0.03549 -2.42312 D41 2.85806 0.00019 0.00185 0.01234 0.01408 2.87214 D42 -1.30643 -0.00006 0.00338 0.01501 0.01831 -1.28812 D43 0.70791 0.00024 0.00321 0.01881 0.02197 0.72988 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.036220 0.001800 NO RMS Displacement 0.011282 0.001200 NO Predicted change in Energy=-8.651492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533037 2.708515 -1.983342 2 6 0 0.000732 2.709228 -1.986247 3 6 0 0.542061 4.145345 -2.049832 4 6 0 -0.176373 5.067601 -1.108451 5 6 0 -1.353164 4.773539 -0.545424 6 6 0 -2.073213 3.475309 -0.766903 7 1 0 1.628012 4.146296 -1.832368 8 1 0 0.373976 2.213285 -1.069034 9 1 0 0.384354 2.118671 -2.836915 10 1 0 -1.906310 3.179716 -2.913494 11 1 0 -1.917503 1.673263 -1.983493 12 1 0 0.326147 6.014498 -0.917811 13 1 0 -1.854512 5.470039 0.124677 14 1 0 -1.968517 2.853622 0.147783 15 1 0 -3.158953 3.655975 -0.889958 16 1 0 0.436628 4.542869 -3.081802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533772 0.000000 3 C 2.524863 1.536070 0.000000 4 C 2.858541 2.522660 1.500968 0.000000 5 C 2.522753 2.858388 2.499950 1.337276 0.000000 6 C 1.536062 2.524862 2.989066 2.500010 1.500975 7 H 3.475951 2.176438 1.107511 2.151433 3.307123 8 H 2.172074 1.107497 2.173263 2.907156 3.132423 9 H 2.180113 1.104337 2.179857 3.463840 3.913850 10 H 1.107495 2.172086 2.769995 3.132885 2.907576 11 H 1.104338 2.180104 3.487843 3.913919 3.463847 12 H 3.939727 3.488877 2.195866 1.088800 2.121023 13 H 3.488997 3.939544 3.496694 2.121016 1.088806 14 H 2.179999 2.907383 3.577858 3.113134 2.131966 15 H 2.176412 3.475886 3.909258 3.306994 2.151402 16 H 2.907069 2.180020 1.110902 2.131955 3.112841 6 7 8 9 10 6 C 0.000000 7 H 3.909540 0.000000 8 H 2.769967 2.427306 0.000000 9 H 3.487843 2.582065 1.770441 0.000000 10 H 2.173266 3.820280 3.087997 2.525633 0.000000 11 H 2.179841 4.325437 2.525615 2.495048 1.770432 12 H 3.496739 2.453864 3.804521 4.343250 4.123422 13 H 2.195835 4.208359 4.122808 5.001521 3.805094 14 H 1.110904 4.304303 2.716238 3.870992 3.079225 15 H 1.107527 4.903425 3.820341 4.325387 2.427062 16 H 3.577394 1.771369 3.079305 2.437096 2.715856 11 12 13 14 15 11 H 0.000000 12 H 5.001597 0.000000 13 H 4.343254 2.477598 0.000000 14 H 2.436840 4.048718 2.619002 0.000000 15 H 2.582279 4.208246 2.453952 1.771389 0.000000 16 H 3.870770 2.619305 4.048515 4.366750 4.303367 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 0.698759 -1.190787 0.316851 2 6 0 -0.697895 -1.191166 -0.317036 3 6 0 -1.490051 0.051650 0.115871 4 6 0 -0.667642 1.305239 0.044715 5 6 0 0.666633 1.305700 -0.044815 6 6 0 1.490039 0.052736 -0.115596 7 1 0 -2.398281 0.153625 -0.509668 8 1 0 -0.604785 -1.204875 -1.420527 9 1 0 -1.246136 -2.108902 -0.039996 10 1 0 0.605677 -1.204999 1.420337 11 1 0 1.247646 -2.108031 0.039454 12 1 0 -1.236892 2.232616 0.082296 13 1 0 1.235203 2.233487 -0.082745 14 1 0 1.850739 -0.073596 -1.158689 15 1 0 2.397857 0.155450 0.510447 16 1 0 -1.850088 -0.075008 1.159152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7207641 4.5442929 2.5514416 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 146.5028646023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000813 -0.000121 Ang= 0.09 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) = -0.616631990553E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9997 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 -0.000415936 -0.000305367 -0.000612441 2 6 0.000421160 -0.000677028 0.000093364 3 6 0.000032333 0.000709996 -0.000206426 4 6 0.000149172 0.000079336 0.000668144 5 6 -0.000152458 0.000593748 -0.000308820 6 6 -0.000038983 0.000240970 0.000703895 7 1 0.000034033 0.000119646 0.000117141 8 1 0.000069231 -0.000079381 -0.000174134 9 1 0.000025573 -0.000014238 -0.000156733 10 1 -0.000067512 -0.000187206 0.000034157 11 1 -0.000026223 -0.000137386 0.000076905 12 1 -0.000055473 -0.000119224 -0.000284581 13 1 0.000054478 -0.000300391 0.000061544 14 1 -0.000172389 0.000001010 -0.000104532 15 1 -0.000030188 0.000162605 0.000034697 16 1 0.000173181 -0.000087089 0.000057821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709996 RMS 0.000281454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816694 RMS 0.000169898 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.49D-05 DEPred=-8.65D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.7583D+00 4.1901D-01 Trust test= 9.82D-01 RLast= 1.40D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00423 0.00469 0.00970 0.01091 0.01994 Eigenvalues --- 0.03119 0.03277 0.04121 0.04421 0.05044 Eigenvalues --- 0.05360 0.05805 0.06043 0.07396 0.08131 Eigenvalues --- 0.08136 0.09280 0.09439 0.09719 0.11746 Eigenvalues --- 0.12213 0.15098 0.15999 0.18586 0.18740 Eigenvalues --- 0.21976 0.27578 0.28969 0.29674 0.30251 Eigenvalues --- 0.30355 0.31058 0.31385 0.31390 0.31433 Eigenvalues --- 0.31466 0.31469 0.31470 0.31620 0.33229 Eigenvalues --- 0.38295 0.66409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.72455471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01306 -0.01306 Iteration 1 RMS(Cart)= 0.00533675 RMS(Int)= 0.00001399 Iteration 2 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89841 0.00071 -0.00008 0.00200 0.00191 2.90032 R2 2.90274 0.00082 -0.00005 0.00250 0.00244 2.90518 R3 2.09286 -0.00009 0.00000 -0.00038 -0.00038 2.09249 R4 2.08690 0.00014 -0.00003 -0.00001 -0.00004 2.08686 R5 2.90275 0.00081 -0.00005 0.00248 0.00242 2.90517 R6 2.09287 -0.00009 0.00000 -0.00038 -0.00037 2.09249 R7 2.08689 0.00014 -0.00003 0.00000 -0.00003 2.08686 R8 2.83642 0.00019 -0.00002 -0.00083 -0.00085 2.83557 R9 2.09289 0.00006 0.00001 0.00007 0.00008 2.09298 R10 2.09930 -0.00010 -0.00005 -0.00110 -0.00115 2.09815 R11 2.52708 0.00003 0.00001 -0.00105 -0.00103 2.52605 R12 2.05753 -0.00018 0.00005 -0.00035 -0.00030 2.05724 R13 2.83643 0.00018 -0.00002 -0.00085 -0.00087 2.83556 R14 2.05754 -0.00018 0.00005 -0.00034 -0.00029 2.05725 R15 2.09930 -0.00010 -0.00005 -0.00110 -0.00115 2.09815 R16 2.09292 0.00005 0.00001 0.00006 0.00007 2.09299 A1 1.93150 -0.00016 0.00008 0.00205 0.00212 1.93361 A2 1.91267 0.00007 -0.00001 0.00010 0.00010 1.91277 A3 1.92685 0.00005 -0.00006 -0.00089 -0.00094 1.92591 A4 1.91155 -0.00001 -0.00002 -0.00037 -0.00039 1.91116 A5 1.92372 0.00010 -0.00002 -0.00060 -0.00062 1.92311 A6 1.85604 -0.00005 0.00003 -0.00041 -0.00038 1.85567 A7 1.93149 -0.00016 0.00008 0.00203 0.00210 1.93359 A8 1.91265 0.00007 -0.00001 0.00011 0.00011 1.91276 A9 1.92686 0.00006 -0.00006 -0.00088 -0.00094 1.92592 A10 1.91153 -0.00001 -0.00002 -0.00036 -0.00038 1.91115 A11 1.92374 0.00010 -0.00002 -0.00060 -0.00062 1.92311 A12 1.85606 -0.00005 0.00003 -0.00041 -0.00038 1.85568 A13 1.96039 0.00009 -0.00002 0.00164 0.00161 1.96201 A14 1.91583 0.00006 -0.00005 -0.00050 -0.00054 1.91528 A15 1.91725 -0.00003 0.00001 0.00033 0.00033 1.91758 A16 1.92373 -0.00014 -0.00003 -0.00247 -0.00250 1.92123 A17 1.89370 0.00005 0.00009 0.00161 0.00170 1.89540 A18 1.84955 -0.00003 0.00001 -0.00073 -0.00072 1.84883 A19 2.15334 0.00008 0.00003 0.00091 0.00093 2.15428 A20 2.00784 -0.00021 0.00006 -0.00090 -0.00084 2.00700 A21 2.12195 0.00013 -0.00009 -0.00003 -0.00012 2.12183 A22 2.15342 0.00008 0.00003 0.00087 0.00090 2.15432 A23 2.12193 0.00013 -0.00009 -0.00002 -0.00010 2.12182 A24 2.00778 -0.00021 0.00006 -0.00088 -0.00082 2.00696 A25 1.96050 0.00009 -0.00002 0.00160 0.00157 1.96207 A26 1.91723 -0.00003 0.00000 0.00034 0.00035 1.91757 A27 1.91579 0.00006 -0.00005 -0.00047 -0.00052 1.91527 A28 1.89371 0.00005 0.00009 0.00161 0.00170 1.89541 A29 1.92366 -0.00014 -0.00003 -0.00246 -0.00248 1.92118 A30 1.84956 -0.00003 0.00001 -0.00073 -0.00072 1.84883 D1 -1.05137 0.00018 0.00008 0.00963 0.00971 -1.04166 D2 1.05848 0.00011 0.00010 0.01056 0.01065 1.06913 D3 3.09718 0.00012 0.00009 0.00961 0.00971 3.10689 D4 1.05851 0.00011 0.00010 0.01055 0.01064 1.06915 D5 -3.11483 0.00004 0.00012 0.01147 0.01159 -3.10325 D6 -1.07613 0.00005 0.00011 0.01053 0.01064 -1.06548 D7 3.09720 0.00012 0.00009 0.00960 0.00969 3.10689 D8 -1.07614 0.00005 0.00011 0.01052 0.01064 -1.06551 D9 0.96256 0.00006 0.00011 0.00958 0.00969 0.97226 D10 0.78224 0.00000 -0.00018 -0.00677 -0.00695 0.77529 D11 -1.32721 -0.00010 -0.00029 -0.01011 -0.01040 -1.33761 D12 2.92893 -0.00008 -0.00027 -0.00915 -0.00943 2.91950 D13 -1.32830 0.00002 -0.00021 -0.00797 -0.00818 -1.33648 D14 2.84543 -0.00008 -0.00032 -0.01131 -0.01162 2.83381 D15 0.81839 -0.00006 -0.00030 -0.01035 -0.01065 0.80774 D16 2.91868 0.00003 -0.00022 -0.00691 -0.00713 2.91155 D17 0.80924 -0.00006 -0.00033 -0.01025 -0.01058 0.79866 D18 -1.21781 -0.00005 -0.00031 -0.00929 -0.00961 -1.22742 D19 0.78283 0.00000 -0.00019 -0.00697 -0.00717 0.77567 D20 2.92956 -0.00008 -0.00028 -0.00937 -0.00965 2.91991 D21 -1.32655 -0.00010 -0.00029 -0.01034 -0.01064 -1.33719 D22 -1.32768 0.00002 -0.00021 -0.00818 -0.00840 -1.33607 D23 0.81906 -0.00006 -0.00031 -0.01058 -0.01088 0.80817 D24 2.84613 -0.00008 -0.00032 -0.01155 -0.01187 2.83426 D25 2.91930 0.00003 -0.00023 -0.00712 -0.00735 2.91194 D26 -1.21716 -0.00005 -0.00032 -0.00952 -0.00984 -1.22700 D27 0.80991 -0.00007 -0.00033 -0.01049 -0.01083 0.79909 D28 -0.28146 -0.00006 0.00037 0.00332 0.00368 -0.27778 D29 2.87147 0.00004 0.00019 0.00600 0.00619 2.87766 D30 -2.42374 -0.00009 0.00047 0.00459 0.00506 -2.41868 D31 0.72919 0.00001 0.00029 0.00728 0.00757 0.73676 D32 1.84142 -0.00001 0.00042 0.00590 0.00632 1.84775 D33 -1.28884 0.00009 0.00024 0.00859 0.00883 -1.28000 D34 0.02508 0.00005 -0.00045 -0.00146 -0.00191 0.02317 D35 -3.12864 -0.00005 -0.00026 -0.00418 -0.00445 -3.13309 D36 -3.12857 -0.00006 -0.00026 -0.00432 -0.00458 -3.13315 D37 0.00090 -0.00016 -0.00007 -0.00704 -0.00712 -0.00622 D38 -0.28086 -0.00005 0.00036 0.00312 0.00348 -0.27738 D39 1.84207 -0.00001 0.00042 0.00569 0.00610 1.84817 D40 -2.42312 -0.00009 0.00046 0.00438 0.00485 -2.41827 D41 2.87214 0.00004 0.00018 0.00567 0.00586 2.87799 D42 -1.28812 0.00009 0.00024 0.00825 0.00848 -1.27964 D43 0.72988 0.00001 0.00029 0.00694 0.00723 0.73710 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.017499 0.001800 NO RMS Displacement 0.005335 0.001200 NO Predicted change in Energy=-1.274002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533537 2.705420 -1.981356 2 6 0 0.001219 2.709065 -1.989973 3 6 0 0.543072 4.146568 -2.048543 4 6 0 -0.176699 5.068093 -1.108185 5 6 0 -1.352890 4.774063 -0.545190 6 6 0 -2.074181 3.477032 -0.766541 7 1 0 1.627865 4.146783 -1.825158 8 1 0 0.378860 2.208586 -1.077274 9 1 0 0.381800 2.123219 -2.845231 10 1 0 -1.911205 3.170456 -2.912599 11 1 0 -1.915015 1.669101 -1.975133 12 1 0 0.323985 6.016323 -0.920250 13 1 0 -1.852513 5.469199 0.127361 14 1 0 -1.975908 2.856483 0.148891 15 1 0 -3.158791 3.662019 -0.893408 16 1 0 0.444267 4.545359 -3.080025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534784 0.000000 3 C 2.528582 1.537352 0.000000 4 C 2.861059 2.524722 1.500517 0.000000 5 C 2.524776 2.860984 2.499699 1.336729 0.000000 6 C 1.537354 2.528605 2.990288 2.499727 1.500515 7 H 3.477986 2.177195 1.107555 2.149259 3.304044 8 H 2.172895 1.107299 2.173960 2.913139 3.140660 9 H 2.180310 1.104321 2.180518 3.464323 3.914884 10 H 1.107296 2.172898 2.779004 3.140931 2.913400 11 H 1.104319 2.180297 3.490762 3.914906 3.464319 12 H 3.941879 3.490908 2.194772 1.088643 2.120328 13 H 3.490975 3.941797 3.496103 2.120333 1.088651 14 H 2.180932 2.916419 3.583056 3.115865 2.132373 15 H 2.177192 3.477965 3.908058 3.303944 2.149227 16 H 2.916189 2.180937 1.110295 2.132371 3.115682 6 7 8 9 10 6 C 0.000000 7 H 3.908246 0.000000 8 H 2.779015 2.424036 0.000000 9 H 3.490789 2.586124 1.770020 0.000000 10 H 2.173964 3.828937 3.088367 2.521728 0.000000 11 H 2.180514 4.325899 2.521717 2.497729 1.770007 12 H 3.496116 2.452374 3.811368 4.343403 4.130918 13 H 2.194750 4.204064 4.130590 5.002403 3.811695 14 H 1.110295 4.306846 2.732798 3.880880 3.078228 15 H 1.107563 4.900534 3.829002 4.325887 2.423889 16 H 3.582753 1.770441 3.078279 2.434295 2.732515 11 12 13 14 15 11 H 0.000000 12 H 5.002422 0.000000 13 H 4.343401 2.476687 0.000000 14 H 2.434144 4.051810 2.615717 0.000000 15 H 2.586277 4.203950 2.452393 1.770449 0.000000 16 H 3.880703 2.615880 4.051667 4.374409 4.306230 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 0.700239 -1.192873 0.314146 2 6 0 -0.699999 -1.192952 -0.314260 3 6 0 -1.490718 0.053629 0.114984 4 6 0 -0.667009 1.305882 0.044852 5 6 0 0.666701 1.306013 -0.044935 6 6 0 1.490727 0.053957 -0.114810 7 1 0 -2.395572 0.157923 -0.515127 8 1 0 -0.611722 -1.212810 -1.417856 9 1 0 -1.248293 -2.108500 -0.030237 10 1 0 0.611974 -1.213015 1.417735 11 1 0 1.248712 -2.108247 0.029913 12 1 0 -1.235599 2.233330 0.085945 13 1 0 1.235101 2.233581 -0.086164 14 1 0 1.857257 -0.071132 -1.155369 15 1 0 2.395334 0.158505 0.515628 16 1 0 -1.856844 -0.071571 1.155671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7153963 4.5410762 2.5471650 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 146.4628818919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000097 0.000129 Ang= 0.02 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) = -0.618126843517E-02 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 0.9997 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 0.000029837 0.000184708 -0.000085479 2 6 -0.000029094 0.000034573 0.000200121 3 6 -0.000073886 -0.000173468 -0.000096822 4 6 0.000359354 0.000285097 0.000210532 5 6 -0.000363154 0.000340679 0.000114614 6 6 0.000072744 -0.000180106 -0.000086877 7 1 0.000122441 -0.000027541 0.000051935 8 1 -0.000015176 -0.000011659 -0.000097566 9 1 0.000006134 0.000030410 -0.000153486 10 1 0.000015765 -0.000085365 0.000045398 11 1 -0.000007583 -0.000109996 0.000112707 12 1 0.000075436 -0.000033893 -0.000126251 13 1 -0.000072255 -0.000124467 0.000043743 14 1 -0.000002402 -0.000119191 0.000040751 15 1 -0.000121022 0.000024867 -0.000051436 16 1 0.000002858 -0.000034649 -0.000121883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363154 RMS 0.000134860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521281 RMS 0.000092437 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.49D-05 DEPred=-1.27D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 1.7583D+00 1.7170D-01 Trust test= 1.17D+00 RLast= 5.72D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00467 0.00970 0.01055 0.01901 Eigenvalues --- 0.03110 0.03263 0.04112 0.04445 0.05041 Eigenvalues --- 0.05341 0.05797 0.06017 0.07431 0.08151 Eigenvalues --- 0.08155 0.09297 0.09460 0.09769 0.11716 Eigenvalues --- 0.12227 0.14902 0.15999 0.18634 0.18704 Eigenvalues --- 0.21976 0.27579 0.29585 0.30238 0.30249 Eigenvalues --- 0.30850 0.31015 0.31385 0.31390 0.31444 Eigenvalues --- 0.31467 0.31469 0.31470 0.32278 0.33774 Eigenvalues --- 0.40606 0.66260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.42627810D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21599 -0.19656 -0.01942 Iteration 1 RMS(Cart)= 0.00254467 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 -0.00007 0.00029 -0.00045 -0.00017 2.90016 R2 2.90518 -0.00006 0.00045 -0.00047 -0.00003 2.90515 R3 2.09249 -0.00008 -0.00008 -0.00029 -0.00037 2.09212 R4 2.08686 0.00011 -0.00005 0.00036 0.00031 2.08717 R5 2.90517 -0.00006 0.00044 -0.00047 -0.00003 2.90515 R6 2.09249 -0.00008 -0.00007 -0.00030 -0.00037 2.09212 R7 2.08686 0.00010 -0.00005 0.00035 0.00031 2.08717 R8 2.83557 0.00028 -0.00021 0.00056 0.00035 2.83592 R9 2.09298 0.00013 0.00004 0.00037 0.00041 2.09338 R10 2.09815 0.00010 -0.00032 0.00031 -0.00001 2.09814 R11 2.52605 0.00052 -0.00021 0.00074 0.00054 2.52659 R12 2.05724 -0.00002 0.00001 -0.00012 -0.00010 2.05713 R13 2.83556 0.00029 -0.00022 0.00057 0.00035 2.83592 R14 2.05725 -0.00002 0.00002 -0.00013 -0.00011 2.05714 R15 2.09815 0.00010 -0.00032 0.00031 -0.00001 2.09814 R16 2.09299 0.00013 0.00003 0.00037 0.00040 2.09339 A1 1.93361 0.00007 0.00057 0.00060 0.00116 1.93478 A2 1.91277 -0.00002 0.00001 0.00022 0.00023 1.91300 A3 1.92591 -0.00003 -0.00029 -0.00060 -0.00089 1.92502 A4 1.91116 -0.00001 -0.00011 0.00045 0.00034 1.91150 A5 1.92311 -0.00005 -0.00017 -0.00095 -0.00112 1.92199 A6 1.85567 0.00003 -0.00004 0.00028 0.00024 1.85591 A7 1.93359 0.00007 0.00057 0.00061 0.00117 1.93476 A8 1.91276 -0.00002 0.00001 0.00022 0.00023 1.91299 A9 1.92592 -0.00003 -0.00029 -0.00061 -0.00090 1.92503 A10 1.91115 -0.00001 -0.00011 0.00045 0.00034 1.91149 A11 1.92311 -0.00005 -0.00017 -0.00095 -0.00112 1.92200 A12 1.85568 0.00003 -0.00004 0.00027 0.00024 1.85592 A13 1.96201 0.00009 0.00032 0.00079 0.00110 1.96311 A14 1.91528 -0.00005 -0.00019 -0.00041 -0.00060 1.91468 A15 1.91758 -0.00007 0.00008 -0.00063 -0.00055 1.91703 A16 1.92123 -0.00002 -0.00058 -0.00010 -0.00068 1.92055 A17 1.89540 0.00002 0.00050 0.00015 0.00065 1.89606 A18 1.84883 0.00003 -0.00014 0.00016 0.00001 1.84885 A19 2.15428 -0.00014 0.00025 -0.00046 -0.00022 2.15406 A20 2.00700 -0.00008 -0.00009 -0.00078 -0.00087 2.00613 A21 2.12183 0.00022 -0.00016 0.00122 0.00106 2.12289 A22 2.15432 -0.00014 0.00024 -0.00047 -0.00024 2.15408 A23 2.12182 0.00021 -0.00015 0.00121 0.00106 2.12288 A24 2.00696 -0.00008 -0.00009 -0.00076 -0.00085 2.00611 A25 1.96207 0.00009 0.00031 0.00078 0.00108 1.96315 A26 1.91757 -0.00007 0.00008 -0.00063 -0.00054 1.91703 A27 1.91527 -0.00005 -0.00019 -0.00040 -0.00059 1.91467 A28 1.89541 0.00002 0.00050 0.00015 0.00066 1.89606 A29 1.92118 -0.00002 -0.00058 -0.00009 -0.00066 1.92052 A30 1.84883 0.00002 -0.00014 0.00015 0.00001 1.84885 D1 -1.04166 -0.00001 0.00221 0.00219 0.00440 -1.03726 D2 1.06913 0.00002 0.00244 0.00329 0.00573 1.07486 D3 3.10689 0.00002 0.00224 0.00339 0.00563 3.11252 D4 1.06915 0.00002 0.00244 0.00328 0.00572 1.07488 D5 -3.10325 0.00004 0.00267 0.00438 0.00705 -3.09619 D6 -1.06548 0.00005 0.00247 0.00449 0.00695 -1.05853 D7 3.10689 0.00003 0.00223 0.00340 0.00563 3.11253 D8 -1.06551 0.00005 0.00247 0.00450 0.00697 -1.05854 D9 0.97226 0.00006 0.00226 0.00461 0.00687 0.97912 D10 0.77529 0.00001 -0.00177 -0.00095 -0.00273 0.77256 D11 -1.33761 -0.00003 -0.00268 -0.00123 -0.00390 -1.34151 D12 2.91950 0.00001 -0.00244 -0.00082 -0.00326 2.91624 D13 -1.33648 -0.00001 -0.00208 -0.00191 -0.00398 -1.34046 D14 2.83381 -0.00004 -0.00298 -0.00218 -0.00516 2.82865 D15 0.80774 0.00000 -0.00275 -0.00177 -0.00452 0.80322 D16 2.91155 -0.00001 -0.00187 -0.00196 -0.00383 2.90772 D17 0.79866 -0.00004 -0.00277 -0.00224 -0.00501 0.79365 D18 -1.22742 0.00000 -0.00254 -0.00183 -0.00437 -1.23178 D19 0.77567 0.00001 -0.00183 -0.00106 -0.00289 0.77277 D20 2.91991 0.00001 -0.00250 -0.00094 -0.00344 2.91648 D21 -1.33719 -0.00003 -0.00273 -0.00135 -0.00408 -1.34127 D22 -1.33607 -0.00001 -0.00213 -0.00202 -0.00416 -1.34023 D23 0.80817 -0.00001 -0.00280 -0.00190 -0.00470 0.80347 D24 2.83426 -0.00004 -0.00304 -0.00231 -0.00535 2.82891 D25 2.91194 -0.00001 -0.00193 -0.00207 -0.00400 2.90795 D26 -1.22700 -0.00001 -0.00260 -0.00194 -0.00454 -1.23154 D27 0.79909 -0.00004 -0.00283 -0.00235 -0.00519 0.79390 D28 -0.27778 -0.00002 0.00134 -0.00092 0.00041 -0.27736 D29 2.87766 0.00002 0.00162 0.00059 0.00221 2.87986 D30 -2.41868 -0.00001 0.00179 -0.00088 0.00091 -2.41777 D31 0.73676 0.00003 0.00207 0.00063 0.00270 0.73946 D32 1.84775 -0.00004 0.00199 -0.00110 0.00090 1.84864 D33 -1.28000 0.00000 0.00227 0.00042 0.00269 -1.27732 D34 0.02317 0.00005 -0.00109 0.00208 0.00099 0.02416 D35 -3.13309 0.00000 -0.00135 0.00029 -0.00107 -3.13416 D36 -3.13315 0.00000 -0.00138 0.00045 -0.00094 -3.13408 D37 -0.00622 -0.00005 -0.00165 -0.00134 -0.00299 -0.00921 D38 -0.27738 -0.00002 0.00129 -0.00104 0.00024 -0.27714 D39 1.84817 -0.00004 0.00194 -0.00122 0.00071 1.84889 D40 -2.41827 -0.00001 0.00174 -0.00100 0.00074 -2.41753 D41 2.87799 0.00002 0.00154 0.00063 0.00216 2.88015 D42 -1.27964 0.00000 0.00219 0.00045 0.00263 -1.27700 D43 0.73710 0.00003 0.00199 0.00067 0.00265 0.73976 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.009843 0.001800 NO RMS Displacement 0.002544 0.001200 NO Predicted change in Energy=-2.732032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533494 2.704493 -1.980286 2 6 0 0.001154 2.709409 -1.991373 3 6 0 0.543424 4.146832 -2.047604 4 6 0 -0.176311 5.068779 -1.107334 5 6 0 -1.353341 4.775200 -0.545184 6 6 0 -2.074510 3.477933 -0.766817 7 1 0 1.628044 4.145914 -1.822320 8 1 0 0.380850 2.206123 -1.081312 9 1 0 0.379946 2.126550 -2.849670 10 1 0 -1.913220 3.165830 -2.912300 11 1 0 -1.913211 1.667386 -1.969924 12 1 0 0.324818 6.016983 -0.920777 13 1 0 -1.853394 5.469193 0.128132 14 1 0 -1.978218 2.857511 0.148902 15 1 0 -3.158976 3.663714 -0.895577 16 1 0 0.446769 4.545920 -3.079169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534697 0.000000 3 C 2.529518 1.537337 0.000000 4 C 2.862488 2.525796 1.500703 0.000000 5 C 2.525826 2.862448 2.499965 1.337012 0.000000 6 C 1.537339 2.529535 2.990220 2.499980 1.500702 7 H 3.478214 2.176901 1.107769 2.149088 3.303896 8 H 2.172842 1.107102 2.174052 2.916488 3.145633 9 H 2.179702 1.104482 2.179811 3.464371 3.915390 10 H 1.107101 2.172845 2.783013 3.145786 2.916637 11 H 1.104483 2.179693 3.491237 3.915399 3.464367 12 H 3.943155 3.491559 2.194309 1.088589 2.121158 13 H 3.491608 3.943103 3.496742 2.121159 1.088593 14 H 2.180513 2.919011 3.584085 3.116842 2.133016 15 H 2.176899 3.478202 3.907472 3.303837 2.149068 16 H 2.918876 2.180515 1.110288 2.133012 3.116736 6 7 8 9 10 6 C 0.000000 7 H 3.907581 0.000000 8 H 2.783019 2.422266 0.000000 9 H 3.491255 2.586702 1.770147 0.000000 10 H 2.174056 3.832645 3.088091 2.518459 0.000000 11 H 2.179808 4.324970 2.518448 2.498670 1.770143 12 H 3.496749 2.451953 3.814651 4.342711 4.135704 13 H 2.194298 4.204252 4.135484 5.002837 3.814877 14 H 1.110287 4.307066 2.739148 3.884156 3.077376 15 H 1.107773 4.899687 3.832680 4.324965 2.422183 16 H 3.583910 1.770617 3.077405 2.431149 2.738985 11 12 13 14 15 11 H 0.000000 12 H 5.002847 0.000000 13 H 4.342713 2.478889 0.000000 14 H 2.431059 4.053449 2.614746 0.000000 15 H 2.586789 4.204204 2.451995 1.770619 0.000000 16 H 3.884055 2.614872 4.053389 4.376268 4.306710 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 0.700784 -1.193519 0.312715 2 6 0 -0.700659 -1.193557 -0.312785 3 6 0 -1.490717 0.054083 0.114540 4 6 0 -0.667108 1.306626 0.044428 5 6 0 0.666945 1.306697 -0.044460 6 6 0 1.490724 0.054259 -0.114437 7 1 0 -2.394643 0.158291 -0.517292 8 1 0 -0.614948 -1.217145 -1.416312 9 1 0 -1.248993 -2.107838 -0.024165 10 1 0 0.615082 -1.217278 1.416238 11 1 0 1.249213 -2.107703 0.023964 12 1 0 -1.236548 2.233443 0.086559 13 1 0 1.236275 2.233579 -0.086759 14 1 0 1.858881 -0.070617 -1.154439 15 1 0 2.394508 0.158597 0.517582 16 1 0 -1.858643 -0.070859 1.154617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126171 4.5406056 2.5453196 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 146.4462481595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000086 0.000025 Ang= 0.01 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) = -0.618459477582E-02 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9997 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 0.000031770 0.000131226 0.000021197 2 6 -0.000032129 0.000092319 0.000096662 3 6 -0.000037639 -0.000152202 0.000019308 4 6 -0.000048357 0.000096818 0.000095365 5 6 0.000049723 0.000133370 0.000030466 6 6 0.000036265 -0.000070430 -0.000138890 7 1 0.000055369 -0.000010493 0.000016001 8 1 -0.000010654 -0.000011649 -0.000018995 9 1 0.000022266 -0.000017339 -0.000093368 10 1 0.000011182 -0.000021523 0.000001131 11 1 -0.000023007 -0.000086658 0.000038797 12 1 0.000019295 -0.000039706 -0.000015747 13 1 -0.000019624 -0.000035027 -0.000026618 14 1 0.000028153 -0.000042773 0.000064534 15 1 -0.000055188 0.000005934 -0.000017452 16 1 -0.000027424 0.000028133 -0.000072391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152202 RMS 0.000060425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092986 RMS 0.000031352 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.33D-06 DEPred=-2.73D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.7583D+00 8.1407D-02 Trust test= 1.22D+00 RLast= 2.71D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00313 0.00467 0.00929 0.00971 0.01903 Eigenvalues --- 0.03108 0.03305 0.04107 0.04447 0.05038 Eigenvalues --- 0.05339 0.05795 0.06021 0.07460 0.08161 Eigenvalues --- 0.08166 0.09306 0.09471 0.09809 0.11799 Eigenvalues --- 0.12234 0.14360 0.15999 0.18631 0.18652 Eigenvalues --- 0.21976 0.27580 0.29587 0.29846 0.30249 Eigenvalues --- 0.30634 0.31059 0.31378 0.31385 0.31390 Eigenvalues --- 0.31466 0.31469 0.31470 0.31691 0.33601 Eigenvalues --- 0.41482 0.67588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.02136471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37919 -0.43074 0.03061 0.02094 Iteration 1 RMS(Cart)= 0.00099938 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90016 -0.00006 -0.00003 -0.00011 -0.00013 2.90002 R2 2.90515 -0.00008 -0.00005 -0.00015 -0.00020 2.90495 R3 2.09212 -0.00001 -0.00013 0.00001 -0.00011 2.09200 R4 2.08717 0.00009 0.00016 0.00023 0.00039 2.08756 R5 2.90515 -0.00008 -0.00005 -0.00015 -0.00020 2.90495 R6 2.09212 -0.00001 -0.00013 0.00001 -0.00011 2.09201 R7 2.08717 0.00009 0.00016 0.00023 0.00039 2.08756 R8 2.83592 0.00009 0.00021 0.00011 0.00032 2.83624 R9 2.09338 0.00006 0.00013 0.00011 0.00024 2.09362 R10 2.09814 0.00008 0.00014 0.00014 0.00027 2.09841 R11 2.52659 -0.00001 0.00024 -0.00039 -0.00015 2.52643 R12 2.05713 -0.00003 -0.00011 -0.00004 -0.00015 2.05698 R13 2.83592 0.00009 0.00021 0.00011 0.00032 2.83624 R14 2.05714 -0.00003 -0.00011 -0.00004 -0.00016 2.05699 R15 2.09814 0.00008 0.00014 0.00014 0.00027 2.09841 R16 2.09339 0.00006 0.00013 0.00011 0.00024 2.09363 A1 1.93478 0.00001 0.00021 0.00016 0.00037 1.93514 A2 1.91300 0.00000 0.00009 -0.00006 0.00004 1.91304 A3 1.92502 -0.00001 -0.00019 -0.00012 -0.00031 1.92470 A4 1.91150 0.00000 0.00018 0.00008 0.00026 1.91176 A5 1.92199 -0.00001 -0.00035 -0.00011 -0.00047 1.92152 A6 1.85591 0.00001 0.00006 0.00005 0.00011 1.85602 A7 1.93476 0.00001 0.00021 0.00016 0.00037 1.93513 A8 1.91299 0.00000 0.00010 -0.00005 0.00004 1.91304 A9 1.92503 -0.00001 -0.00019 -0.00013 -0.00032 1.92471 A10 1.91149 0.00000 0.00018 0.00008 0.00027 1.91176 A11 1.92200 -0.00001 -0.00035 -0.00012 -0.00047 1.92153 A12 1.85592 0.00001 0.00006 0.00005 0.00011 1.85602 A13 1.96311 0.00003 0.00037 0.00019 0.00056 1.96368 A14 1.91468 -0.00002 -0.00012 -0.00002 -0.00013 1.91455 A15 1.91703 -0.00001 -0.00023 -0.00001 -0.00025 1.91679 A16 1.92055 0.00000 -0.00008 0.00002 -0.00006 1.92049 A17 1.89606 -0.00002 0.00001 -0.00027 -0.00026 1.89580 A18 1.84885 0.00001 0.00003 0.00007 0.00010 1.84894 A19 2.15406 -0.00004 -0.00018 -0.00002 -0.00020 2.15386 A20 2.00613 -0.00002 -0.00038 0.00008 -0.00030 2.00583 A21 2.12289 0.00006 0.00055 -0.00006 0.00049 2.12338 A22 2.15408 -0.00004 -0.00019 -0.00003 -0.00021 2.15387 A23 2.12288 0.00005 0.00055 -0.00006 0.00049 2.12338 A24 2.00611 -0.00002 -0.00037 0.00009 -0.00029 2.00582 A25 1.96315 0.00003 0.00036 0.00019 0.00056 1.96370 A26 1.91703 -0.00001 -0.00023 -0.00001 -0.00024 1.91679 A27 1.91467 -0.00002 -0.00012 -0.00002 -0.00013 1.91454 A28 1.89606 -0.00002 0.00001 -0.00028 -0.00026 1.89580 A29 1.92052 0.00000 -0.00008 0.00003 -0.00004 1.92048 A30 1.84885 0.00001 0.00003 0.00007 0.00010 1.84894 D1 -1.03726 0.00001 0.00105 0.00072 0.00176 -1.03550 D2 1.07486 0.00001 0.00147 0.00089 0.00236 1.07722 D3 3.11252 0.00002 0.00149 0.00085 0.00233 3.11485 D4 1.07488 0.00001 0.00147 0.00088 0.00235 1.07723 D5 -3.09619 0.00002 0.00189 0.00106 0.00295 -3.09324 D6 -1.05853 0.00002 0.00191 0.00101 0.00292 -1.05561 D7 3.11253 0.00002 0.00149 0.00084 0.00233 3.11485 D8 -1.05854 0.00002 0.00191 0.00101 0.00293 -1.05562 D9 0.97912 0.00002 0.00193 0.00097 0.00290 0.98202 D10 0.77256 0.00000 -0.00038 -0.00045 -0.00084 0.77172 D11 -1.34151 0.00000 -0.00048 -0.00022 -0.00070 -1.34222 D12 2.91624 0.00000 -0.00031 -0.00029 -0.00060 2.91564 D13 -1.34046 0.00000 -0.00075 -0.00054 -0.00129 -1.34176 D14 2.82865 0.00000 -0.00085 -0.00031 -0.00116 2.82749 D15 0.80322 0.00000 -0.00068 -0.00038 -0.00106 0.80216 D16 2.90772 -0.00001 -0.00073 -0.00058 -0.00131 2.90641 D17 0.79365 0.00000 -0.00083 -0.00035 -0.00117 0.79247 D18 -1.23178 0.00000 -0.00066 -0.00042 -0.00108 -1.23286 D19 0.77277 0.00000 -0.00043 -0.00047 -0.00090 0.77187 D20 2.91648 0.00000 -0.00036 -0.00032 -0.00068 2.91579 D21 -1.34127 0.00000 -0.00053 -0.00025 -0.00078 -1.34205 D22 -1.34023 0.00000 -0.00080 -0.00057 -0.00137 -1.34160 D23 0.80347 0.00000 -0.00073 -0.00042 -0.00115 0.80232 D24 2.82891 0.00000 -0.00090 -0.00035 -0.00125 2.82766 D25 2.90795 -0.00001 -0.00077 -0.00061 -0.00138 2.90656 D26 -1.23154 0.00000 -0.00071 -0.00046 -0.00116 -1.23270 D27 0.79390 0.00000 -0.00087 -0.00039 -0.00126 0.79264 D28 -0.27736 -0.00001 -0.00062 0.00011 -0.00050 -0.27787 D29 2.87986 -0.00001 0.00022 -0.00011 0.00010 2.87997 D30 -2.41777 0.00000 -0.00067 -0.00002 -0.00068 -2.41845 D31 0.73946 0.00000 0.00017 -0.00024 -0.00008 0.73938 D32 1.84864 -0.00001 -0.00066 0.00004 -0.00063 1.84802 D33 -1.27732 -0.00001 0.00017 -0.00019 -0.00002 -1.27734 D34 0.02416 0.00001 0.00120 0.00007 0.00127 0.02543 D35 -3.13416 0.00001 0.00025 0.00057 0.00082 -3.13333 D36 -3.13408 0.00001 0.00030 0.00031 0.00062 -3.13346 D37 -0.00921 0.00001 -0.00065 0.00082 0.00017 -0.00904 D38 -0.27714 -0.00001 -0.00066 0.00009 -0.00057 -0.27771 D39 1.84889 -0.00001 -0.00071 0.00001 -0.00070 1.84819 D40 -2.41753 0.00000 -0.00071 -0.00004 -0.00075 -2.41829 D41 2.88015 -0.00001 0.00022 -0.00038 -0.00016 2.88000 D42 -1.27700 -0.00001 0.00018 -0.00046 -0.00028 -1.27729 D43 0.73976 0.00000 0.00017 -0.00051 -0.00034 0.73942 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003819 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-3.984954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533461 2.704164 -1.979943 2 6 0 0.001110 2.709492 -1.991857 3 6 0 0.543466 4.146811 -2.047073 4 6 0 -0.176085 5.069006 -1.106636 5 6 0 -1.353558 4.775892 -0.545367 6 6 0 -2.074526 3.478333 -0.767095 7 1 0 1.628182 4.145509 -1.821629 8 1 0 0.381457 2.204971 -1.082826 9 1 0 0.379320 2.127819 -2.851478 10 1 0 -1.913833 3.164016 -2.912355 11 1 0 -1.912626 1.666654 -1.967903 12 1 0 0.325620 6.016813 -0.920071 13 1 0 -1.854283 5.469750 0.127456 14 1 0 -1.978277 2.858182 0.148987 15 1 0 -3.159102 3.663987 -0.896201 16 1 0 0.446925 4.546369 -3.078622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534626 0.000000 3 C 2.529696 1.537233 0.000000 4 C 2.863147 2.526326 1.500873 0.000000 5 C 2.526347 2.863122 2.499913 1.336930 0.000000 6 C 1.537234 2.529708 2.989831 2.499922 1.500872 7 H 3.478293 2.176806 1.107897 2.149289 3.304089 8 H 2.172768 1.107042 2.174111 2.917896 3.147820 9 H 2.179559 1.104688 2.179528 3.464611 3.915776 10 H 1.107041 2.172767 2.784407 3.147917 2.917994 11 H 1.104689 2.179557 3.491394 3.915783 3.464610 12 H 3.943748 3.491762 2.194196 1.088509 2.121304 13 H 3.491779 3.943728 3.496847 2.121303 1.088510 14 H 2.180350 2.919468 3.583633 3.116445 2.133075 15 H 2.176801 3.478284 3.907254 3.304051 2.149280 16 H 2.919374 2.180350 1.110433 2.133078 3.116377 6 7 8 9 10 6 C 0.000000 7 H 3.907328 0.000000 8 H 2.784419 2.421949 0.000000 9 H 3.491404 2.586758 1.770335 0.000000 10 H 2.174111 3.833912 3.087928 2.517134 0.000000 11 H 2.179526 4.324747 2.517134 2.499278 1.770334 12 H 3.496853 2.451786 3.815723 4.342521 4.137971 13 H 2.194190 4.204772 4.137885 5.003152 3.815811 14 H 1.110431 4.306632 2.740874 3.885162 3.077256 15 H 1.107899 4.899629 3.833942 4.324736 2.421888 16 H 3.583514 1.770900 3.077276 2.430133 2.740753 11 12 13 14 15 11 H 0.000000 12 H 5.003157 0.000000 13 H 4.342519 2.479631 0.000000 14 H 2.430077 4.053119 2.614598 0.000000 15 H 2.586810 4.204717 2.451776 1.770900 0.000000 16 H 3.885091 2.614625 4.053040 4.375962 4.306389 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 0.700980 -1.193805 0.312133 2 6 0 -0.700919 -1.193821 -0.312173 3 6 0 -1.490529 0.054221 0.114433 4 6 0 -0.667054 1.307038 0.044026 5 6 0 0.666970 1.307073 -0.044075 6 6 0 1.490534 0.054309 -0.114369 7 1 0 -2.394551 0.158187 -0.517524 8 1 0 -0.616193 -1.218983 -1.415681 9 1 0 -1.249398 -2.107651 -0.021619 10 1 0 0.616255 -1.219061 1.415639 11 1 0 1.249508 -2.107583 0.021507 12 1 0 -1.236904 2.233522 0.085874 13 1 0 1.236771 2.233590 -0.085885 14 1 0 1.858572 -0.070170 -1.154615 15 1 0 2.394462 0.158348 0.517716 16 1 0 -1.858411 -0.070287 1.154732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110763 4.5412321 2.5447280 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 146.4409242442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000070 0.000014 Ang= 0.01 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) = -0.618505295566E-02 A.U. after 8 cycles NFock= 7 Conv=0.89D-08 -V/T= 0.9997 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 0.000006111 0.000042141 0.000030700 2 6 -0.000006119 0.000049323 0.000017649 3 6 0.000000223 -0.000041636 0.000030418 4 6 0.000033738 0.000002082 -0.000057937 5 6 -0.000037901 -0.000041897 0.000028450 6 6 0.000001025 -0.000000377 -0.000048962 7 1 -0.000008980 0.000000807 0.000001159 8 1 -0.000001271 -0.000005366 0.000000830 9 1 0.000005266 -0.000005691 -0.000015797 10 1 0.000001333 -0.000002142 -0.000005232 11 1 -0.000005291 -0.000015800 0.000004221 12 1 0.000010164 -0.000006974 0.000008303 13 1 -0.000007770 0.000000949 -0.000007131 14 1 0.000012731 0.000004436 0.000019734 15 1 0.000009278 0.000001249 0.000000456 16 1 -0.000012536 0.000018895 -0.000006861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057937 RMS 0.000021115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038812 RMS 0.000010318 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.58D-07 DEPred=-3.98D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.48D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00304 0.00467 0.00805 0.00975 0.01951 Eigenvalues --- 0.03108 0.03287 0.04104 0.04450 0.05037 Eigenvalues --- 0.05364 0.05795 0.05996 0.07389 0.08164 Eigenvalues --- 0.08171 0.09310 0.09476 0.09870 0.11768 Eigenvalues --- 0.12237 0.14461 0.15998 0.18658 0.18710 Eigenvalues --- 0.21977 0.27581 0.28529 0.29821 0.30249 Eigenvalues --- 0.30475 0.31054 0.31179 0.31385 0.31390 Eigenvalues --- 0.31466 0.31469 0.31470 0.31721 0.34899 Eigenvalues --- 0.41739 0.69577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.92782489D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07113 -0.04911 -0.04386 0.01921 0.00263 Iteration 1 RMS(Cart)= 0.00018183 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90002 -0.00001 -0.00004 0.00002 -0.00002 2.90000 R2 2.90495 -0.00004 -0.00006 -0.00006 -0.00012 2.90483 R3 2.09200 0.00000 -0.00001 0.00001 0.00000 2.09201 R4 2.08756 0.00002 0.00004 0.00004 0.00008 2.08764 R5 2.90495 -0.00004 -0.00006 -0.00006 -0.00012 2.90483 R6 2.09201 0.00000 -0.00001 0.00001 0.00000 2.09201 R7 2.08756 0.00002 0.00004 0.00005 0.00009 2.08764 R8 2.83624 -0.00003 0.00005 -0.00012 -0.00007 2.83617 R9 2.09362 -0.00001 0.00002 -0.00003 -0.00001 2.09361 R10 2.09841 0.00001 0.00005 0.00002 0.00007 2.09849 R11 2.52643 0.00004 0.00002 0.00007 0.00009 2.52652 R12 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05697 R13 2.83624 -0.00003 0.00005 -0.00012 -0.00007 2.83617 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05697 R15 2.09841 0.00001 0.00005 0.00002 0.00008 2.09849 R16 2.09363 -0.00001 0.00002 -0.00004 -0.00001 2.09361 A1 1.93514 0.00001 -0.00001 0.00007 0.00006 1.93520 A2 1.91304 0.00000 0.00001 -0.00001 0.00000 1.91304 A3 1.92470 0.00000 -0.00001 -0.00004 -0.00005 1.92466 A4 1.91176 0.00000 0.00004 0.00002 0.00006 1.91182 A5 1.92152 0.00000 -0.00004 -0.00003 -0.00007 1.92145 A6 1.85602 0.00000 0.00002 -0.00002 0.00000 1.85602 A7 1.93513 0.00001 -0.00001 0.00008 0.00007 1.93519 A8 1.91304 0.00000 0.00001 -0.00001 -0.00001 1.91303 A9 1.92471 0.00000 -0.00001 -0.00003 -0.00004 1.92466 A10 1.91176 0.00000 0.00004 0.00002 0.00006 1.91182 A11 1.92153 0.00000 -0.00004 -0.00003 -0.00007 1.92146 A12 1.85602 0.00000 0.00001 -0.00002 0.00000 1.85602 A13 1.96368 0.00000 0.00003 0.00002 0.00005 1.96373 A14 1.91455 0.00000 0.00000 0.00003 0.00003 1.91458 A15 1.91679 0.00001 -0.00004 0.00008 0.00004 1.91683 A16 1.92049 0.00000 0.00004 -0.00003 0.00002 1.92050 A17 1.89580 -0.00001 -0.00006 -0.00015 -0.00021 1.89559 A18 1.84894 0.00000 0.00002 0.00004 0.00006 1.84901 A19 2.15386 0.00000 -0.00005 0.00002 -0.00002 2.15384 A20 2.00583 0.00000 -0.00003 -0.00002 -0.00005 2.00578 A21 2.12338 0.00001 0.00008 0.00000 0.00008 2.12346 A22 2.15387 0.00000 -0.00005 0.00002 -0.00003 2.15384 A23 2.12338 0.00001 0.00008 0.00000 0.00008 2.12345 A24 2.00582 0.00000 -0.00003 -0.00002 -0.00005 2.00577 A25 1.96370 0.00000 0.00003 0.00001 0.00004 1.96375 A26 1.91679 0.00001 -0.00004 0.00008 0.00004 1.91682 A27 1.91454 0.00000 0.00000 0.00004 0.00004 1.91458 A28 1.89580 -0.00001 -0.00006 -0.00014 -0.00020 1.89560 A29 1.92048 0.00000 0.00004 -0.00003 0.00002 1.92049 A30 1.84894 0.00000 0.00002 0.00004 0.00006 1.84900 D1 -1.03550 0.00000 0.00000 0.00021 0.00021 -1.03529 D2 1.07722 0.00000 0.00004 0.00027 0.00032 1.07754 D3 3.11485 0.00000 0.00006 0.00022 0.00028 3.11513 D4 1.07723 0.00000 0.00004 0.00028 0.00032 1.07755 D5 -3.09324 0.00000 0.00009 0.00034 0.00043 -3.09281 D6 -1.05561 0.00000 0.00011 0.00029 0.00040 -1.05521 D7 3.11485 0.00000 0.00006 0.00023 0.00029 3.11514 D8 -1.05562 0.00000 0.00011 0.00029 0.00040 -1.05522 D9 0.98202 0.00000 0.00012 0.00024 0.00036 0.98238 D10 0.77172 0.00000 0.00007 -0.00012 -0.00005 0.77167 D11 -1.34222 0.00001 0.00015 -0.00001 0.00014 -1.34207 D12 2.91564 0.00000 0.00015 -0.00012 0.00003 2.91566 D13 -1.34176 0.00000 0.00004 -0.00017 -0.00013 -1.34189 D14 2.82749 0.00001 0.00012 -0.00005 0.00007 2.82756 D15 0.80216 0.00000 0.00012 -0.00017 -0.00005 0.80211 D16 2.90641 0.00000 0.00002 -0.00015 -0.00012 2.90629 D17 0.79247 0.00001 0.00010 -0.00003 0.00007 0.79255 D18 -1.23286 0.00000 0.00010 -0.00014 -0.00004 -1.23290 D19 0.77187 0.00000 0.00007 -0.00019 -0.00013 0.77175 D20 2.91579 0.00000 0.00014 -0.00018 -0.00004 2.91575 D21 -1.34205 0.00001 0.00015 -0.00007 0.00007 -1.34198 D22 -1.34160 0.00000 0.00004 -0.00023 -0.00020 -1.34180 D23 0.80232 0.00000 0.00011 -0.00023 -0.00011 0.80221 D24 2.82766 0.00001 0.00012 -0.00012 0.00000 2.82766 D25 2.90656 0.00000 0.00002 -0.00020 -0.00018 2.90638 D26 -1.23270 0.00000 0.00010 -0.00020 -0.00010 -1.23280 D27 0.79264 0.00001 0.00010 -0.00009 0.00001 0.79265 D28 -0.27787 0.00000 -0.00018 0.00006 -0.00012 -0.27799 D29 2.87997 0.00000 -0.00012 -0.00020 -0.00032 2.87965 D30 -2.41845 0.00000 -0.00023 0.00002 -0.00022 -2.41866 D31 0.73938 0.00000 -0.00017 -0.00024 -0.00041 0.73897 D32 1.84802 0.00000 -0.00025 0.00007 -0.00018 1.84784 D33 -1.27734 0.00000 -0.00018 -0.00019 -0.00038 -1.27771 D34 0.02543 0.00000 0.00025 0.00005 0.00029 0.02572 D35 -3.13333 0.00000 0.00019 0.00003 0.00021 -3.13312 D36 -3.13346 0.00001 0.00018 0.00032 0.00050 -3.13297 D37 -0.00904 0.00001 0.00012 0.00030 0.00042 -0.00862 D38 -0.27771 0.00000 -0.00018 -0.00001 -0.00020 -0.27791 D39 1.84819 0.00000 -0.00025 -0.00001 -0.00026 1.84793 D40 -2.41829 0.00000 -0.00024 -0.00005 -0.00029 -2.41858 D41 2.88000 0.00000 -0.00013 0.00000 -0.00013 2.87987 D42 -1.27729 0.00000 -0.00020 0.00001 -0.00019 -1.27748 D43 0.73942 0.00000 -0.00018 -0.00004 -0.00022 0.73920 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.830079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,10) 1.107 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5009 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1079 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1104 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3369 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5009 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8754 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6091 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.2774 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5357 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.095 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.3422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8747 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6091 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2776 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5357 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0954 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3423 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5103 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.6956 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.8238 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0359 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.6213 -DE/DX = 0.0 ! ! A18 A(7,3,16) 105.9367 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.4071 -DE/DX = 0.0 ! ! A20 A(3,4,12) 114.9255 -DE/DX = 0.0 ! ! A21 A(5,4,12) 121.6606 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.4079 -DE/DX = 0.0 ! ! A23 A(4,5,13) 121.6604 -DE/DX = 0.0 ! ! A24 A(6,5,13) 114.925 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5118 -DE/DX = 0.0 ! ! A26 A(1,6,14) 109.8238 -DE/DX = 0.0 ! ! A27 A(1,6,15) 109.695 -DE/DX = 0.0 ! ! A28 A(5,6,14) 108.6212 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.0351 -DE/DX = 0.0 ! ! A30 A(14,6,15) 105.9367 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.3296 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 61.7202 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 178.4679 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.7206 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -177.2296 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -60.482 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 178.4679 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -60.4823 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 56.2654 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.2165 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -76.9033 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 167.0537 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -76.877 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 162.0033 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 45.9602 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 166.5252 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) 45.4055 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -70.6376 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.225 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 167.0627 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -76.8939 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -76.868 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.9696 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 162.013 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 166.5338 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -70.6286 -DE/DX = 0.0 ! ! D27 D(9,2,3,16) 45.4148 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -15.9205 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 165.0099 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) -138.5669 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) 42.3635 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 105.8837 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) -73.1859 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 1.457 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) -179.5267 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -179.5343 -DE/DX = 0.0 ! ! D37 D(12,4,5,13) -0.518 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9116 -DE/DX = 0.0 ! ! D39 D(4,5,6,14) 105.8935 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -138.5577 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 165.0117 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -73.1833 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) 42.3656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533461 2.704164 -1.979943 2 6 0 0.001110 2.709492 -1.991857 3 6 0 0.543466 4.146811 -2.047073 4 6 0 -0.176085 5.069006 -1.106636 5 6 0 -1.353558 4.775892 -0.545367 6 6 0 -2.074526 3.478333 -0.767095 7 1 0 1.628182 4.145509 -1.821629 8 1 0 0.381457 2.204971 -1.082826 9 1 0 0.379320 2.127819 -2.851478 10 1 0 -1.913833 3.164016 -2.912355 11 1 0 -1.912626 1.666654 -1.967903 12 1 0 0.325620 6.016813 -0.920071 13 1 0 -1.854283 5.469750 0.127456 14 1 0 -1.978277 2.858182 0.148987 15 1 0 -3.159102 3.663987 -0.896201 16 1 0 0.446925 4.546369 -3.078622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534626 0.000000 3 C 2.529696 1.537233 0.000000 4 C 2.863147 2.526326 1.500873 0.000000 5 C 2.526347 2.863122 2.499913 1.336930 0.000000 6 C 1.537234 2.529708 2.989831 2.499922 1.500872 7 H 3.478293 2.176806 1.107897 2.149289 3.304089 8 H 2.172768 1.107042 2.174111 2.917896 3.147820 9 H 2.179559 1.104688 2.179528 3.464611 3.915776 10 H 1.107041 2.172767 2.784407 3.147917 2.917994 11 H 1.104689 2.179557 3.491394 3.915783 3.464610 12 H 3.943748 3.491762 2.194196 1.088509 2.121304 13 H 3.491779 3.943728 3.496847 2.121303 1.088510 14 H 2.180350 2.919468 3.583633 3.116445 2.133075 15 H 2.176801 3.478284 3.907254 3.304051 2.149280 16 H 2.919374 2.180350 1.110433 2.133078 3.116377 6 7 8 9 10 6 C 0.000000 7 H 3.907328 0.000000 8 H 2.784419 2.421949 0.000000 9 H 3.491404 2.586758 1.770335 0.000000 10 H 2.174111 3.833912 3.087928 2.517134 0.000000 11 H 2.179526 4.324747 2.517134 2.499278 1.770334 12 H 3.496853 2.451786 3.815723 4.342521 4.137971 13 H 2.194190 4.204772 4.137885 5.003152 3.815811 14 H 1.110431 4.306632 2.740874 3.885162 3.077256 15 H 1.107899 4.899629 3.833942 4.324736 2.421888 16 H 3.583514 1.770900 3.077276 2.430133 2.740753 11 12 13 14 15 11 H 0.000000 12 H 5.003157 0.000000 13 H 4.342519 2.479631 0.000000 14 H 2.430077 4.053119 2.614598 0.000000 15 H 2.586810 4.204717 2.451776 1.770900 0.000000 16 H 3.885091 2.614625 4.053040 4.375962 4.306389 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 0.700980 -1.193805 0.312133 2 6 0 -0.700919 -1.193821 -0.312173 3 6 0 -1.490529 0.054221 0.114433 4 6 0 -0.667054 1.307038 0.044026 5 6 0 0.666970 1.307073 -0.044075 6 6 0 1.490534 0.054309 -0.114369 7 1 0 -2.394551 0.158187 -0.517524 8 1 0 -0.616193 -1.218983 -1.415681 9 1 0 -1.249398 -2.107651 -0.021619 10 1 0 0.616255 -1.219061 1.415639 11 1 0 1.249508 -2.107583 0.021507 12 1 0 -1.236904 2.233522 0.085874 13 1 0 1.236771 2.233590 -0.085885 14 1 0 1.858572 -0.070170 -1.154615 15 1 0 2.394462 0.158348 0.517716 16 1 0 -1.858411 -0.070287 1.154732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110763 4.5412321 2.5447280 ********************************************************************** 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 -- -1.07417 -0.94991 -0.94373 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47824 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34561 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15376 0.16944 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07417 -0.94991 -0.94373 -0.78956 -0.76556 1 1 C 1S 0.37251 0.22644 -0.36345 -0.20710 0.36623 2 1PX -0.04601 0.15030 0.06393 0.15558 0.16478 3 1PY 0.07605 0.07419 0.06411 0.15981 -0.05114 4 1PZ -0.04220 -0.00835 0.02668 -0.00495 0.11797 5 2 C 1S 0.37251 -0.22643 -0.36345 -0.20711 -0.36622 6 1PX 0.04600 0.15030 -0.06393 -0.15558 0.16478 7 1PY 0.07605 -0.07418 0.06410 0.15980 0.05114 8 1PZ 0.04221 -0.00836 -0.02668 0.00497 0.11797 9 3 C 1S 0.35174 -0.47038 0.01432 0.37331 0.06238 10 1PX 0.09827 0.01247 0.01793 -0.14534 -0.01423 11 1PY -0.01019 -0.00211 0.18623 0.02903 0.26151 12 1PZ -0.01706 0.01386 0.01430 0.02720 0.08793 13 4 C 1S 0.33879 -0.20506 0.45368 -0.18035 0.25644 14 1PX 0.06331 0.16363 0.13823 -0.22761 -0.18870 15 1PY -0.09560 0.08122 0.05785 -0.17468 0.01225 16 1PZ -0.00421 -0.00984 -0.00670 0.01885 0.04224 17 5 C 1S 0.33879 0.20504 0.45369 -0.18036 -0.25643 18 1PX -0.06330 0.16365 -0.13823 0.22762 -0.18872 19 1PY -0.09560 -0.08121 0.05784 -0.17467 -0.01225 20 1PZ 0.00422 -0.00984 0.00671 -0.01884 0.04223 21 6 C 1S 0.35174 0.47039 0.01434 0.37330 -0.06239 22 1PX -0.09826 0.01248 -0.01794 0.14534 -0.01422 23 1PY -0.01019 0.00210 0.18623 0.02903 -0.26151 24 1PZ 0.01705 0.01385 -0.01430 -0.02718 0.08793 25 7 H 1S 0.12827 -0.22266 0.00404 0.22803 0.01977 26 8 H 1S 0.15404 -0.08947 -0.15304 -0.10279 -0.22762 27 9 H 1S 0.13759 -0.11151 -0.18052 -0.12503 -0.22128 28 10 H 1S 0.15404 0.08947 -0.15304 -0.10278 0.22762 29 11 H 1S 0.13759 0.11151 -0.18051 -0.12503 0.22128 30 12 H 1S 0.10639 -0.10336 0.19806 -0.09722 0.18343 31 13 H 1S 0.10639 0.10336 0.19806 -0.09723 -0.18342 32 14 H 1S 0.13932 0.20672 -0.00153 0.20599 -0.06218 33 15 H 1S 0.12827 0.22266 0.00405 0.22803 -0.01978 34 16 H 1S 0.13932 -0.20672 -0.00154 0.20600 0.06218 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 1 1 C 1S 0.13325 0.01384 -0.12671 -0.00853 0.04564 2 1PX -0.06078 0.12892 -0.14903 -0.20588 -0.30955 3 1PY -0.05471 -0.26610 0.16450 -0.14186 0.02832 4 1PZ 0.29144 0.03624 0.23899 -0.26224 0.05532 5 2 C 1S -0.13325 0.01385 0.12671 -0.00850 0.04563 6 1PX -0.06077 -0.12891 -0.14904 0.20587 0.30956 7 1PY 0.05468 -0.26611 -0.16448 -0.14191 0.02835 8 1PZ 0.29146 -0.03625 0.23892 0.26226 -0.05535 9 3 C 1S 0.16410 0.00407 -0.11725 0.00857 -0.02497 10 1PX -0.11782 -0.31389 0.20609 0.04374 0.11094 11 1PY -0.16425 -0.00025 -0.06497 0.06007 0.30163 12 1PZ 0.19078 0.01232 0.25318 0.44371 -0.10574 13 4 C 1S -0.25457 0.01573 0.14191 0.00072 0.00380 14 1PX 0.17419 -0.18378 -0.06959 -0.06665 -0.46468 15 1PY -0.09998 0.36182 0.11027 -0.01711 -0.04185 16 1PZ 0.06519 0.01108 0.15686 0.08704 0.01325 17 5 C 1S 0.25457 0.01572 -0.14192 0.00068 0.00381 18 1PX 0.17417 0.18375 -0.06960 0.06663 0.46469 19 1PY 0.10001 0.36182 -0.11026 -0.01716 -0.04181 20 1PZ 0.06519 -0.01108 0.15689 -0.08699 -0.01320 21 6 C 1S -0.16411 0.00407 0.11725 0.00860 -0.02498 22 1PX -0.11784 0.31389 0.20607 -0.04366 -0.11099 23 1PY 0.16423 -0.00023 0.06497 0.06009 0.30162 24 1PZ 0.19075 -0.01231 0.25330 -0.44365 0.10574 25 7 H 1S 0.05870 0.16961 -0.28156 -0.20106 -0.01253 26 8 H 1S -0.25365 0.03046 -0.11173 -0.17190 0.07831 27 9 H 1S -0.02322 0.19014 0.25642 0.05748 -0.11954 28 10 H 1S 0.25365 0.03046 0.11177 -0.17189 0.07829 29 11 H 1S 0.02322 0.19013 -0.25645 0.05742 -0.11951 30 12 H 1S -0.23658 0.27345 0.17101 0.01769 0.16182 31 13 H 1S 0.23659 0.27344 -0.17101 0.01763 0.16183 32 14 H 1S -0.22967 0.08186 -0.06693 0.28338 -0.13601 33 15 H 1S -0.05869 0.16960 0.28161 -0.20101 -0.01253 34 16 H 1S 0.22968 0.08184 0.06687 0.28340 -0.13599 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47824 -0.47266 -0.41844 -0.41194 1 1 C 1S 0.06606 -0.01035 -0.04034 -0.03225 0.00504 2 1PX -0.09563 0.15589 -0.00785 0.27646 0.36236 3 1PY 0.39106 0.03226 -0.28855 0.04200 0.00630 4 1PZ -0.08568 -0.31743 0.03344 0.39000 -0.24479 5 2 C 1S 0.06606 0.01035 0.04033 -0.03225 0.00504 6 1PX 0.09561 0.15588 -0.00788 -0.27646 -0.36236 7 1PY 0.39106 -0.03221 0.28854 0.04196 0.00627 8 1PZ 0.08572 -0.31744 0.03344 -0.38999 0.24479 9 3 C 1S 0.01579 0.01619 0.09656 -0.01736 0.03030 10 1PX 0.04404 -0.01687 0.45965 0.16622 0.29133 11 1PY -0.32316 0.09580 -0.00614 -0.00873 -0.07687 12 1PZ 0.03167 0.35530 -0.04696 0.24067 -0.11478 13 4 C 1S -0.07104 -0.03492 0.04206 0.00511 0.02501 14 1PX -0.04353 0.03543 -0.00523 -0.11828 -0.23166 15 1PY 0.33652 -0.07292 -0.28169 -0.00763 -0.03065 16 1PZ 0.00843 0.26864 -0.01287 0.06576 -0.00276 17 5 C 1S -0.07104 0.03490 -0.04206 0.00512 0.02501 18 1PX 0.04351 0.03537 -0.00524 0.11828 0.23167 19 1PY 0.33652 0.07297 0.28169 -0.00761 -0.03064 20 1PZ -0.00848 0.26865 -0.01288 -0.06575 0.00281 21 6 C 1S 0.01579 -0.01619 -0.09657 -0.01736 0.03030 22 1PX -0.04402 -0.01687 0.45966 -0.16621 -0.29133 23 1PY -0.32316 -0.09585 0.00617 -0.00878 -0.07688 24 1PZ -0.03170 0.35530 -0.04694 -0.24068 0.11476 25 7 H 1S -0.05379 -0.12833 -0.21966 -0.23895 -0.13742 26 8 H 1S -0.02914 0.24709 -0.00964 0.29069 -0.23064 27 9 H 1S -0.23257 -0.09811 -0.15593 -0.01627 0.20811 28 10 H 1S -0.02914 -0.24708 0.00966 0.29070 -0.23064 29 11 H 1S -0.23257 0.09810 0.15593 -0.01631 0.20812 30 12 H 1S 0.19559 -0.07604 -0.16589 0.05354 0.10157 31 13 H 1S 0.19559 0.07604 0.16589 0.05356 0.10157 32 14 H 1S 0.04747 -0.25481 0.09800 0.14002 -0.15129 33 15 H 1S -0.05380 0.12835 0.21964 -0.23897 -0.13740 34 16 H 1S 0.04745 0.25482 -0.09797 0.14004 -0.15127 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34561 0.05574 0.15170 0.15376 1 1 C 1S 0.01656 -0.00367 -0.02053 0.11123 -0.05642 2 1PX 0.00507 -0.04033 -0.01798 0.13111 0.54873 3 1PY 0.33766 -0.03779 -0.03029 0.30821 0.19290 4 1PZ 0.04178 0.04005 0.01117 -0.08402 0.09590 5 2 C 1S -0.01656 0.00367 -0.02054 0.11119 0.05648 6 1PX 0.00513 -0.04033 0.01799 -0.13135 0.54869 7 1PY -0.33767 0.03780 -0.03030 0.30826 -0.19274 8 1PZ 0.04180 0.04004 -0.01117 0.08399 0.09592 9 3 C 1S 0.00212 0.00041 0.00800 -0.01873 0.11420 10 1PX 0.00710 -0.01551 0.00965 -0.01701 0.23304 11 1PY 0.38143 0.00607 -0.01531 0.47166 -0.17684 12 1PZ -0.03427 -0.21401 0.01012 0.06441 -0.06436 13 4 C 1S 0.00560 -0.00029 0.00094 -0.09776 -0.01319 14 1PX -0.02669 0.04005 -0.04928 0.10120 0.11264 15 1PY -0.33266 -0.00772 -0.00005 0.27043 0.02595 16 1PZ -0.03195 0.62641 -0.68990 -0.03726 0.00040 17 5 C 1S -0.00560 0.00028 0.00091 -0.09776 0.01317 18 1PX -0.02671 0.04001 0.04926 -0.10125 0.11261 19 1PY 0.33265 0.00774 -0.00002 0.27043 -0.02587 20 1PZ -0.03196 0.62641 0.68990 0.03724 0.00042 21 6 C 1S -0.00212 -0.00042 0.00801 -0.01870 -0.11422 22 1PX 0.00714 -0.01548 -0.00966 0.01691 0.23308 23 1PY -0.38142 -0.00608 -0.01529 0.47160 0.17703 24 1PZ -0.03425 -0.21402 -0.01012 -0.06439 -0.06437 25 7 H 1S 0.04334 0.13323 -0.08202 -0.01076 0.13885 26 8 H 1S -0.03864 -0.04043 0.00443 0.00865 0.00164 27 9 H 1S 0.24247 -0.00102 -0.00175 0.14604 0.07998 28 10 H 1S 0.03860 0.04045 0.00443 0.00867 -0.00164 29 11 H 1S -0.24247 0.00101 -0.00175 0.14607 -0.07992 30 12 H 1S -0.24169 -0.00392 0.00192 -0.15884 0.07872 31 13 H 1S 0.24169 0.00391 0.00194 -0.15881 -0.07878 32 14 H 1S 0.06500 0.18920 0.11213 0.00740 -0.03374 33 15 H 1S -0.04332 -0.13324 -0.08203 -0.01071 -0.13885 34 16 H 1S -0.06501 -0.18920 0.11214 0.00739 0.03372 21 22 23 24 25 V V V V V Eigenvalues -- 0.16944 0.17364 0.18256 0.20905 0.21340 1 1 C 1S -0.20449 -0.12858 -0.19088 -0.10852 -0.02822 2 1PX 0.07847 -0.12100 0.18694 0.21432 0.07798 3 1PY -0.25392 -0.23916 -0.08547 -0.21039 -0.07322 4 1PZ 0.23659 0.11064 0.29494 -0.10266 -0.15187 5 2 C 1S 0.20451 -0.12856 0.19088 0.10852 -0.02827 6 1PX 0.07845 0.12107 0.18693 0.21425 -0.07808 7 1PY 0.25394 -0.23914 0.08546 0.21036 -0.07331 8 1PZ 0.23662 -0.11065 0.29494 -0.10253 0.15191 9 3 C 1S -0.01148 0.25474 -0.14206 -0.01919 0.01395 10 1PX 0.04339 0.40707 -0.26197 -0.17422 0.15925 11 1PY 0.43468 0.04402 -0.12557 0.05010 -0.01468 12 1PZ 0.08190 -0.14244 0.14912 -0.26770 0.38590 13 4 C 1S -0.17030 -0.16453 0.10566 -0.05476 -0.03603 14 1PX 0.17947 0.12868 -0.29061 -0.17617 0.01776 15 1PY 0.22470 0.28742 -0.15673 0.03096 0.01940 16 1PZ -0.02121 0.02396 0.00936 0.03865 -0.08699 17 5 C 1S 0.17032 -0.16450 -0.10567 0.05476 -0.03611 18 1PX 0.17950 -0.12866 -0.29063 -0.17617 -0.01764 19 1PY -0.22471 0.28739 0.15674 -0.03095 0.01942 20 1PZ -0.02117 -0.02398 0.00934 0.03869 0.08697 21 6 C 1S 0.01146 0.25473 0.14208 0.01919 0.01396 22 1PX 0.04345 -0.40706 -0.26202 -0.17423 -0.15913 23 1PY -0.43467 0.04396 0.12557 -0.05011 -0.01467 24 1PZ 0.08189 0.14238 0.14909 -0.26788 -0.38579 25 7 H 1S 0.07358 0.06492 0.00760 -0.29023 0.34345 26 8 H 1S 0.11209 -0.03988 0.18300 -0.22308 0.18736 27 9 H 1S 0.03365 -0.01089 -0.09407 0.23159 -0.12311 28 10 H 1S -0.11209 -0.03987 -0.18299 0.22319 0.18727 29 11 H 1S -0.03365 -0.01091 0.09408 -0.23169 -0.12303 30 12 H 1S 0.05047 -0.05809 -0.13519 -0.07790 0.02228 31 13 H 1S -0.05046 -0.05811 0.13519 0.07788 0.02225 32 14 H 1S 0.00869 0.10238 0.16294 -0.22877 -0.33439 33 15 H 1S -0.07359 0.06490 -0.00759 0.29037 0.34331 34 16 H 1S -0.00870 0.10239 -0.16295 0.22863 -0.33449 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23762 1 1 C 1S -0.12858 -0.01859 -0.05137 0.03209 0.14491 2 1PX -0.14942 0.07366 -0.01646 0.13679 0.03998 3 1PY 0.21204 -0.23747 -0.08455 -0.07592 -0.14670 4 1PZ 0.18862 -0.25274 0.02698 -0.23809 0.06341 5 2 C 1S -0.12856 0.01862 0.05137 0.03212 -0.14490 6 1PX 0.14944 0.07362 -0.01645 -0.13679 0.03996 7 1PY 0.21213 0.23745 0.08455 -0.07598 0.14669 8 1PZ -0.18867 -0.25269 0.02695 0.23809 0.06343 9 3 C 1S -0.12637 -0.04611 -0.28330 -0.06819 0.03442 10 1PX 0.11445 0.02576 0.01740 0.02581 -0.19942 11 1PY -0.02083 -0.04425 -0.01981 0.15821 -0.03648 12 1PZ 0.08077 0.31884 -0.08090 -0.14705 -0.01496 13 4 C 1S -0.14902 0.04730 0.43905 -0.23780 0.07805 14 1PX 0.10285 -0.01396 0.26860 0.19626 0.32210 15 1PY -0.15993 -0.02580 0.01147 -0.16095 -0.32324 16 1PZ -0.02457 -0.02538 -0.01021 0.01083 -0.01687 17 5 C 1S -0.14902 -0.04728 -0.43904 -0.23781 -0.07809 18 1PX -0.10287 -0.01395 0.26861 -0.19627 0.32204 19 1PY -0.15995 0.02582 -0.01146 -0.16101 0.32323 20 1PZ 0.02456 -0.02539 -0.01024 -0.01084 -0.01686 21 6 C 1S -0.12637 0.04614 0.28331 -0.06818 -0.03441 22 1PX -0.11445 0.02575 0.01743 -0.02580 -0.19941 23 1PY -0.02083 0.04426 0.01981 0.15820 0.03649 24 1PZ -0.08075 0.31888 -0.08088 0.14704 -0.01496 25 7 H 1S 0.21490 0.23390 0.16111 -0.03340 -0.16108 26 8 H 1S -0.12426 -0.26857 -0.01029 0.19539 0.14758 27 9 H 1S 0.37423 0.27129 0.00193 -0.19449 0.19156 28 10 H 1S -0.12418 0.26859 0.01025 0.19540 -0.14757 29 11 H 1S 0.37416 -0.27136 -0.00191 -0.19444 -0.19157 30 12 H 1S 0.28718 -0.02393 -0.20991 0.36681 0.32604 31 13 H 1S 0.28720 0.02389 0.20990 0.36686 -0.32597 32 14 H 1S 0.03827 0.25053 -0.25776 0.18179 0.06382 33 15 H 1S 0.21489 -0.23396 -0.16114 -0.03343 0.16105 34 16 H 1S 0.03824 -0.25053 0.25776 0.18181 -0.06379 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.00622 0.38486 -0.36156 -0.11616 2 1PX -0.05962 0.00738 -0.12248 0.05376 3 1PY -0.01813 -0.10913 0.09233 0.10913 4 1PZ 0.08661 0.07687 -0.25040 -0.03900 5 2 C 1S -0.00629 -0.38477 -0.36165 0.11617 6 1PX 0.05961 0.00733 0.12248 0.05376 7 1PY -0.01811 0.10910 0.09234 -0.10913 8 1PZ -0.08661 0.07684 0.25042 -0.03903 9 3 C 1S 0.37880 0.10756 0.07027 0.30935 10 1PX -0.18814 0.06566 -0.03340 -0.17661 11 1PY 0.04339 -0.05304 -0.08488 0.02550 12 1PZ 0.09224 -0.01179 -0.09176 0.05261 13 4 C 1S -0.14742 0.06214 0.04990 0.23651 14 1PX 0.14451 -0.09650 -0.04294 0.23033 15 1PY -0.02920 0.23107 0.03671 0.20086 16 1PZ -0.02350 0.01045 0.02339 -0.01842 17 5 C 1S -0.14741 -0.06213 0.04988 -0.23650 18 1PX -0.14457 -0.09648 0.04294 0.23034 19 1PY -0.02926 -0.23108 0.03665 -0.20084 20 1PZ 0.02350 0.01044 -0.02339 -0.01842 21 6 C 1S 0.37878 -0.10765 0.07023 -0.30934 22 1PX 0.18817 0.06561 0.03341 -0.17661 23 1PY 0.04342 0.05306 -0.08487 -0.02552 24 1PZ -0.09223 -0.01178 0.09176 0.05259 25 7 H 1S -0.30959 -0.03078 -0.10588 -0.25760 26 8 H 1S -0.05747 0.31221 0.41651 -0.10829 27 9 H 1S 0.04505 0.29763 0.25494 -0.10303 28 10 H 1S -0.05752 -0.31230 0.41643 0.10827 29 11 H 1S 0.04500 -0.29770 0.25487 0.10302 30 12 H 1S 0.18891 -0.24387 -0.07383 -0.18777 31 13 H 1S 0.18896 0.24385 -0.07377 0.18777 32 14 H 1S -0.34409 0.04489 -0.00541 0.25742 33 15 H 1S -0.30958 0.03087 -0.10586 0.25758 34 16 H 1S -0.34409 -0.04482 -0.00543 -0.25742 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08550 2 1PX 0.01503 1.00757 3 1PY -0.03553 -0.03968 1.03963 4 1PZ 0.02750 -0.02914 0.03518 1.11257 5 2 C 1S 0.20061 -0.40138 0.01657 -0.18191 1.08550 6 1PX 0.40138 -0.60091 0.00797 -0.31602 -0.01503 7 1PY 0.01658 -0.00798 0.08800 -0.00253 -0.03553 8 1PZ 0.18191 -0.31602 0.00253 -0.06753 -0.02750 9 3 C 1S -0.00373 0.00562 -0.00607 -0.01209 0.20015 10 1PX -0.00568 0.01581 0.00741 0.00723 0.24387 11 1PY 0.00299 -0.01826 0.01372 0.00462 -0.34577 12 1PZ -0.00952 0.00455 0.01157 0.00092 -0.11795 13 4 C 1S -0.02270 0.00671 -0.01596 0.01129 -0.00005 14 1PX -0.00740 -0.02200 -0.01602 0.00228 -0.00431 15 1PY 0.01465 -0.01604 0.00095 -0.01016 0.00578 16 1PZ -0.01527 -0.01365 -0.01870 0.00682 -0.00311 17 5 C 1S -0.00005 0.00662 -0.00628 -0.00627 -0.02270 18 1PX 0.00431 0.01039 -0.01222 -0.00396 0.00740 19 1PY 0.00579 0.01065 0.01735 -0.00014 0.01465 20 1PZ 0.00311 -0.00757 0.00773 -0.00845 0.01527 21 6 C 1S 0.20015 0.21026 0.36590 -0.12926 -0.00373 22 1PX -0.24386 -0.13422 -0.36017 0.12685 0.00568 23 1PY -0.34579 -0.33477 -0.45909 0.19246 0.00299 24 1PZ 0.11792 0.12122 0.18550 0.00715 0.00952 25 7 H 1S 0.03355 -0.05797 -0.00132 -0.01730 -0.00941 26 8 H 1S 0.00274 0.00587 0.00615 0.00808 0.50640 27 9 H 1S -0.00980 0.00538 -0.00663 0.00639 0.51241 28 10 H 1S 0.50640 -0.07870 0.00718 0.84297 0.00274 29 11 H 1S 0.51241 0.41668 -0.68755 -0.25505 -0.00980 30 12 H 1S 0.00915 -0.00195 0.00383 -0.00498 0.03288 31 13 H 1S 0.03288 0.03022 0.05194 -0.01596 0.00915 32 14 H 1S 0.00228 -0.00767 -0.00111 0.00845 -0.00162 33 15 H 1S -0.00941 0.00299 -0.00845 0.00448 0.03355 34 16 H 1S -0.00163 0.00449 0.00535 -0.00142 0.00228 6 7 8 9 10 6 1PX 1.00756 7 1PY 0.03968 1.03963 8 1PZ -0.02914 -0.03519 1.11257 9 3 C 1S -0.21028 0.36587 0.12928 1.08178 10 1PX -0.13425 0.36017 0.12689 -0.04520 1.05372 11 1PY 0.33478 -0.45903 -0.19250 -0.00928 -0.00679 12 1PZ 0.12126 -0.18553 0.00712 0.01069 0.02103 13 4 C 1S -0.00662 -0.00628 0.00627 0.23081 0.28232 14 1PX 0.01039 0.01222 -0.00396 -0.21611 -0.15604 15 1PY -0.01065 0.01735 0.00014 -0.37397 -0.38491 16 1PZ -0.00757 -0.00774 -0.00845 0.01540 0.02511 17 5 C 1S -0.00671 -0.01596 -0.01130 0.00064 -0.00968 18 1PX -0.02201 0.01602 0.00228 0.00822 0.02025 19 1PY 0.01604 0.00095 0.01016 0.00951 -0.00431 20 1PZ -0.01366 0.01871 0.00682 -0.00392 -0.01093 21 6 C 1S -0.00562 -0.00608 0.01209 -0.01992 -0.02067 22 1PX 0.01581 -0.00741 0.00723 0.02068 0.02056 23 1PY 0.01826 0.01372 -0.00462 -0.00823 -0.00836 24 1PZ 0.00455 -0.01157 0.00092 -0.00413 -0.00450 25 7 H 1S -0.00299 -0.00845 -0.00448 0.50837 -0.66915 26 8 H 1S 0.07870 0.00725 -0.84297 0.00031 -0.00097 27 9 H 1S -0.41664 -0.68759 0.25500 -0.01011 -0.01047 28 10 H 1S -0.00587 0.00615 -0.00808 -0.00903 -0.00388 29 11 H 1S -0.00538 -0.00663 -0.00639 0.03533 0.03328 30 12 H 1S -0.03022 0.05194 0.01596 -0.02031 -0.01854 31 13 H 1S 0.00195 0.00383 0.00498 0.04600 0.05109 32 14 H 1S -0.00449 0.00535 0.00143 0.00074 0.00044 33 15 H 1S 0.05797 -0.00132 0.01730 0.00647 0.00512 34 16 H 1S 0.00767 -0.00111 -0.00845 0.50238 -0.25392 11 12 13 14 15 11 1PY 0.98993 12 1PZ -0.01997 1.13076 13 4 C 1S 0.39319 -0.03084 1.10973 14 1PX -0.34603 0.03042 -0.04117 0.99958 15 1PY -0.46658 0.04550 0.04519 -0.03500 1.02897 16 1PZ 0.02614 0.14615 0.00064 -0.00120 0.00287 17 5 C 1S -0.00126 -0.00112 0.32666 0.50996 -0.02051 18 1PX 0.02485 -0.00461 -0.50996 -0.59490 0.00840 19 1PY 0.01303 -0.00016 -0.02054 -0.00843 0.13180 20 1PZ 0.00428 -0.07083 0.03230 0.10666 -0.00159 21 6 C 1S -0.00823 0.00413 0.00064 -0.00822 0.00950 22 1PX 0.00837 -0.00450 0.00968 0.02025 0.00431 23 1PY -0.02739 -0.00058 -0.00126 -0.02485 0.01303 24 1PZ 0.00058 0.00468 0.00112 -0.00461 0.00015 25 7 H 1S 0.08176 -0.50375 -0.00584 -0.00459 0.00488 26 8 H 1S 0.00635 0.00801 -0.00162 0.00380 0.00191 27 9 H 1S 0.00312 0.00170 0.03627 -0.02945 -0.04841 28 10 H 1S 0.01297 0.00690 0.00057 0.00332 -0.00145 29 11 H 1S -0.05110 -0.01383 0.00967 0.00075 -0.00545 30 12 H 1S -0.02249 0.00531 0.56867 -0.41787 0.68300 31 13 H 1S 0.06770 -0.00573 -0.01954 -0.01719 0.00672 32 14 H 1S 0.00324 -0.00864 0.01569 0.02786 0.00024 33 15 H 1S -0.00095 0.00317 0.02908 0.03366 0.00074 34 16 H 1S -0.10194 0.79623 -0.00017 0.00178 0.00217 16 17 18 19 20 16 1PZ 1.01835 17 5 C 1S -0.03232 1.10973 18 1PX 0.10664 0.04116 0.99957 19 1PY 0.00162 0.04519 0.03500 1.02898 20 1PZ 0.96759 -0.00065 -0.00121 -0.00287 1.01835 21 6 C 1S 0.00392 0.23081 0.21613 -0.37396 -0.01538 22 1PX -0.01093 -0.28236 -0.15610 0.38494 0.02509 23 1PY -0.00428 0.39317 0.34604 -0.46653 -0.02611 24 1PZ -0.07084 0.03080 0.03039 -0.04544 0.14616 25 7 H 1S -0.02946 0.02908 -0.03367 0.00074 0.08187 26 8 H 1S 0.00794 0.00057 -0.00332 -0.00145 -0.00952 27 9 H 1S -0.00416 0.00967 -0.00075 -0.00545 -0.00490 28 10 H 1S 0.00952 -0.00161 -0.00379 0.00190 -0.00794 29 11 H 1S 0.00490 0.03627 0.02946 -0.04840 0.00417 30 12 H 1S 0.03028 -0.01954 0.01719 0.00672 -0.00169 31 13 H 1S 0.00169 0.56867 0.41783 0.68302 -0.03027 32 14 H 1S 0.10739 -0.00017 -0.00178 0.00216 -0.04102 33 15 H 1S -0.08189 -0.00584 0.00459 0.00488 0.02946 34 16 H 1S 0.04103 0.01569 -0.02785 0.00023 -0.10739 21 22 23 24 25 21 6 C 1S 1.08178 22 1PX 0.04520 1.05372 23 1PY -0.00928 0.00680 0.98993 24 1PZ -0.01068 0.02102 0.01998 1.13077 25 7 H 1S 0.00647 -0.00513 -0.00095 -0.00317 0.86747 26 8 H 1S -0.00903 0.00388 0.01297 -0.00690 -0.01282 27 9 H 1S 0.03533 -0.03328 -0.05110 0.01383 0.00501 28 10 H 1S 0.00030 0.00098 0.00635 -0.00801 0.00579 29 11 H 1S -0.01011 0.01047 0.00312 -0.00170 -0.01137 30 12 H 1S 0.04600 -0.05110 0.06769 0.00573 -0.00879 31 13 H 1S -0.02031 0.01854 -0.02248 -0.00531 -0.00801 32 14 H 1S 0.50238 0.25405 -0.10192 -0.79620 0.01107 33 15 H 1S 0.50837 0.66907 0.08182 0.50384 -0.00073 34 16 H 1S 0.00074 -0.00044 0.00324 0.00864 0.02184 26 27 28 29 30 26 8 H 1S 0.86755 27 9 H 1S 0.01558 0.87797 28 10 H 1S 0.06391 -0.00650 0.86756 29 11 H 1S -0.00650 -0.00376 0.01558 0.87796 30 12 H 1S 0.00235 -0.01101 -0.00045 0.00894 0.86797 31 13 H 1S -0.00045 0.00894 0.00235 -0.01101 -0.01713 32 14 H 1S 0.01039 0.00232 0.06109 -0.01438 -0.00384 33 15 H 1S 0.00579 -0.01137 -0.01283 0.00501 -0.00801 34 16 H 1S 0.06109 -0.01437 0.01039 0.00233 0.00898 31 32 33 34 31 13 H 1S 0.86797 32 14 H 1S 0.00898 0.86095 33 15 H 1S -0.00879 0.02184 0.86747 34 16 H 1S -0.00384 -0.01257 0.01107 0.86095 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08550 2 1PX 0.00000 1.00757 3 1PY 0.00000 0.00000 1.03963 4 1PZ 0.00000 0.00000 0.00000 1.11257 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08550 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00756 7 1PY 0.00000 1.03963 8 1PZ 0.00000 0.00000 1.11257 9 3 C 1S 0.00000 0.00000 0.00000 1.08178 10 1PX 0.00000 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0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.01835 17 5 C 1S 0.00000 1.10973 18 1PX 0.00000 0.00000 0.99957 19 1PY 0.00000 0.00000 0.00000 1.02898 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 1.08178 22 1PX 0.00000 1.05372 23 1PY 0.00000 0.00000 0.98993 24 1PZ 0.00000 0.00000 0.00000 1.13077 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 8 H 1S 0.86755 27 9 H 1S 0.00000 0.87797 28 10 H 1S 0.00000 0.00000 0.86756 29 11 H 1S 0.00000 0.00000 0.00000 0.87796 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 H 1S 0.86797 32 14 H 1S 0.00000 0.86095 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86095 Gross orbital populations: 1 1 1 C 1S 1.08550 2 1PX 1.00757 3 1PY 1.03963 4 1PZ 1.11257 5 2 C 1S 1.08550 6 1PX 1.00756 7 1PY 1.03963 8 1PZ 1.11257 9 3 C 1S 1.08178 10 1PX 1.05372 11 1PY 0.98993 12 1PZ 1.13076 13 4 C 1S 1.10973 14 1PX 0.99958 15 1PY 1.02897 16 1PZ 1.01835 17 5 C 1S 1.10973 18 1PX 0.99957 19 1PY 1.02898 20 1PZ 1.01835 21 6 C 1S 1.08178 22 1PX 1.05372 23 1PY 0.98993 24 1PZ 1.13077 25 7 H 1S 0.86747 26 8 H 1S 0.86755 27 9 H 1S 0.87797 28 10 H 1S 0.86756 29 11 H 1S 0.87796 30 12 H 1S 0.86797 31 13 H 1S 0.86797 32 14 H 1S 0.86095 33 15 H 1S 0.86747 34 16 H 1S 0.86095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245267 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156634 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256189 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867467 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867556 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867973 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867973 0.000000 0.000000 0.000000 14 H 0.000000 0.860952 0.000000 0.000000 15 H 0.000000 0.000000 0.867466 0.000000 16 H 0.000000 0.000000 0.000000 0.860950 Mulliken charges: 1 1 C -0.245268 2 C -0.245267 3 C -0.256189 4 C -0.156634 5 C -0.156634 6 C -0.256189 7 H 0.132533 8 H 0.132447 9 H 0.122035 10 H 0.132444 11 H 0.122035 12 H 0.132027 13 H 0.132027 14 H 0.139048 15 H 0.132534 16 H 0.139050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009211 2 C 0.009214 3 C 0.015394 4 C -0.024607 5 C -0.024607 6 C 0.015394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3716 Z= 0.0001 Tot= 0.3716 N-N= 1.464409242442D+02 E-N=-2.509567980326D+02 KE=-2.116771642276D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074174 -1.102612 2 O -0.949910 -0.977644 3 O -0.943727 -0.961583 4 O -0.789557 -0.800016 5 O -0.765557 -0.783396 6 O -0.643681 -0.666770 7 O -0.613939 -0.609339 8 O -0.552654 -0.577852 9 O -0.528764 -0.535130 10 O -0.508132 -0.473788 11 O -0.486570 -0.479528 12 O -0.478243 -0.493914 13 O -0.472660 -0.473787 14 O -0.418438 -0.440371 15 O -0.411935 -0.427114 16 O -0.401301 -0.410096 17 O -0.345609 -0.370918 18 V 0.055740 -0.251851 19 V 0.151696 -0.185184 20 V 0.153758 -0.180234 21 V 0.169442 -0.180566 22 V 0.173639 -0.189200 23 V 0.182561 -0.194449 24 V 0.209052 -0.223879 25 V 0.213400 -0.229219 26 V 0.218699 -0.234941 27 V 0.224121 -0.217976 28 V 0.228370 -0.225493 29 V 0.233952 -0.211881 30 V 0.237616 -0.187408 31 V 0.239425 -0.235693 32 V 0.241702 -0.235191 33 V 0.244141 -0.229700 34 V 0.246821 -0.202475 Total kinetic energy from orbitals=-2.116771642276D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|HYT215|03-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-1.5334607785,2.7041643744,-1.97994 27404|C,0.0011097127,2.7094922007,-1.9918568716|C,0.5434658752,4.14681 13684,-2.047072708|C,-0.1760849598,5.0690064155,-1.1066356582|C,-1.353 5582199,4.7758918751,-0.545366661|C,-2.0745261993,3.4783333534,-0.7670 953507|H,1.6281817074,4.1455087749,-1.8216294603|H,0.3814567689,2.2049 714724,-1.0828261221|H,0.3793198129,2.1278190105,-2.8514779125|H,-1.91 38333417,3.1640157712,-2.9123553573|H,-1.9126258407,1.66665442,-1.9679 034229|H,0.3256203013,6.0168129786,-0.9200710786|H,-1.854282817,5.4697 503192,0.1274559304|H,-1.9782767932,2.8581823601,0.1489869639|H,-3.159 101605,3.6639870912,-0.8962013381|H,0.4469254965,4.5463687545,-3.07862 23125||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=8.926e-00 9|RMSF=2.112e-005|Dipole=-0.0001147,-0.1295208,-0.0678432|PG=C01 [X(C6 H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:14:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5334607785,2.7041643744,-1.9799427404 C,0,0.0011097127,2.7094922007,-1.9918568716 C,0,0.5434658752,4.1468113684,-2.047072708 C,0,-0.1760849598,5.0690064155,-1.1066356582 C,0,-1.3535582199,4.7758918751,-0.545366661 C,0,-2.0745261993,3.4783333534,-0.7670953507 H,0,1.6281817074,4.1455087749,-1.8216294603 H,0,0.3814567689,2.2049714724,-1.0828261221 H,0,0.3793198129,2.1278190105,-2.8514779125 H,0,-1.9138333417,3.1640157712,-2.9123553573 H,0,-1.9126258407,1.66665442,-1.9679034229 H,0,0.3256203013,6.0168129786,-0.9200710786 H,0,-1.854282817,5.4697503192,0.1274559304 H,0,-1.9782767932,2.8581823601,0.1489869639 H,0,-3.159101605,3.6639870912,-0.8962013381 H,0,0.4469254965,4.5463687545,-3.0786223125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.107 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.107 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1104 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3369 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5009 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1104 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8754 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6091 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.2774 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.5357 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.095 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.3422 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8747 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.6091 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.2776 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.5357 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.0954 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3423 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5103 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.6956 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.8238 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.0359 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.6213 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 105.9367 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.4071 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 114.9255 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 121.6606 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 123.4079 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 121.6604 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 114.925 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5118 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 109.8238 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 109.695 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 108.6212 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 110.0351 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 105.9367 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.3296 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 61.7202 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 178.4679 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 61.7206 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -177.2296 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -60.482 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 178.4679 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -60.4823 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 56.2654 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 44.2165 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -76.9033 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 167.0537 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -76.877 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 162.0033 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) 45.9602 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 166.5252 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) 45.4055 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,15) -70.6376 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 44.225 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 167.0627 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -76.8939 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -76.868 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 45.9696 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 162.013 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 166.5338 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -70.6286 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,16) 45.4148 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -15.9205 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 165.0099 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) -138.5669 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,12) 42.3635 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 105.8837 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,12) -73.1859 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 1.457 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,13) -179.5267 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -179.5343 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,13) -0.518 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -15.9116 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,14) 105.8935 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,15) -138.5577 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 165.0117 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -73.1833 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) 42.3656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533461 2.704164 -1.979943 2 6 0 0.001110 2.709492 -1.991857 3 6 0 0.543466 4.146811 -2.047073 4 6 0 -0.176085 5.069006 -1.106636 5 6 0 -1.353558 4.775892 -0.545367 6 6 0 -2.074526 3.478333 -0.767095 7 1 0 1.628182 4.145509 -1.821629 8 1 0 0.381457 2.204971 -1.082826 9 1 0 0.379320 2.127819 -2.851478 10 1 0 -1.913833 3.164016 -2.912355 11 1 0 -1.912626 1.666654 -1.967903 12 1 0 0.325620 6.016813 -0.920071 13 1 0 -1.854283 5.469750 0.127456 14 1 0 -1.978277 2.858182 0.148987 15 1 0 -3.159102 3.663987 -0.896201 16 1 0 0.446925 4.546369 -3.078622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534626 0.000000 3 C 2.529696 1.537233 0.000000 4 C 2.863147 2.526326 1.500873 0.000000 5 C 2.526347 2.863122 2.499913 1.336930 0.000000 6 C 1.537234 2.529708 2.989831 2.499922 1.500872 7 H 3.478293 2.176806 1.107897 2.149289 3.304089 8 H 2.172768 1.107042 2.174111 2.917896 3.147820 9 H 2.179559 1.104688 2.179528 3.464611 3.915776 10 H 1.107041 2.172767 2.784407 3.147917 2.917994 11 H 1.104689 2.179557 3.491394 3.915783 3.464610 12 H 3.943748 3.491762 2.194196 1.088509 2.121304 13 H 3.491779 3.943728 3.496847 2.121303 1.088510 14 H 2.180350 2.919468 3.583633 3.116445 2.133075 15 H 2.176801 3.478284 3.907254 3.304051 2.149280 16 H 2.919374 2.180350 1.110433 2.133078 3.116377 6 7 8 9 10 6 C 0.000000 7 H 3.907328 0.000000 8 H 2.784419 2.421949 0.000000 9 H 3.491404 2.586758 1.770335 0.000000 10 H 2.174111 3.833912 3.087928 2.517134 0.000000 11 H 2.179526 4.324747 2.517134 2.499278 1.770334 12 H 3.496853 2.451786 3.815723 4.342521 4.137971 13 H 2.194190 4.204772 4.137885 5.003152 3.815811 14 H 1.110431 4.306632 2.740874 3.885162 3.077256 15 H 1.107899 4.899629 3.833942 4.324736 2.421888 16 H 3.583514 1.770900 3.077276 2.430133 2.740753 11 12 13 14 15 11 H 0.000000 12 H 5.003157 0.000000 13 H 4.342519 2.479631 0.000000 14 H 2.430077 4.053119 2.614598 0.000000 15 H 2.586810 4.204717 2.451776 1.770900 0.000000 16 H 3.885091 2.614625 4.053040 4.375962 4.306389 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 0.700980 -1.193805 0.312133 2 6 0 -0.700919 -1.193821 -0.312173 3 6 0 -1.490529 0.054221 0.114433 4 6 0 -0.667054 1.307038 0.044026 5 6 0 0.666970 1.307073 -0.044075 6 6 0 1.490534 0.054309 -0.114369 7 1 0 -2.394551 0.158187 -0.517524 8 1 0 -0.616193 -1.218983 -1.415681 9 1 0 -1.249398 -2.107651 -0.021619 10 1 0 0.616255 -1.219061 1.415639 11 1 0 1.249508 -2.107583 0.021507 12 1 0 -1.236904 2.233522 0.085874 13 1 0 1.236771 2.233590 -0.085885 14 1 0 1.858572 -0.070170 -1.154615 15 1 0 2.394462 0.158348 0.517716 16 1 0 -1.858411 -0.070287 1.154732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110763 4.5412321 2.5447280 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.324659307685 -2.255963628656 0.589846557918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.324544459117 -2.255995267857 -0.589921149521 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.816691325076 0.102462136919 0.216247303964 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.260550130261 2.469944034178 0.083196824890 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 C5 Shell 5 SP 6 bf 17 - 20 1.260390266572 2.470009605373 -0.083289292029 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 C6 Shell 6 SP 6 bf 21 - 24 2.816701487716 0.102629249876 -0.216125495312 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 H7 Shell 7 S 6 bf 25 - 25 -4.525045337973 0.298929351929 -0.977978992864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.164436675031 -2.303544825908 -2.675249500954 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 H9 Shell 9 S 6 bf 27 - 27 -2.361019702816 -3.982882514537 -0.040854093742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.164553265886 -2.303691909766 2.675169187864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.361228437261 -3.982754326729 0.040643087069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.337409279313 4.220744715746 0.162278704676 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 31 - 31 2.337158547031 4.220872602239 -0.162299027398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.512191299435 -0.132601289978 -2.181905401744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.524876645603 0.299235094717 0.978340809117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.511888085192 -0.132823676718 2.182126728518 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 146.4409242442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-24-cyclohexene.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) = -0.618505295640E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07417 -0.94991 -0.94373 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47824 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34561 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15376 0.16944 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07417 -0.94991 -0.94373 -0.78956 -0.76556 1 1 C 1S 0.37251 0.22644 -0.36345 -0.20710 0.36623 2 1PX -0.04601 0.15030 0.06393 0.15558 0.16478 3 1PY 0.07605 0.07419 0.06411 0.15981 -0.05114 4 1PZ -0.04220 -0.00835 0.02668 -0.00495 0.11797 5 2 C 1S 0.37251 -0.22643 -0.36345 -0.20711 -0.36622 6 1PX 0.04600 0.15030 -0.06393 -0.15558 0.16478 7 1PY 0.07605 -0.07418 0.06410 0.15980 0.05114 8 1PZ 0.04221 -0.00836 -0.02668 0.00497 0.11797 9 3 C 1S 0.35174 -0.47038 0.01432 0.37331 0.06238 10 1PX 0.09827 0.01247 0.01793 -0.14534 -0.01423 11 1PY -0.01019 -0.00211 0.18623 0.02903 0.26151 12 1PZ -0.01706 0.01386 0.01430 0.02720 0.08793 13 4 C 1S 0.33879 -0.20506 0.45368 -0.18035 0.25644 14 1PX 0.06331 0.16363 0.13823 -0.22761 -0.18870 15 1PY -0.09560 0.08122 0.05785 -0.17468 0.01225 16 1PZ -0.00421 -0.00984 -0.00670 0.01885 0.04224 17 5 C 1S 0.33879 0.20504 0.45369 -0.18036 -0.25643 18 1PX -0.06330 0.16365 -0.13823 0.22762 -0.18872 19 1PY -0.09560 -0.08121 0.05784 -0.17467 -0.01225 20 1PZ 0.00422 -0.00984 0.00671 -0.01884 0.04223 21 6 C 1S 0.35174 0.47039 0.01434 0.37330 -0.06239 22 1PX -0.09826 0.01248 -0.01794 0.14534 -0.01422 23 1PY -0.01019 0.00210 0.18623 0.02903 -0.26151 24 1PZ 0.01705 0.01385 -0.01430 -0.02718 0.08793 25 7 H 1S 0.12827 -0.22266 0.00404 0.22803 0.01977 26 8 H 1S 0.15404 -0.08947 -0.15304 -0.10279 -0.22762 27 9 H 1S 0.13759 -0.11151 -0.18052 -0.12503 -0.22128 28 10 H 1S 0.15404 0.08947 -0.15304 -0.10278 0.22762 29 11 H 1S 0.13759 0.11151 -0.18051 -0.12503 0.22128 30 12 H 1S 0.10639 -0.10336 0.19806 -0.09722 0.18343 31 13 H 1S 0.10639 0.10336 0.19806 -0.09723 -0.18342 32 14 H 1S 0.13932 0.20672 -0.00153 0.20599 -0.06218 33 15 H 1S 0.12827 0.22266 0.00405 0.22803 -0.01978 34 16 H 1S 0.13932 -0.20672 -0.00154 0.20600 0.06218 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 1 1 C 1S 0.13325 0.01384 -0.12671 -0.00853 0.04564 2 1PX -0.06078 0.12892 -0.14903 -0.20588 -0.30955 3 1PY -0.05471 -0.26610 0.16450 -0.14186 0.02832 4 1PZ 0.29144 0.03624 0.23899 -0.26224 0.05532 5 2 C 1S -0.13325 0.01385 0.12671 -0.00850 0.04563 6 1PX -0.06077 -0.12891 -0.14904 0.20587 0.30956 7 1PY 0.05468 -0.26611 -0.16448 -0.14191 0.02835 8 1PZ 0.29146 -0.03625 0.23892 0.26226 -0.05535 9 3 C 1S 0.16410 0.00407 -0.11725 0.00857 -0.02497 10 1PX -0.11782 -0.31389 0.20609 0.04374 0.11094 11 1PY -0.16425 -0.00025 -0.06497 0.06007 0.30163 12 1PZ 0.19078 0.01232 0.25318 0.44371 -0.10574 13 4 C 1S -0.25457 0.01573 0.14191 0.00072 0.00380 14 1PX 0.17419 -0.18378 -0.06959 -0.06665 -0.46468 15 1PY -0.09998 0.36182 0.11027 -0.01711 -0.04185 16 1PZ 0.06519 0.01108 0.15686 0.08704 0.01325 17 5 C 1S 0.25457 0.01572 -0.14192 0.00068 0.00381 18 1PX 0.17417 0.18375 -0.06960 0.06663 0.46469 19 1PY 0.10001 0.36182 -0.11026 -0.01716 -0.04181 20 1PZ 0.06519 -0.01108 0.15689 -0.08699 -0.01320 21 6 C 1S -0.16411 0.00407 0.11725 0.00860 -0.02498 22 1PX -0.11784 0.31389 0.20607 -0.04366 -0.11099 23 1PY 0.16423 -0.00023 0.06497 0.06009 0.30162 24 1PZ 0.19075 -0.01231 0.25330 -0.44365 0.10574 25 7 H 1S 0.05870 0.16961 -0.28156 -0.20106 -0.01253 26 8 H 1S -0.25365 0.03046 -0.11173 -0.17190 0.07831 27 9 H 1S -0.02322 0.19014 0.25642 0.05748 -0.11954 28 10 H 1S 0.25365 0.03046 0.11177 -0.17189 0.07829 29 11 H 1S 0.02322 0.19013 -0.25645 0.05742 -0.11951 30 12 H 1S -0.23658 0.27345 0.17101 0.01769 0.16182 31 13 H 1S 0.23659 0.27344 -0.17101 0.01763 0.16183 32 14 H 1S -0.22967 0.08186 -0.06693 0.28338 -0.13601 33 15 H 1S -0.05869 0.16960 0.28161 -0.20101 -0.01253 34 16 H 1S 0.22968 0.08184 0.06687 0.28340 -0.13599 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47824 -0.47266 -0.41844 -0.41194 1 1 C 1S 0.06606 -0.01035 -0.04034 -0.03225 0.00504 2 1PX -0.09563 0.15589 -0.00785 0.27646 0.36236 3 1PY 0.39106 0.03226 -0.28855 0.04200 0.00630 4 1PZ -0.08568 -0.31743 0.03344 0.39000 -0.24479 5 2 C 1S 0.06606 0.01035 0.04033 -0.03225 0.00504 6 1PX 0.09561 0.15588 -0.00788 -0.27646 -0.36236 7 1PY 0.39106 -0.03221 0.28854 0.04196 0.00627 8 1PZ 0.08572 -0.31744 0.03344 -0.38999 0.24479 9 3 C 1S 0.01579 0.01619 0.09656 -0.01736 0.03030 10 1PX 0.04404 -0.01687 0.45965 0.16622 0.29133 11 1PY -0.32316 0.09580 -0.00614 -0.00873 -0.07687 12 1PZ 0.03167 0.35530 -0.04696 0.24067 -0.11478 13 4 C 1S -0.07104 -0.03492 0.04206 0.00511 0.02501 14 1PX -0.04353 0.03543 -0.00523 -0.11828 -0.23166 15 1PY 0.33652 -0.07292 -0.28169 -0.00763 -0.03065 16 1PZ 0.00843 0.26864 -0.01287 0.06576 -0.00276 17 5 C 1S -0.07104 0.03490 -0.04206 0.00512 0.02501 18 1PX 0.04351 0.03537 -0.00524 0.11828 0.23167 19 1PY 0.33652 0.07297 0.28169 -0.00761 -0.03064 20 1PZ -0.00848 0.26865 -0.01288 -0.06575 0.00281 21 6 C 1S 0.01579 -0.01619 -0.09657 -0.01736 0.03030 22 1PX -0.04402 -0.01687 0.45966 -0.16621 -0.29133 23 1PY -0.32316 -0.09585 0.00617 -0.00878 -0.07688 24 1PZ -0.03170 0.35530 -0.04694 -0.24068 0.11476 25 7 H 1S -0.05379 -0.12833 -0.21966 -0.23895 -0.13742 26 8 H 1S -0.02914 0.24709 -0.00964 0.29069 -0.23064 27 9 H 1S -0.23257 -0.09811 -0.15593 -0.01627 0.20811 28 10 H 1S -0.02914 -0.24708 0.00966 0.29070 -0.23064 29 11 H 1S -0.23257 0.09810 0.15593 -0.01631 0.20812 30 12 H 1S 0.19559 -0.07604 -0.16589 0.05354 0.10157 31 13 H 1S 0.19559 0.07604 0.16589 0.05356 0.10157 32 14 H 1S 0.04747 -0.25481 0.09800 0.14002 -0.15129 33 15 H 1S -0.05380 0.12835 0.21964 -0.23897 -0.13740 34 16 H 1S 0.04745 0.25482 -0.09797 0.14004 -0.15127 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34561 0.05574 0.15170 0.15376 1 1 C 1S 0.01656 -0.00367 -0.02053 0.11123 -0.05642 2 1PX 0.00507 -0.04033 -0.01798 0.13111 0.54873 3 1PY 0.33766 -0.03779 -0.03029 0.30821 0.19290 4 1PZ 0.04178 0.04005 0.01117 -0.08402 0.09590 5 2 C 1S -0.01656 0.00367 -0.02054 0.11119 0.05648 6 1PX 0.00513 -0.04033 0.01799 -0.13135 0.54869 7 1PY -0.33767 0.03780 -0.03030 0.30826 -0.19274 8 1PZ 0.04180 0.04004 -0.01117 0.08399 0.09592 9 3 C 1S 0.00212 0.00041 0.00800 -0.01873 0.11420 10 1PX 0.00710 -0.01551 0.00965 -0.01701 0.23304 11 1PY 0.38143 0.00607 -0.01531 0.47166 -0.17684 12 1PZ -0.03427 -0.21401 0.01012 0.06441 -0.06436 13 4 C 1S 0.00560 -0.00029 0.00094 -0.09776 -0.01319 14 1PX -0.02669 0.04005 -0.04928 0.10120 0.11264 15 1PY -0.33266 -0.00772 -0.00005 0.27043 0.02595 16 1PZ -0.03195 0.62641 -0.68990 -0.03726 0.00040 17 5 C 1S -0.00560 0.00028 0.00091 -0.09776 0.01317 18 1PX -0.02671 0.04001 0.04926 -0.10125 0.11261 19 1PY 0.33265 0.00774 -0.00002 0.27043 -0.02587 20 1PZ -0.03196 0.62641 0.68990 0.03724 0.00042 21 6 C 1S -0.00212 -0.00042 0.00801 -0.01870 -0.11422 22 1PX 0.00714 -0.01548 -0.00966 0.01691 0.23308 23 1PY -0.38142 -0.00608 -0.01529 0.47160 0.17703 24 1PZ -0.03425 -0.21402 -0.01012 -0.06439 -0.06437 25 7 H 1S 0.04334 0.13323 -0.08202 -0.01076 0.13885 26 8 H 1S -0.03864 -0.04043 0.00443 0.00865 0.00164 27 9 H 1S 0.24247 -0.00102 -0.00175 0.14604 0.07998 28 10 H 1S 0.03860 0.04045 0.00443 0.00867 -0.00164 29 11 H 1S -0.24247 0.00101 -0.00175 0.14607 -0.07992 30 12 H 1S -0.24169 -0.00392 0.00192 -0.15884 0.07872 31 13 H 1S 0.24169 0.00391 0.00194 -0.15881 -0.07878 32 14 H 1S 0.06500 0.18920 0.11213 0.00740 -0.03374 33 15 H 1S -0.04332 -0.13324 -0.08203 -0.01071 -0.13885 34 16 H 1S -0.06501 -0.18920 0.11214 0.00739 0.03372 21 22 23 24 25 V V V V V Eigenvalues -- 0.16944 0.17364 0.18256 0.20905 0.21340 1 1 C 1S -0.20449 -0.12858 -0.19088 -0.10852 -0.02822 2 1PX 0.07847 -0.12100 0.18694 0.21432 0.07798 3 1PY -0.25392 -0.23916 -0.08547 -0.21039 -0.07322 4 1PZ 0.23659 0.11064 0.29494 -0.10266 -0.15187 5 2 C 1S 0.20451 -0.12856 0.19088 0.10852 -0.02827 6 1PX 0.07845 0.12107 0.18693 0.21425 -0.07808 7 1PY 0.25394 -0.23914 0.08546 0.21036 -0.07331 8 1PZ 0.23662 -0.11065 0.29494 -0.10253 0.15191 9 3 C 1S -0.01148 0.25474 -0.14206 -0.01919 0.01395 10 1PX 0.04339 0.40707 -0.26197 -0.17422 0.15925 11 1PY 0.43468 0.04402 -0.12557 0.05010 -0.01468 12 1PZ 0.08190 -0.14244 0.14912 -0.26770 0.38590 13 4 C 1S -0.17030 -0.16453 0.10566 -0.05476 -0.03603 14 1PX 0.17947 0.12868 -0.29061 -0.17617 0.01776 15 1PY 0.22470 0.28742 -0.15673 0.03096 0.01940 16 1PZ -0.02121 0.02396 0.00936 0.03865 -0.08699 17 5 C 1S 0.17032 -0.16450 -0.10567 0.05476 -0.03611 18 1PX 0.17950 -0.12866 -0.29063 -0.17617 -0.01764 19 1PY -0.22471 0.28739 0.15674 -0.03095 0.01942 20 1PZ -0.02117 -0.02398 0.00934 0.03869 0.08697 21 6 C 1S 0.01146 0.25473 0.14208 0.01919 0.01396 22 1PX 0.04345 -0.40706 -0.26202 -0.17423 -0.15913 23 1PY -0.43467 0.04396 0.12557 -0.05011 -0.01467 24 1PZ 0.08189 0.14238 0.14909 -0.26788 -0.38579 25 7 H 1S 0.07358 0.06492 0.00760 -0.29023 0.34345 26 8 H 1S 0.11209 -0.03988 0.18300 -0.22308 0.18736 27 9 H 1S 0.03365 -0.01089 -0.09407 0.23159 -0.12311 28 10 H 1S -0.11209 -0.03987 -0.18299 0.22319 0.18727 29 11 H 1S -0.03365 -0.01091 0.09408 -0.23169 -0.12303 30 12 H 1S 0.05047 -0.05809 -0.13519 -0.07790 0.02228 31 13 H 1S -0.05046 -0.05811 0.13519 0.07788 0.02225 32 14 H 1S 0.00869 0.10238 0.16294 -0.22877 -0.33439 33 15 H 1S -0.07359 0.06490 -0.00759 0.29037 0.34331 34 16 H 1S -0.00870 0.10239 -0.16295 0.22863 -0.33449 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23762 1 1 C 1S -0.12858 -0.01859 -0.05137 0.03209 0.14491 2 1PX -0.14942 0.07366 -0.01646 0.13679 0.03998 3 1PY 0.21204 -0.23747 -0.08455 -0.07592 -0.14670 4 1PZ 0.18862 -0.25274 0.02698 -0.23809 0.06341 5 2 C 1S -0.12856 0.01862 0.05137 0.03212 -0.14490 6 1PX 0.14944 0.07362 -0.01645 -0.13679 0.03996 7 1PY 0.21213 0.23745 0.08455 -0.07598 0.14669 8 1PZ -0.18867 -0.25269 0.02695 0.23809 0.06343 9 3 C 1S -0.12637 -0.04611 -0.28330 -0.06819 0.03442 10 1PX 0.11445 0.02576 0.01740 0.02581 -0.19942 11 1PY -0.02083 -0.04425 -0.01981 0.15821 -0.03648 12 1PZ 0.08077 0.31884 -0.08090 -0.14705 -0.01496 13 4 C 1S -0.14902 0.04730 0.43905 -0.23780 0.07805 14 1PX 0.10285 -0.01396 0.26860 0.19626 0.32210 15 1PY -0.15993 -0.02580 0.01147 -0.16095 -0.32324 16 1PZ -0.02457 -0.02538 -0.01021 0.01083 -0.01687 17 5 C 1S -0.14902 -0.04728 -0.43904 -0.23781 -0.07809 18 1PX -0.10287 -0.01395 0.26861 -0.19627 0.32204 19 1PY -0.15995 0.02582 -0.01146 -0.16101 0.32323 20 1PZ 0.02456 -0.02539 -0.01024 -0.01084 -0.01686 21 6 C 1S -0.12637 0.04614 0.28331 -0.06818 -0.03441 22 1PX -0.11445 0.02575 0.01743 -0.02580 -0.19941 23 1PY -0.02083 0.04426 0.01981 0.15820 0.03649 24 1PZ -0.08075 0.31888 -0.08088 0.14704 -0.01495 25 7 H 1S 0.21490 0.23390 0.16111 -0.03340 -0.16108 26 8 H 1S -0.12426 -0.26857 -0.01029 0.19539 0.14758 27 9 H 1S 0.37423 0.27129 0.00193 -0.19449 0.19156 28 10 H 1S -0.12418 0.26859 0.01025 0.19540 -0.14757 29 11 H 1S 0.37416 -0.27136 -0.00191 -0.19444 -0.19157 30 12 H 1S 0.28718 -0.02393 -0.20991 0.36681 0.32604 31 13 H 1S 0.28720 0.02389 0.20990 0.36686 -0.32597 32 14 H 1S 0.03827 0.25053 -0.25776 0.18179 0.06382 33 15 H 1S 0.21489 -0.23396 -0.16114 -0.03343 0.16105 34 16 H 1S 0.03824 -0.25053 0.25776 0.18181 -0.06379 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.00622 0.38486 -0.36156 -0.11616 2 1PX -0.05962 0.00738 -0.12248 0.05376 3 1PY -0.01813 -0.10913 0.09233 0.10913 4 1PZ 0.08661 0.07687 -0.25040 -0.03900 5 2 C 1S -0.00629 -0.38477 -0.36165 0.11617 6 1PX 0.05961 0.00733 0.12248 0.05376 7 1PY -0.01811 0.10910 0.09234 -0.10913 8 1PZ -0.08661 0.07684 0.25042 -0.03903 9 3 C 1S 0.37880 0.10756 0.07027 0.30935 10 1PX -0.18814 0.06566 -0.03340 -0.17661 11 1PY 0.04339 -0.05304 -0.08488 0.02550 12 1PZ 0.09224 -0.01179 -0.09176 0.05261 13 4 C 1S -0.14742 0.06214 0.04990 0.23651 14 1PX 0.14451 -0.09650 -0.04294 0.23033 15 1PY -0.02920 0.23107 0.03671 0.20086 16 1PZ -0.02350 0.01045 0.02339 -0.01842 17 5 C 1S -0.14741 -0.06213 0.04988 -0.23650 18 1PX -0.14457 -0.09648 0.04294 0.23034 19 1PY -0.02926 -0.23108 0.03665 -0.20084 20 1PZ 0.02350 0.01044 -0.02339 -0.01842 21 6 C 1S 0.37878 -0.10765 0.07023 -0.30934 22 1PX 0.18817 0.06561 0.03341 -0.17661 23 1PY 0.04342 0.05306 -0.08487 -0.02552 24 1PZ -0.09223 -0.01178 0.09176 0.05259 25 7 H 1S -0.30959 -0.03078 -0.10588 -0.25760 26 8 H 1S -0.05747 0.31221 0.41651 -0.10829 27 9 H 1S 0.04505 0.29763 0.25495 -0.10303 28 10 H 1S -0.05752 -0.31230 0.41643 0.10827 29 11 H 1S 0.04500 -0.29770 0.25487 0.10302 30 12 H 1S 0.18891 -0.24387 -0.07383 -0.18777 31 13 H 1S 0.18896 0.24385 -0.07377 0.18777 32 14 H 1S -0.34409 0.04489 -0.00541 0.25742 33 15 H 1S -0.30958 0.03087 -0.10586 0.25758 34 16 H 1S -0.34409 -0.04482 -0.00543 -0.25742 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08550 2 1PX 0.01503 1.00757 3 1PY -0.03553 -0.03968 1.03963 4 1PZ 0.02750 -0.02914 0.03518 1.11257 5 2 C 1S 0.20061 -0.40138 0.01657 -0.18191 1.08550 6 1PX 0.40138 -0.60091 0.00797 -0.31602 -0.01503 7 1PY 0.01658 -0.00798 0.08800 -0.00253 -0.03553 8 1PZ 0.18191 -0.31602 0.00253 -0.06753 -0.02750 9 3 C 1S -0.00373 0.00562 -0.00607 -0.01209 0.20015 10 1PX -0.00568 0.01581 0.00741 0.00723 0.24387 11 1PY 0.00299 -0.01826 0.01372 0.00462 -0.34577 12 1PZ -0.00952 0.00455 0.01157 0.00092 -0.11795 13 4 C 1S -0.02270 0.00671 -0.01596 0.01129 -0.00005 14 1PX -0.00740 -0.02200 -0.01602 0.00228 -0.00431 15 1PY 0.01465 -0.01604 0.00095 -0.01016 0.00578 16 1PZ -0.01527 -0.01365 -0.01870 0.00682 -0.00311 17 5 C 1S -0.00005 0.00662 -0.00628 -0.00627 -0.02270 18 1PX 0.00431 0.01039 -0.01222 -0.00396 0.00740 19 1PY 0.00579 0.01065 0.01735 -0.00014 0.01465 20 1PZ 0.00311 -0.00757 0.00773 -0.00845 0.01527 21 6 C 1S 0.20015 0.21026 0.36590 -0.12926 -0.00373 22 1PX -0.24386 -0.13422 -0.36017 0.12685 0.00568 23 1PY -0.34579 -0.33477 -0.45909 0.19246 0.00299 24 1PZ 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0.98993 12 1PZ -0.01997 1.13076 13 4 C 1S 0.39319 -0.03084 1.10973 14 1PX -0.34603 0.03042 -0.04117 0.99958 15 1PY -0.46658 0.04550 0.04519 -0.03500 1.02897 16 1PZ 0.02614 0.14615 0.00064 -0.00120 0.00287 17 5 C 1S -0.00126 -0.00112 0.32666 0.50996 -0.02051 18 1PX 0.02485 -0.00461 -0.50996 -0.59490 0.00840 19 1PY 0.01303 -0.00016 -0.02054 -0.00843 0.13180 20 1PZ 0.00428 -0.07083 0.03230 0.10666 -0.00159 21 6 C 1S -0.00823 0.00413 0.00064 -0.00822 0.00950 22 1PX 0.00837 -0.00450 0.00968 0.02025 0.00431 23 1PY -0.02739 -0.00058 -0.00126 -0.02485 0.01303 24 1PZ 0.00058 0.00468 0.00112 -0.00461 0.00015 25 7 H 1S 0.08176 -0.50375 -0.00584 -0.00459 0.00488 26 8 H 1S 0.00635 0.00801 -0.00162 0.00380 0.00191 27 9 H 1S 0.00312 0.00170 0.03627 -0.02945 -0.04841 28 10 H 1S 0.01297 0.00690 0.00057 0.00332 -0.00145 29 11 H 1S -0.05110 -0.01383 0.00967 0.00075 -0.00545 30 12 H 1S -0.02249 0.00531 0.56867 -0.41787 0.68300 31 13 H 1S 0.06770 -0.00573 -0.01954 -0.01719 0.00672 32 14 H 1S 0.00324 -0.00864 0.01569 0.02786 0.00024 33 15 H 1S -0.00095 0.00317 0.02908 0.03366 0.00074 34 16 H 1S -0.10194 0.79623 -0.00017 0.00178 0.00217 16 17 18 19 20 16 1PZ 1.01835 17 5 C 1S -0.03232 1.10973 18 1PX 0.10664 0.04116 0.99957 19 1PY 0.00162 0.04519 0.03500 1.02898 20 1PZ 0.96759 -0.00065 -0.00121 -0.00287 1.01835 21 6 C 1S 0.00392 0.23081 0.21613 -0.37396 -0.01538 22 1PX -0.01093 -0.28236 -0.15610 0.38494 0.02509 23 1PY -0.00428 0.39317 0.34604 -0.46653 -0.02611 24 1PZ -0.07084 0.03080 0.03039 -0.04544 0.14616 25 7 H 1S -0.02946 0.02908 -0.03367 0.00074 0.08187 26 8 H 1S 0.00794 0.00057 -0.00332 -0.00145 -0.00952 27 9 H 1S -0.00416 0.00967 -0.00075 -0.00545 -0.00490 28 10 H 1S 0.00952 -0.00161 -0.00379 0.00190 -0.00794 29 11 H 1S 0.00490 0.03627 0.02946 -0.04840 0.00417 30 12 H 1S 0.03028 -0.01954 0.01719 0.00672 -0.00169 31 13 H 1S 0.00169 0.56867 0.41783 0.68302 -0.03027 32 14 H 1S 0.10739 -0.00017 -0.00178 0.00216 -0.04102 33 15 H 1S -0.08189 -0.00584 0.00459 0.00488 0.02946 34 16 H 1S 0.04103 0.01569 -0.02785 0.00023 -0.10739 21 22 23 24 25 21 6 C 1S 1.08178 22 1PX 0.04520 1.05372 23 1PY -0.00928 0.00680 0.98993 24 1PZ -0.01068 0.02102 0.01998 1.13077 25 7 H 1S 0.00647 -0.00513 -0.00095 -0.00317 0.86747 26 8 H 1S -0.00903 0.00388 0.01297 -0.00690 -0.01282 27 9 H 1S 0.03533 -0.03328 -0.05110 0.01383 0.00501 28 10 H 1S 0.00030 0.00098 0.00635 -0.00801 0.00579 29 11 H 1S -0.01011 0.01047 0.00312 -0.00170 -0.01137 30 12 H 1S 0.04600 -0.05110 0.06769 0.00573 -0.00879 31 13 H 1S -0.02031 0.01854 -0.02248 -0.00531 -0.00801 32 14 H 1S 0.50238 0.25405 -0.10192 -0.79620 0.01107 33 15 H 1S 0.50837 0.66907 0.08182 0.50384 -0.00073 34 16 H 1S 0.00074 -0.00044 0.00324 0.00864 0.02184 26 27 28 29 30 26 8 H 1S 0.86755 27 9 H 1S 0.01558 0.87797 28 10 H 1S 0.06391 -0.00650 0.86756 29 11 H 1S -0.00650 -0.00376 0.01558 0.87796 30 12 H 1S 0.00235 -0.01101 -0.00045 0.00894 0.86797 31 13 H 1S -0.00045 0.00894 0.00235 -0.01101 -0.01713 32 14 H 1S 0.01039 0.00232 0.06109 -0.01438 -0.00384 33 15 H 1S 0.00579 -0.01137 -0.01283 0.00501 -0.00801 34 16 H 1S 0.06109 -0.01437 0.01039 0.00233 0.00898 31 32 33 34 31 13 H 1S 0.86797 32 14 H 1S 0.00898 0.86095 33 15 H 1S -0.00879 0.02184 0.86747 34 16 H 1S -0.00384 -0.01257 0.01107 0.86095 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08550 2 1PX 0.00000 1.00757 3 1PY 0.00000 0.00000 1.03963 4 1PZ 0.00000 0.00000 0.00000 1.11257 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08550 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00756 7 1PY 0.00000 1.03963 8 1PZ 0.00000 0.00000 1.11257 9 3 C 1S 0.00000 0.00000 0.00000 1.08178 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05372 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98993 12 1PZ 0.00000 1.13076 13 4 C 1S 0.00000 0.00000 1.10973 14 1PX 0.00000 0.00000 0.00000 0.99958 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02897 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.01835 17 5 C 1S 0.00000 1.10973 18 1PX 0.00000 0.00000 0.99957 19 1PY 0.00000 0.00000 0.00000 1.02898 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 1.08178 22 1PX 0.00000 1.05372 23 1PY 0.00000 0.00000 0.98993 24 1PZ 0.00000 0.00000 0.00000 1.13077 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 8 H 1S 0.86755 27 9 H 1S 0.00000 0.87797 28 10 H 1S 0.00000 0.00000 0.86756 29 11 H 1S 0.00000 0.00000 0.00000 0.87796 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 H 1S 0.86797 32 14 H 1S 0.00000 0.86095 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86095 Gross orbital populations: 1 1 1 C 1S 1.08550 2 1PX 1.00757 3 1PY 1.03963 4 1PZ 1.11257 5 2 C 1S 1.08550 6 1PX 1.00756 7 1PY 1.03963 8 1PZ 1.11257 9 3 C 1S 1.08178 10 1PX 1.05372 11 1PY 0.98993 12 1PZ 1.13076 13 4 C 1S 1.10973 14 1PX 0.99958 15 1PY 1.02897 16 1PZ 1.01835 17 5 C 1S 1.10973 18 1PX 0.99957 19 1PY 1.02898 20 1PZ 1.01835 21 6 C 1S 1.08178 22 1PX 1.05372 23 1PY 0.98993 24 1PZ 1.13077 25 7 H 1S 0.86747 26 8 H 1S 0.86755 27 9 H 1S 0.87797 28 10 H 1S 0.86756 29 11 H 1S 0.87796 30 12 H 1S 0.86797 31 13 H 1S 0.86797 32 14 H 1S 0.86095 33 15 H 1S 0.86747 34 16 H 1S 0.86095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245267 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156634 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256189 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867467 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867556 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867973 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867973 0.000000 0.000000 0.000000 14 H 0.000000 0.860952 0.000000 0.000000 15 H 0.000000 0.000000 0.867466 0.000000 16 H 0.000000 0.000000 0.000000 0.860950 Mulliken charges: 1 1 C -0.245268 2 C -0.245267 3 C -0.256189 4 C -0.156634 5 C -0.156634 6 C -0.256189 7 H 0.132533 8 H 0.132447 9 H 0.122035 10 H 0.132444 11 H 0.122035 12 H 0.132027 13 H 0.132027 14 H 0.139048 15 H 0.132534 16 H 0.139050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009211 2 C 0.009214 3 C 0.015394 4 C -0.024607 5 C -0.024607 6 C 0.015394 APT charges: 1 1 C -0.217300 2 C -0.217299 3 C -0.292126 4 C -0.129119 5 C -0.129115 6 C -0.292131 7 H 0.134513 8 H 0.117544 9 H 0.113937 10 H 0.117542 11 H 0.113937 12 H 0.139657 13 H 0.139656 14 H 0.132882 15 H 0.134513 16 H 0.132880 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014179 2 C 0.014182 3 C -0.024733 4 C 0.010538 5 C 0.010542 6 C -0.024736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3716 Z= 0.0001 Tot= 0.3716 N-N= 1.464409242442D+02 E-N=-2.509567980228D+02 KE=-2.116771642509D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074174 -1.102612 2 O -0.949910 -0.977644 3 O -0.943727 -0.961583 4 O -0.789557 -0.800016 5 O -0.765557 -0.783396 6 O -0.643681 -0.666770 7 O -0.613939 -0.609339 8 O -0.552654 -0.577852 9 O -0.528764 -0.535130 10 O -0.508132 -0.473788 11 O -0.486570 -0.479528 12 O -0.478243 -0.493914 13 O -0.472660 -0.473787 14 O -0.418438 -0.440371 15 O -0.411935 -0.427114 16 O -0.401301 -0.410096 17 O -0.345609 -0.370918 18 V 0.055740 -0.251851 19 V 0.151696 -0.185184 20 V 0.153758 -0.180234 21 V 0.169442 -0.180566 22 V 0.173639 -0.189200 23 V 0.182561 -0.194449 24 V 0.209052 -0.223879 25 V 0.213400 -0.229219 26 V 0.218699 -0.234941 27 V 0.224121 -0.217976 28 V 0.228370 -0.225493 29 V 0.233952 -0.211881 30 V 0.237616 -0.187408 31 V 0.239425 -0.235693 32 V 0.241702 -0.235191 33 V 0.244141 -0.229700 34 V 0.246821 -0.202475 Total kinetic energy from orbitals=-2.116771642509D+01 Exact polarizability: 59.567 0.001 39.691 -2.193 0.000 28.850 Approx polarizability: 42.263 0.000 26.401 -1.783 0.000 20.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3920 -0.1463 -0.0104 0.0195 2.5802 3.2798 Low frequencies --- 119.4332 243.6277 343.2985 Diagonal vibrational polarizability: 3.6254199 1.9679866 6.5529259 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 -- 119.4332 243.6277 343.2985 Red. masses -- 1.7420 1.7373 1.8422 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8574 0.2432 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 2 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 3 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 4 6 0.02 0.00 0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 5 6 0.02 0.00 0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 6 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 0.05 0.01 0.04 7 1 0.15 0.05 -0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 8 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 9 1 0.01 0.00 0.19 -0.04 0.03 0.44 0.01 0.01 0.05 10 1 0.02 0.21 0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 11 1 0.01 0.00 0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 12 1 0.03 0.00 0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 13 1 0.03 0.00 0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 14 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 0.35 -0.07 0.17 15 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 16 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.17 4 5 6 A A A Frequencies -- 469.4374 480.0982 672.2085 Red. masses -- 2.7733 4.2421 1.7014 Frc consts -- 0.3601 0.5761 0.4530 IR Inten -- 7.2781 0.2504 43.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 2 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 3 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 4 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 5 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 6 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 7 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 8 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.02 9 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 10 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.02 11 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 12 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 13 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 14 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 15 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 16 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 7 8 9 A A A Frequencies -- 763.9393 806.1469 918.5067 Red. masses -- 1.3110 1.3468 2.3141 Frc consts -- 0.4508 0.5157 1.1503 IR Inten -- 31.3290 6.5455 18.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.01 0.04 0.06 -0.09 0.13 0.04 2 6 0.01 -0.01 -0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 3 6 0.03 0.02 0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 4 6 -0.03 0.05 0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 5 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 6 6 0.03 -0.02 0.03 0.04 0.01 0.09 0.12 0.02 0.01 7 1 0.13 0.08 -0.11 -0.25 0.03 0.27 0.23 -0.03 -0.17 8 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 9 1 0.03 0.04 0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 10 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 11 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 12 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 13 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 14 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 15 1 0.13 -0.08 -0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 16 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 -0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1453 942.4461 960.6950 Red. masses -- 1.6662 1.5033 1.9398 Frc consts -- 0.8475 0.7867 1.0548 IR Inten -- 5.9344 4.4371 0.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 2 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 3 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 4 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 5 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 6 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 7 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 8 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 9 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 10 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 11 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 12 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 13 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 14 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 15 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 16 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 994.9439 1027.8783 1071.6575 Red. masses -- 1.9167 2.1218 2.0037 Frc consts -- 1.1179 1.3208 1.3558 IR Inten -- 15.7976 9.1561 0.9053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 0.02 -0.02 0.12 2 6 -0.05 0.10 0.02 0.06 0.01 0.03 -0.02 -0.02 -0.12 3 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 4 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 5 6 -0.05 0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 6 6 0.14 0.02 -0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 7 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 8 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 9 1 -0.41 0.30 0.05 0.36 -0.17 0.09 -0.01 0.04 0.13 10 1 0.04 0.05 0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 11 1 -0.41 -0.30 0.05 -0.36 -0.17 -0.09 0.01 0.04 -0.13 12 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 -0.01 0.04 0.21 13 1 -0.32 0.23 0.03 0.24 0.01 0.03 0.01 0.04 -0.21 14 1 0.04 0.03 -0.03 0.05 -0.17 0.01 0.29 -0.33 0.06 15 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 16 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.06 16 17 18 A A A Frequencies -- 1108.8562 1122.1986 1156.1243 Red. masses -- 1.1195 1.2313 1.1448 Frc consts -- 0.8110 0.9136 0.9016 IR Inten -- 4.2200 1.7885 0.9651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 2 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 3 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 4 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 5 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 6 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 7 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 8 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 9 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 10 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 11 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 12 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 13 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 14 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 15 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 16 1 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 1168.6967 1184.4404 1193.2290 Red. masses -- 1.2400 1.4384 1.3893 Frc consts -- 0.9979 1.1889 1.1654 IR Inten -- 0.1105 1.4572 0.1890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.05 -0.08 -0.01 -0.11 0.03 0.06 -0.06 2 6 0.05 -0.04 -0.05 0.08 -0.01 0.11 0.03 -0.06 -0.06 3 6 -0.01 0.05 0.02 -0.01 0.03 -0.01 -0.02 0.07 0.05 4 6 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.01 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 0.01 6 6 0.01 0.05 -0.02 0.01 0.03 0.01 -0.02 -0.07 0.05 7 1 0.03 -0.01 -0.04 -0.01 0.16 0.04 0.03 0.17 -0.01 8 1 -0.15 -0.04 -0.06 0.22 0.04 0.09 0.36 -0.25 -0.02 9 1 0.42 -0.23 0.07 0.03 -0.04 -0.04 -0.07 0.02 -0.04 10 1 0.15 -0.04 0.06 -0.22 0.04 -0.09 0.36 0.25 -0.02 11 1 -0.42 -0.23 -0.07 -0.03 -0.04 0.04 -0.07 -0.02 -0.04 12 1 0.34 0.20 -0.03 0.32 0.20 0.00 -0.17 -0.11 0.01 13 1 -0.34 0.20 0.03 -0.32 0.20 0.00 -0.17 0.11 0.01 14 1 -0.02 0.26 -0.05 -0.07 -0.49 0.04 -0.04 -0.46 0.08 15 1 -0.03 -0.01 0.04 0.01 0.16 -0.04 0.03 -0.17 -0.01 16 1 0.02 0.26 0.05 0.07 -0.49 -0.04 -0.04 0.46 0.08 22 23 24 A A A Frequencies -- 1225.9959 1268.1673 1269.7246 Red. masses -- 1.0651 1.0977 1.1223 Frc consts -- 0.9432 1.0401 1.0660 IR Inten -- 0.9930 58.6940 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 7 1 0.01 0.31 0.03 -0.26 -0.04 0.41 -0.25 -0.04 0.41 8 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 9 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 10 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 11 1 -0.18 -0.10 -0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 12 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 13 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 14 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 15 1 -0.01 0.31 -0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 16 1 0.03 0.23 0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.4397 1288.9904 1293.2231 Red. masses -- 2.0691 1.1010 1.2411 Frc consts -- 2.0081 1.0778 1.2229 IR Inten -- 0.0445 19.3791 8.7211 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 2 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 3 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 4 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 7 1 0.10 -0.09 -0.12 0.04 -0.02 -0.07 -0.03 -0.10 0.04 8 1 0.33 -0.25 0.05 0.27 0.41 -0.01 0.17 0.48 -0.02 9 1 0.09 -0.10 -0.11 0.04 0.10 0.48 -0.11 0.15 0.41 10 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 0.17 -0.48 -0.02 11 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 -0.11 -0.15 0.41 12 1 0.38 0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 13 1 -0.38 0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 14 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 -0.06 0.10 -0.04 15 1 -0.10 -0.09 0.12 -0.04 -0.02 0.07 -0.03 0.10 0.04 16 1 0.07 0.04 0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.0732 1323.8068 1344.7881 Red. masses -- 1.8196 1.2996 1.7427 Frc consts -- 1.8344 1.3419 1.8569 IR Inten -- 11.6999 4.0036 25.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 2 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 3 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 4 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 5 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 6 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 7 1 -0.01 -0.21 -0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 8 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 9 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 10 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 11 1 -0.28 -0.04 -0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 12 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 13 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 14 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 15 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 16 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.2926 1801.2374 2663.7305 Red. masses -- 2.0038 9.2583 1.0776 Frc consts -- 2.1653 17.6981 4.5050 IR Inten -- 1.0884 0.6454 1.2922 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 2 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 3 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 -0.04 4 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 5 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 6 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 0.04 7 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 0.29 -0.03 0.18 8 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.36 9 1 -0.31 0.18 0.00 -0.03 0.02 0.01 0.14 0.23 -0.06 10 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.36 11 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 -0.14 0.23 0.06 12 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 13 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 14 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 0.15 -0.05 -0.38 15 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 -0.29 -0.03 -0.18 16 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 -0.15 -0.05 0.38 34 35 36 A A A Frequencies -- 2665.6422 2678.0731 2686.6275 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5226 4.5902 4.6343 IR Inten -- 26.6019 10.3643 77.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 3 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 0.01 0.01 0.02 7 1 0.35 -0.03 0.22 0.28 -0.03 0.17 -0.21 0.02 -0.13 8 1 0.01 -0.01 -0.23 -0.02 0.03 0.39 0.02 -0.03 -0.39 9 1 0.10 0.17 -0.04 -0.18 -0.30 0.08 0.25 0.42 -0.11 10 1 0.01 0.01 -0.23 0.02 0.03 -0.39 0.02 0.03 -0.39 11 1 0.10 -0.17 -0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 12 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 1 -0.18 0.06 0.44 0.12 -0.04 -0.29 0.08 -0.02 -0.17 15 1 0.35 0.03 0.22 -0.28 -0.03 -0.17 -0.21 -0.02 -0.13 16 1 -0.18 -0.06 0.44 -0.12 -0.04 0.29 0.08 0.02 -0.17 37 38 39 A A A Frequencies -- 2738.6871 2740.1247 2743.8088 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6288 4.6407 4.6338 IR Inten -- 57.5923 2.5268 25.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 3 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 7 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.46 9 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.27 0.44 -0.15 10 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 11 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.27 0.44 0.15 12 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 13 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 14 1 -0.15 0.06 0.44 -0.15 0.06 0.45 0.01 0.00 -0.04 15 1 -0.41 -0.05 -0.30 -0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 -0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7973 2747.8026 2759.5581 Red. masses -- 1.0665 1.0549 1.0771 Frc consts -- 4.7376 4.6929 4.8326 IR Inten -- 83.7537 25.2676 48.8864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 4 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 5 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.04 0.00 -0.03 -0.04 0.00 -0.04 -0.08 0.01 -0.05 8 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 -0.02 9 1 -0.06 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 10 1 0.01 0.00 -0.15 -0.04 -0.01 0.51 0.00 0.00 0.02 11 1 -0.06 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 12 1 -0.36 0.57 0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 13 1 -0.36 -0.57 0.03 -0.10 -0.16 0.01 0.37 0.59 -0.03 14 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 15 1 -0.04 0.00 -0.03 -0.04 0.00 -0.04 0.08 0.01 0.05 16 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 383.08469 397.41224 709.20791 X 1.00000 0.00002 -0.00246 Y -0.00002 1.00000 0.00000 Z 0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21794 0.12213 Rotational constants (GHZ): 4.71108 4.54123 2.54473 Zero-point vibrational energy 356538.6 (Joules/Mol) 85.21477 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.84 350.53 493.93 675.41 690.75 (Kelvin) 967.16 1099.14 1159.86 1321.52 1336.83 1355.97 1382.22 1431.50 1478.89 1541.87 1595.39 1614.59 1663.40 1681.49 1704.14 1716.79 1763.93 1824.61 1826.85 1846.58 1854.57 1860.66 1882.02 1904.66 1934.85 1948.52 2591.58 3832.51 3835.26 3853.15 3865.45 3940.36 3942.42 3947.72 3950.58 3953.47 3970.38 Zero-point correction= 0.135798 (Hartree/Particle) Thermal correction to Energy= 0.141494 Thermal correction to Enthalpy= 0.142438 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129613 Sum of electronic and thermal Energies= 0.135309 Sum of electronic and thermal Enthalpies= 0.136253 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.789 21.906 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.945 9.629 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725767D-49 -49.139202 -113.147195 Total V=0 0.210660D+14 13.323583 30.678683 Vib (Bot) 0.211105D-61 -61.675501 -142.013089 Vib (Bot) 1 0.171129D+01 0.233323 0.537245 Vib (Bot) 2 0.803499D+00 -0.095015 -0.218779 Vib (Bot) 3 0.539754D+00 -0.267804 -0.616642 Vib (Bot) 4 0.359482D+00 -0.444323 -1.023092 Vib (Bot) 5 0.348330D+00 -0.458009 -1.054606 Vib (V=0) 0.612751D+01 0.787284 1.812788 Vib (V=0) 1 0.228283D+01 0.358474 0.825418 Vib (V=0) 2 0.144637D+01 0.160279 0.369055 Vib (V=0) 3 0.123575D+01 0.091932 0.211681 Vib (V=0) 4 0.111581D+01 0.047592 0.109584 Vib (V=0) 5 0.110937D+01 0.045077 0.103794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117625D+06 5.070501 11.675261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006111 0.000042141 0.000030699 2 6 -0.000006119 0.000049323 0.000017649 3 6 0.000000222 -0.000041635 0.000030418 4 6 0.000033738 0.000002082 -0.000057936 5 6 -0.000037902 -0.000041897 0.000028450 6 6 0.000001026 -0.000000377 -0.000048960 7 1 -0.000008980 0.000000806 0.000001159 8 1 -0.000001271 -0.000005365 0.000000830 9 1 0.000005266 -0.000005691 -0.000015797 10 1 0.000001333 -0.000002142 -0.000005232 11 1 -0.000005290 -0.000015800 0.000004221 12 1 0.000010163 -0.000006973 0.000008301 13 1 -0.000007770 0.000000948 -0.000007130 14 1 0.000012730 0.000004435 0.000019734 15 1 0.000009279 0.000001250 0.000000455 16 1 -0.000012536 0.000018895 -0.000006861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057936 RMS 0.000021115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038812 RMS 0.000010317 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03961 0.04497 0.05968 0.06622 Eigenvalues --- 0.06831 0.07625 0.07641 0.07832 0.09213 Eigenvalues --- 0.09506 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25344 0.25397 Eigenvalues --- 0.25458 0.25487 0.25957 0.27120 0.27346 Eigenvalues --- 0.27977 0.32121 0.36321 0.36524 0.38193 Eigenvalues --- 0.43739 0.71708 Angle between quadratic step and forces= 69.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020809 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90002 -0.00001 0.00000 -0.00002 -0.00002 2.90000 R2 2.90495 -0.00004 0.00000 -0.00015 -0.00015 2.90481 R3 2.09200 0.00000 0.00000 0.00001 0.00001 2.09202 R4 2.08756 0.00002 0.00000 0.00009 0.00009 2.08765 R5 2.90495 -0.00004 0.00000 -0.00014 -0.00014 2.90481 R6 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R7 2.08756 0.00002 0.00000 0.00009 0.00009 2.08765 R8 2.83624 -0.00003 0.00000 -0.00006 -0.00006 2.83618 R9 2.09362 -0.00001 0.00000 -0.00004 -0.00004 2.09358 R10 2.09841 0.00001 0.00000 0.00010 0.00010 2.09851 R11 2.52643 0.00004 0.00000 0.00006 0.00006 2.52649 R12 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R13 2.83624 -0.00003 0.00000 -0.00006 -0.00006 2.83618 R14 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R15 2.09841 0.00001 0.00000 0.00010 0.00010 2.09851 R16 2.09363 -0.00001 0.00000 -0.00004 -0.00004 2.09358 A1 1.93514 0.00001 0.00000 0.00007 0.00007 1.93521 A2 1.91304 0.00000 0.00000 -0.00002 -0.00002 1.91302 A3 1.92470 0.00000 0.00000 -0.00006 -0.00006 1.92465 A4 1.91176 0.00000 0.00000 0.00008 0.00008 1.91183 A5 1.92152 0.00000 0.00000 -0.00005 -0.00005 1.92148 A6 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A7 1.93513 0.00001 0.00000 0.00008 0.00008 1.93521 A8 1.91304 0.00000 0.00000 -0.00002 -0.00002 1.91302 A9 1.92471 0.00000 0.00000 -0.00006 -0.00006 1.92465 A10 1.91176 0.00000 0.00000 0.00007 0.00007 1.91183 A11 1.92153 0.00000 0.00000 -0.00005 -0.00005 1.92148 A12 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A13 1.96368 0.00000 0.00000 0.00006 0.00006 1.96373 A14 1.91455 0.00000 0.00000 0.00005 0.00005 1.91460 A15 1.91679 0.00001 0.00000 0.00005 0.00005 1.91684 A16 1.92049 0.00000 0.00000 0.00004 0.00004 1.92053 A17 1.89580 -0.00001 0.00000 -0.00027 -0.00027 1.89553 A18 1.84894 0.00000 0.00000 0.00006 0.00006 1.84901 A19 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A20 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A21 2.12338 0.00001 0.00000 0.00002 0.00002 2.12340 A22 2.15387 0.00000 0.00000 -0.00003 -0.00003 2.15385 A23 2.12338 0.00001 0.00000 0.00002 0.00002 2.12340 A24 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A25 1.96370 0.00000 0.00000 0.00003 0.00003 1.96373 A26 1.91679 0.00001 0.00000 0.00006 0.00006 1.91684 A27 1.91454 0.00000 0.00000 0.00006 0.00006 1.91460 A28 1.89580 -0.00001 0.00000 -0.00027 -0.00027 1.89553 A29 1.92048 0.00000 0.00000 0.00006 0.00006 1.92053 A30 1.84894 0.00000 0.00000 0.00006 0.00006 1.84901 D1 -1.03550 0.00000 0.00000 0.00023 0.00023 -1.03526 D2 1.07722 0.00000 0.00000 0.00037 0.00037 1.07759 D3 3.11485 0.00000 0.00000 0.00028 0.00028 3.11513 D4 1.07723 0.00000 0.00000 0.00036 0.00036 1.07759 D5 -3.09324 0.00000 0.00000 0.00049 0.00049 -3.09275 D6 -1.05561 0.00000 0.00000 0.00041 0.00041 -1.05520 D7 3.11485 0.00000 0.00000 0.00028 0.00028 3.11513 D8 -1.05562 0.00000 0.00000 0.00041 0.00041 -1.05520 D9 0.98202 0.00000 0.00000 0.00033 0.00033 0.98235 D10 0.77172 0.00000 0.00000 -0.00004 -0.00004 0.77168 D11 -1.34222 0.00001 0.00000 0.00024 0.00024 -1.34198 D12 2.91564 0.00000 0.00000 0.00009 0.00009 2.91573 D13 -1.34176 0.00000 0.00000 -0.00011 -0.00011 -1.34187 D14 2.82749 0.00001 0.00000 0.00017 0.00017 2.82766 D15 0.80216 0.00000 0.00000 0.00002 0.00002 0.80218 D16 2.90641 0.00000 0.00000 -0.00010 -0.00010 2.90631 D17 0.79247 0.00001 0.00000 0.00018 0.00018 0.79266 D18 -1.23286 0.00000 0.00000 0.00004 0.00004 -1.23282 D19 0.77187 0.00000 0.00000 -0.00019 -0.00019 0.77168 D20 2.91579 0.00000 0.00000 -0.00006 -0.00006 2.91573 D21 -1.34205 0.00001 0.00000 0.00007 0.00007 -1.34198 D22 -1.34160 0.00000 0.00000 -0.00027 -0.00027 -1.34187 D23 0.80232 0.00000 0.00000 -0.00014 -0.00014 0.80218 D24 2.82766 0.00001 0.00000 0.00000 0.00000 2.82766 D25 2.90656 0.00000 0.00000 -0.00025 -0.00025 2.90631 D26 -1.23270 0.00000 0.00000 -0.00012 -0.00012 -1.23282 D27 0.79264 0.00001 0.00000 0.00002 0.00002 0.79266 D28 -0.27787 0.00000 0.00000 -0.00006 -0.00006 -0.27793 D29 2.87997 0.00000 0.00000 -0.00027 -0.00027 2.87970 D30 -2.41845 0.00000 0.00000 -0.00020 -0.00020 -2.41865 D31 0.73938 0.00000 0.00000 -0.00040 -0.00040 0.73898 D32 1.84802 0.00000 0.00000 -0.00014 -0.00014 1.84788 D33 -1.27734 0.00000 0.00000 -0.00035 -0.00035 -1.27768 D34 0.02543 0.00000 0.00000 0.00027 0.00027 0.02570 D35 -3.13333 0.00000 0.00000 0.00036 0.00036 -3.13297 D36 -3.13346 0.00001 0.00000 0.00049 0.00049 -3.13297 D37 -0.00904 0.00001 0.00000 0.00058 0.00058 -0.00846 D38 -0.27771 0.00000 0.00000 -0.00022 -0.00022 -0.27793 D39 1.84819 0.00000 0.00000 -0.00031 -0.00031 1.84788 D40 -2.41829 0.00000 0.00000 -0.00036 -0.00036 -2.41865 D41 2.88000 0.00000 0.00000 -0.00030 -0.00030 2.87970 D42 -1.27729 0.00000 0.00000 -0.00039 -0.00039 -1.27768 D43 0.73942 0.00000 0.00000 -0.00044 -0.00044 0.73898 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.278227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,10) 1.107 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5009 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1079 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1104 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3369 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5009 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8754 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6091 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.2774 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5357 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.095 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.3422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8747 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6091 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2776 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5357 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0954 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3423 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5103 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.6956 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.8238 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0359 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.6213 -DE/DX = 0.0 ! ! A18 A(7,3,16) 105.9367 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.4071 -DE/DX = 0.0 ! ! A20 A(3,4,12) 114.9255 -DE/DX = 0.0 ! ! A21 A(5,4,12) 121.6606 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.4079 -DE/DX = 0.0 ! ! A23 A(4,5,13) 121.6604 -DE/DX = 0.0 ! ! A24 A(6,5,13) 114.925 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5118 -DE/DX = 0.0 ! ! A26 A(1,6,14) 109.8238 -DE/DX = 0.0 ! ! A27 A(1,6,15) 109.695 -DE/DX = 0.0 ! ! A28 A(5,6,14) 108.6212 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.0351 -DE/DX = 0.0 ! ! A30 A(14,6,15) 105.9367 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.3296 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 61.7202 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 178.4679 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.7206 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -177.2296 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -60.482 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 178.4679 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -60.4823 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 56.2654 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.2165 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -76.9033 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 167.0537 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -76.877 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 162.0033 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 45.9602 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 166.5252 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) 45.4055 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -70.6376 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.225 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 167.0627 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -76.8939 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -76.868 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.9696 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 162.013 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 166.5338 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -70.6286 -DE/DX = 0.0 ! ! D27 D(9,2,3,16) 45.4148 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -15.9205 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 165.0099 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) -138.5669 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) 42.3635 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 105.8837 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) -73.1859 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 1.457 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) -179.5267 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -179.5343 -DE/DX = 0.0 ! ! D37 D(12,4,5,13) -0.518 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9116 -DE/DX = 0.0 ! ! D39 D(4,5,6,14) 105.8935 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -138.5577 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 165.0117 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -73.1833 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) 42.3656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|HYT215|03-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.5334607785,2.7041643744,-1.9799427404|C,0.00 11097127,2.7094922007,-1.9918568716|C,0.5434658752,4.1468113684,-2.047 072708|C,-0.1760849598,5.0690064155,-1.1066356582|C,-1.3535582199,4.77 58918751,-0.545366661|C,-2.0745261993,3.4783333534,-0.7670953507|H,1.6 281817074,4.1455087749,-1.8216294603|H,0.3814567689,2.2049714724,-1.08 28261221|H,0.3793198129,2.1278190105,-2.8514779125|H,-1.9138333417,3.1 640157712,-2.9123553573|H,-1.9126258407,1.66665442,-1.9679034229|H,0.3 256203013,6.0168129786,-0.9200710786|H,-1.854282817,5.4697503192,0.127 4559304|H,-1.9782767932,2.8581823601,0.1489869639|H,-3.159101605,3.663 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:14:53 2017.