Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7736. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28965 -0.46399 0.35209 C -0.63917 -0.36306 0.27393 C -0.64047 0.83124 -0.57137 C -1.33611 2.20641 -0.30752 C -2.68963 2.13076 0.04774 C -3.19749 0.67927 -0.16391 H -2.63605 -1.42304 -0.0232 H -0.80519 2.846 0.10747 H -2.82335 2.35098 1.10037 H -3.48813 0.6932 -1.24027 C 0.64711 -0.27289 0.20635 C 2.58084 -0.20415 0.10451 C 3.38829 1.12903 -0.00445 C 2.65519 2.31387 0.11341 C 1.20152 2.18668 0.71271 C 0.64237 1.07341 -0.369 H 2.9457 -0.7816 0.89438 H 4.20256 1.06855 0.73301 H 3.21895 2.82426 0.86017 H 1.13092 2.23329 1.64845 H -2.82015 -0.65378 1.55093 H -4.19521 0.63641 0.57495 H -3.45865 2.91226 -0.56993 H -1.55273 2.65216 -1.47626 H -0.79387 0.36053 -1.4664 H 0.87148 1.19812 -1.24628 H 0.56501 3.16315 0.27536 H 2.65372 2.81906 -0.947 H 3.82304 1.07727 -0.8853 H 2.73799 -0.83138 -0.84359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6554 estimate D2E/DX2 ! ! R2 R(1,6) 1.5484 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(1,21) 1.3246 estimate D2E/DX2 ! ! R5 R(2,3) 1.4632 estimate D2E/DX2 ! ! R6 R(2,11) 1.2912 estimate D2E/DX2 ! ! R7 R(3,4) 1.5635 estimate D2E/DX2 ! ! R8 R(3,16) 1.3211 estimate D2E/DX2 ! ! R9 R(3,25) 1.0228 estimate D2E/DX2 ! ! R10 R(4,5) 1.4014 estimate D2E/DX2 ! ! R11 R(4,8) 0.9291 estimate D2E/DX2 ! ! R12 R(4,24) 1.2695 estimate D2E/DX2 ! ! R13 R(5,6) 1.5523 estimate D2E/DX2 ! ! R14 R(5,9) 1.0837 estimate D2E/DX2 ! ! R15 R(5,23) 1.2584 estimate D2E/DX2 ! ! R16 R(6,10) 1.115 estimate D2E/DX2 ! ! R17 R(6,22) 1.2423 estimate D2E/DX2 ! ! R18 R(11,12) 1.9376 estimate D2E/DX2 ! ! R19 R(11,16) 1.4641 estimate D2E/DX2 ! ! R20 R(12,13) 1.5624 estimate D2E/DX2 ! ! R21 R(12,17) 1.0443 estimate D2E/DX2 ! ! R22 R(12,30) 1.1476 estimate D2E/DX2 ! ! R23 R(13,14) 1.3983 estimate D2E/DX2 ! ! R24 R(13,18) 1.1002 estimate D2E/DX2 ! ! R25 R(13,29) 0.9837 estimate D2E/DX2 ! ! R26 R(14,15) 1.5775 estimate D2E/DX2 ! ! R27 R(14,19) 1.0658 estimate D2E/DX2 ! ! R28 R(14,28) 1.1746 estimate D2E/DX2 ! ! R29 R(15,16) 1.6499 estimate D2E/DX2 ! ! R30 R(15,20) 0.9396 estimate D2E/DX2 ! ! R31 R(15,27) 1.245 estimate D2E/DX2 ! ! R32 R(16,26) 0.9152 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.5889 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.8153 estimate D2E/DX2 ! ! A3 A(2,1,21) 116.792 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.4689 estimate D2E/DX2 ! ! A5 A(6,1,21) 99.938 estimate D2E/DX2 ! ! A6 A(7,1,21) 93.3511 estimate D2E/DX2 ! ! A7 A(1,2,3) 94.3673 estimate D2E/DX2 ! ! A8 A(3,2,11) 85.0459 estimate D2E/DX2 ! ! A9 A(2,3,4) 128.3752 estimate D2E/DX2 ! ! A10 A(2,3,16) 93.4549 estimate D2E/DX2 ! ! A11 A(2,3,25) 97.4714 estimate D2E/DX2 ! ! A12 A(4,3,16) 104.1793 estimate D2E/DX2 ! ! A13 A(4,3,25) 119.0586 estimate D2E/DX2 ! ! A14 A(16,3,25) 111.3485 estimate D2E/DX2 ! ! A15 A(3,4,5) 115.1512 estimate D2E/DX2 ! ! A16 A(3,4,8) 115.2527 estimate D2E/DX2 ! ! A17 A(3,4,24) 103.2607 estimate D2E/DX2 ! ! A18 A(5,4,8) 118.4158 estimate D2E/DX2 ! ! A19 A(5,4,24) 95.0218 estimate D2E/DX2 ! ! A20 A(8,4,24) 105.4866 estimate D2E/DX2 ! ! A21 A(4,5,6) 109.3851 estimate D2E/DX2 ! ! A22 A(4,5,9) 110.7594 estimate D2E/DX2 ! ! A23 A(4,5,23) 115.611 estimate D2E/DX2 ! ! A24 A(6,5,9) 106.3848 estimate D2E/DX2 ! ! A25 A(6,5,23) 108.2905 estimate D2E/DX2 ! ! A26 A(9,5,23) 105.9704 estimate D2E/DX2 ! ! A27 A(1,6,5) 116.9463 estimate D2E/DX2 ! ! A28 A(1,6,10) 118.9308 estimate D2E/DX2 ! ! A29 A(1,6,22) 104.313 estimate D2E/DX2 ! ! A30 A(5,6,10) 101.8427 estimate D2E/DX2 ! ! A31 A(5,6,22) 102.3532 estimate D2E/DX2 ! ! A32 A(10,6,22) 111.423 estimate D2E/DX2 ! ! A33 A(2,11,16) 94.6787 estimate D2E/DX2 ! ! A34 A(12,11,16) 87.1314 estimate D2E/DX2 ! ! A35 A(11,12,13) 123.3452 estimate D2E/DX2 ! ! A36 A(11,12,17) 106.8174 estimate D2E/DX2 ! ! A37 A(11,12,30) 99.2471 estimate D2E/DX2 ! ! A38 A(13,12,17) 110.1224 estimate D2E/DX2 ! ! A39 A(13,12,30) 109.7538 estimate D2E/DX2 ! ! A40 A(17,12,30) 105.951 estimate D2E/DX2 ! ! A41 A(12,13,14) 116.5002 estimate D2E/DX2 ! ! A42 A(12,13,18) 106.7872 estimate D2E/DX2 ! ! A43 A(12,13,29) 104.2382 estimate D2E/DX2 ! ! A44 A(14,13,18) 112.2164 estimate D2E/DX2 ! ! A45 A(14,13,29) 110.5966 estimate D2E/DX2 ! ! A46 A(18,13,29) 105.6774 estimate D2E/DX2 ! ! A47 A(13,14,15) 116.5408 estimate D2E/DX2 ! ! A48 A(13,14,19) 100.8072 estimate D2E/DX2 ! ! A49 A(13,14,28) 106.7988 estimate D2E/DX2 ! ! A50 A(15,14,19) 105.0614 estimate D2E/DX2 ! ! A51 A(15,14,28) 112.1173 estimate D2E/DX2 ! ! A52 A(19,14,28) 115.2918 estimate D2E/DX2 ! ! A53 A(14,15,16) 96.7549 estimate D2E/DX2 ! ! A54 A(14,15,20) 116.335 estimate D2E/DX2 ! ! A55 A(14,15,27) 105.9285 estimate D2E/DX2 ! ! A56 A(16,15,20) 131.3738 estimate D2E/DX2 ! ! A57 A(16,15,27) 97.2177 estimate D2E/DX2 ! ! A58 A(20,15,27) 105.8159 estimate D2E/DX2 ! ! A59 A(3,16,11) 83.9599 estimate D2E/DX2 ! ! A60 A(3,16,15) 123.5877 estimate D2E/DX2 ! ! A61 A(3,16,26) 96.9632 estimate D2E/DX2 ! ! A62 A(11,16,15) 111.2062 estimate D2E/DX2 ! ! A63 A(11,16,26) 120.0768 estimate D2E/DX2 ! ! A64 A(15,16,26) 116.85 estimate D2E/DX2 ! ! A65 L(1,2,11,3,-1) 179.4132 estimate D2E/DX2 ! ! A66 L(2,11,12,16,-1) 181.8102 estimate D2E/DX2 ! ! A67 L(1,2,11,3,-2) 179.9463 estimate D2E/DX2 ! ! A68 L(2,11,12,16,-2) 180.7837 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.3203 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 121.9767 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -132.833 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -36.0226 estimate D2E/DX2 ! ! D5 D(2,1,6,10) 86.9355 estimate D2E/DX2 ! ! D6 D(2,1,6,22) -148.1941 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -168.4626 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -45.5045 estimate D2E/DX2 ! ! D9 D(7,1,6,22) 79.3659 estimate D2E/DX2 ! ! D10 D(21,1,6,5) 94.1404 estimate D2E/DX2 ! ! D11 D(21,1,6,10) -142.9016 estimate D2E/DX2 ! ! D12 D(21,1,6,22) -18.0311 estimate D2E/DX2 ! ! D13 D(6,1,11,16) 1.8774 estimate D2E/DX2 ! ! D14 D(7,1,11,16) 134.0817 estimate D2E/DX2 ! ! D15 D(21,1,11,16) -120.5457 estimate D2E/DX2 ! ! D16 D(6,1,12,13) 22.2708 estimate D2E/DX2 ! ! D17 D(6,1,12,17) 151.6225 estimate D2E/DX2 ! ! D18 D(6,1,12,30) -98.8808 estimate D2E/DX2 ! ! D19 D(7,1,12,13) 154.335 estimate D2E/DX2 ! ! D20 D(7,1,12,17) -76.3132 estimate D2E/DX2 ! ! D21 D(7,1,12,30) 33.1834 estimate D2E/DX2 ! ! D22 D(21,1,12,13) -100.7072 estimate D2E/DX2 ! ! D23 D(21,1,12,17) 28.6446 estimate D2E/DX2 ! ! D24 D(21,1,12,30) 138.1412 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 55.2811 estimate D2E/DX2 ! ! D26 D(1,2,3,16) 166.4327 estimate D2E/DX2 ! ! D27 D(1,2,3,25) -81.4971 estimate D2E/DX2 ! ! D28 D(11,2,3,4) -124.6653 estimate D2E/DX2 ! ! D29 D(11,2,3,16) -13.5136 estimate D2E/DX2 ! ! D30 D(11,2,3,25) 98.5566 estimate D2E/DX2 ! ! D31 D(3,2,11,16) 12.1911 estimate D2E/DX2 ! ! D32 D(3,2,12,13) 32.3935 estimate D2E/DX2 ! ! D33 D(3,2,12,17) 161.5964 estimate D2E/DX2 ! ! D34 D(3,2,12,30) -88.8152 estimate D2E/DX2 ! ! D35 D(2,3,4,5) -50.2775 estimate D2E/DX2 ! ! D36 D(2,3,4,8) 93.1138 estimate D2E/DX2 ! ! D37 D(2,3,4,24) -152.4001 estimate D2E/DX2 ! ! D38 D(16,3,4,5) -156.4995 estimate D2E/DX2 ! ! D39 D(16,3,4,8) -13.1082 estimate D2E/DX2 ! ! D40 D(16,3,4,24) 101.378 estimate D2E/DX2 ! ! D41 D(25,3,4,5) 78.7548 estimate D2E/DX2 ! ! D42 D(25,3,4,8) -137.8539 estimate D2E/DX2 ! ! D43 D(25,3,4,24) -23.3677 estimate D2E/DX2 ! ! D44 D(2,3,16,11) 11.9149 estimate D2E/DX2 ! ! D45 D(2,3,16,15) -99.5776 estimate D2E/DX2 ! ! D46 D(2,3,16,26) 131.5701 estimate D2E/DX2 ! ! D47 D(4,3,16,11) 142.9663 estimate D2E/DX2 ! ! D48 D(4,3,16,15) 31.4738 estimate D2E/DX2 ! ! D49 D(4,3,16,26) -97.3785 estimate D2E/DX2 ! ! D50 D(25,3,16,11) -87.493 estimate D2E/DX2 ! ! D51 D(25,3,16,15) 161.0144 estimate D2E/DX2 ! ! D52 D(25,3,16,26) 32.1622 estimate D2E/DX2 ! ! D53 D(3,4,5,6) -9.9872 estimate D2E/DX2 ! ! D54 D(3,4,5,9) 106.9605 estimate D2E/DX2 ! ! D55 D(3,4,5,23) -132.5085 estimate D2E/DX2 ! ! D56 D(8,4,5,6) -152.1629 estimate D2E/DX2 ! ! D57 D(8,4,5,9) -35.2152 estimate D2E/DX2 ! ! D58 D(8,4,5,23) 85.3158 estimate D2E/DX2 ! ! D59 D(24,4,5,6) 97.2089 estimate D2E/DX2 ! ! D60 D(24,4,5,9) -145.8434 estimate D2E/DX2 ! ! D61 D(24,4,5,23) -25.3124 estimate D2E/DX2 ! ! D62 D(4,5,6,1) 45.2169 estimate D2E/DX2 ! ! D63 D(4,5,6,10) -86.1643 estimate D2E/DX2 ! ! D64 D(4,5,6,22) 158.4973 estimate D2E/DX2 ! ! D65 D(9,5,6,1) -74.46 estimate D2E/DX2 ! ! D66 D(9,5,6,10) 154.1588 estimate D2E/DX2 ! ! D67 D(9,5,6,22) 38.8204 estimate D2E/DX2 ! ! D68 D(23,5,6,1) 172.0097 estimate D2E/DX2 ! ! D69 D(23,5,6,10) 40.6285 estimate D2E/DX2 ! ! D70 D(23,5,6,22) -74.7099 estimate D2E/DX2 ! ! D71 D(16,11,12,13) 20.2333 estimate D2E/DX2 ! ! D72 D(16,11,12,17) 149.2175 estimate D2E/DX2 ! ! D73 D(16,11,12,30) -100.9006 estimate D2E/DX2 ! ! D74 D(2,11,16,3) -13.5512 estimate D2E/DX2 ! ! D75 D(2,11,16,15) 110.2045 estimate D2E/DX2 ! ! D76 D(2,11,16,26) -108.1166 estimate D2E/DX2 ! ! D77 D(12,11,16,3) 165.6651 estimate D2E/DX2 ! ! D78 D(12,11,16,15) -70.5792 estimate D2E/DX2 ! ! D79 D(12,11,16,26) 71.0997 estimate D2E/DX2 ! ! D80 D(11,12,13,14) 6.4492 estimate D2E/DX2 ! ! D81 D(11,12,13,18) 132.7279 estimate D2E/DX2 ! ! D82 D(11,12,13,29) -115.6956 estimate D2E/DX2 ! ! D83 D(17,12,13,14) -121.1361 estimate D2E/DX2 ! ! D84 D(17,12,13,18) 5.1426 estimate D2E/DX2 ! ! D85 D(17,12,13,29) 116.7191 estimate D2E/DX2 ! ! D86 D(30,12,13,14) 122.5968 estimate D2E/DX2 ! ! D87 D(30,12,13,18) -111.1246 estimate D2E/DX2 ! ! D88 D(30,12,13,29) 0.452 estimate D2E/DX2 ! ! D89 D(12,13,14,15) 15.6638 estimate D2E/DX2 ! ! D90 D(12,13,14,19) 128.6838 estimate D2E/DX2 ! ! D91 D(12,13,14,28) -110.5218 estimate D2E/DX2 ! ! D92 D(18,13,14,15) -107.8571 estimate D2E/DX2 ! ! D93 D(18,13,14,19) 5.1629 estimate D2E/DX2 ! ! D94 D(18,13,14,28) 125.9573 estimate D2E/DX2 ! ! D95 D(29,13,14,15) 134.4125 estimate D2E/DX2 ! ! D96 D(29,13,14,19) -112.5675 estimate D2E/DX2 ! ! D97 D(29,13,14,28) 8.2269 estimate D2E/DX2 ! ! D98 D(13,14,15,16) -55.6022 estimate D2E/DX2 ! ! D99 D(13,14,15,20) 87.6517 estimate D2E/DX2 ! ! D100 D(13,14,15,27) -155.1211 estimate D2E/DX2 ! ! D101 D(19,14,15,16) -166.1785 estimate D2E/DX2 ! ! D102 D(19,14,15,20) -22.9246 estimate D2E/DX2 ! ! D103 D(19,14,15,27) 94.3026 estimate D2E/DX2 ! ! D104 D(28,14,15,16) 67.8819 estimate D2E/DX2 ! ! D105 D(28,14,15,20) -148.8642 estimate D2E/DX2 ! ! D106 D(28,14,15,27) -31.637 estimate D2E/DX2 ! ! D107 D(14,15,16,3) -161.9031 estimate D2E/DX2 ! ! D108 D(14,15,16,11) 101.079 estimate D2E/DX2 ! ! D109 D(14,15,16,26) -41.9495 estimate D2E/DX2 ! ! D110 D(20,15,16,3) 63.7 estimate D2E/DX2 ! ! D111 D(20,15,16,11) -33.3178 estimate D2E/DX2 ! ! D112 D(20,15,16,26) -176.3464 estimate D2E/DX2 ! ! D113 D(27,15,16,3) -54.8316 estimate D2E/DX2 ! ! D114 D(27,15,16,11) -151.8495 estimate D2E/DX2 ! ! D115 D(27,15,16,26) 65.122 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289654 -0.463993 0.352089 2 6 0 -0.639165 -0.363065 0.273934 3 6 0 -0.640471 0.831240 -0.571370 4 6 0 -1.336113 2.206414 -0.307516 5 6 0 -2.689626 2.130755 0.047741 6 6 0 -3.197494 0.679270 -0.163908 7 1 0 -2.636046 -1.423044 -0.023196 8 1 0 -0.805190 2.846000 0.107466 9 1 0 -2.823355 2.350981 1.100371 10 1 0 -3.488125 0.693196 -1.240271 11 6 0 0.647107 -0.272887 0.206346 12 6 0 2.580839 -0.204149 0.104513 13 6 0 3.388286 1.129032 -0.004447 14 6 0 2.655186 2.313870 0.113406 15 6 0 1.201525 2.186681 0.712714 16 6 0 0.642370 1.073411 -0.369002 17 1 0 2.945696 -0.781600 0.894381 18 1 0 4.202563 1.068549 0.733011 19 1 0 3.218954 2.824262 0.860172 20 1 0 1.130920 2.233286 1.648454 21 1 0 -2.820147 -0.653782 1.550931 22 1 0 -4.195214 0.636411 0.574955 23 1 0 -3.458646 2.912262 -0.569928 24 1 0 -1.552734 2.652162 -1.476256 25 1 0 -0.793872 0.360533 -1.466399 26 1 0 0.871484 1.198120 -1.246281 27 1 0 0.565008 3.163151 0.275360 28 1 0 2.653717 2.819059 -0.946995 29 1 0 3.823037 1.077270 -0.885298 30 1 0 2.737990 -0.831385 -0.843587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.655418 0.000000 3 C 2.291334 1.463183 0.000000 4 C 2.911253 2.725076 1.563534 0.000000 5 C 2.642977 3.236463 2.504211 1.401402 0.000000 6 C 1.548379 2.797001 2.593740 2.411956 1.552268 7 H 1.086556 2.280214 3.060166 3.865699 3.554911 8 H 3.635867 3.217666 2.132418 0.929064 2.016491 9 H 2.961224 3.580465 3.141546 2.053030 1.083703 10 H 2.304568 3.394861 2.928416 2.791240 2.088816 11 C 2.946579 1.291199 1.865957 3.216232 4.115390 12 C 4.883699 3.228372 3.450462 4.617693 5.764789 13 C 5.907948 4.303976 4.079334 4.855157 6.160129 14 C 5.676701 4.247881 3.678106 4.014871 5.348350 15 C 4.398233 3.175196 2.622793 2.735117 3.947958 16 C 3.388267 2.029572 1.321091 2.280761 3.520490 17 H 5.272935 3.662152 4.196459 5.357860 6.399645 18 H 6.681517 5.069774 5.021225 5.749292 7.007149 19 H 6.435491 5.038632 4.573468 4.742770 6.004358 20 H 4.544910 3.429802 3.167204 3.148459 4.143593 21 H 1.324638 2.543997 3.385327 3.719798 3.167059 22 H 2.211723 3.706083 3.740083 3.379071 2.185822 23 H 3.689954 4.403333 3.503250 2.252161 1.258435 24 H 3.687319 3.604076 2.228631 1.269476 1.971536 25 H 2.494816 1.891107 1.022827 2.245955 3.003363 26 H 3.912825 2.651493 1.695911 2.602195 3.902025 27 H 4.616401 3.726155 2.758249 2.206661 3.422030 28 H 6.074782 4.739162 3.865772 4.086932 5.478556 29 H 6.424299 4.830076 4.481293 5.312780 6.662970 30 H 5.180910 3.587946 3.775239 5.110177 6.247220 6 7 8 9 10 6 C 0.000000 7 H 2.180538 0.000000 8 H 3.239055 4.646918 0.000000 9 H 2.129084 3.942176 2.303018 0.000000 10 H 1.114997 2.585689 3.694469 2.944279 0.000000 11 C 3.978020 3.486351 3.441860 4.441629 4.486219 12 C 5.851633 5.358909 4.557259 6.060176 6.280605 13 C 6.603046 6.542631 4.532742 6.426373 7.000161 14 C 6.082983 6.479222 3.501057 5.566855 6.496098 15 C 4.732031 5.319646 2.197256 4.046842 5.295042 16 C 3.865484 4.135200 2.337633 3.975235 4.238475 17 H 6.402569 5.692911 5.277107 6.567910 6.937277 18 H 7.464372 7.317545 5.350536 7.151441 7.948674 19 H 6.842554 7.287042 4.093993 6.065574 7.344264 20 H 4.943156 5.509373 2.549232 3.993812 5.661465 21 H 2.204561 1.761685 4.288603 3.038357 3.170387 22 H 1.242256 2.651442 4.073462 2.257833 1.948909 23 H 2.284580 4.446399 2.739358 1.873106 2.318293 24 H 2.884405 4.460073 1.761979 2.888631 2.763869 25 H 2.752358 2.942378 2.941892 3.830012 2.724114 26 H 4.242324 4.546340 2.712817 4.526333 4.388755 27 H 4.529795 5.600810 1.416410 3.580680 4.982540 28 H 6.279219 6.843277 3.616166 5.865929 6.505962 29 H 7.068710 6.979581 5.053165 7.052641 7.329844 30 H 6.162306 5.468398 5.194400 6.695893 6.422322 11 12 13 14 15 11 C 0.000000 12 C 1.937631 0.000000 13 C 3.086077 1.562439 0.000000 14 C 3.276023 2.519132 1.398273 0.000000 15 C 2.571626 2.826390 2.532759 1.577491 0.000000 16 C 1.464091 2.369395 2.770568 2.413065 1.649889 17 H 2.452691 1.044252 2.157381 3.205659 3.447582 18 H 3.836417 2.155171 1.100250 2.080652 3.202633 19 H 4.078507 3.185826 1.910509 1.065831 2.120914 20 H 2.931663 3.229103 3.007850 2.164775 0.939557 21 H 3.738294 5.609362 6.643965 6.391612 4.994465 22 H 4.940725 6.844176 7.621539 7.067876 5.616681 23 H 5.254044 6.829514 7.097898 6.180935 4.887620 24 H 4.028196 5.267235 5.375856 4.510882 3.548832 25 H 2.296893 3.765011 4.496481 4.267002 3.473465 26 H 2.079503 2.590926 2.807351 2.505043 2.218973 27 H 3.437711 3.928291 3.490964 2.261934 1.244960 28 H 3.862228 3.201682 2.069826 1.174593 2.294210 29 H 3.619550 2.040789 0.983660 1.972426 3.264470 30 H 2.405426 1.147613 2.229411 3.288665 3.727133 16 17 18 19 20 16 C 0.000000 17 H 3.215977 0.000000 18 H 3.726852 2.242500 0.000000 19 H 3.348900 3.616363 2.016478 0.000000 20 H 2.377839 3.598829 3.410225 2.308794 0.000000 21 H 4.319532 5.804510 7.276941 7.003191 4.894446 22 H 4.948155 7.287344 8.410373 7.735498 5.663048 23 H 4.498898 7.536870 7.986930 6.829588 5.142601 24 H 2.921806 6.135675 6.364915 5.315781 4.140202 25 H 1.943005 4.567507 5.504822 5.252206 4.112705 26 H 0.915241 3.578279 3.876916 3.548535 3.085185 27 H 2.188195 4.648861 4.222393 2.738664 1.752225 28 H 2.725230 4.054708 2.878477 1.893508 3.065681 29 H 3.222300 2.718894 1.662240 2.542354 3.873470 30 H 2.871429 1.751044 2.870607 4.061758 4.264405 21 22 23 24 25 21 H 0.000000 22 H 2.123190 0.000000 23 H 4.197903 2.651940 0.000000 24 H 4.658268 3.905562 2.126401 0.000000 25 H 3.773448 3.976476 3.796841 2.414028 0.000000 26 H 4.988194 5.413302 4.705928 2.836187 1.877076 27 H 5.258834 5.397582 4.119132 2.795371 3.568606 28 H 6.947190 7.347662 6.124692 4.242901 4.266146 29 H 7.284480 8.162049 7.515954 5.632800 4.708210 30 H 6.054598 7.227448 7.244866 5.562885 3.779235 26 27 28 29 30 26 H 0.000000 27 H 2.504129 0.000000 28 H 2.427627 2.444434 0.000000 29 H 2.976001 4.038908 2.098795 0.000000 30 H 2.786557 4.682970 3.652880 2.195912 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -2.367246 1.373844 -0.324464 2 6 0 -0.716029 1.348087 -0.209449 3 6 0 -0.678398 0.115401 0.577936 4 6 0 -1.299763 -1.276938 0.231618 5 6 0 -2.646834 -1.248754 -0.153782 6 6 0 -3.229752 0.164845 0.113575 7 1 0 -2.768621 2.295901 0.087015 8 1 0 -0.728825 -1.869539 -0.199674 9 1 0 -2.745417 -1.423679 -1.218720 10 1 0 -3.544014 0.084763 1.180367 11 6 0 0.571220 1.316193 -0.113692 12 6 0 2.503149 1.334913 0.033660 13 6 0 3.372061 0.038050 0.099641 14 6 0 2.700636 -1.173280 -0.092804 15 6 0 1.256653 -1.086600 -0.721991 16 6 0 0.619056 -0.055172 0.396830 17 1 0 2.857408 1.966824 -0.718438 18 1 0 4.199141 0.173085 -0.613278 19 1 0 3.305684 -1.619292 -0.848440 20 1 0 1.209932 -1.090977 -1.660375 21 1 0 -2.878689 1.596162 -1.525990 22 1 0 -4.211132 0.195925 -0.647430 23 1 0 -3.390738 -2.095158 0.406458 24 1 0 -1.521144 -1.788799 1.372039 25 1 0 -0.875144 0.534189 1.490121 26 1 0 0.833769 -0.211308 1.272721 27 1 0 0.658731 -2.112427 -0.347703 28 1 0 2.699488 -1.728913 0.942058 29 1 0 3.783407 0.067612 0.992674 30 1 0 2.607634 1.922101 1.014123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1881214 0.6260465 0.5214370 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9907917874 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.533177177903 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0122 ********************************************************************** 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) (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) (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 -- -1.24109 -1.08345 -1.04971 -0.96007 -0.90626 Alpha occ. eigenvalues -- -0.85376 -0.83624 -0.81355 -0.71968 -0.70483 Alpha occ. eigenvalues -- -0.67568 -0.61445 -0.60936 -0.59684 -0.56432 Alpha occ. eigenvalues -- -0.54075 -0.52781 -0.52474 -0.49831 -0.48944 Alpha occ. eigenvalues -- -0.48324 -0.46949 -0.44911 -0.43974 -0.43102 Alpha occ. eigenvalues -- -0.41075 -0.40980 -0.39752 -0.39166 -0.37874 Alpha occ. eigenvalues -- -0.36205 -0.33109 -0.31539 Alpha virt. eigenvalues -- 0.04468 0.07201 0.10483 0.13185 0.13898 Alpha virt. eigenvalues -- 0.14742 0.15521 0.15604 0.15867 0.16342 Alpha virt. eigenvalues -- 0.16390 0.17775 0.18257 0.18844 0.18979 Alpha virt. eigenvalues -- 0.19398 0.19677 0.19803 0.20991 0.21513 Alpha virt. eigenvalues -- 0.22059 0.22203 0.22968 0.23305 0.24385 Alpha virt. eigenvalues -- 0.24670 0.24721 0.25246 0.26159 0.26475 Alpha virt. eigenvalues -- 0.28049 0.29006 0.29609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096759 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.276775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249853 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 0.881709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871081 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867358 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.073879 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.106117 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.275352 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.278388 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.183398 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.221813 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.889378 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870750 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.879147 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868175 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872305 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870115 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867893 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.863258 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866860 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866276 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.855636 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.875192 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880368 Mulliken charges: 1 1 C -0.155942 2 C -0.096759 3 C -0.151437 4 C -0.249459 5 C -0.276775 6 C -0.249853 7 H 0.118291 8 H 0.128786 9 H 0.128919 10 H 0.132642 11 C -0.073879 12 C -0.106117 13 C -0.275352 14 C -0.278388 15 C -0.183398 16 C -0.221813 17 H 0.110622 18 H 0.135886 19 H 0.129250 20 H 0.120853 21 H 0.131825 22 H 0.127695 23 H 0.129885 24 H 0.132107 25 H 0.136742 26 H 0.133140 27 H 0.133724 28 H 0.144364 29 H 0.124808 30 H 0.119632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094174 2 C -0.096759 3 C -0.014696 4 C 0.011434 5 C -0.017971 6 C 0.010485 11 C -0.073879 12 C 0.124136 13 C -0.014657 14 C -0.004774 15 C 0.071180 16 C -0.088673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3263 Y= -1.2403 Z= 0.9280 Tot= 1.5831 N-N= 4.189907917874D+02 E-N=-7.531625119462D+02 KE=-4.359285831369D+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 0.002784553 -0.036645654 0.080986031 2 6 -0.161193882 -0.040172685 0.051119518 3 6 -0.240357475 0.078308184 -0.014956227 4 6 -0.024415076 -0.037827233 -0.155225680 5 6 -0.123549284 -0.001938386 0.019681754 6 6 -0.032861769 0.010092777 0.031712683 7 1 0.006975114 -0.002872597 -0.010645716 8 1 0.051210166 0.069066674 0.047567457 9 1 -0.007595049 0.009031681 0.014721636 10 1 0.001084150 -0.017976537 0.009218441 11 6 0.187962276 -0.037433164 0.041417052 12 6 -0.049969403 -0.048234612 -0.017168330 13 6 -0.005401965 -0.117677323 0.032994831 14 6 -0.068466666 0.091549913 0.006010563 15 6 0.002469813 0.027181427 -0.166210925 16 6 0.192811080 0.078144757 0.129869091 17 1 -0.003171639 -0.011238485 0.021835819 18 1 0.006734398 -0.003792487 0.009531479 19 1 0.008399379 0.039684184 0.012236582 20 1 -0.011013908 -0.018456718 0.073998522 21 1 0.048127924 0.014026708 -0.061038388 22 1 0.037944576 -0.003977041 -0.039212481 23 1 0.037366407 -0.036649688 0.029836494 24 1 0.027386444 -0.014148396 0.037516207 25 1 -0.034017953 -0.003250587 -0.075008861 26 1 0.094638776 0.035160957 -0.115984504 27 1 0.033693805 -0.028431201 0.024369739 28 1 -0.006684789 -0.001103556 0.031091075 29 1 0.040463575 -0.005932351 -0.068093423 30 1 -0.011353577 0.015511439 0.017829561 ------------------------------------------------------------------- Cartesian Forces: Max 0.240357475 RMS 0.065120455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.307381473 RMS 0.036483318 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00325 0.00754 0.00813 0.00835 Eigenvalues --- 0.01107 0.01601 0.02038 0.02266 0.02574 Eigenvalues --- 0.02742 0.02872 0.03023 0.03337 0.03653 Eigenvalues --- 0.03824 0.03876 0.03993 0.04246 0.04683 Eigenvalues --- 0.04785 0.05325 0.05363 0.05664 0.05747 Eigenvalues --- 0.05879 0.05974 0.06543 0.07072 0.07200 Eigenvalues --- 0.08266 0.08366 0.08520 0.08680 0.08839 Eigenvalues --- 0.09089 0.09130 0.09321 0.09411 0.09566 Eigenvalues --- 0.10231 0.10338 0.11127 0.11859 0.12489 Eigenvalues --- 0.12750 0.12889 0.13037 0.14249 0.16927 Eigenvalues --- 0.17418 0.19746 0.19814 0.20087 0.20198 Eigenvalues --- 0.20217 0.20846 0.20848 0.21654 0.21821 Eigenvalues --- 0.23564 0.25002 0.25346 0.26359 0.26617 Eigenvalues --- 0.26848 0.27347 0.28921 0.32077 0.33654 Eigenvalues --- 0.34241 0.35214 0.35551 0.37762 0.40684 Eigenvalues --- 0.43306 0.43890 0.44270 0.47427 0.50681 Eigenvalues --- 0.60114 0.62697 0.65551 0.66332 RFO step: Lambda=-3.76668586D-01 EMin= 2.81943361D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.07617401 RMS(Int)= 0.00131230 Iteration 2 RMS(Cart)= 0.00260243 RMS(Int)= 0.00026035 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00026034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12829 -0.06109 0.00000 -0.05167 -0.05184 3.07644 R2 2.92601 -0.00241 0.00000 -0.00501 -0.00523 2.92078 R3 2.05329 0.00399 0.00000 0.00241 0.00241 2.05570 R4 2.50320 -0.07653 0.00000 -0.06117 -0.06117 2.44204 R5 2.76502 0.09359 0.00000 0.05772 0.05805 2.82306 R6 2.44001 0.10128 0.00000 0.03220 0.03187 2.47188 R7 2.95465 0.00147 0.00000 0.00173 0.00198 2.95664 R8 2.49650 0.30738 0.00000 0.14699 0.14741 2.64391 R9 1.93286 0.07223 0.00000 0.03900 0.03900 1.97186 R10 2.64827 0.11144 0.00000 0.06204 0.06221 2.71048 R11 1.75568 0.09806 0.00000 0.04302 0.04302 1.79869 R12 2.39896 -0.04418 0.00000 -0.03361 -0.03361 2.36536 R13 2.93336 0.00423 0.00000 0.00581 0.00569 2.93905 R14 2.04790 0.01707 0.00000 0.01027 0.01027 2.05817 R15 2.37810 -0.06024 0.00000 -0.04533 -0.04533 2.33277 R16 2.10704 -0.00941 0.00000 -0.00594 -0.00594 2.10110 R17 2.34752 -0.05366 0.00000 -0.03972 -0.03972 2.30781 R18 3.66159 -0.07811 0.00000 -0.07479 -0.07496 3.58663 R19 2.76673 0.07715 0.00000 0.04340 0.04313 2.80986 R20 2.95258 0.00295 0.00000 0.00173 0.00158 2.95416 R21 1.97335 0.02162 0.00000 0.01215 0.01215 1.98550 R22 2.16867 -0.02476 0.00000 -0.01637 -0.01637 2.15230 R23 2.64235 0.14496 0.00000 0.07798 0.07802 2.72037 R24 2.07917 0.01158 0.00000 0.00715 0.00715 2.08632 R25 1.85885 0.07917 0.00000 0.03946 0.03946 1.89830 R26 2.98103 -0.02788 0.00000 -0.01706 -0.01689 2.96414 R27 2.01413 0.03202 0.00000 0.01869 0.01869 2.03282 R28 2.21966 -0.02853 0.00000 -0.01954 -0.01954 2.20011 R29 3.11784 -0.03123 0.00000 -0.02451 -0.02439 3.09345 R30 1.77550 0.07361 0.00000 0.03315 0.03315 1.80865 R31 2.35263 -0.04809 0.00000 -0.03569 -0.03569 2.31694 R32 1.72955 0.13966 0.00000 0.05913 0.05913 1.78868 A1 2.12213 0.00980 0.00000 -0.00048 -0.00083 2.12129 A2 1.93409 -0.00033 0.00000 0.00079 0.00064 1.93473 A3 2.03840 -0.01265 0.00000 -0.01116 -0.01132 2.02708 A4 1.92805 -0.01435 0.00000 -0.00610 -0.00542 1.92263 A5 1.74425 -0.00406 0.00000 0.00262 0.00327 1.74752 A6 1.62928 0.02374 0.00000 0.01847 0.01776 1.64705 A7 1.64702 0.02827 0.00000 0.03211 0.03224 1.67926 A8 1.48433 0.04661 0.00000 0.02831 0.02828 1.51261 A9 2.24057 -0.01461 0.00000 -0.01645 -0.01619 2.22438 A10 1.63110 -0.05745 0.00000 -0.03585 -0.03524 1.59585 A11 1.70120 0.02610 0.00000 0.02021 0.01977 1.72097 A12 1.81827 0.07639 0.00000 0.05855 0.05815 1.87643 A13 2.07796 -0.02974 0.00000 -0.02466 -0.02485 2.05311 A14 1.94340 -0.00924 0.00000 -0.00543 -0.00500 1.93840 A15 2.00977 -0.03354 0.00000 -0.02201 -0.02170 1.98806 A16 2.01154 0.02798 0.00000 0.01809 0.01776 2.02930 A17 1.80224 -0.01412 0.00000 -0.01112 -0.01077 1.79147 A18 2.06675 -0.00630 0.00000 -0.00572 -0.00586 2.06088 A19 1.65844 0.03884 0.00000 0.03095 0.03094 1.68939 A20 1.84109 -0.00924 0.00000 -0.00671 -0.00665 1.83444 A21 1.90913 0.01186 0.00000 0.01327 0.01331 1.92245 A22 1.93312 0.00269 0.00000 0.00210 0.00198 1.93509 A23 2.01779 -0.00817 0.00000 -0.00798 -0.00788 2.00991 A24 1.85676 -0.01198 0.00000 -0.00926 -0.00915 1.84761 A25 1.89003 0.00511 0.00000 0.00187 0.00173 1.89176 A26 1.84953 -0.00044 0.00000 -0.00079 -0.00079 1.84874 A27 2.04110 0.00938 0.00000 0.00513 0.00510 2.04619 A28 2.07573 -0.01469 0.00000 -0.01201 -0.01217 2.06356 A29 1.82060 -0.00207 0.00000 -0.00193 -0.00183 1.81877 A30 1.77749 0.00995 0.00000 0.01040 0.01043 1.78792 A31 1.78640 0.00019 0.00000 0.00210 0.00216 1.78856 A32 1.94470 -0.00104 0.00000 -0.00210 -0.00218 1.94252 A33 1.65246 0.02925 0.00000 0.01459 0.01412 1.66657 A34 1.52073 0.03260 0.00000 0.03360 0.03388 1.55461 A35 2.15278 -0.00493 0.00000 -0.00806 -0.00845 2.14433 A36 1.86432 -0.00479 0.00000 -0.00331 -0.00318 1.86114 A37 1.73219 0.00031 0.00000 -0.00046 -0.00052 1.73167 A38 1.92200 0.00644 0.00000 0.00706 0.00740 1.92940 A39 1.91557 -0.00444 0.00000 -0.00079 -0.00056 1.91500 A40 1.84919 0.00907 0.00000 0.00708 0.00669 1.85589 A41 2.03331 0.01214 0.00000 0.01035 0.01014 2.04345 A42 1.86379 -0.01213 0.00000 -0.01069 -0.01059 1.85320 A43 1.81930 0.00158 0.00000 0.00179 0.00179 1.82109 A44 1.95855 -0.00189 0.00000 -0.00250 -0.00249 1.95606 A45 1.93028 -0.00114 0.00000 0.00033 0.00041 1.93069 A46 1.84442 0.00058 0.00000 0.00000 -0.00003 1.84439 A47 2.03402 -0.03507 0.00000 -0.02097 -0.02087 2.01315 A48 1.75942 0.01603 0.00000 0.01291 0.01279 1.77221 A49 1.86399 0.02618 0.00000 0.01981 0.01976 1.88375 A50 1.83367 0.00760 0.00000 0.00434 0.00443 1.83810 A51 1.95682 -0.00404 0.00000 -0.00665 -0.00655 1.95026 A52 2.01222 -0.01160 0.00000 -0.00949 -0.00966 2.00256 A53 1.68869 0.01488 0.00000 0.01169 0.01203 1.70072 A54 2.03043 -0.01005 0.00000 -0.00871 -0.00898 2.02145 A55 1.84880 0.00644 0.00000 0.00675 0.00666 1.85547 A56 2.29290 -0.01430 0.00000 -0.01316 -0.01322 2.27969 A57 1.69677 0.00662 0.00000 0.00744 0.00722 1.70399 A58 1.84684 0.00218 0.00000 0.00175 0.00189 1.84873 A59 1.46538 -0.01394 0.00000 -0.00353 -0.00365 1.46173 A60 2.15701 0.00600 0.00000 0.00718 0.00715 2.16417 A61 1.69233 0.03373 0.00000 0.02794 0.02802 1.72034 A62 1.94091 -0.00643 0.00000 -0.01177 -0.01170 1.92922 A63 2.09573 0.01740 0.00000 0.01403 0.01381 2.10955 A64 2.03942 -0.02501 0.00000 -0.02051 -0.02073 2.01869 A65 3.13135 0.07488 0.00000 0.06042 0.06052 3.19187 A66 3.17319 0.06186 0.00000 0.04819 0.04800 3.22118 A67 3.14066 0.01769 0.00000 0.01480 0.01517 3.15582 A68 3.15527 0.01053 0.00000 0.00687 0.00698 3.16225 D1 -0.18012 0.00193 0.00000 0.00262 0.00281 -0.17731 D2 2.12889 -0.01076 0.00000 -0.00667 -0.00592 2.12297 D3 -2.31837 0.01175 0.00000 0.01079 0.01042 -2.30795 D4 -0.62871 -0.00104 0.00000 -0.00053 -0.00036 -0.62908 D5 1.51731 0.00894 0.00000 0.00851 0.00847 1.52578 D6 -2.58647 -0.00444 0.00000 -0.00430 -0.00427 -2.59074 D7 -2.94023 0.00587 0.00000 0.00590 0.00582 -2.93440 D8 -0.79420 0.01585 0.00000 0.01493 0.01466 -0.77954 D9 1.38520 0.00247 0.00000 0.00212 0.00192 1.38712 D10 1.64306 -0.01517 0.00000 -0.01392 -0.01361 1.62945 D11 -2.49410 -0.00520 0.00000 -0.00488 -0.00477 -2.49887 D12 -0.31470 -0.01858 0.00000 -0.01770 -0.01751 -0.33221 D13 0.03277 0.00920 0.00000 0.00410 0.00402 0.03679 D14 2.34017 0.00450 0.00000 0.00110 0.00129 2.34145 D15 -2.10392 0.00306 0.00000 -0.00083 -0.00144 -2.10536 D16 0.38870 0.01472 0.00000 0.01174 0.01224 0.40094 D17 2.64631 0.01537 0.00000 0.01122 0.01118 2.65750 D18 -1.72580 0.00357 0.00000 0.00184 0.00247 -1.72332 D19 2.69365 0.01571 0.00000 0.01374 0.01308 2.70673 D20 -1.33192 0.01636 0.00000 0.01322 0.01202 -1.31990 D21 0.57916 0.00456 0.00000 0.00383 0.00331 0.58247 D22 -1.75767 -0.01437 0.00000 -0.01085 -0.00992 -1.76759 D23 0.49994 -0.01372 0.00000 -0.01137 -0.01098 0.48896 D24 2.41102 -0.02552 0.00000 -0.02076 -0.01969 2.39133 D25 0.96484 -0.00935 0.00000 -0.01372 -0.01369 0.95115 D26 2.90480 0.03659 0.00000 0.02667 0.02682 2.93162 D27 -1.42239 0.02076 0.00000 0.01760 0.01781 -1.40458 D28 -2.17582 -0.02704 0.00000 -0.02852 -0.02886 -2.20467 D29 -0.23586 0.01890 0.00000 0.01187 0.01166 -0.22420 D30 1.72014 0.00307 0.00000 0.00280 0.00265 1.72278 D31 0.21278 0.00485 0.00000 -0.00062 -0.00111 0.21167 D32 0.56537 -0.00172 0.00000 -0.00240 -0.00268 0.56269 D33 2.82039 0.00006 0.00000 -0.00188 -0.00188 2.81851 D34 -1.55012 0.00010 0.00000 -0.00182 -0.00213 -1.55225 D35 -0.87751 0.02589 0.00000 0.02779 0.02777 -0.84974 D36 1.62514 0.00662 0.00000 0.01189 0.01162 1.63676 D37 -2.65988 -0.00007 0.00000 0.00543 0.00513 -2.65475 D38 -2.73143 0.04305 0.00000 0.03235 0.03258 -2.69885 D39 -0.22878 0.02379 0.00000 0.01645 0.01643 -0.21235 D40 1.76938 0.01709 0.00000 0.00999 0.00995 1.77933 D41 1.37453 0.01096 0.00000 0.00685 0.00725 1.38179 D42 -2.40600 -0.00830 0.00000 -0.00905 -0.00889 -2.41490 D43 -0.40784 -0.01499 0.00000 -0.01551 -0.01538 -0.42322 D44 0.20795 -0.01255 0.00000 -0.01035 -0.01025 0.19771 D45 -1.73796 0.00370 0.00000 0.00519 0.00537 -1.73258 D46 2.29633 0.00212 0.00000 0.00206 0.00208 2.29842 D47 2.49523 -0.02759 0.00000 -0.02435 -0.02481 2.47043 D48 0.54932 -0.01133 0.00000 -0.00881 -0.00918 0.54014 D49 -1.69958 -0.01292 0.00000 -0.01194 -0.01247 -1.71205 D50 -1.52704 -0.01627 0.00000 -0.01695 -0.01690 -1.54394 D51 2.81023 -0.00001 0.00000 -0.00141 -0.00128 2.80895 D52 0.56134 -0.00160 0.00000 -0.00454 -0.00457 0.55677 D53 -0.17431 0.01176 0.00000 0.00751 0.00737 -0.16694 D54 1.86681 0.00589 0.00000 0.00547 0.00544 1.87225 D55 -2.31271 0.00150 0.00000 0.00029 0.00025 -2.31245 D56 -2.65574 0.01900 0.00000 0.01510 0.01492 -2.64082 D57 -0.61462 0.01313 0.00000 0.01306 0.01299 -0.60163 D58 1.48904 0.00874 0.00000 0.00789 0.00781 1.49685 D59 1.69661 0.00800 0.00000 0.00578 0.00559 1.70220 D60 -2.54545 0.00213 0.00000 0.00373 0.00366 -2.54179 D61 -0.44179 -0.00226 0.00000 -0.00144 -0.00153 -0.44331 D62 0.78918 0.00024 0.00000 0.00221 0.00190 0.79109 D63 -1.50385 0.00449 0.00000 0.00557 0.00542 -1.49843 D64 2.76630 0.00215 0.00000 0.00357 0.00343 2.76973 D65 -1.29957 -0.00249 0.00000 -0.00215 -0.00232 -1.30189 D66 2.69058 0.00176 0.00000 0.00121 0.00120 2.69178 D67 0.67754 -0.00058 0.00000 -0.00079 -0.00079 0.67675 D68 3.00214 0.00149 0.00000 0.00242 0.00225 3.00438 D69 0.70910 0.00574 0.00000 0.00578 0.00577 0.71487 D70 -1.30393 0.00340 0.00000 0.00378 0.00377 -1.30016 D71 0.35314 -0.00992 0.00000 -0.00452 -0.00464 0.34850 D72 2.60434 -0.00995 0.00000 -0.00489 -0.00468 2.59965 D73 -1.76105 -0.00137 0.00000 0.00166 0.00146 -1.75959 D74 -0.23651 0.01477 0.00000 0.00917 0.00927 -0.22724 D75 1.92343 0.01489 0.00000 0.01397 0.01409 1.93753 D76 -1.88699 -0.01523 0.00000 -0.02031 -0.02042 -1.90742 D77 2.89140 0.00424 0.00000 0.00229 0.00229 2.89370 D78 -1.23184 0.00436 0.00000 0.00710 0.00711 -1.22473 D79 1.24092 -0.02577 0.00000 -0.02718 -0.02741 1.21352 D80 0.11256 0.00368 0.00000 0.00461 0.00483 0.11739 D81 2.31654 -0.00005 0.00000 -0.00006 0.00005 2.31659 D82 -2.01927 -0.00349 0.00000 -0.00349 -0.00337 -2.02263 D83 -2.11422 0.00866 0.00000 0.00965 0.00971 -2.10452 D84 0.08975 0.00493 0.00000 0.00499 0.00492 0.09468 D85 2.03713 0.00149 0.00000 0.00155 0.00151 2.03864 D86 2.13972 -0.00349 0.00000 -0.00258 -0.00245 2.13727 D87 -1.93949 -0.00722 0.00000 -0.00724 -0.00723 -1.94672 D88 0.00789 -0.01066 0.00000 -0.01068 -0.01065 -0.00276 D89 0.27338 -0.01424 0.00000 -0.01386 -0.01385 0.25954 D90 2.24596 -0.00988 0.00000 -0.00943 -0.00955 2.23641 D91 -1.92897 -0.00488 0.00000 -0.00608 -0.00602 -1.93499 D92 -1.88246 -0.00575 0.00000 -0.00536 -0.00529 -1.88775 D93 0.09011 -0.00139 0.00000 -0.00093 -0.00099 0.08912 D94 2.19837 0.00361 0.00000 0.00242 0.00253 2.20090 D95 2.34594 -0.00452 0.00000 -0.00398 -0.00394 2.34200 D96 -1.96467 -0.00016 0.00000 0.00045 0.00036 -1.96431 D97 0.14359 0.00484 0.00000 0.00380 0.00389 0.14747 D98 -0.97044 0.00417 0.00000 0.00349 0.00328 -0.96716 D99 1.52981 -0.00996 0.00000 -0.01103 -0.01117 1.51864 D100 -2.70737 -0.00849 0.00000 -0.00910 -0.00931 -2.71669 D101 -2.90036 -0.00347 0.00000 -0.00498 -0.00503 -2.90539 D102 -0.40011 -0.01760 0.00000 -0.01950 -0.01948 -0.41959 D103 1.64589 -0.01613 0.00000 -0.01756 -0.01763 1.62826 D104 1.18476 0.00824 0.00000 0.00801 0.00801 1.19277 D105 -2.59817 -0.00589 0.00000 -0.00651 -0.00644 -2.60461 D106 -0.55217 -0.00441 0.00000 -0.00457 -0.00459 -0.55676 D107 -2.82574 -0.03375 0.00000 -0.03088 -0.03092 -2.85666 D108 1.76416 -0.01399 0.00000 -0.02129 -0.02112 1.74304 D109 -0.73216 -0.00242 0.00000 -0.00257 -0.00285 -0.73501 D110 1.11178 -0.02220 0.00000 -0.01845 -0.01854 1.09324 D111 -0.58151 -0.00244 0.00000 -0.00886 -0.00874 -0.59024 D112 -3.07782 0.00913 0.00000 0.00986 0.00953 -3.06829 D113 -0.95699 -0.02359 0.00000 -0.02081 -0.02075 -0.97775 D114 -2.65027 -0.00383 0.00000 -0.01121 -0.01095 -2.66123 D115 1.13659 0.00775 0.00000 0.00750 0.00731 1.14391 Item Value Threshold Converged? Maximum Force 0.307381 0.000450 NO RMS Force 0.036483 0.000300 NO Maximum Displacement 0.276561 0.001800 NO RMS Displacement 0.075235 0.001200 NO Predicted change in Energy=-1.490383D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259989 -0.469673 0.362045 2 6 0 -0.645593 -0.288470 0.256121 3 6 0 -0.675899 0.927402 -0.611333 4 6 0 -1.428248 2.271894 -0.338869 5 6 0 -2.799299 2.102907 0.047065 6 6 0 -3.230968 0.621046 -0.144350 7 1 0 -2.565349 -1.445341 -0.009714 8 1 0 -0.924224 2.957888 0.086980 9 1 0 -2.933536 2.317577 1.106364 10 1 0 -3.537955 0.597088 -1.212716 11 6 0 0.658442 -0.206876 0.193929 12 6 0 2.554910 -0.242588 0.127610 13 6 0 3.424397 1.052028 0.019031 14 6 0 2.737458 2.313148 0.119110 15 6 0 1.275261 2.238468 0.681932 16 6 0 0.687530 1.157096 -0.397379 17 1 0 2.873065 -0.833754 0.935838 18 1 0 4.220911 0.952142 0.776974 19 1 0 3.310424 2.810372 0.881773 20 1 0 1.192948 2.275380 1.634768 21 1 0 -2.734606 -0.663370 1.548292 22 1 0 -4.197178 0.529837 0.596962 23 1 0 -3.604996 2.823380 -0.549288 24 1 0 -1.651174 2.700013 -1.493752 25 1 0 -0.837769 0.459769 -1.529990 26 1 0 0.950792 1.291039 -1.296639 27 1 0 0.691077 3.228366 0.255217 28 1 0 2.771498 2.823831 -0.926607 29 1 0 3.884073 0.969163 -0.870312 30 1 0 2.692822 -0.877750 -0.807672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.627983 0.000000 3 C 2.325645 1.493900 0.000000 4 C 2.949451 2.742630 1.564584 0.000000 5 C 2.647308 3.225033 2.514782 1.434323 0.000000 6 C 1.545608 2.769794 2.615398 2.452128 1.555278 7 H 1.087831 2.257096 3.092228 3.901176 3.556406 8 H 3.688917 3.262680 2.161523 0.951828 2.061187 9 H 2.962506 3.570585 3.159113 2.087266 1.089136 10 H 2.291517 3.362656 2.943151 2.831863 2.097655 11 C 2.935058 1.308064 1.927563 3.283664 4.160846 12 C 4.825948 3.203410 3.514688 4.733472 5.845971 13 C 5.894529 4.291615 4.150339 5.016405 6.311855 14 C 5.725172 4.269921 3.755642 4.191008 5.541216 15 C 4.464790 3.202563 2.682994 2.890002 4.125951 16 C 3.451227 2.072182 1.399097 2.392219 3.640064 17 H 5.177841 3.624955 4.253299 5.456300 6.449000 18 H 6.647991 5.049085 5.089867 5.907609 7.151249 19 H 6.485238 5.064023 4.654644 4.922899 6.206928 20 H 4.591069 3.442996 3.217856 3.281146 4.299835 21 H 1.292270 2.484800 3.381244 3.726087 3.148040 22 H 2.192466 3.660540 3.743988 3.402575 2.175087 23 H 3.672026 4.369251 3.489727 2.255359 1.234450 24 H 3.723110 3.606144 2.207255 1.251693 2.012174 25 H 2.542905 1.946018 1.043463 2.247494 3.005762 26 H 4.020007 2.730266 1.802221 2.745766 4.065446 27 H 4.732409 3.762289 2.813177 2.399857 3.673242 28 H 6.150094 4.770930 3.947200 4.276440 5.701013 29 H 6.429499 4.834084 4.567511 5.495479 6.840645 30 H 5.105399 3.553016 3.826931 5.207999 6.307003 6 7 8 9 10 6 C 0.000000 7 H 2.175116 0.000000 8 H 3.291718 4.700114 0.000000 9 H 2.128607 3.942175 2.342323 0.000000 10 H 1.111855 2.562165 3.754221 2.950176 0.000000 11 C 3.990914 3.459493 3.540057 4.484162 4.498306 12 C 5.856296 5.261418 4.727480 6.134773 6.294802 13 C 6.671305 6.489586 4.748412 6.573220 7.085091 14 C 6.209245 6.500969 3.718150 5.756289 6.640741 15 C 4.858487 5.366481 2.389408 4.230884 5.426866 16 C 3.963079 4.183800 2.464794 4.089020 4.339713 17 H 6.367296 5.553778 5.432910 6.608826 6.911206 18 H 7.515913 7.240174 5.565206 7.291023 8.017788 19 H 6.973943 7.309621 4.311113 6.267402 7.495719 20 H 5.047089 5.538310 2.709960 4.160392 5.771159 21 H 2.182003 1.751431 4.304234 3.020086 3.139632 22 H 1.221239 2.632916 4.107036 2.247732 1.927183 23 H 2.270274 4.426509 2.758526 1.856846 2.324007 24 H 2.939173 4.496893 1.758882 2.924263 2.839229 25 H 2.770091 2.987509 2.977023 3.846304 2.722227 26 H 4.389052 4.637585 2.865043 4.681475 4.542848 27 H 4.726543 5.702459 1.646408 3.832990 5.192607 28 H 6.441567 6.895539 3.834540 6.077556 6.696973 29 H 7.160448 6.940137 5.290667 7.225321 7.439233 30 H 6.146355 5.348576 5.347480 6.747560 6.415746 11 12 13 14 15 11 C 0.000000 12 C 1.897963 0.000000 13 C 3.044000 1.563275 0.000000 14 C 3.267787 2.562262 1.439557 0.000000 15 C 2.568720 2.846122 2.542805 1.568555 0.000000 16 C 1.486913 2.392036 2.770356 2.409445 1.636981 17 H 2.418255 1.050682 2.168104 3.253987 3.472174 18 H 3.791365 2.150491 1.104033 2.117960 3.215667 19 H 4.075528 3.234212 1.961909 1.075721 2.123416 20 H 2.919471 3.235217 3.014392 2.164292 0.957097 21 H 3.681774 5.493120 6.573777 6.391065 5.024966 22 H 4.927700 6.812314 7.661272 7.176191 5.733606 23 H 5.283155 6.913956 7.271384 6.397954 5.067044 24 H 4.078308 5.383201 5.546691 4.691597 3.675683 25 H 2.378016 3.840731 4.573434 4.351644 3.538541 26 H 2.133309 2.636984 2.811908 2.498245 2.217577 27 H 3.435944 3.941786 3.501894 2.245846 1.226073 28 H 3.860802 3.249801 2.111822 1.164250 2.273494 29 H 3.594492 2.056906 1.004539 2.024840 3.290364 30 H 2.364736 1.138949 2.223215 3.323064 3.733526 16 17 18 19 20 16 C 0.000000 17 H 3.243071 0.000000 18 H 3.729060 2.243067 0.000000 19 H 3.353971 3.670676 2.071953 0.000000 20 H 2.373948 3.602501 3.413990 2.310178 0.000000 21 H 4.337136 5.643590 7.182202 7.003822 4.906058 22 H 5.024195 7.208505 8.430597 7.851499 5.759984 23 H 4.607099 7.585875 8.155079 7.061949 5.300063 24 H 3.008681 6.233711 6.533959 5.502068 4.249350 25 H 2.023762 4.639375 5.581645 5.343168 4.175638 26 H 0.946528 3.632331 3.886952 3.552705 3.101727 27 H 2.171648 4.661023 4.232393 2.725485 1.750205 28 H 2.720480 4.105721 2.916539 1.887024 3.058311 29 H 3.236800 2.744963 1.681457 2.605557 3.901767 30 H 2.886197 1.753354 2.862632 4.103402 4.261146 21 22 23 24 25 21 H 0.000000 22 H 2.113738 0.000000 23 H 4.161111 2.631523 0.000000 24 H 4.662639 3.944982 2.173626 0.000000 25 H 3.786192 3.976740 3.769082 2.383618 0.000000 26 H 5.049307 5.537757 4.864341 2.965517 1.986056 27 H 5.343497 5.594094 4.389474 2.970554 3.631731 28 H 6.971577 7.493072 6.387648 4.460607 4.356567 29 H 7.233376 8.225115 7.721874 5.832965 4.794837 30 H 5.920600 7.171220 7.309421 5.669339 3.843927 26 27 28 29 30 26 H 0.000000 27 H 2.495785 0.000000 28 H 2.408598 2.426625 0.000000 29 H 2.981526 4.070140 2.163512 0.000000 30 H 2.824429 4.690086 3.704327 2.198657 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -2.328511 1.410553 -0.327429 2 6 0 -0.711050 1.291516 -0.186078 3 6 0 -0.710751 0.025436 0.606878 4 6 0 -1.396120 -1.330733 0.234053 5 6 0 -2.762697 -1.196766 -0.180440 6 6 0 -3.263701 0.251368 0.085625 7 1 0 -2.685919 2.348331 0.092343 8 1 0 -0.851578 -1.967991 -0.216892 9 1 0 -2.859664 -1.352747 -1.253978 10 1 0 -3.599271 0.198008 1.144288 11 6 0 0.593235 1.261370 -0.091395 12 6 0 2.483937 1.372936 0.031336 13 6 0 3.406146 0.111937 0.088240 14 6 0 2.777944 -1.168706 -0.105774 15 6 0 1.329095 -1.121984 -0.704956 16 6 0 0.666555 -0.133283 0.418974 17 1 0 2.796921 2.024569 -0.731126 18 1 0 4.217066 0.290755 -0.639305 19 1 0 3.391878 -1.594522 -0.879687 20 1 0 1.273417 -1.104907 -1.660279 21 1 0 -2.779978 1.655129 -1.513314 22 1 0 -4.213267 0.346227 -0.676446 23 1 0 -3.551387 -1.985154 0.348975 24 1 0 -1.630203 -1.836614 1.354779 25 1 0 -0.916908 0.429680 1.546506 26 1 0 0.911829 -0.309900 1.315949 27 1 0 0.777864 -2.159518 -0.354354 28 1 0 2.806963 -1.739522 0.908527 29 1 0 3.838344 0.160419 0.993753 30 1 0 2.569402 1.955893 1.006047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1684862 0.6068754 0.5075046 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4933016726 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005294 0.001552 0.002208 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.392500767075 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0090 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 0.010911898 -0.033237234 0.074918978 2 6 -0.125423608 -0.017022826 0.029424162 3 6 -0.130949002 0.073056176 0.004440788 4 6 -0.023966101 -0.039588125 -0.133765841 5 6 -0.088045552 -0.007786909 0.015627520 6 6 -0.026535712 0.012086295 0.027395282 7 1 0.006037535 -0.003235287 -0.010458687 8 1 0.044559941 0.055636148 0.041614171 9 1 -0.004860177 0.008112421 0.010789352 10 1 0.002044040 -0.016122444 0.007749793 11 6 0.155035212 -0.018048184 0.026385520 12 6 -0.059176200 -0.039425099 -0.013698652 13 6 -0.021739584 -0.081655526 0.029260878 14 6 -0.039748579 0.058032696 0.005398824 15 6 -0.006161319 0.027452096 -0.154729727 16 6 0.086984388 0.045624022 0.101521808 17 1 -0.003123525 -0.008716832 0.018941254 18 1 0.003324636 -0.001140061 0.006712524 19 1 0.008058098 0.031259282 0.006915461 20 1 -0.012146704 -0.018395580 0.063912596 21 1 0.042036954 0.013450557 -0.054771222 22 1 0.031437107 -0.002151969 -0.035402858 23 1 0.036106504 -0.030274136 0.025383787 24 1 0.023529036 -0.011238168 0.036432013 25 1 -0.024297325 0.002088339 -0.053972041 26 1 0.073211932 0.023921888 -0.086536326 27 1 0.023632505 -0.028550357 0.021678393 28 1 -0.004578917 -0.002983151 0.027901133 29 1 0.032645440 -0.004712461 -0.053725859 30 1 -0.008802922 0.013564430 0.014656976 ------------------------------------------------------------------- Cartesian Forces: Max 0.155035212 RMS 0.048721584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171149228 RMS 0.025611975 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-01 DEPred=-1.49D-01 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7177D-01 Trust test= 9.44D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13548717 RMS(Int)= 0.00749258 Iteration 2 RMS(Cart)= 0.01336750 RMS(Int)= 0.00152819 Iteration 3 RMS(Cart)= 0.00006787 RMS(Int)= 0.00152774 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00152774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07644 -0.06411 -0.10369 0.00000 -0.10457 2.97187 R2 2.92078 -0.00265 -0.01047 0.00000 -0.01169 2.90909 R3 2.05570 0.00478 0.00482 0.00000 0.00482 2.06052 R4 2.44204 -0.06773 -0.12233 0.00000 -0.12233 2.31970 R5 2.82306 0.05836 0.11609 0.00000 0.11767 2.94073 R6 2.47188 0.05383 0.06374 0.00000 0.06217 2.53405 R7 2.95664 -0.01822 0.00397 0.00000 0.00539 2.96203 R8 2.64391 0.17115 0.29482 0.00000 0.29684 2.94075 R9 1.97186 0.05035 0.07799 0.00000 0.07799 2.04985 R10 2.71048 0.07649 0.12442 0.00000 0.12521 2.83569 R11 1.79869 0.08231 0.08604 0.00000 0.08604 1.88473 R12 2.36536 -0.04165 -0.06721 0.00000 -0.06721 2.29815 R13 2.93905 0.00417 0.01138 0.00000 0.01054 2.94959 R14 2.05817 0.01269 0.02053 0.00000 0.02053 2.07870 R15 2.33277 -0.05350 -0.09065 0.00000 -0.09065 2.24212 R16 2.10110 -0.00766 -0.01188 0.00000 -0.01188 2.08923 R17 2.30781 -0.04620 -0.07943 0.00000 -0.07943 2.22838 R18 3.58663 -0.08439 -0.14992 0.00000 -0.15072 3.43591 R19 2.80986 0.04447 0.08625 0.00000 0.08500 2.89486 R20 2.95416 0.00027 0.00316 0.00000 0.00229 2.95645 R21 1.98550 0.01853 0.02430 0.00000 0.02430 2.00980 R22 2.15230 -0.02067 -0.03275 0.00000 -0.03275 2.11955 R23 2.72037 0.09736 0.15603 0.00000 0.15605 2.87641 R24 2.08632 0.00711 0.01430 0.00000 0.01430 2.10062 R25 1.89830 0.06289 0.07891 0.00000 0.07891 1.97722 R26 2.96414 -0.02148 -0.03377 0.00000 -0.03291 2.93123 R27 2.03282 0.02364 0.03738 0.00000 0.03738 2.07020 R28 2.20011 -0.02650 -0.03909 0.00000 -0.03909 2.16103 R29 3.09345 -0.04183 -0.04879 0.00000 -0.04814 3.04531 R30 1.80865 0.06396 0.06629 0.00000 0.06629 1.87494 R31 2.31694 -0.04186 -0.07138 0.00000 -0.07138 2.24556 R32 1.78868 0.10596 0.11825 0.00000 0.11825 1.90693 A1 2.12129 -0.00031 -0.00167 0.00000 -0.00399 2.11730 A2 1.93473 0.00118 0.00128 0.00000 0.00094 1.93568 A3 2.02708 -0.01227 -0.02264 0.00000 -0.02309 2.00399 A4 1.92263 -0.00679 -0.01084 0.00000 -0.00693 1.91569 A5 1.74752 0.00481 0.00654 0.00000 0.00977 1.75729 A6 1.64705 0.01715 0.03552 0.00000 0.03114 1.67819 A7 1.67926 0.03086 0.06449 0.00000 0.06511 1.74437 A8 1.51261 0.02844 0.05656 0.00000 0.05613 1.56874 A9 2.22438 -0.01097 -0.03238 0.00000 -0.03058 2.19380 A10 1.59585 -0.03424 -0.07049 0.00000 -0.06667 1.52918 A11 1.72097 0.01744 0.03955 0.00000 0.03691 1.75788 A12 1.87643 0.04661 0.11631 0.00000 0.11350 1.98993 A13 2.05311 -0.01939 -0.04970 0.00000 -0.05079 2.00232 A14 1.93840 -0.00354 -0.00999 0.00000 -0.00758 1.93082 A15 1.98806 -0.02595 -0.04341 0.00000 -0.04156 1.94650 A16 2.02930 0.01742 0.03553 0.00000 0.03347 2.06277 A17 1.79147 -0.00929 -0.02154 0.00000 -0.01942 1.77205 A18 2.06088 -0.00214 -0.01173 0.00000 -0.01250 2.04838 A19 1.68939 0.03081 0.06189 0.00000 0.06185 1.75124 A20 1.83444 -0.00667 -0.01330 0.00000 -0.01295 1.82149 A21 1.92245 0.01127 0.02663 0.00000 0.02659 1.94903 A22 1.93509 0.00147 0.00395 0.00000 0.00328 1.93837 A23 2.00991 -0.00850 -0.01577 0.00000 -0.01509 1.99482 A24 1.84761 -0.00908 -0.01831 0.00000 -0.01753 1.83008 A25 1.89176 0.00403 0.00347 0.00000 0.00272 1.89448 A26 1.84874 0.00021 -0.00158 0.00000 -0.00165 1.84709 A27 2.04619 0.00318 0.01019 0.00000 0.01035 2.05654 A28 2.06356 -0.01178 -0.02434 0.00000 -0.02536 2.03821 A29 1.81877 -0.00092 -0.00366 0.00000 -0.00311 1.81566 A30 1.78792 0.01087 0.02087 0.00000 0.02088 1.80880 A31 1.78856 0.00195 0.00431 0.00000 0.00458 1.79314 A32 1.94252 -0.00197 -0.00436 0.00000 -0.00483 1.93768 A33 1.66657 0.01371 0.02823 0.00000 0.02548 1.69206 A34 1.55461 0.03307 0.06776 0.00000 0.06926 1.62387 A35 2.14433 -0.01081 -0.01690 0.00000 -0.01916 2.12517 A36 1.86114 -0.00244 -0.00636 0.00000 -0.00551 1.85562 A37 1.73167 0.00243 -0.00104 0.00000 -0.00122 1.73045 A38 1.92940 0.00943 0.01479 0.00000 0.01665 1.94604 A39 1.91500 -0.00275 -0.00112 0.00000 0.00009 1.91510 A40 1.85589 0.00542 0.01338 0.00000 0.01099 1.86688 A41 2.04345 0.01159 0.02029 0.00000 0.01905 2.06251 A42 1.85320 -0.00967 -0.02118 0.00000 -0.02054 1.83265 A43 1.82109 0.00223 0.00359 0.00000 0.00360 1.82469 A44 1.95606 -0.00260 -0.00497 0.00000 -0.00492 1.95114 A45 1.93069 -0.00337 0.00083 0.00000 0.00133 1.93202 A46 1.84439 0.00119 -0.00006 0.00000 -0.00022 1.84417 A47 2.01315 -0.02693 -0.04174 0.00000 -0.04115 1.97199 A48 1.77221 0.01215 0.02558 0.00000 0.02492 1.79713 A49 1.88375 0.01943 0.03952 0.00000 0.03917 1.92293 A50 1.83810 0.00789 0.00887 0.00000 0.00936 1.84746 A51 1.95026 -0.00308 -0.01311 0.00000 -0.01246 1.93780 A52 2.00256 -0.01016 -0.01932 0.00000 -0.02029 1.98227 A53 1.70072 0.01126 0.02406 0.00000 0.02603 1.72676 A54 2.02145 -0.00780 -0.01796 0.00000 -0.01940 2.00205 A55 1.85547 0.00945 0.01333 0.00000 0.01274 1.86820 A56 2.27969 -0.01299 -0.02643 0.00000 -0.02676 2.25292 A57 1.70399 0.00407 0.01445 0.00000 0.01318 1.71717 A58 1.84873 0.00169 0.00379 0.00000 0.00461 1.85334 A59 1.46173 -0.00455 -0.00729 0.00000 -0.00805 1.45368 A60 2.16417 -0.00368 0.01431 0.00000 0.01395 2.17812 A61 1.72034 0.02614 0.05603 0.00000 0.05649 1.77684 A62 1.92922 -0.00635 -0.02340 0.00000 -0.02283 1.90639 A63 2.10955 0.01156 0.02763 0.00000 0.02620 2.13575 A64 2.01869 -0.01557 -0.04146 0.00000 -0.04269 1.97600 A65 3.19187 0.05930 0.12105 0.00000 0.12124 3.31311 A66 3.22118 0.04678 0.09600 0.00000 0.09474 3.31593 A67 3.15582 0.01122 0.03033 0.00000 0.03217 3.18800 A68 3.16225 0.00283 0.01396 0.00000 0.01433 3.17659 D1 -0.17731 0.00347 0.00562 0.00000 0.00645 -0.17086 D2 2.12297 -0.00623 -0.01184 0.00000 -0.00754 2.11543 D3 -2.30795 0.00912 0.02085 0.00000 0.01891 -2.28903 D4 -0.62908 -0.00032 -0.00073 0.00000 0.00045 -0.62863 D5 1.52578 0.00759 0.01695 0.00000 0.01692 1.54271 D6 -2.59074 -0.00365 -0.00853 0.00000 -0.00817 -2.59891 D7 -2.93440 0.00602 0.01165 0.00000 0.01103 -2.92337 D8 -0.77954 0.01393 0.02933 0.00000 0.02750 -0.75204 D9 1.38712 0.00269 0.00385 0.00000 0.00241 1.38953 D10 1.62945 -0.01301 -0.02721 0.00000 -0.02517 1.60428 D11 -2.49887 -0.00509 -0.00954 0.00000 -0.00870 -2.50757 D12 -0.33221 -0.01634 -0.03501 0.00000 -0.03379 -0.36600 D13 0.03679 0.00440 0.00805 0.00000 0.00746 0.04425 D14 2.34145 0.00175 0.00257 0.00000 0.00322 2.34468 D15 -2.10536 -0.00109 -0.00289 0.00000 -0.00597 -2.11133 D16 0.40094 0.01106 0.02449 0.00000 0.02757 0.42851 D17 2.65750 0.00770 0.02237 0.00000 0.02242 2.67992 D18 -1.72332 0.00087 0.00495 0.00000 0.00913 -1.71419 D19 2.70673 0.01280 0.02616 0.00000 0.02196 2.72870 D20 -1.31990 0.00944 0.02404 0.00000 0.01681 -1.30308 D21 0.58247 0.00261 0.00662 0.00000 0.00352 0.58599 D22 -1.76759 -0.00727 -0.01984 0.00000 -0.01456 -1.78215 D23 0.48896 -0.01063 -0.02196 0.00000 -0.01971 0.46925 D24 2.39133 -0.01746 -0.03938 0.00000 -0.03300 2.35833 D25 0.95115 -0.00488 -0.02738 0.00000 -0.02713 0.92402 D26 2.93162 0.02327 0.05365 0.00000 0.05434 2.98596 D27 -1.40458 0.01528 0.03563 0.00000 0.03676 -1.36782 D28 -2.20467 -0.01610 -0.05771 0.00000 -0.05930 -2.26397 D29 -0.22420 0.01205 0.02332 0.00000 0.02216 -0.20204 D30 1.72278 0.00406 0.00530 0.00000 0.00459 1.72737 D31 0.21167 -0.00038 -0.00221 0.00000 -0.00503 0.20664 D32 0.56269 -0.00295 -0.00536 0.00000 -0.00719 0.55550 D33 2.81851 -0.00185 -0.00377 0.00000 -0.00402 2.81449 D34 -1.55225 -0.00176 -0.00427 0.00000 -0.00625 -1.55850 D35 -0.84974 0.02092 0.05554 0.00000 0.05532 -0.79442 D36 1.63676 0.00501 0.02324 0.00000 0.02156 1.65832 D37 -2.65475 -0.00088 0.01027 0.00000 0.00848 -2.64627 D38 -2.69885 0.03261 0.06516 0.00000 0.06645 -2.63240 D39 -0.21235 0.01670 0.03286 0.00000 0.03269 -0.17966 D40 1.77933 0.01081 0.01989 0.00000 0.01961 1.79893 D41 1.38179 0.01147 0.01451 0.00000 0.01697 1.39875 D42 -2.41490 -0.00444 -0.01779 0.00000 -0.01679 -2.43169 D43 -0.42322 -0.01033 -0.03076 0.00000 -0.02988 -0.45310 D44 0.19771 -0.00896 -0.02050 0.00000 -0.01990 0.17780 D45 -1.73258 0.00235 0.01075 0.00000 0.01170 -1.72089 D46 2.29842 0.00122 0.00417 0.00000 0.00422 2.30263 D47 2.47043 -0.02184 -0.04961 0.00000 -0.05210 2.41833 D48 0.54014 -0.01053 -0.01837 0.00000 -0.02050 0.51964 D49 -1.71205 -0.01165 -0.02494 0.00000 -0.02798 -1.74003 D50 -1.54394 -0.01387 -0.03380 0.00000 -0.03333 -1.57727 D51 2.80895 -0.00256 -0.00256 0.00000 -0.00173 2.80722 D52 0.55677 -0.00368 -0.00914 0.00000 -0.00921 0.54756 D53 -0.16694 0.00786 0.01474 0.00000 0.01370 -0.15324 D54 1.87225 0.00450 0.01088 0.00000 0.01057 1.88282 D55 -2.31245 -0.00018 0.00051 0.00000 0.00020 -2.31225 D56 -2.64082 0.01651 0.02984 0.00000 0.02864 -2.61218 D57 -0.60163 0.01315 0.02598 0.00000 0.02551 -0.57612 D58 1.49685 0.00847 0.01561 0.00000 0.01514 1.51199 D59 1.70220 0.00606 0.01118 0.00000 0.00999 1.71219 D60 -2.54179 0.00270 0.00732 0.00000 0.00685 -2.53494 D61 -0.44331 -0.00198 -0.00305 0.00000 -0.00351 -0.44682 D62 0.79109 0.00108 0.00381 0.00000 0.00202 0.79311 D63 -1.49843 0.00507 0.01084 0.00000 0.01004 -1.48839 D64 2.76973 0.00271 0.00686 0.00000 0.00614 2.77587 D65 -1.30189 -0.00142 -0.00464 0.00000 -0.00571 -1.30760 D66 2.69178 0.00257 0.00240 0.00000 0.00230 2.69408 D67 0.67675 0.00022 -0.00159 0.00000 -0.00160 0.67516 D68 3.00438 0.00091 0.00450 0.00000 0.00338 3.00776 D69 0.71487 0.00490 0.01153 0.00000 0.01139 0.72626 D70 -1.30016 0.00255 0.00755 0.00000 0.00749 -1.29267 D71 0.34850 -0.00678 -0.00928 0.00000 -0.00996 0.33853 D72 2.59965 -0.00509 -0.00937 0.00000 -0.00822 2.59144 D73 -1.75959 0.00100 0.00292 0.00000 0.00164 -1.75795 D74 -0.22724 0.01010 0.01855 0.00000 0.01915 -0.20809 D75 1.93753 0.00365 0.02819 0.00000 0.02867 1.96619 D76 -1.90742 -0.01719 -0.04085 0.00000 -0.04160 -1.94902 D77 2.89370 0.00726 0.00459 0.00000 0.00481 2.89851 D78 -1.22473 0.00081 0.01423 0.00000 0.01433 -1.21039 D79 1.21352 -0.02002 -0.05481 0.00000 -0.05594 1.15758 D80 0.11739 0.00246 0.00967 0.00000 0.01089 0.12829 D81 2.31659 -0.00071 0.00010 0.00000 0.00066 2.31725 D82 -2.02263 -0.00222 -0.00673 0.00000 -0.00605 -2.02868 D83 -2.10452 0.00626 0.01942 0.00000 0.01965 -2.08487 D84 0.09468 0.00309 0.00985 0.00000 0.00941 0.10409 D85 2.03864 0.00158 0.00301 0.00000 0.00271 2.04135 D86 2.13727 -0.00429 -0.00489 0.00000 -0.00403 2.13324 D87 -1.94672 -0.00746 -0.01446 0.00000 -0.01426 -1.96098 D88 -0.00276 -0.00897 -0.02129 0.00000 -0.02097 -0.02373 D89 0.25954 -0.01272 -0.02769 0.00000 -0.02754 0.23200 D90 2.23641 -0.00750 -0.01910 0.00000 -0.01974 2.21667 D91 -1.93499 -0.00457 -0.01204 0.00000 -0.01168 -1.94667 D92 -1.88775 -0.00648 -0.01058 0.00000 -0.01013 -1.89788 D93 0.08912 -0.00126 -0.00198 0.00000 -0.00232 0.08680 D94 2.20090 0.00167 0.00507 0.00000 0.00574 2.20664 D95 2.34200 -0.00410 -0.00787 0.00000 -0.00759 2.33442 D96 -1.96431 0.00112 0.00072 0.00000 0.00022 -1.96409 D97 0.14747 0.00405 0.00778 0.00000 0.00828 0.15575 D98 -0.96716 0.00426 0.00656 0.00000 0.00541 -0.96175 D99 1.51864 -0.00959 -0.02234 0.00000 -0.02310 1.49555 D100 -2.71669 -0.00542 -0.01863 0.00000 -0.01989 -2.73657 D101 -2.90539 -0.00240 -0.01006 0.00000 -0.01031 -2.91571 D102 -0.41959 -0.01625 -0.03896 0.00000 -0.03882 -0.45841 D103 1.62826 -0.01207 -0.03525 0.00000 -0.03561 1.59265 D104 1.19277 0.00673 0.01602 0.00000 0.01604 1.20881 D105 -2.60461 -0.00712 -0.01288 0.00000 -0.01246 -2.61708 D106 -0.55676 -0.00294 -0.00918 0.00000 -0.00925 -0.56601 D107 -2.85666 -0.02674 -0.06183 0.00000 -0.06198 -2.91864 D108 1.74304 -0.01462 -0.04224 0.00000 -0.04111 1.70194 D109 -0.73501 -0.00666 -0.00570 0.00000 -0.00734 -0.74235 D110 1.09324 -0.01560 -0.03707 0.00000 -0.03753 1.05571 D111 -0.59024 -0.00349 -0.01747 0.00000 -0.01665 -0.60689 D112 -3.06829 0.00447 0.01906 0.00000 0.01712 -3.05118 D113 -0.97775 -0.01427 -0.04150 0.00000 -0.04117 -1.01892 D114 -2.66123 -0.00215 -0.02191 0.00000 -0.02030 -2.68153 D115 1.14391 0.00581 0.01463 0.00000 0.01347 1.15738 Item Value Threshold Converged? Maximum Force 0.171149 0.000450 NO RMS Force 0.025612 0.000300 NO Maximum Displacement 0.478283 0.001800 NO RMS Displacement 0.144840 0.001200 NO Predicted change in Energy=-1.404072D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187637 -0.471048 0.379054 2 6 0 -0.658297 -0.140101 0.221546 3 6 0 -0.748157 1.119446 -0.687918 4 6 0 -1.609334 2.396782 -0.398704 5 6 0 -2.995583 2.036507 0.048799 6 6 0 -3.272143 0.508126 -0.105595 7 1 0 -2.408005 -1.474934 0.014935 8 1 0 -1.168726 3.170019 0.051505 9 1 0 -3.130293 2.240564 1.121280 10 1 0 -3.600465 0.407504 -1.156484 11 6 0 0.680257 -0.078042 0.170521 12 6 0 2.483779 -0.308654 0.172277 13 6 0 3.468944 0.901934 0.064847 14 6 0 2.889372 2.307969 0.128507 15 6 0 1.418273 2.335115 0.619601 16 6 0 0.777403 1.317705 -0.453301 17 1 0 2.706236 -0.918675 1.014601 18 1 0 4.223873 0.730258 0.862509 19 1 0 3.478450 2.781009 0.921821 20 1 0 1.310509 2.353853 1.605729 21 1 0 -2.556441 -0.665925 1.533543 22 1 0 -4.170572 0.330111 0.637144 23 1 0 -3.858092 2.633933 -0.505179 24 1 0 -1.839905 2.794558 -1.524570 25 1 0 -0.929679 0.658859 -1.653091 26 1 0 1.113093 1.467242 -1.393110 27 1 0 0.934373 3.341890 0.214265 28 1 0 2.992519 2.823448 -0.887064 29 1 0 3.973684 0.750602 -0.839076 30 1 0 2.581391 -0.958044 -0.737006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572646 0.000000 3 C 2.395872 1.556168 0.000000 4 C 3.027176 2.779380 1.567437 0.000000 5 C 2.655123 3.198495 2.536667 1.500581 0.000000 6 C 1.539422 2.712823 2.661450 2.533352 1.560856 7 H 1.090382 2.210417 3.159099 3.974816 3.560424 8 H 3.795107 3.353557 2.220016 0.997356 2.149945 9 H 2.965188 3.547936 3.194476 2.155939 1.100001 10 H 2.264025 3.294721 2.976924 2.914800 2.114767 11 C 2.902198 1.340963 2.052136 3.419210 4.242397 12 C 4.678810 3.146980 3.636594 4.939532 5.961413 13 C 5.829297 4.259637 4.289278 5.313977 6.563354 14 C 5.793249 4.311341 3.912896 4.530364 5.891752 15 C 4.575478 3.255347 2.807290 3.194863 4.460618 16 C 3.561448 2.154495 1.556176 2.619905 3.873526 17 H 4.955228 3.543332 4.357217 5.622618 6.494353 18 H 6.540972 5.000394 5.222678 6.196310 7.381663 19 H 6.555533 5.112332 4.818325 5.270385 6.574918 20 H 4.660667 3.465828 3.320043 3.541903 4.589898 21 H 1.227534 2.366596 3.375253 3.743096 3.114555 22 H 2.154181 3.567898 3.753900 3.450225 2.153726 23 H 3.634996 4.296752 3.463923 2.263734 1.186478 24 H 3.795904 3.613495 2.167464 1.216126 2.094212 25 H 2.643627 2.055784 1.084735 2.248509 3.010366 26 H 4.218098 2.885912 2.020522 3.043763 4.391399 27 H 4.930781 3.828957 2.929863 2.781978 4.144389 28 H 6.268236 4.831159 4.115330 4.647321 6.111668 29 H 6.398292 4.834617 4.738636 5.837287 7.142307 30 H 4.922030 3.476124 3.924827 5.378799 6.378673 6 7 8 9 10 6 C 0.000000 7 H 2.166516 0.000000 8 H 3.396280 4.807571 0.000000 9 H 2.127602 3.943429 2.419928 0.000000 10 H 1.105570 2.517490 3.873510 2.961314 0.000000 11 C 4.005159 3.393063 3.739358 4.560720 4.507912 12 C 5.820222 5.031354 5.045448 6.238344 6.268693 13 C 6.754731 6.339599 5.162592 6.816003 7.191150 14 C 6.423279 6.510412 4.149364 6.101353 6.883382 15 C 5.085647 5.433461 2.777114 4.577125 5.661969 16 C 4.144290 4.262030 2.733736 4.312895 4.526439 17 H 6.247529 5.240632 5.714919 6.637563 6.800503 18 H 7.561536 7.040103 5.974134 7.512106 8.087073 19 H 7.196672 7.320235 4.743946 6.633803 7.750091 20 H 5.228388 5.569343 3.037819 4.468584 5.961187 21 H 2.139486 1.727049 4.340122 2.991145 3.078714 22 H 1.179205 2.598456 4.173623 2.228542 1.883644 23 H 2.240995 4.388173 2.798210 1.824774 2.334000 24 H 3.048372 4.573990 1.753700 2.995419 2.988827 25 H 2.811513 3.085585 3.044456 3.878354 2.728167 26 H 4.669892 4.799700 3.192657 4.992645 4.837009 27 H 5.082057 5.866261 2.116377 4.307796 5.572641 28 H 6.724389 6.960988 4.279834 6.470087 7.026864 29 H 7.286892 6.812363 5.752485 7.518608 7.588556 30 H 6.067306 5.072146 5.632586 6.804973 6.344763 11 12 13 14 15 11 C 0.000000 12 C 1.818208 0.000000 13 C 2.957752 1.564485 0.000000 14 C 3.251923 2.648233 1.522133 0.000000 15 C 2.563136 2.885293 2.562617 1.551142 0.000000 16 C 1.531894 2.438875 2.772316 2.404067 1.611508 17 H 2.350261 1.063542 2.190519 3.351109 3.521650 18 H 3.699920 2.140953 1.111600 2.192902 3.241289 19 H 4.070443 3.331246 2.065288 1.095503 2.129433 20 H 2.893295 3.243500 3.023446 2.162660 0.992176 21 H 3.560850 5.233021 6.396914 6.362001 5.063584 22 H 4.890283 6.701083 7.682233 7.349384 5.937637 23 H 5.329915 7.024038 7.550510 6.784990 5.403189 24 H 4.180476 5.586006 5.855950 5.033438 3.927376 25 H 2.541747 3.989956 4.728454 4.525352 3.672579 26 H 2.240578 2.735512 2.827587 2.485420 2.212994 27 H 3.429639 3.965967 3.521329 2.213227 1.188299 28 H 3.857938 3.345307 2.196663 1.143566 2.233105 29 H 3.542965 2.089180 1.046299 2.130103 3.341936 30 H 2.283051 1.121620 2.211388 3.392757 3.746747 16 17 18 19 20 16 C 0.000000 17 H 3.297958 0.000000 18 H 3.735586 2.246181 0.000000 19 H 3.365691 3.780553 2.182831 0.000000 20 H 2.365885 3.606512 3.417035 2.313041 0.000000 21 H 4.358538 5.294238 6.955018 6.976781 4.906891 22 H 5.162060 6.999459 8.406997 8.037131 5.922494 23 H 4.819021 7.617163 8.415028 7.475481 5.590064 24 H 3.190457 6.395537 6.835853 5.854051 4.462970 25 H 2.188082 4.777559 5.735192 5.528588 4.302482 26 H 1.009104 3.745367 3.912533 3.560871 3.133383 27 H 2.137197 4.683210 4.249900 2.699547 1.747532 28 H 2.713329 4.207347 2.993105 1.873498 3.043632 29 H 3.269043 2.798039 1.719999 2.732868 3.954742 30 H 2.917858 1.756492 2.847201 4.187712 4.251142 21 22 23 24 25 21 H 0.000000 22 H 2.097865 0.000000 23 H 4.091424 2.590394 0.000000 24 H 4.673374 4.022253 2.266724 0.000000 25 H 3.815239 3.982040 3.714058 2.325133 0.000000 26 H 5.155694 5.773397 5.182882 3.240254 2.212236 27 H 5.476209 5.942230 4.897604 3.319599 3.763026 28 H 6.987562 7.736266 6.863864 4.874379 4.544874 29 H 7.090727 8.287638 8.061956 6.200441 4.971318 30 H 5.624771 7.009753 7.377194 5.852362 3.972556 26 27 28 29 30 26 H 0.000000 27 H 2.475864 0.000000 28 H 2.372261 2.391166 0.000000 29 H 3.000585 4.130583 2.293834 0.000000 30 H 2.910048 4.701810 3.806734 2.206438 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -2.240167 1.469437 -0.320146 2 6 0 -0.705703 1.176610 -0.138806 3 6 0 -0.779106 -0.160045 0.654682 4 6 0 -1.584262 -1.434852 0.226372 5 6 0 -2.967650 -1.082699 -0.236195 6 6 0 -3.303658 0.416319 0.040060 7 1 0 -2.507875 2.429745 0.121526 8 1 0 -1.102115 -2.150713 -0.273424 9 1 0 -3.060845 -1.196349 -1.326333 10 1 0 -3.668565 0.413601 1.083670 11 6 0 0.631923 1.154523 -0.046866 12 6 0 2.425151 1.443789 0.033980 13 6 0 3.449232 0.261614 0.070503 14 6 0 2.922820 -1.151794 -0.134578 15 6 0 1.469970 -1.184341 -0.676989 16 6 0 0.759264 -0.286539 0.456944 17 1 0 2.652186 2.132264 -0.744210 18 1 0 4.222445 0.527327 -0.682619 19 1 0 3.553379 -1.533819 -0.944874 20 1 0 1.394298 -1.120162 -1.664192 21 1 0 -2.578906 1.752429 -1.465577 22 1 0 -4.183874 0.628974 -0.715270 23 1 0 -3.825303 -1.754494 0.233756 24 1 0 -1.836019 -1.937122 1.304939 25 1 0 -1.007584 0.207975 1.649171 26 1 0 1.070111 -0.506675 1.391398 27 1 0 1.009903 -2.238173 -0.377272 28 1 0 3.012124 -1.750576 0.835591 29 1 0 3.919274 0.349748 1.001112 30 1 0 2.470483 2.013889 0.998844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152845 0.5765677 0.4843343 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.5085362019 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012794 0.002794 0.003426 Ang= -1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.227097795352 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021330316 -0.025462177 0.059635206 2 6 -0.058868372 0.017958244 -0.005635637 3 6 -0.005617302 0.045628138 0.027889143 4 6 -0.025336668 -0.046854470 -0.095789237 5 6 -0.030325115 -0.010422747 0.009743090 6 6 -0.015673840 0.017258337 0.017181961 7 1 0.004220157 -0.004347626 -0.010290734 8 1 0.025326208 0.031129677 0.029770670 9 1 0.000040712 0.007261363 0.003469014 10 1 0.003033135 -0.012537416 0.004365158 11 6 0.098361714 0.011163873 0.001777042 12 6 -0.073420749 -0.019587140 -0.008083178 13 6 -0.033687696 -0.027227536 0.019330065 14 6 -0.003358573 0.004297735 0.009547081 15 6 -0.013091514 0.023795095 -0.125676215 16 6 -0.030863908 0.004962049 0.061823571 17 1 -0.001916129 -0.004129579 0.013542319 18 1 -0.001528085 0.004421696 0.001155609 19 1 0.005961937 0.016364598 -0.002379434 20 1 -0.013373471 -0.017556581 0.044847069 21 1 0.029853475 0.010953046 -0.037712129 22 1 0.017407942 -0.000560037 -0.026180574 23 1 0.029950348 -0.017510240 0.015798630 24 1 0.014967485 -0.006365062 0.032304416 25 1 -0.008290698 0.009717756 -0.018725408 26 1 0.037498383 0.006183355 -0.039754740 27 1 0.014105287 -0.020402938 0.017652454 28 1 -0.000794853 -0.006259417 0.020682324 29 1 0.017899441 -0.000460833 -0.028297991 30 1 -0.003809565 0.008588838 0.008010454 ------------------------------------------------------------------- Cartesian Forces: Max 0.125676215 RMS 0.030368981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090201134 RMS 0.014649430 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.940 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.56718. Iteration 1 RMS(Cart)= 0.18449709 RMS(Int)= 0.01956843 Iteration 2 RMS(Cart)= 0.03488024 RMS(Int)= 0.00406860 Iteration 3 RMS(Cart)= 0.00218966 RMS(Int)= 0.00393948 Iteration 4 RMS(Cart)= 0.00000524 RMS(Int)= 0.00393948 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00393948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97187 -0.05909 -0.16388 0.00000 -0.16504 2.80683 R2 2.90909 -0.00154 -0.01832 0.00000 -0.02093 2.88816 R3 2.06052 0.00659 0.00755 0.00000 0.00755 2.06808 R4 2.31970 -0.04618 -0.19172 0.00000 -0.19172 2.12798 R5 2.94073 0.00275 0.18441 0.00000 0.18720 3.12793 R6 2.53405 -0.01712 0.09743 0.00000 0.09490 2.62896 R7 2.96203 -0.03969 0.00845 0.00000 0.01179 2.97382 R8 2.94075 0.01302 0.46519 0.00000 0.46861 3.40935 R9 2.04985 0.01392 0.12223 0.00000 0.12223 2.17208 R10 2.83569 0.01904 0.19623 0.00000 0.19711 3.03280 R11 1.88473 0.04876 0.13483 0.00000 0.13483 2.01956 R12 2.29815 -0.03483 -0.10533 0.00000 -0.10533 2.19281 R13 2.94959 -0.00068 0.01652 0.00000 0.01391 2.96350 R14 2.07870 0.00472 0.03218 0.00000 0.03218 2.11088 R15 2.24212 -0.03797 -0.14207 0.00000 -0.14207 2.10005 R16 2.08923 -0.00391 -0.01861 0.00000 -0.01861 2.07061 R17 2.22838 -0.02967 -0.12448 0.00000 -0.12448 2.10389 R18 3.43591 -0.09020 -0.23620 0.00000 -0.23745 3.19846 R19 2.89486 -0.00602 0.13321 0.00000 0.13180 3.02666 R20 2.95645 -0.00539 0.00358 0.00000 0.00137 2.95782 R21 2.00980 0.01269 0.03809 0.00000 0.03809 2.04789 R22 2.11955 -0.01180 -0.05132 0.00000 -0.05132 2.06823 R23 2.87641 0.02279 0.24455 0.00000 0.24373 3.12015 R24 2.10062 -0.00089 0.02241 0.00000 0.02241 2.12303 R25 1.97722 0.03315 0.12367 0.00000 0.12367 2.10089 R26 2.93123 -0.01084 -0.05157 0.00000 -0.04995 2.88128 R27 2.07020 0.00855 0.05858 0.00000 0.05858 2.12878 R28 2.16103 -0.02126 -0.06126 0.00000 -0.06126 2.09977 R29 3.04531 -0.04566 -0.07544 0.00000 -0.07380 2.97151 R30 1.87494 0.04569 0.10389 0.00000 0.10389 1.97883 R31 2.24556 -0.02905 -0.11187 0.00000 -0.11187 2.13369 R32 1.90693 0.05042 0.18532 0.00000 0.18532 2.09225 A1 2.11730 -0.01274 -0.00625 0.00000 -0.01353 2.10377 A2 1.93568 0.00414 0.00148 0.00000 0.00300 1.93868 A3 2.00399 -0.01004 -0.03619 0.00000 -0.03556 1.96843 A4 1.91569 0.00094 -0.01087 0.00000 -0.00086 1.91484 A5 1.75729 0.01366 0.01531 0.00000 0.02093 1.77822 A6 1.67819 0.00919 0.04880 0.00000 0.03688 1.71506 A7 1.74437 0.03173 0.10204 0.00000 0.10289 1.84726 A8 1.56874 0.00995 0.08796 0.00000 0.08579 1.65453 A9 2.19380 -0.00710 -0.04792 0.00000 -0.04189 2.15191 A10 1.52918 -0.01189 -0.10448 0.00000 -0.09412 1.43506 A11 1.75788 0.00783 0.05785 0.00000 0.05106 1.80895 A12 1.98993 0.01862 0.17788 0.00000 0.16855 2.15848 A13 2.00232 -0.00751 -0.07960 0.00000 -0.08222 1.92010 A14 1.93082 -0.00107 -0.01189 0.00000 -0.00635 1.92446 A15 1.94650 -0.01122 -0.06514 0.00000 -0.06062 1.88588 A16 2.06277 0.00533 0.05245 0.00000 0.04656 2.10933 A17 1.77205 -0.00242 -0.03043 0.00000 -0.02462 1.74743 A18 2.04838 -0.00254 -0.01959 0.00000 -0.02120 2.02718 A19 1.75124 0.01746 0.09693 0.00000 0.09692 1.84816 A20 1.82149 -0.00264 -0.02030 0.00000 -0.01961 1.80188 A21 1.94903 0.00904 0.04167 0.00000 0.04010 1.98914 A22 1.93837 -0.00121 0.00514 0.00000 0.00369 1.94207 A23 1.99482 -0.00827 -0.02365 0.00000 -0.02146 1.97335 A24 1.83008 -0.00348 -0.02747 0.00000 -0.02466 1.80543 A25 1.89448 0.00268 0.00427 0.00000 0.00251 1.89699 A26 1.84709 0.00124 -0.00258 0.00000 -0.00300 1.84409 A27 2.05654 -0.00516 0.01621 0.00000 0.01847 2.07501 A28 2.03821 -0.00738 -0.03974 0.00000 -0.04290 1.99530 A29 1.81566 0.00138 -0.00488 0.00000 -0.00383 1.81184 A30 1.80880 0.01097 0.03272 0.00000 0.03187 1.84067 A31 1.79314 0.00428 0.00718 0.00000 0.00755 1.80068 A32 1.93768 -0.00328 -0.00757 0.00000 -0.00857 1.92911 A33 1.69206 0.00142 0.03994 0.00000 0.03327 1.72532 A34 1.62387 0.03128 0.10854 0.00000 0.11175 1.73563 A35 2.12517 -0.01393 -0.03003 0.00000 -0.03540 2.08977 A36 1.85562 0.00167 -0.00864 0.00000 -0.00628 1.84935 A37 1.73045 0.00401 -0.00191 0.00000 -0.00146 1.72899 A38 1.94604 0.00844 0.02609 0.00000 0.03040 1.97644 A39 1.91510 -0.00154 0.00015 0.00000 0.00249 1.91758 A40 1.86688 0.00232 0.01723 0.00000 0.01072 1.87760 A41 2.06251 0.00964 0.02986 0.00000 0.02650 2.08901 A42 1.83265 -0.00451 -0.03220 0.00000 -0.03039 1.80226 A43 1.82469 0.00350 0.00564 0.00000 0.00561 1.83030 A44 1.95114 -0.00518 -0.00771 0.00000 -0.00749 1.94365 A45 1.93202 -0.00557 0.00208 0.00000 0.00333 1.93535 A46 1.84417 0.00210 -0.00035 0.00000 -0.00076 1.84341 A47 1.97199 -0.01577 -0.06450 0.00000 -0.06304 1.90895 A48 1.79713 0.00529 0.03906 0.00000 0.03755 1.83468 A49 1.92293 0.00969 0.06139 0.00000 0.06026 1.98319 A50 1.84746 0.00814 0.01467 0.00000 0.01578 1.86324 A51 1.93780 -0.00040 -0.01953 0.00000 -0.01746 1.92034 A52 1.98227 -0.00738 -0.03180 0.00000 -0.03422 1.94805 A53 1.72676 0.00619 0.04080 0.00000 0.04578 1.77254 A54 2.00205 -0.00468 -0.03040 0.00000 -0.03352 1.96853 A55 1.86820 0.01001 0.01996 0.00000 0.01798 1.88618 A56 2.25292 -0.01180 -0.04194 0.00000 -0.04288 2.21004 A57 1.71717 0.00477 0.02065 0.00000 0.01738 1.73455 A58 1.85334 0.00057 0.00722 0.00000 0.00924 1.86258 A59 1.45368 0.00242 -0.01262 0.00000 -0.01475 1.43893 A60 2.17812 -0.00722 0.02186 0.00000 0.01987 2.19799 A61 1.77684 0.01399 0.08853 0.00000 0.08983 1.86667 A62 1.90639 -0.00567 -0.03577 0.00000 -0.03364 1.87275 A63 2.13575 0.00331 0.04105 0.00000 0.03678 2.17252 A64 1.97600 -0.00440 -0.06690 0.00000 -0.06954 1.90646 A65 3.31311 0.04168 0.19000 0.00000 0.18867 3.50179 A66 3.31593 0.03270 0.14848 0.00000 0.14502 3.46095 A67 3.18800 0.00549 0.05042 0.00000 0.05330 3.24130 A68 3.17659 -0.00202 0.02246 0.00000 0.02186 3.19844 D1 -0.17086 0.00384 0.01011 0.00000 0.01024 -0.16062 D2 2.11543 -0.00316 -0.01182 0.00000 -0.00153 2.11390 D3 -2.28903 0.00516 0.02964 0.00000 0.02579 -2.26324 D4 -0.62863 0.00124 0.00070 0.00000 0.00510 -0.62352 D5 1.54271 0.00531 0.02652 0.00000 0.02768 1.57039 D6 -2.59891 -0.00242 -0.01280 0.00000 -0.01090 -2.60981 D7 -2.92337 0.00672 0.01729 0.00000 0.01499 -2.90839 D8 -0.75204 0.01079 0.04310 0.00000 0.03756 -0.71447 D9 1.38953 0.00305 0.00378 0.00000 -0.00102 1.38851 D10 1.60428 -0.00905 -0.03945 0.00000 -0.03386 1.57042 D11 -2.50757 -0.00498 -0.01363 0.00000 -0.01128 -2.51885 D12 -0.36600 -0.01272 -0.05295 0.00000 -0.04987 -0.41587 D13 0.04425 0.00092 0.01170 0.00000 0.00898 0.05324 D14 2.34468 -0.00064 0.00505 0.00000 0.00478 2.34945 D15 -2.11133 -0.00348 -0.00936 0.00000 -0.01510 -2.12644 D16 0.42851 0.00827 0.04320 0.00000 0.05189 0.48040 D17 2.67992 0.00164 0.03514 0.00000 0.03678 2.71670 D18 -1.71419 -0.00076 0.01431 0.00000 0.02710 -1.68709 D19 2.72870 0.00940 0.03442 0.00000 0.02244 2.75114 D20 -1.30308 0.00277 0.02635 0.00000 0.00733 -1.29575 D21 0.58599 0.00038 0.00552 0.00000 -0.00235 0.58364 D22 -1.78215 0.00008 -0.02282 0.00000 -0.01066 -1.79282 D23 0.46925 -0.00655 -0.03089 0.00000 -0.02577 0.44348 D24 2.35833 -0.00895 -0.05172 0.00000 -0.03545 2.32288 D25 0.92402 -0.00141 -0.04251 0.00000 -0.04167 0.88235 D26 2.98596 0.01054 0.08516 0.00000 0.08564 3.07160 D27 -1.36782 0.00744 0.05761 0.00000 0.05968 -1.30813 D28 -2.26397 -0.00691 -0.09293 0.00000 -0.09497 -2.35895 D29 -0.20204 0.00505 0.03473 0.00000 0.03234 -0.16970 D30 1.72737 0.00195 0.00719 0.00000 0.00638 1.73375 D31 0.20664 -0.00387 -0.00788 0.00000 -0.01471 0.19194 D32 0.55550 -0.00325 -0.01127 0.00000 -0.01666 0.53884 D33 2.81449 -0.00333 -0.00629 0.00000 -0.00824 2.80626 D34 -1.55850 -0.00280 -0.00979 0.00000 -0.01554 -1.57404 D35 -0.79442 0.01409 0.08669 0.00000 0.08568 -0.70874 D36 1.65832 0.00170 0.03379 0.00000 0.02893 1.68725 D37 -2.64627 -0.00073 0.01328 0.00000 0.00838 -2.63789 D38 -2.63240 0.01922 0.10414 0.00000 0.10740 -2.52500 D39 -0.17966 0.00683 0.05123 0.00000 0.05065 -0.12901 D40 1.79893 0.00440 0.03073 0.00000 0.03010 1.82904 D41 1.39875 0.01012 0.02659 0.00000 0.03325 1.43200 D42 -2.43169 -0.00227 -0.02632 0.00000 -0.02350 -2.45519 D43 -0.45310 -0.00470 -0.04682 0.00000 -0.04404 -0.49714 D44 0.17780 -0.00532 -0.03119 0.00000 -0.02980 0.14800 D45 -1.72089 0.00074 0.01833 0.00000 0.02015 -1.70073 D46 2.30263 -0.00164 0.00661 0.00000 0.00637 2.30900 D47 2.41833 -0.01416 -0.08165 0.00000 -0.08723 2.33110 D48 0.51964 -0.00810 -0.03213 0.00000 -0.03727 0.48237 D49 -1.74003 -0.01049 -0.04385 0.00000 -0.05105 -1.79108 D50 -1.57727 -0.00920 -0.05224 0.00000 -0.05033 -1.62761 D51 2.80722 -0.00314 -0.00271 0.00000 -0.00038 2.80685 D52 0.54756 -0.00552 -0.01443 0.00000 -0.01416 0.53340 D53 -0.15324 0.00189 0.02148 0.00000 0.01798 -0.13525 D54 1.88282 0.00249 0.01656 0.00000 0.01514 1.89796 D55 -2.31225 -0.00258 0.00032 0.00000 -0.00085 -2.31311 D56 -2.61218 0.01073 0.04489 0.00000 0.04134 -2.57084 D57 -0.57612 0.01132 0.03997 0.00000 0.03849 -0.53763 D58 1.51199 0.00626 0.02373 0.00000 0.02250 1.53449 D59 1.71219 0.00386 0.01565 0.00000 0.01231 1.72450 D60 -2.53494 0.00446 0.01074 0.00000 0.00947 -2.52547 D61 -0.44682 -0.00061 -0.00551 0.00000 -0.00653 -0.45335 D62 0.79311 0.00119 0.00317 0.00000 -0.00144 0.79167 D63 -1.48839 0.00536 0.01573 0.00000 0.01383 -1.47456 D64 2.77587 0.00330 0.00962 0.00000 0.00810 2.78397 D65 -1.30760 -0.00011 -0.00895 0.00000 -0.01194 -1.31954 D66 2.69408 0.00407 0.00361 0.00000 0.00333 2.69741 D67 0.67516 0.00201 -0.00250 0.00000 -0.00239 0.67276 D68 3.00776 -0.00102 0.00529 0.00000 0.00196 3.00972 D69 0.72626 0.00316 0.01785 0.00000 0.01724 0.74349 D70 -1.29267 0.00110 0.01174 0.00000 0.01151 -1.28116 D71 0.33853 -0.00320 -0.01562 0.00000 -0.01717 0.32136 D72 2.59144 -0.00133 -0.01287 0.00000 -0.00994 2.58149 D73 -1.75795 0.00315 0.00257 0.00000 -0.00070 -1.75864 D74 -0.20809 0.00469 0.03001 0.00000 0.03124 -0.17685 D75 1.96619 -0.00271 0.04493 0.00000 0.04495 2.01114 D76 -1.94902 -0.01334 -0.06520 0.00000 -0.06758 -2.01659 D77 2.89851 0.00671 0.00755 0.00000 0.00938 2.90789 D78 -1.21039 -0.00070 0.02246 0.00000 0.02309 -1.18730 D79 1.15758 -0.01132 -0.08766 0.00000 -0.08943 1.06815 D80 0.12829 0.00239 0.01707 0.00000 0.01960 0.14789 D81 2.31725 -0.00152 0.00104 0.00000 0.00212 2.31937 D82 -2.02868 0.00043 -0.00948 0.00000 -0.00807 -2.03675 D83 -2.08487 0.00415 0.03079 0.00000 0.03098 -2.05389 D84 0.10409 0.00024 0.01475 0.00000 0.01350 0.11759 D85 2.04135 0.00219 0.00424 0.00000 0.00331 2.04466 D86 2.13324 -0.00297 -0.00631 0.00000 -0.00377 2.12948 D87 -1.96098 -0.00688 -0.02235 0.00000 -0.02125 -1.98223 D88 -0.02373 -0.00493 -0.03286 0.00000 -0.03144 -0.05517 D89 0.23200 -0.00958 -0.04316 0.00000 -0.04253 0.18947 D90 2.21667 -0.00397 -0.03093 0.00000 -0.03223 2.18444 D91 -1.94667 -0.00482 -0.01830 0.00000 -0.01713 -1.96381 D92 -1.89788 -0.00651 -0.01587 0.00000 -0.01467 -1.91255 D93 0.08680 -0.00090 -0.00364 0.00000 -0.00438 0.08242 D94 2.20664 -0.00175 0.00899 0.00000 0.01072 2.21736 D95 2.33442 -0.00225 -0.01189 0.00000 -0.01113 2.32329 D96 -1.96409 0.00336 0.00035 0.00000 -0.00083 -1.96492 D97 0.15575 0.00251 0.01297 0.00000 0.01427 0.17002 D98 -0.96175 0.00472 0.00848 0.00000 0.00600 -0.95575 D99 1.49555 -0.00953 -0.03620 0.00000 -0.03784 1.45771 D100 -2.73657 -0.00477 -0.03116 0.00000 -0.03416 -2.77073 D101 -2.91571 0.00131 -0.01616 0.00000 -0.01651 -2.93221 D102 -0.45841 -0.01294 -0.06084 0.00000 -0.06034 -0.51875 D103 1.59265 -0.00818 -0.05581 0.00000 -0.05666 1.53599 D104 1.20881 0.00531 0.02514 0.00000 0.02544 1.23425 D105 -2.61708 -0.00894 -0.01953 0.00000 -0.01839 -2.63547 D106 -0.56601 -0.00418 -0.01450 0.00000 -0.01471 -0.58073 D107 -2.91864 -0.01993 -0.09714 0.00000 -0.09721 -3.01585 D108 1.70194 -0.01591 -0.06442 0.00000 -0.06111 1.64083 D109 -0.74235 -0.01014 -0.01150 0.00000 -0.01565 -0.75800 D110 1.05571 -0.00890 -0.05881 0.00000 -0.05974 0.99597 D111 -0.60689 -0.00488 -0.02610 0.00000 -0.02364 -0.63054 D112 -3.05118 0.00089 0.02683 0.00000 0.02181 -3.02936 D113 -1.01892 -0.00725 -0.06453 0.00000 -0.06356 -1.08247 D114 -2.68153 -0.00323 -0.03181 0.00000 -0.02746 -2.70898 D115 1.15738 0.00254 0.02111 0.00000 0.01800 1.17538 Item Value Threshold Converged? Maximum Force 0.090201 0.000450 NO RMS Force 0.014649 0.000300 NO Maximum Displacement 0.741901 0.001800 NO RMS Displacement 0.212640 0.001200 NO Predicted change in Energy=-5.676089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046176 -0.450524 0.397376 2 6 0 -0.678179 0.081967 0.171119 3 6 0 -0.865330 1.411962 -0.796285 4 6 0 -1.881886 2.571739 -0.483248 5 6 0 -3.239639 1.910060 0.059301 6 6 0 -3.272741 0.345786 -0.046781 7 1 0 -2.129566 -1.483531 0.045797 8 1 0 -1.561323 3.462678 0.012332 9 1 0 -3.374194 2.099154 1.151954 10 1 0 -3.605914 0.129215 -1.067906 11 6 0 0.712348 0.108365 0.137474 12 6 0 2.329151 -0.382186 0.237678 13 6 0 3.471437 0.682804 0.133462 14 6 0 3.093901 2.290165 0.138010 15 6 0 1.628126 2.464392 0.519956 16 6 0 0.915322 1.545958 -0.538818 17 1 0 2.398983 -0.998637 1.126222 18 1 0 4.148645 0.419059 0.990193 19 1 0 3.702726 2.732620 0.976208 20 1 0 1.475436 2.458245 1.555898 21 1 0 -2.269063 -0.631605 1.486223 22 1 0 -4.057111 0.058149 0.689110 23 1 0 -4.149414 2.319511 -0.430234 24 1 0 -2.114058 2.935628 -1.560365 25 1 0 -1.085261 0.965010 -1.832152 26 1 0 1.373661 1.711835 -1.532919 27 1 0 1.286734 3.474076 0.147321 28 1 0 3.298226 2.798362 -0.828758 29 1 0 4.032666 0.410067 -0.786652 30 1 0 2.361321 -1.048311 -0.630130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485313 0.000000 3 C 2.507603 1.655228 0.000000 4 C 3.152232 2.841843 1.573678 0.000000 5 C 2.666647 3.148889 2.572444 1.604889 0.000000 6 C 1.528348 2.617028 2.737538 2.660799 1.568216 7 H 1.094378 2.138461 3.269750 4.097127 3.570561 8 H 3.961880 3.497765 2.311645 1.068706 2.286826 9 H 2.972184 3.507075 3.249964 2.263671 1.117029 10 H 2.217191 3.179473 3.038094 3.046313 2.139197 11 C 2.826545 1.391184 2.249520 3.630918 4.344009 12 C 4.378774 3.043667 3.806936 5.194059 6.024752 13 C 5.638984 4.193059 4.494848 5.710209 6.822771 14 C 5.830870 4.371021 4.161690 5.022321 6.345424 15 C 4.691722 3.334168 3.009555 3.652140 4.920835 16 C 3.692272 2.277395 1.804152 2.979880 4.213551 17 H 4.537739 3.398360 4.490296 5.802053 6.433731 18 H 6.283582 4.907417 5.414545 6.570568 7.594496 19 H 6.596767 5.183287 5.074742 5.774409 7.050798 20 H 4.712203 3.493188 3.479462 3.929709 4.977171 21 H 1.126081 2.183941 3.369937 3.780230 3.072163 22 H 2.094688 3.418488 3.771826 3.524793 2.120022 23 H 3.575143 4.173452 3.426784 2.282129 1.111299 24 H 3.911954 3.633616 2.112983 1.160387 2.223069 25 H 2.810318 2.226786 1.149416 2.244044 3.018618 26 H 4.482981 3.125742 2.376055 3.527015 4.884362 27 H 5.154930 3.920185 3.126354 3.354398 4.789775 28 H 6.373484 4.918369 4.388435 5.196566 6.657432 29 H 6.252588 4.818406 4.999425 6.304507 7.473422 30 H 4.564992 3.340373 4.061013 5.579530 6.371658 6 7 8 9 10 6 C 0.000000 7 H 2.159125 0.000000 8 H 3.556327 4.978855 0.000000 9 H 2.126395 3.950735 2.538590 0.000000 10 H 1.095721 2.453750 4.056999 2.976933 0.000000 11 C 3.996405 3.258682 4.054214 4.657492 4.483388 12 C 5.656153 4.596732 5.474445 6.286581 6.098449 13 C 6.754999 6.005991 5.750743 7.064421 7.199906 14 C 6.659497 6.444680 4.802259 6.549872 7.142231 15 C 5.369188 5.470939 3.380361 5.055297 5.947229 16 C 4.384334 4.334850 3.179834 4.643779 4.767459 17 H 5.945743 4.680833 6.068616 6.551835 6.491921 18 H 7.493841 6.627795 6.543971 7.709863 8.028260 19 H 7.443160 7.256530 5.401134 7.107388 8.023238 20 H 5.438405 5.551039 3.551532 4.879654 6.174856 21 H 2.076720 1.679305 4.408673 2.964809 2.981543 22 H 1.113331 2.550698 4.275254 2.201431 1.815416 23 H 2.193440 4.332380 2.863724 1.775625 2.345083 24 H 3.215706 4.702016 1.748335 3.105529 3.216224 25 H 2.890684 3.257701 3.141194 3.928153 2.763388 26 H 5.065941 4.997530 3.750651 5.468152 5.245674 27 H 5.532873 6.021568 2.851277 4.962253 6.050031 28 H 7.057211 6.968528 4.976340 6.995234 7.405990 29 H 7.343059 6.500138 6.422579 7.840458 7.648914 30 H 5.833221 4.562276 6.012397 6.780744 6.098042 11 12 13 14 15 11 C 0.000000 12 C 1.692553 0.000000 13 C 2.818257 1.565210 0.000000 14 C 3.229869 2.781410 1.651111 0.000000 15 C 2.556522 2.945187 2.592534 1.524708 0.000000 16 C 1.601639 2.513882 2.780418 2.399615 1.572455 17 H 2.246733 1.083696 2.227774 3.503669 3.599215 18 H 3.554124 2.125753 1.123458 2.310788 3.279867 19 H 4.066024 3.483411 2.228332 1.126503 2.141046 20 H 2.848889 3.245702 3.026473 2.158260 1.047153 21 H 3.354920 4.771232 6.042432 6.254263 5.070203 22 H 4.801517 6.417323 7.574825 7.511497 6.175802 23 H 5.371051 7.051035 7.814982 7.265630 5.856947 24 H 4.343345 5.829491 6.256359 5.515790 4.307405 25 H 2.800834 4.213947 4.970592 4.806556 3.891405 26 H 2.408042 2.903946 2.869912 2.466920 2.201224 27 H 3.414385 3.995692 3.544619 2.160459 1.129100 28 H 3.854408 3.491745 2.330549 1.111150 2.172510 29 H 3.459703 2.139832 1.111743 2.295877 3.421884 30 H 2.155511 1.094462 2.193670 3.503161 3.768203 16 17 18 19 20 16 C 0.000000 17 H 3.383575 0.000000 18 H 3.749954 2.256033 0.000000 19 H 3.387196 3.955317 2.356184 0.000000 20 H 2.352410 3.603831 3.409450 2.317789 0.000000 21 H 4.356935 4.696271 6.522033 6.873165 4.855234 22 H 5.333523 6.556600 8.219205 8.212813 6.092688 23 H 5.124620 7.504276 8.630592 7.987794 5.966817 24 H 3.485955 6.562296 7.215256 6.349047 4.777390 25 H 2.452049 4.974720 5.971387 5.825475 4.501756 26 H 1.107170 3.933062 3.967102 3.572431 3.179352 27 H 2.079993 4.711741 4.270140 2.659667 1.746886 28 H 2.707548 4.364377 3.113339 1.850904 3.020733 29 H 3.327087 2.883133 1.780648 2.934414 4.027654 30 H 2.971445 1.757457 2.823675 4.321473 4.226044 21 22 23 24 25 21 H 0.000000 22 H 2.075636 0.000000 23 H 3.989688 2.524917 0.000000 24 H 4.693706 4.137085 2.408209 0.000000 25 H 3.868098 4.001381 3.631677 2.239559 0.000000 26 H 5.279808 6.096341 5.664764 3.696297 2.587197 27 H 5.594012 6.365435 5.587334 3.843372 3.979961 28 H 6.936752 7.994603 7.473652 5.463233 4.856227 29 H 6.779589 8.230809 8.409486 6.690240 5.253019 30 H 5.108136 6.645369 7.332930 6.063508 4.168603 26 27 28 29 30 26 H 0.000000 27 H 2.436443 0.000000 28 H 2.319555 2.335684 0.000000 29 H 3.053166 4.219075 2.499025 0.000000 30 H 3.067394 4.712871 3.964106 2.223681 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -2.078764 1.526634 -0.282898 2 6 0 -0.706286 0.998909 -0.073218 3 6 0 -0.893743 -0.454394 0.696555 4 6 0 -1.864715 -1.583046 0.186829 5 6 0 -3.218284 -0.884023 -0.318038 6 6 0 -3.299001 0.650053 -0.002764 7 1 0 -2.204451 2.499946 0.201386 8 1 0 -1.500492 -2.390730 -0.410766 9 1 0 -3.305028 -0.925342 -1.430927 10 1 0 -3.677441 0.717906 1.023289 11 6 0 0.682084 0.999188 0.015226 12 6 0 2.287278 1.534753 0.050676 13 6 0 3.453858 0.491239 0.057966 14 6 0 3.121665 -1.108511 -0.179969 15 6 0 1.677230 -1.261684 -0.643521 16 6 0 0.898597 -0.512296 0.498740 17 1 0 2.374348 2.267986 -0.742536 18 1 0 4.156193 0.884356 -0.725834 19 1 0 3.774632 -1.418874 -1.043866 20 1 0 1.564737 -1.117770 -1.674619 21 1 0 -2.264190 1.849451 -1.345661 22 1 0 -4.061929 1.017764 -0.725422 23 1 0 -4.134620 -1.376575 0.072738 24 1 0 -2.128287 -2.095467 1.194029 25 1 0 -1.166054 -0.157852 1.773154 26 1 0 1.322459 -0.801887 1.479711 27 1 0 1.349870 -2.320102 -0.425683 28 1 0 3.302390 -1.739079 0.716901 29 1 0 3.971155 0.648437 1.029390 30 1 0 2.267201 2.076899 1.001213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0080388 0.5460770 0.4582796 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.4757555729 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.023192 0.003728 0.003537 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.171159096941 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017544237 -0.016844351 0.029044498 2 6 0.041442020 0.057223937 -0.045752353 3 6 0.055975338 -0.006877728 0.038718895 4 6 -0.018613917 -0.056400219 -0.041850536 5 6 0.032721270 -0.001463411 0.007476096 6 6 -0.003785651 0.027800348 -0.002676549 7 1 0.001712751 -0.007171320 -0.010722973 8 1 0.006124339 -0.003338829 0.013461531 9 1 0.006085531 0.007904764 -0.006646113 10 1 0.002288253 -0.007751270 -0.002066882 11 6 0.022029806 0.041956920 -0.025964721 12 6 -0.079758067 0.013173044 -0.001745429 13 6 -0.020179208 0.017499029 0.003215107 14 6 0.019167693 -0.049266853 0.023798726 15 6 -0.017929534 0.013219455 -0.074836813 16 6 -0.080616619 -0.029562051 0.026774770 17 1 0.002458665 0.001291856 0.006364292 18 1 -0.004697421 0.012901886 -0.007186078 19 1 -0.000018743 -0.002245009 -0.014119802 20 1 -0.013088482 -0.014628978 0.017755582 21 1 0.012787560 0.003294815 0.002312863 22 1 -0.006290794 -0.004079041 -0.007293295 23 1 0.010567022 0.000371835 -0.000695838 24 1 0.000678416 -0.001157593 0.021106869 25 1 0.010519654 0.016334442 0.022178808 26 1 -0.005994724 -0.011628384 0.010003524 27 1 0.002920347 0.001503920 0.011343064 28 1 0.004901792 -0.009904689 0.007579641 29 1 -0.002192617 0.010294805 0.003592246 30 1 0.003241084 -0.002451329 -0.003169127 ------------------------------------------------------------------- Cartesian Forces: Max 0.080616619 RMS 0.024128298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087714987 RMS 0.014808095 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00328 0.00710 0.00834 0.00871 Eigenvalues --- 0.01155 0.01416 0.02062 0.02251 0.02462 Eigenvalues --- 0.02620 0.03026 0.03369 0.03559 0.03670 Eigenvalues --- 0.03792 0.03877 0.03904 0.04332 0.04594 Eigenvalues --- 0.04818 0.05233 0.05398 0.05609 0.05834 Eigenvalues --- 0.06016 0.06108 0.06468 0.07063 0.07443 Eigenvalues --- 0.07808 0.08045 0.08504 0.08658 0.08963 Eigenvalues --- 0.09149 0.09326 0.09744 0.09813 0.10055 Eigenvalues --- 0.10238 0.10827 0.10934 0.11753 0.12057 Eigenvalues --- 0.12546 0.12938 0.13129 0.14636 0.17261 Eigenvalues --- 0.17858 0.18998 0.19365 0.19866 0.20148 Eigenvalues --- 0.20411 0.20969 0.21130 0.21704 0.22168 Eigenvalues --- 0.24303 0.25181 0.25656 0.26077 0.26556 Eigenvalues --- 0.26971 0.27449 0.28939 0.29469 0.32086 Eigenvalues --- 0.33664 0.35078 0.35366 0.35647 0.37876 Eigenvalues --- 0.40708 0.43853 0.44073 0.47394 0.51059 Eigenvalues --- 0.58885 0.61339 0.63457 0.66280 RFO step: Lambda=-1.13443249D-01 EMin= 2.77391215D-03 Quartic linear search produced a step of -0.22136. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.09051466 RMS(Int)= 0.00558284 Iteration 2 RMS(Cart)= 0.01060000 RMS(Int)= 0.00070678 Iteration 3 RMS(Cart)= 0.00003488 RMS(Int)= 0.00070641 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00070641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80683 -0.02352 0.03653 -0.08840 -0.05166 2.75518 R2 2.88816 0.00729 0.00463 0.01024 0.01489 2.90305 R3 2.06808 0.01008 -0.00167 0.01628 0.01461 2.08268 R4 2.12798 -0.00082 0.04244 -0.03248 0.00995 2.13794 R5 3.12793 -0.05579 -0.04144 -0.08252 -0.12416 3.00376 R6 2.62896 -0.08341 -0.02101 -0.08274 -0.10381 2.52514 R7 2.97382 -0.05464 -0.00261 -0.11830 -0.12104 2.85278 R8 3.40935 -0.08771 -0.10373 -0.09602 -0.19979 3.20957 R9 2.17208 -0.02835 -0.02706 -0.03313 -0.06019 2.11189 R10 3.03280 -0.04176 -0.04363 -0.04832 -0.09234 2.94046 R11 2.01956 0.00530 -0.02985 0.01192 -0.01793 2.00164 R12 2.19281 -0.02009 0.02332 -0.06094 -0.03763 2.15519 R13 2.96350 -0.00806 -0.00308 -0.00951 -0.01271 2.95079 R14 2.11088 -0.00590 -0.00712 -0.00717 -0.01429 2.09659 R15 2.10005 -0.00821 0.03145 -0.03756 -0.00611 2.09394 R16 2.07061 0.00276 0.00412 0.00271 0.00683 2.07744 R17 2.10389 0.00067 0.02756 -0.01449 0.01307 2.11696 R18 3.19846 -0.08200 0.05256 -0.32890 -0.27551 2.92295 R19 3.02666 -0.05814 -0.02917 -0.08575 -0.11309 2.91357 R20 2.95782 -0.01153 -0.00030 -0.02530 -0.02595 2.93187 R21 2.04789 0.00464 -0.00843 0.00916 0.00073 2.04862 R22 2.06823 0.00410 0.01136 0.00180 0.01316 2.08140 R23 3.12015 -0.04908 -0.05395 -0.06077 -0.11561 3.00454 R24 2.12303 -0.01134 -0.00496 -0.01731 -0.02227 2.10076 R25 2.10089 -0.00661 -0.02738 -0.00118 -0.02855 2.07234 R26 2.88128 0.00484 0.01106 0.00500 0.01584 2.89712 R27 2.12878 -0.01140 -0.01297 -0.01352 -0.02649 2.10229 R28 2.09977 -0.01022 0.01356 -0.02705 -0.01349 2.08628 R29 2.97151 -0.03860 0.01634 -0.10530 -0.08943 2.88208 R30 1.97883 0.01956 -0.02300 0.02592 0.00292 1.98176 R31 2.13369 -0.00328 0.02476 -0.02216 0.00260 2.13629 R32 2.09225 -0.01321 -0.04102 -0.00680 -0.04782 2.04442 A1 2.10377 -0.02109 0.00300 -0.05644 -0.05213 2.05164 A2 1.93868 0.00723 -0.00067 0.00967 0.00828 1.94696 A3 1.96843 -0.00484 0.00787 -0.02364 -0.01528 1.95315 A4 1.91484 0.00409 0.00019 0.01241 0.01096 1.92580 A5 1.77822 0.01721 -0.00463 0.05466 0.04863 1.82685 A6 1.71506 0.00245 -0.00816 0.02096 0.01379 1.72885 A7 1.84726 0.02320 -0.02278 0.08544 0.06280 1.91006 A8 1.65453 0.00282 -0.01899 0.00695 -0.01167 1.64286 A9 2.15191 -0.00106 0.00927 -0.02145 -0.01292 2.13899 A10 1.43506 -0.00379 0.02084 -0.00601 0.01424 1.44930 A11 1.80895 0.00062 -0.01130 0.01167 0.00075 1.80970 A12 2.15848 0.00304 -0.03731 0.01795 -0.01874 2.13974 A13 1.92010 0.00221 0.01820 0.00256 0.02154 1.94164 A14 1.92446 -0.00276 0.00141 -0.00786 -0.00726 1.91720 A15 1.88588 0.00696 0.01342 0.00564 0.01849 1.90437 A16 2.10933 -0.00684 -0.01031 -0.02024 -0.02999 2.07934 A17 1.74743 0.00411 0.00545 0.01699 0.02177 1.76920 A18 2.02718 -0.00516 0.00469 -0.01727 -0.01243 2.01476 A19 1.84816 0.00078 -0.02145 0.02131 -0.00081 1.84735 A20 1.80188 0.00224 0.00434 0.00668 0.01126 1.81314 A21 1.98914 0.00479 -0.00888 0.02094 0.01162 2.00076 A22 1.94207 -0.00477 -0.00082 -0.01492 -0.01559 1.92647 A23 1.97335 -0.00787 0.00475 -0.03200 -0.02744 1.94592 A24 1.80543 0.00392 0.00546 0.01227 0.01778 1.82320 A25 1.89699 0.00235 -0.00055 0.00973 0.00959 1.90658 A26 1.84409 0.00252 0.00066 0.00712 0.00728 1.85138 A27 2.07501 -0.01286 -0.00409 -0.03082 -0.03526 2.03975 A28 1.99530 -0.00149 0.00950 -0.01447 -0.00435 1.99095 A29 1.81184 0.00431 0.00085 0.01122 0.01224 1.82408 A30 1.84067 0.00885 -0.00706 0.03177 0.02453 1.86520 A31 1.80068 0.00598 -0.00167 0.01979 0.01831 1.81899 A32 1.92911 -0.00443 0.00190 -0.01617 -0.01441 1.91470 A33 1.72532 0.00088 -0.00736 -0.00254 -0.00983 1.71550 A34 1.73563 0.02356 -0.02474 0.10194 0.07858 1.81421 A35 2.08977 -0.01051 0.00784 -0.02844 -0.01993 2.06984 A36 1.84935 0.00622 0.00139 0.01191 0.01357 1.86292 A37 1.72899 0.00487 0.00032 0.01130 0.01064 1.73963 A38 1.97644 0.00235 -0.00673 0.00809 0.00127 1.97771 A39 1.91758 -0.00297 -0.00055 -0.00788 -0.00946 1.90812 A40 1.87760 0.00115 -0.00237 0.00834 0.00711 1.88471 A41 2.08901 0.00554 -0.00587 0.01391 0.00739 2.09640 A42 1.80226 0.00355 0.00673 0.01100 0.01801 1.82027 A43 1.83030 0.00520 -0.00124 0.02301 0.02213 1.85243 A44 1.94365 -0.00928 0.00166 -0.03014 -0.02890 1.91475 A45 1.93535 -0.00691 -0.00074 -0.02276 -0.02297 1.91238 A46 1.84341 0.00299 0.00017 0.00901 0.00834 1.85174 A47 1.90895 -0.00510 0.01395 -0.01051 0.00224 1.91119 A48 1.83468 -0.00157 -0.00831 0.00158 -0.00655 1.82813 A49 1.98319 -0.00155 -0.01334 -0.00899 -0.02179 1.96140 A50 1.86324 0.00724 -0.00349 0.02618 0.02269 1.88592 A51 1.92034 0.00430 0.00386 0.00787 0.01181 1.93215 A52 1.94805 -0.00311 0.00758 -0.01437 -0.00704 1.94101 A53 1.77254 -0.00189 -0.01013 0.00129 -0.01109 1.76145 A54 1.96853 0.00047 0.00742 -0.00837 -0.00147 1.96706 A55 1.88618 0.00966 -0.00398 0.04595 0.04170 1.92787 A56 2.21004 -0.01054 0.00949 -0.05639 -0.04674 2.16330 A57 1.73455 0.00819 -0.00385 0.03982 0.03654 1.77109 A58 1.86258 -0.00179 -0.00205 -0.00117 -0.00318 1.85939 A59 1.43893 0.00091 0.00326 0.00506 0.00863 1.44756 A60 2.19799 -0.00634 -0.00440 -0.02789 -0.03185 2.16613 A61 1.86667 0.00358 -0.01989 0.02858 0.00861 1.87528 A62 1.87275 -0.00163 0.00745 -0.00958 -0.00162 1.87113 A63 2.17252 -0.00357 -0.00814 -0.01533 -0.02306 2.14947 A64 1.90646 0.00452 0.01539 0.01080 0.02611 1.93257 A65 3.50179 0.02602 -0.04176 0.09239 0.05113 3.55292 A66 3.46095 0.02444 -0.03210 0.09940 0.06876 3.52971 A67 3.24130 0.00022 -0.01180 -0.00495 -0.01689 3.22441 A68 3.19844 -0.00279 -0.00484 -0.01689 -0.02099 3.17745 D1 -0.16062 0.00325 -0.00227 0.00796 0.00515 -0.15547 D2 2.11390 -0.00373 0.00034 -0.01911 -0.02015 2.09375 D3 -2.26324 0.00075 -0.00571 -0.00108 -0.00717 -2.27041 D4 -0.62352 0.00232 -0.00113 0.00149 0.00022 -0.62331 D5 1.57039 0.00173 -0.00613 0.00484 -0.00095 1.56944 D6 -2.60981 -0.00164 0.00241 -0.01549 -0.01289 -2.62270 D7 -2.90839 0.00763 -0.00332 0.02883 0.02591 -2.88247 D8 -0.71447 0.00705 -0.00832 0.03218 0.02474 -0.68973 D9 1.38851 0.00367 0.00023 0.01185 0.01280 1.40131 D10 1.57042 -0.00350 0.00750 -0.02093 -0.01450 1.55593 D11 -2.51885 -0.00409 0.00250 -0.01758 -0.01566 -2.53452 D12 -0.41587 -0.00746 0.01104 -0.03790 -0.02761 -0.44347 D13 0.05324 -0.00004 -0.00199 -0.00419 -0.00654 0.04670 D14 2.34945 -0.00190 -0.00106 -0.01193 -0.01366 2.33579 D15 -2.12644 -0.00223 0.00334 -0.01114 -0.00863 -2.13507 D16 0.48040 0.00684 -0.01149 0.02765 0.01737 0.49777 D17 2.71670 -0.00233 -0.00814 -0.02132 -0.02972 2.68698 D18 -1.68709 -0.00208 -0.00600 -0.01748 -0.02567 -1.71276 D19 2.75114 0.00776 -0.00497 0.03300 0.03164 2.78278 D20 -1.29575 -0.00141 -0.00162 -0.01596 -0.01545 -1.31120 D21 0.58364 -0.00116 0.00052 -0.01213 -0.01139 0.57225 D22 -1.79282 0.00596 0.00236 0.03462 0.03782 -1.75500 D23 0.44348 -0.00320 0.00570 -0.01434 -0.00928 0.43420 D24 2.32288 -0.00296 0.00785 -0.01050 -0.00522 2.31765 D25 0.88235 0.00103 0.00922 -0.00669 0.00285 0.88520 D26 3.07160 0.00177 -0.01896 0.00475 -0.01400 3.05760 D27 -1.30813 -0.00191 -0.01321 -0.00532 -0.01849 -1.32662 D28 -2.35895 0.00081 0.02102 -0.00174 0.01974 -2.33921 D29 -0.16970 0.00155 -0.00716 0.00970 0.00289 -0.16681 D30 1.73375 -0.00212 -0.00141 -0.00036 -0.00160 1.73215 D31 0.19194 -0.00310 0.00326 -0.01121 -0.00742 0.18452 D32 0.53884 -0.00161 0.00369 0.00151 0.00558 0.54442 D33 2.80626 -0.00277 0.00182 -0.01103 -0.00834 2.79792 D34 -1.57404 -0.00121 0.00344 -0.00636 -0.00183 -1.57588 D35 -0.70874 0.00323 -0.01897 0.03286 0.01422 -0.69452 D36 1.68725 -0.00426 -0.00640 -0.01100 -0.01634 1.67091 D37 -2.63789 -0.00151 -0.00186 0.00067 -0.00044 -2.63833 D38 -2.52500 0.00713 -0.02377 0.04480 0.01981 -2.50519 D39 -0.12901 -0.00036 -0.01121 0.00094 -0.01075 -0.13976 D40 1.82904 0.00239 -0.00666 0.01260 0.00515 1.83419 D41 1.43200 0.00548 -0.00736 0.03429 0.02599 1.45800 D42 -2.45519 -0.00202 0.00520 -0.00957 -0.00457 -2.45976 D43 -0.49714 0.00074 0.00975 0.00210 0.01133 -0.48581 D44 0.14800 -0.00327 0.00660 -0.00910 -0.00287 0.14513 D45 -1.70073 -0.00146 -0.00446 0.00106 -0.00472 -1.70545 D46 2.30900 -0.00659 -0.00141 -0.02246 -0.02414 2.28486 D47 2.33110 -0.00639 0.01931 -0.03458 -0.01427 2.31683 D48 0.48237 -0.00458 0.00825 -0.02443 -0.01612 0.46625 D49 -1.79108 -0.00971 0.01130 -0.04794 -0.03554 -1.82662 D50 -1.62761 -0.00278 0.01114 -0.01996 -0.00900 -1.63660 D51 2.80685 -0.00097 0.00008 -0.00980 -0.01085 2.79600 D52 0.53340 -0.00610 0.00313 -0.03332 -0.03027 0.50313 D53 -0.13525 -0.00501 -0.00398 -0.01504 -0.01887 -0.15412 D54 1.89796 -0.00017 -0.00335 0.00405 0.00058 1.89854 D55 -2.31311 -0.00561 0.00019 -0.01893 -0.01852 -2.33162 D56 -2.57084 0.00323 -0.00915 0.02853 0.01960 -2.55124 D57 -0.53763 0.00807 -0.00852 0.04763 0.03905 -0.49858 D58 1.53449 0.00263 -0.00498 0.02464 0.01995 1.55444 D59 1.72450 0.00267 -0.00273 0.01530 0.01284 1.73734 D60 -2.52547 0.00752 -0.00210 0.03440 0.03229 -2.49318 D61 -0.45335 0.00208 0.00144 0.01142 0.01319 -0.44016 D62 0.79167 0.00116 0.00032 0.01311 0.01410 0.80577 D63 -1.47456 0.00540 -0.00306 0.02860 0.02612 -1.44845 D64 2.78397 0.00430 -0.00179 0.02564 0.02404 2.80801 D65 -1.31954 0.00179 0.00264 0.01182 0.01479 -1.30475 D66 2.69741 0.00603 -0.00074 0.02730 0.02681 2.72422 D67 0.67276 0.00493 0.00053 0.02434 0.02473 0.69749 D68 3.00972 -0.00378 -0.00043 -0.00569 -0.00586 3.00386 D69 0.74349 0.00046 -0.00382 0.00979 0.00615 0.74964 D70 -1.28116 -0.00064 -0.00255 0.00683 0.00407 -1.27709 D71 0.32136 -0.00158 0.00380 -0.00157 0.00118 0.32254 D72 2.58149 -0.00100 0.00220 -0.00234 -0.00066 2.58083 D73 -1.75864 0.00380 0.00015 0.01420 0.01510 -1.74354 D74 -0.17685 0.00151 -0.00692 0.01021 0.00341 -0.17344 D75 2.01114 -0.00498 -0.00995 -0.01815 -0.02759 1.98355 D76 -2.01659 -0.00327 0.01496 -0.02711 -0.01135 -2.02795 D77 2.90789 0.00430 -0.00208 0.02710 0.02441 2.93230 D78 -1.18730 -0.00219 -0.00511 -0.00126 -0.00660 -1.19390 D79 1.06815 -0.00048 0.01980 -0.01022 0.00964 1.07779 D80 0.14789 0.00346 -0.00434 0.00823 0.00549 0.15338 D81 2.31937 -0.00216 -0.00047 -0.01322 -0.01276 2.30661 D82 -2.03675 0.00424 0.00179 0.00875 0.01168 -2.02508 D83 -2.05389 0.00175 -0.00686 0.00919 0.00286 -2.05102 D84 0.11759 -0.00387 -0.00299 -0.01227 -0.01538 0.10221 D85 2.04466 0.00253 -0.00073 0.00971 0.00905 2.05371 D86 2.12948 0.00081 0.00083 -0.00130 -0.00036 2.12912 D87 -1.98223 -0.00480 0.00470 -0.02275 -0.01860 -2.00083 D88 -0.05517 0.00159 0.00696 -0.00078 0.00584 -0.04933 D89 0.18947 -0.00449 0.00941 -0.02718 -0.01793 0.17154 D90 2.18444 0.00074 0.00713 -0.00096 0.00594 2.19038 D91 -1.96381 -0.00513 0.00379 -0.02310 -0.01956 -1.98336 D92 -1.91255 -0.00554 0.00325 -0.02664 -0.02298 -1.93553 D93 0.08242 -0.00031 0.00097 -0.00041 0.00089 0.08331 D94 2.21736 -0.00618 -0.00237 -0.02256 -0.02461 2.19275 D95 2.32329 0.00100 0.00246 -0.00433 -0.00194 2.32135 D96 -1.96492 0.00623 0.00018 0.02190 0.02193 -1.94299 D97 0.17002 0.00036 -0.00316 -0.00025 -0.00357 0.16645 D98 -0.95575 0.00656 -0.00133 0.03620 0.03493 -0.92082 D99 1.45771 -0.00878 0.00838 -0.04450 -0.03616 1.42155 D100 -2.77073 -0.00447 0.00756 -0.02119 -0.01331 -2.78404 D101 -2.93221 0.00712 0.00365 0.02598 0.02969 -2.90252 D102 -0.51875 -0.00821 0.01336 -0.05471 -0.04140 -0.56015 D103 1.53599 -0.00391 0.01254 -0.03140 -0.01855 1.51745 D104 1.23425 0.00400 -0.00563 0.02288 0.01697 1.25122 D105 -2.63547 -0.01133 0.00407 -0.05781 -0.05412 -2.68959 D106 -0.58073 -0.00703 0.00326 -0.03450 -0.03127 -0.61200 D107 -3.01585 -0.01624 0.02152 -0.09593 -0.07297 -3.08882 D108 1.64083 -0.01395 0.01353 -0.08548 -0.07163 1.56920 D109 -0.75800 -0.01154 0.00347 -0.06563 -0.06100 -0.81900 D110 0.99597 -0.00537 0.01322 -0.03414 -0.02065 0.97532 D111 -0.63054 -0.00309 0.00523 -0.02368 -0.01931 -0.64985 D112 -3.02936 -0.00067 -0.00483 -0.00384 -0.00868 -3.03804 D113 -1.08247 -0.00426 0.01407 -0.03607 -0.02138 -1.10385 D114 -2.70898 -0.00197 0.00608 -0.02561 -0.02004 -2.72902 D115 1.17538 0.00044 -0.00398 -0.00577 -0.00941 1.16597 Item Value Threshold Converged? Maximum Force 0.087715 0.000450 NO RMS Force 0.014808 0.000300 NO Maximum Displacement 0.408228 0.001800 NO RMS Displacement 0.097016 0.001200 NO Predicted change in Energy=-7.882628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932350 -0.454309 0.393897 2 6 0 -0.626378 0.127468 0.108120 3 6 0 -0.808798 1.410563 -0.812192 4 6 0 -1.775950 2.520071 -0.476658 5 6 0 -3.085946 1.900091 0.089692 6 6 0 -3.174225 0.345547 -0.027970 7 1 0 -2.002295 -1.491591 0.028117 8 1 0 -1.420444 3.377258 0.034021 9 1 0 -3.169478 2.100795 1.177651 10 1 0 -3.527404 0.122147 -1.044776 11 6 0 0.708621 0.170200 0.069248 12 6 0 2.161528 -0.336440 0.226855 13 6 0 3.318664 0.695065 0.162665 14 6 0 2.999155 2.252504 0.149184 15 6 0 1.512562 2.472668 0.452391 16 6 0 0.867723 1.557852 -0.583623 17 1 0 2.182958 -0.950226 1.120189 18 1 0 3.953658 0.450254 1.041683 19 1 0 3.589070 2.669882 0.995008 20 1 0 1.299191 2.437309 1.478546 21 1 0 -2.076543 -0.645308 1.499644 22 1 0 -3.960016 0.057389 0.716645 23 1 0 -3.983745 2.353049 -0.375703 24 1 0 -2.039740 2.910116 -1.515390 25 1 0 -1.017775 0.983147 -1.823427 26 1 0 1.316013 1.705879 -1.557045 27 1 0 1.181967 3.491150 0.089933 28 1 0 3.277595 2.730474 -0.806250 29 1 0 3.911007 0.433912 -0.722510 30 1 0 2.220204 -1.004905 -0.646559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457977 0.000000 3 C 2.488929 1.589523 0.000000 4 C 3.103106 2.718093 1.509628 0.000000 5 C 2.639417 3.031832 2.497686 1.556026 0.000000 6 C 1.536227 2.560782 2.710076 2.623939 1.561488 7 H 1.102108 2.126241 3.248546 4.049625 3.561123 8 H 3.882327 3.346216 2.226674 1.059220 2.226885 9 H 2.945048 3.391943 3.163654 2.203282 1.109465 10 H 2.224023 3.121723 3.017438 3.023308 2.154759 11 C 2.733156 1.336248 2.148953 3.463092 4.170333 12 C 4.098980 2.828732 3.599232 4.915111 5.705862 13 C 5.380304 3.986037 4.300956 5.449263 6.517394 14 C 5.630849 4.202612 4.016667 4.823370 6.095587 15 C 4.520844 3.192734 2.848850 3.417556 4.648189 16 C 3.583957 2.181019 1.698429 2.815371 4.025168 17 H 4.208230 3.174599 4.272941 5.501440 6.078452 18 H 5.990238 4.685345 5.200003 6.278369 7.250127 19 H 6.372440 5.002044 4.918648 5.565221 6.779971 20 H 4.469986 3.304731 3.278004 3.645019 4.631084 21 H 1.131348 2.153254 3.343407 3.743762 3.079921 22 H 2.115994 3.389448 3.754810 3.501274 2.133686 23 H 3.561147 4.056996 3.340523 2.216404 1.108065 24 H 3.869918 3.518026 2.063581 1.140475 2.165869 25 H 2.796293 2.148547 1.117565 2.179622 2.962793 26 H 4.361703 3.006167 2.270868 3.374964 4.703903 27 H 5.035674 3.819005 3.017585 3.164379 4.554838 28 H 6.223080 4.780451 4.294276 5.068650 6.479730 29 H 6.014991 4.622955 4.820627 6.062506 7.194907 30 H 4.316180 3.155129 3.877728 5.331376 6.093955 6 7 8 9 10 6 C 0.000000 7 H 2.179826 0.000000 8 H 3.502979 4.903496 0.000000 9 H 2.129423 3.948288 2.448748 0.000000 10 H 1.099334 2.466011 4.024777 2.997055 0.000000 11 C 3.888020 3.179986 3.849595 4.471623 4.380328 12 C 5.385193 4.325655 5.163260 5.938329 5.847332 13 C 6.505084 5.754318 5.447004 6.715821 6.975299 14 C 6.463628 6.248793 4.561928 6.255621 6.968496 15 C 5.169271 5.315033 3.097715 4.752451 5.759142 16 C 4.256264 4.232061 2.987881 4.438003 4.646618 17 H 5.629983 4.359133 5.735101 6.161218 6.200427 18 H 7.208457 6.345980 6.201912 7.313128 7.773497 19 H 7.224347 7.036768 5.149671 6.784924 7.829168 20 H 5.162995 5.332899 3.219716 4.491412 5.918036 21 H 2.126101 1.699146 4.331230 2.973091 3.027880 22 H 1.120247 2.589610 4.235201 2.238969 1.814924 23 H 2.192329 4.344016 2.790590 1.771883 2.373358 24 H 3.174349 4.664638 1.732751 3.030475 3.194901 25 H 2.877582 3.243737 3.056799 3.858164 2.765114 26 H 4.934655 4.873164 3.579553 5.268221 5.121457 27 H 5.374490 5.913633 2.605502 4.695881 5.900502 28 H 6.922397 6.811699 4.816218 6.774741 7.291658 29 H 7.119741 6.264036 6.136774 7.518137 7.451913 30 H 5.595198 4.303667 5.737670 6.482422 5.870590 11 12 13 14 15 11 C 0.000000 12 C 1.546758 0.000000 13 C 2.663931 1.551478 0.000000 14 C 3.096599 2.722184 1.589933 0.000000 15 C 2.468700 2.891905 2.550651 1.533090 0.000000 16 C 1.541795 2.432930 2.703415 2.358505 1.525133 17 H 2.129202 1.084084 2.216678 3.444780 3.551280 18 H 3.399165 2.120038 1.111676 2.226149 3.224342 19 H 3.924593 3.415539 2.160051 1.112485 2.155276 20 H 2.733986 3.162916 2.974093 2.165926 1.048700 21 H 3.235464 4.435835 5.717724 5.998647 4.868284 22 H 4.714660 6.153722 7.327530 7.319194 5.987696 23 H 5.194335 6.735043 7.507591 7.003321 5.559626 24 H 4.191863 5.588041 6.036126 5.347310 4.084406 25 H 2.687666 4.006611 4.778311 4.651686 3.714919 26 H 2.317772 2.840469 2.826616 2.458248 2.159729 27 H 3.354578 3.953319 3.519781 2.199983 1.130475 28 H 3.731102 3.423284 2.254634 1.104010 2.183113 29 H 3.309335 2.134341 1.096634 2.213279 3.359979 30 H 2.044048 1.101427 2.179760 3.442483 3.715100 16 17 18 19 20 16 C 0.000000 17 H 3.305037 0.000000 18 H 3.659424 2.258957 0.000000 19 H 3.336827 3.885615 2.249856 0.000000 20 H 2.283013 3.519212 3.344463 2.351903 0.000000 21 H 4.226419 4.287226 6.146000 6.583640 4.571494 22 H 5.220072 6.238130 7.930084 7.993203 5.822694 23 H 4.920601 7.153849 8.284443 7.702387 5.599532 24 H 3.339185 6.299183 6.964939 6.167926 4.509508 25 H 2.328627 4.758939 5.762637 5.657886 4.287884 26 H 1.081863 3.869635 3.909879 3.550924 3.122513 27 H 2.071248 4.667894 4.223168 2.699590 1.747160 28 H 2.689254 4.296155 3.011864 1.828994 3.036498 29 H 3.247169 2.880544 1.764784 2.837794 3.959777 30 H 2.898429 1.767987 2.823564 4.251188 4.148877 21 22 23 24 25 21 H 0.000000 22 H 2.157392 0.000000 23 H 4.018021 2.542409 0.000000 24 H 4.661848 4.099694 2.321285 0.000000 25 H 3.849111 3.995719 3.573446 2.202841 0.000000 26 H 5.136231 5.976928 5.468258 3.565530 2.457614 27 H 5.451189 6.214778 5.310054 3.646102 3.845763 28 H 6.736457 7.864324 7.283878 5.367421 4.747421 29 H 6.477147 8.010364 8.132064 6.493969 5.080016 30 H 4.816382 6.417314 7.059618 5.850588 3.977673 26 27 28 29 30 26 H 0.000000 27 H 2.432632 0.000000 28 H 2.336940 2.402796 0.000000 29 H 3.008046 4.177850 2.383783 0.000000 30 H 2.999149 4.672780 3.885439 2.221436 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977673 1.522582 -0.279345 2 6 0 -0.663094 0.946885 -0.022148 3 6 0 -0.833141 -0.455726 0.706104 4 6 0 -1.747120 -1.537253 0.182735 5 6 0 -3.056811 -0.885194 -0.347120 6 6 0 -3.204801 0.634904 -0.022089 7 1 0 -2.097962 2.496961 0.221413 8 1 0 -1.342773 -2.304703 -0.425105 9 1 0 -3.093241 -0.936509 -1.454799 10 1 0 -3.602717 0.705237 1.000286 11 6 0 0.670262 0.939744 0.065443 12 6 0 2.108942 1.507131 0.038409 13 6 0 3.299052 0.512221 0.008766 14 6 0 3.035090 -1.041192 -0.203641 15 6 0 1.569404 -1.262493 -0.594993 16 6 0 0.854814 -0.519160 0.528771 17 1 0 2.141125 2.238525 -0.761132 18 1 0 3.956651 0.894982 -0.801717 19 1 0 3.670101 -1.319937 -1.073516 20 1 0 1.392613 -1.092562 -1.614621 21 1 0 -2.088022 1.859663 -1.353658 22 1 0 -3.972597 0.998934 -0.752106 23 1 0 -3.954296 -1.425001 0.014735 24 1 0 -2.034660 -2.074536 1.146754 25 1 0 -1.094126 -0.178274 1.756751 26 1 0 1.272171 -0.786234 1.490495 27 1 0 1.262347 -2.330765 -0.388874 28 1 0 3.295261 -1.637584 0.688248 29 1 0 3.848891 0.666766 0.944928 30 1 0 2.111696 2.050335 0.996565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0779871 0.5961842 0.4969451 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4106672075 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000839 -0.000431 -0.003271 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.889714035588E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0020 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 -0.002849399 -0.022810696 0.028845132 2 6 -0.007668850 0.033964066 -0.027362144 3 6 0.056597702 -0.006490118 0.024148023 4 6 -0.023330002 -0.026754372 -0.036454832 5 6 0.011884986 -0.006843078 0.011140554 6 6 -0.005172567 0.017249938 0.003920158 7 1 0.000096928 -0.003455854 -0.008257155 8 1 0.008528021 0.006349886 0.015978664 9 1 0.002812040 0.005998274 -0.001358364 10 1 0.003089336 -0.005936334 -0.000091023 11 6 0.048802495 0.017560908 -0.007806886 12 6 -0.050062374 -0.003117112 -0.002625439 13 6 -0.008150274 0.007202339 0.005357715 14 6 0.008277060 -0.028909985 0.022383569 15 6 -0.001508559 0.028082716 -0.055225105 16 6 -0.076823958 -0.009781450 0.005505783 17 1 0.007005285 -0.003557902 0.008775686 18 1 0.000627642 0.006602614 -0.002102728 19 1 0.001845046 0.004254912 -0.007587976 20 1 -0.011617969 -0.011499690 0.019008060 21 1 0.007865833 0.004265055 -0.002720637 22 1 -0.002660634 -0.002317272 -0.008922200 23 1 0.004861814 -0.000799377 -0.000338174 24 1 -0.000577982 0.004890139 0.009967176 25 1 0.004176534 0.009492263 0.002703109 26 1 0.003610956 -0.006890559 -0.005482099 27 1 0.006118256 0.000507791 0.010666388 28 1 0.002836207 -0.003883457 0.004192833 29 1 0.003077320 0.003804109 -0.003308916 30 1 0.008309108 -0.007177753 -0.002949175 ------------------------------------------------------------------- Cartesian Forces: Max 0.076823958 RMS 0.018076650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046273650 RMS 0.006977497 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.22D-02 DEPred=-7.88D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 8.4853D-01 1.6733D+00 Trust test= 1.04D+00 RLast= 5.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00331 0.00730 0.00841 0.00884 Eigenvalues --- 0.01160 0.01414 0.02104 0.02310 0.02421 Eigenvalues --- 0.02660 0.03020 0.03467 0.03614 0.03677 Eigenvalues --- 0.03847 0.03895 0.03945 0.04372 0.04611 Eigenvalues --- 0.04870 0.05207 0.05398 0.05568 0.05797 Eigenvalues --- 0.05976 0.06017 0.06406 0.07052 0.07458 Eigenvalues --- 0.07880 0.08161 0.08418 0.08705 0.08958 Eigenvalues --- 0.09078 0.09175 0.09680 0.09925 0.09978 Eigenvalues --- 0.10432 0.10567 0.11383 0.11755 0.12279 Eigenvalues --- 0.12755 0.12825 0.13017 0.14431 0.16967 Eigenvalues --- 0.17752 0.18451 0.19229 0.19787 0.19994 Eigenvalues --- 0.20172 0.20775 0.20969 0.21690 0.21983 Eigenvalues --- 0.23457 0.24435 0.25162 0.25700 0.26544 Eigenvalues --- 0.26935 0.27431 0.28546 0.30277 0.32085 Eigenvalues --- 0.33664 0.34778 0.35196 0.35640 0.37866 Eigenvalues --- 0.40678 0.43811 0.44013 0.48057 0.51573 Eigenvalues --- 0.59249 0.62351 0.64293 0.65908 RFO step: Lambda=-3.75968675D-02 EMin= 2.79290469D-03 Quartic linear search produced a step of 0.51545. Iteration 1 RMS(Cart)= 0.11043047 RMS(Int)= 0.00607868 Iteration 2 RMS(Cart)= 0.00973829 RMS(Int)= 0.00188910 Iteration 3 RMS(Cart)= 0.00002597 RMS(Int)= 0.00188902 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00188902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75518 0.00284 -0.02663 0.06446 0.03738 2.79256 R2 2.90305 0.00465 0.00767 0.00846 0.01526 2.91831 R3 2.08268 0.00599 0.00753 0.01222 0.01975 2.10244 R4 2.13794 -0.00438 0.00513 -0.02109 -0.01596 2.12198 R5 3.00376 -0.02225 -0.06400 -0.02182 -0.08529 2.91847 R6 2.52514 -0.01238 -0.05351 0.01918 -0.03426 2.49088 R7 2.85278 -0.01076 -0.06239 0.02979 -0.03209 2.82070 R8 3.20957 -0.04627 -0.10298 -0.04787 -0.15104 3.05852 R9 2.11189 -0.00686 -0.03102 0.00229 -0.02873 2.08316 R10 2.94046 -0.00860 -0.04760 0.00938 -0.03884 2.90162 R11 2.00164 0.01570 -0.00924 0.03154 0.02230 2.02394 R12 2.15519 -0.00727 -0.01940 -0.00546 -0.02486 2.13033 R13 2.95079 -0.00152 -0.00655 0.00048 -0.00689 2.94390 R14 2.09659 -0.00046 -0.00737 0.00411 -0.00326 2.09333 R15 2.09394 -0.00412 -0.00315 -0.00679 -0.00994 2.08400 R16 2.07744 0.00030 0.00352 -0.00159 0.00193 2.07937 R17 2.11696 -0.00347 0.00674 -0.01800 -0.01126 2.10570 R18 2.92295 -0.02803 -0.14201 0.00350 -0.13580 2.78715 R19 2.91357 -0.01612 -0.05829 0.01053 -0.04189 2.87168 R20 2.93187 0.00413 -0.01338 0.02171 0.00629 2.93816 R21 2.04862 0.00938 0.00038 0.02641 0.02679 2.07541 R22 2.08140 0.00714 0.00678 0.02701 0.03379 2.11519 R23 3.00454 -0.01319 -0.05959 -0.00321 -0.06567 2.93887 R24 2.10076 -0.00276 -0.01148 0.00122 -0.01026 2.09050 R25 2.07234 0.00343 -0.01472 0.01378 -0.00093 2.07140 R26 2.89712 0.00622 0.00816 0.03286 0.04124 2.93836 R27 2.10229 -0.00319 -0.01365 -0.00051 -0.01416 2.08813 R28 2.08628 -0.00459 -0.00695 -0.00720 -0.01416 2.07212 R29 2.88208 -0.00476 -0.04609 0.05370 0.00580 2.88789 R30 1.98176 0.02135 0.00151 0.03741 0.03892 2.02068 R31 2.13629 -0.00475 0.00134 -0.01891 -0.01757 2.11872 R32 2.04442 0.00549 -0.02465 0.01910 -0.00555 2.03888 A1 2.05164 -0.01287 -0.02687 -0.04884 -0.07438 1.97726 A2 1.94696 0.00436 0.00427 0.01024 0.01255 1.95950 A3 1.95315 -0.00168 -0.00788 -0.00171 -0.00877 1.94438 A4 1.92580 0.00169 0.00565 -0.00460 -0.00052 1.92527 A5 1.82685 0.00929 0.02507 0.03421 0.05813 1.88499 A6 1.72885 0.00197 0.00711 0.02451 0.03042 1.75927 A7 1.91006 0.01848 0.03237 0.07901 0.11174 2.02180 A8 1.64286 -0.00072 -0.00601 0.01047 0.00500 1.64786 A9 2.13899 -0.00708 -0.00666 -0.04264 -0.04971 2.08928 A10 1.44930 0.00360 0.00734 0.00674 0.01558 1.46488 A11 1.80970 0.00193 0.00039 0.01912 0.01949 1.82919 A12 2.13974 0.00259 -0.00966 0.03401 0.02441 2.16416 A13 1.94164 0.00128 0.01110 -0.00502 0.00657 1.94821 A14 1.91720 -0.00240 -0.00374 -0.01233 -0.01731 1.89990 A15 1.90437 0.00276 0.00953 0.01279 0.02087 1.92524 A16 2.07934 -0.00346 -0.01546 -0.02637 -0.04355 2.03579 A17 1.76920 0.00430 0.01122 0.04936 0.06023 1.82943 A18 2.01476 -0.00411 -0.00640 -0.04112 -0.04790 1.96686 A19 1.84735 0.00192 -0.00042 0.02743 0.02404 1.87139 A20 1.81314 0.00039 0.00581 -0.00154 0.00592 1.81906 A21 2.00076 0.00677 0.00599 0.03247 0.03727 2.03802 A22 1.92647 -0.00286 -0.00804 -0.01002 -0.01869 1.90778 A23 1.94592 -0.00620 -0.01414 -0.02594 -0.03985 1.90607 A24 1.82320 0.00041 0.00916 0.00608 0.01641 1.83961 A25 1.90658 0.00044 0.00494 -0.00352 0.00171 1.90829 A26 1.85138 0.00155 0.00375 0.00081 0.00350 1.85487 A27 2.03975 -0.00699 -0.01818 -0.01475 -0.03196 2.00778 A28 1.99095 -0.00193 -0.00224 -0.02207 -0.02424 1.96671 A29 1.82408 0.00242 0.00631 0.01251 0.01927 1.84335 A30 1.86520 0.00643 0.01264 0.02664 0.03811 1.90330 A31 1.81899 0.00345 0.00944 0.01830 0.02790 1.84689 A32 1.91470 -0.00320 -0.00743 -0.01930 -0.02730 1.88740 A33 1.71550 -0.00908 -0.00506 -0.03019 -0.03729 1.67821 A34 1.81421 0.02346 0.04051 0.12763 0.17218 1.98639 A35 2.06984 -0.01399 -0.01027 -0.05782 -0.07020 1.99964 A36 1.86292 0.01078 0.00700 0.06462 0.07344 1.93636 A37 1.73963 0.00904 0.00548 0.07257 0.07464 1.81427 A38 1.97771 -0.00033 0.00065 -0.02246 -0.02016 1.95755 A39 1.90812 -0.00352 -0.00488 -0.03201 -0.03928 1.86884 A40 1.88471 -0.00018 0.00367 -0.01253 -0.00881 1.87590 A41 2.09640 0.00529 0.00381 0.01475 0.01604 2.11244 A42 1.82027 0.00106 0.00928 0.01049 0.02210 1.84237 A43 1.85243 0.00300 0.01141 0.01482 0.02593 1.87836 A44 1.91475 -0.00623 -0.01490 -0.02157 -0.03725 1.87750 A45 1.91238 -0.00428 -0.01184 -0.01665 -0.02710 1.88528 A46 1.85174 0.00127 0.00430 -0.00169 0.00073 1.85247 A47 1.91119 0.00093 0.00115 0.04597 0.04655 1.95774 A48 1.82813 -0.00109 -0.00338 0.00880 0.00647 1.83459 A49 1.96140 -0.00007 -0.01123 -0.00960 -0.02282 1.93858 A50 1.88592 0.00347 0.01169 0.00273 0.01228 1.89820 A51 1.93215 -0.00041 0.00609 -0.01713 -0.00923 1.92293 A52 1.94101 -0.00268 -0.00363 -0.02800 -0.03197 1.90904 A53 1.76145 0.00169 -0.00572 0.04969 0.03833 1.79978 A54 1.96706 -0.00395 -0.00076 -0.04813 -0.04845 1.91861 A55 1.92787 0.00684 0.02149 0.02728 0.04177 1.96965 A56 2.16330 -0.00777 -0.02409 -0.07264 -0.09879 2.06451 A57 1.77109 0.00647 0.01883 0.06713 0.08607 1.85717 A58 1.85939 -0.00071 -0.00164 -0.00429 -0.00254 1.85686 A59 1.44756 0.00671 0.00445 0.01856 0.02289 1.47045 A60 2.16613 -0.00413 -0.01642 -0.01109 -0.02629 2.13984 A61 1.87528 0.00223 0.00444 0.03725 0.04189 1.91717 A62 1.87113 -0.00474 -0.00083 -0.02129 -0.02235 1.84878 A63 2.14947 -0.00395 -0.01188 -0.02856 -0.04006 2.10941 A64 1.93257 0.00324 0.01346 0.00248 0.01425 1.94682 A65 3.55292 0.01776 0.02636 0.08947 0.11674 3.66966 A66 3.52971 0.01437 0.03544 0.09744 0.13489 3.66460 A67 3.22441 -0.00099 -0.00871 -0.03267 -0.04101 3.18340 A68 3.17745 -0.00324 -0.01082 -0.05538 -0.06474 3.11271 D1 -0.15547 0.00139 0.00265 0.01091 0.01379 -0.14168 D2 2.09375 -0.00377 -0.01039 -0.03100 -0.04021 2.05354 D3 -2.27041 0.00016 -0.00369 0.00372 -0.00080 -2.27121 D4 -0.62331 0.00014 0.00011 -0.01099 -0.00962 -0.63292 D5 1.56944 0.00124 -0.00049 -0.00678 -0.00580 1.56364 D6 -2.62270 -0.00214 -0.00664 -0.03441 -0.03991 -2.66261 D7 -2.88247 0.00387 0.01336 0.02308 0.03617 -2.84631 D8 -0.68973 0.00497 0.01275 0.02730 0.03998 -0.64975 D9 1.40131 0.00159 0.00660 -0.00034 0.00587 1.40718 D10 1.55593 -0.00325 -0.00747 -0.01859 -0.02650 1.52942 D11 -2.53452 -0.00215 -0.00807 -0.01438 -0.02268 -2.55720 D12 -0.44347 -0.00554 -0.01423 -0.04201 -0.05680 -0.50027 D13 0.04670 -0.00145 -0.00337 -0.02003 -0.02412 0.02258 D14 2.33579 -0.00269 -0.00704 -0.03131 -0.04046 2.29533 D15 -2.13507 -0.00256 -0.00445 -0.01579 -0.02387 -2.15893 D16 0.49777 0.00435 0.00895 0.03299 0.04722 0.54499 D17 2.68698 -0.00361 -0.01532 -0.05975 -0.07367 2.61331 D18 -1.71276 -0.00420 -0.01323 -0.07584 -0.09400 -1.80676 D19 2.78278 0.00626 0.01631 0.06450 0.08571 2.86849 D20 -1.31120 -0.00171 -0.00796 -0.02824 -0.03517 -1.34637 D21 0.57225 -0.00229 -0.00587 -0.04433 -0.05551 0.51674 D22 -1.75500 0.00629 0.01949 0.07835 0.10397 -1.65103 D23 0.43420 -0.00168 -0.00478 -0.01438 -0.01691 0.41729 D24 2.31765 -0.00226 -0.00269 -0.03047 -0.03725 2.28040 D25 0.88520 -0.00364 0.00147 -0.05156 -0.04911 0.83609 D26 3.05760 -0.00005 -0.00722 -0.01774 -0.02371 3.03390 D27 -1.32662 -0.00184 -0.00953 -0.02987 -0.03870 -1.36532 D28 -2.33921 -0.00266 0.01017 -0.01889 -0.00810 -2.34731 D29 -0.16681 0.00093 0.00149 0.01494 0.01730 -0.14951 D30 1.73215 -0.00085 -0.00083 0.00281 0.00231 1.73446 D31 0.18452 -0.00286 -0.00383 -0.02068 -0.02518 0.15934 D32 0.54442 -0.00010 0.00288 0.01967 0.02105 0.56547 D33 2.79792 -0.00264 -0.00430 -0.02109 -0.02414 2.77378 D34 -1.57588 -0.00014 -0.00094 -0.01322 -0.01123 -1.58711 D35 -0.69452 0.00639 0.00733 0.06821 0.07482 -0.61971 D36 1.67091 -0.00054 -0.00842 -0.00934 -0.01765 1.65326 D37 -2.63833 0.00134 -0.00023 0.01088 0.00944 -2.62889 D38 -2.50519 0.00487 0.01021 0.06557 0.07440 -2.43080 D39 -0.13976 -0.00206 -0.00554 -0.01198 -0.01807 -0.15783 D40 1.83419 -0.00018 0.00265 0.00823 0.00902 1.84321 D41 1.45800 0.00430 0.01340 0.05365 0.06666 1.52466 D42 -2.45976 -0.00263 -0.00236 -0.02390 -0.02580 -2.48556 D43 -0.48581 -0.00075 0.00584 -0.00368 0.00129 -0.48452 D44 0.14513 -0.00083 -0.00148 -0.01283 -0.01530 0.12983 D45 -1.70545 0.00068 -0.00243 0.00123 -0.00164 -1.70709 D46 2.28486 -0.00288 -0.01244 -0.03535 -0.04701 2.23785 D47 2.31683 -0.00624 -0.00735 -0.05040 -0.05831 2.25852 D48 0.46625 -0.00473 -0.00831 -0.03634 -0.04465 0.42160 D49 -1.82662 -0.00829 -0.01832 -0.07292 -0.09002 -1.91664 D50 -1.63660 -0.00424 -0.00464 -0.03608 -0.04182 -1.67842 D51 2.79600 -0.00273 -0.00559 -0.02202 -0.02816 2.76784 D52 0.50313 -0.00629 -0.01560 -0.05860 -0.07353 0.42960 D53 -0.15412 -0.00291 -0.00973 -0.03124 -0.04234 -0.19646 D54 1.89854 0.00003 0.00030 -0.00917 -0.00988 1.88866 D55 -2.33162 -0.00374 -0.00954 -0.03079 -0.04034 -2.37196 D56 -2.55124 0.00357 0.01010 0.03707 0.04573 -2.50552 D57 -0.49858 0.00651 0.02013 0.05913 0.07818 -0.42040 D58 1.55444 0.00274 0.01028 0.03752 0.04773 1.60217 D59 1.73734 0.00400 0.00662 0.04276 0.04876 1.78610 D60 -2.49318 0.00695 0.01664 0.06483 0.08122 -2.41196 D61 -0.44016 0.00317 0.00680 0.04321 0.05077 -0.38940 D62 0.80577 0.00213 0.00727 0.02979 0.03713 0.84290 D63 -1.44845 0.00461 0.01346 0.04811 0.06244 -1.38600 D64 2.80801 0.00386 0.01239 0.05000 0.06257 2.87057 D65 -1.30475 0.00151 0.00763 0.01936 0.02636 -1.27839 D66 2.72422 0.00399 0.01382 0.03768 0.05167 2.77589 D67 0.69749 0.00324 0.01275 0.03957 0.05179 0.74928 D68 3.00386 -0.00066 -0.00302 0.01697 0.01342 3.01727 D69 0.74964 0.00183 0.00317 0.03528 0.03873 0.78837 D70 -1.27709 0.00108 0.00210 0.03717 0.03885 -1.23824 D71 0.32254 0.00115 0.00061 0.01524 0.01123 0.33377 D72 2.58083 -0.00077 -0.00034 -0.00334 -0.00868 2.57215 D73 -1.74354 0.00591 0.00778 0.03150 0.04392 -1.69962 D74 -0.17344 0.00159 0.00176 0.01861 0.02113 -0.15230 D75 1.98355 -0.00106 -0.01422 0.01114 -0.00121 1.98234 D76 -2.02795 -0.00516 -0.00585 -0.03615 -0.03921 -2.06716 D77 2.93230 0.00483 0.01258 0.07399 0.08587 3.01817 D78 -1.19390 0.00217 -0.00340 0.06652 0.06352 -1.13037 D79 1.07779 -0.00193 0.00497 0.01923 0.02552 1.10331 D80 0.15338 0.00256 0.00283 -0.00637 0.00065 0.15402 D81 2.30661 -0.00127 -0.00658 -0.01620 -0.01930 2.28731 D82 -2.02508 0.00175 0.00602 -0.00796 0.00193 -2.02314 D83 -2.05102 0.00010 0.00147 -0.02523 -0.02259 -2.07362 D84 0.10221 -0.00374 -0.00793 -0.03506 -0.04254 0.05967 D85 2.05371 -0.00071 0.00467 -0.02682 -0.02131 2.03240 D86 2.12912 0.00303 -0.00018 0.02820 0.02668 2.15579 D87 -2.00083 -0.00080 -0.00959 0.01837 0.00673 -1.99410 D88 -0.04933 0.00222 0.00301 0.02660 0.02796 -0.02137 D89 0.17154 -0.00441 -0.00924 -0.02475 -0.03224 0.13930 D90 2.19038 -0.00053 0.00306 0.00422 0.00873 2.19912 D91 -1.98336 -0.00452 -0.01008 -0.02948 -0.03786 -2.02123 D92 -1.93553 -0.00437 -0.01185 -0.03135 -0.04157 -1.97710 D93 0.08331 -0.00049 0.00046 -0.00237 -0.00059 0.08272 D94 2.19275 -0.00448 -0.01269 -0.03608 -0.04719 2.14556 D95 2.32135 0.00011 -0.00100 -0.00744 -0.00811 2.31325 D96 -1.94299 0.00399 0.01130 0.02153 0.03287 -1.91012 D97 0.16645 0.00000 -0.00184 -0.01217 -0.01373 0.15272 D98 -0.92082 0.00411 0.01801 0.03475 0.05721 -0.86361 D99 1.42155 -0.00718 -0.01864 -0.05227 -0.06824 1.35331 D100 -2.78404 -0.00599 -0.00686 -0.07074 -0.07608 -2.86012 D101 -2.90252 0.00309 0.01531 -0.00048 0.01723 -2.88528 D102 -0.56015 -0.00821 -0.02134 -0.08751 -0.10822 -0.66836 D103 1.51745 -0.00701 -0.00956 -0.10597 -0.11606 1.40139 D104 1.25122 0.00439 0.00875 0.04299 0.05441 1.30563 D105 -2.68959 -0.00690 -0.02790 -0.04404 -0.07104 -2.76063 D106 -0.61200 -0.00571 -0.01612 -0.06250 -0.07888 -0.69088 D107 -3.08882 -0.01300 -0.03761 -0.15195 -0.18657 3.00779 D108 1.56920 -0.01671 -0.03692 -0.15662 -0.19110 1.37809 D109 -0.81900 -0.00989 -0.03144 -0.10081 -0.12991 -0.94890 D110 0.97532 -0.00322 -0.01064 -0.07816 -0.08855 0.88677 D111 -0.64985 -0.00693 -0.00995 -0.08283 -0.09307 -0.74292 D112 -3.03804 -0.00011 -0.00447 -0.02703 -0.03188 -3.06992 D113 -1.10385 -0.00326 -0.01102 -0.08756 -0.09515 -1.19901 D114 -2.72902 -0.00697 -0.01033 -0.09223 -0.09968 -2.82870 D115 1.16597 -0.00015 -0.00485 -0.03642 -0.03848 1.12749 Item Value Threshold Converged? Maximum Force 0.046274 0.000450 NO RMS Force 0.006977 0.000300 NO Maximum Displacement 0.450268 0.001800 NO RMS Displacement 0.111898 0.001200 NO Predicted change in Energy=-4.682597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836210 -0.471938 0.388220 2 6 0 -0.596877 0.211790 -0.036442 3 6 0 -0.788157 1.470134 -0.911153 4 6 0 -1.771607 2.514754 -0.499336 5 6 0 -2.994367 1.863887 0.163165 6 6 0 -3.118078 0.315837 0.040231 7 1 0 -1.901665 -1.509956 -0.006781 8 1 0 -1.387330 3.340774 0.063790 9 1 0 -2.975724 2.072074 1.251009 10 1 0 -3.513071 0.065046 -0.955692 11 6 0 0.719706 0.254835 -0.083259 12 6 0 2.029119 -0.349548 0.225737 13 6 0 3.212684 0.657888 0.266689 14 6 0 2.962926 2.191425 0.199756 15 6 0 1.451489 2.544386 0.293169 16 6 0 0.814681 1.620051 -0.743889 17 1 0 1.974131 -0.961269 1.136201 18 1 0 3.748734 0.447707 1.211281 19 1 0 3.480043 2.606418 1.083711 20 1 0 1.122061 2.470785 1.307788 21 1 0 -1.838271 -0.667111 1.494030 22 1 0 -3.873568 0.010195 0.800135 23 1 0 -3.912034 2.335615 -0.226125 24 1 0 -2.122319 2.977500 -1.465630 25 1 0 -1.006363 1.081751 -1.919490 26 1 0 1.274904 1.735144 -1.712927 27 1 0 1.227865 3.592300 -0.036837 28 1 0 3.396285 2.622077 -0.710789 29 1 0 3.903518 0.391277 -0.541512 30 1 0 2.216325 -1.041819 -0.633664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477758 0.000000 3 C 2.560943 1.544389 0.000000 4 C 3.116449 2.626387 1.492648 0.000000 5 C 2.616879 2.918429 2.485269 1.535473 0.000000 6 C 1.544303 2.524512 2.768767 2.634265 1.557844 7 H 1.112561 2.160500 3.307375 4.056823 3.550450 8 H 3.852729 3.228840 2.192902 1.071023 2.184866 9 H 2.918029 3.282849 3.134122 2.170154 1.107743 10 H 2.215020 3.061167 3.066172 3.040070 2.180991 11 C 2.698740 1.318118 2.106184 3.389247 4.055134 12 C 3.870679 2.698091 3.541300 4.814092 5.489866 13 C 5.175191 3.847550 4.248974 5.373816 6.323973 14 C 5.491878 4.080066 3.978065 4.796777 5.966402 15 C 4.462758 3.121770 2.760511 3.319230 4.499513 16 C 3.561645 2.115698 1.618500 2.747578 3.923143 17 H 3.913773 3.059614 4.211130 5.365471 5.797782 18 H 5.719683 4.527339 5.112090 6.137839 6.969471 19 H 6.182438 4.859040 4.846458 5.485825 6.581546 20 H 4.272773 3.140822 3.094178 3.411884 4.315492 21 H 1.122904 2.157747 3.384592 3.755292 3.084430 22 H 2.133766 3.387803 3.818336 3.518477 2.148232 23 H 3.545252 3.941685 3.313144 2.165216 1.102808 24 H 3.926479 3.466801 2.087962 1.127322 2.157214 25 H 2.903122 2.114328 1.102361 2.157761 2.983513 26 H 4.354889 2.938498 2.229190 3.370730 4.665080 27 H 5.107568 3.841553 3.054891 3.220535 4.566690 28 H 6.177358 4.712703 4.344729 5.173330 6.494542 29 H 5.878266 4.532203 4.828289 6.059536 7.088439 30 H 4.218063 3.137246 3.926044 5.345172 6.019085 6 7 8 9 10 6 C 0.000000 7 H 2.194400 0.000000 8 H 3.485153 4.878432 0.000000 9 H 2.137900 3.945450 2.354162 0.000000 10 H 1.100354 2.444932 4.035903 3.030913 0.000000 11 C 3.840255 3.161000 3.739551 4.328837 4.325917 12 C 5.193341 4.105079 5.031584 5.653662 5.681860 13 C 6.344039 5.561555 5.329088 6.423799 6.861593 14 C 6.365681 6.116136 4.501580 6.032158 6.913398 15 C 5.090319 5.269848 2.957320 4.554201 5.688025 16 C 4.216920 4.209371 2.908967 4.307100 4.603514 17 H 5.363091 4.077899 5.563907 5.806497 5.961436 18 H 6.967199 6.102715 6.005475 6.917982 7.587886 19 H 7.061928 6.862689 5.027012 6.480003 7.715010 20 H 4.922325 5.168879 2.932824 4.117528 5.691693 21 H 2.172009 1.722452 4.279261 2.975902 3.056493 22 H 1.114287 2.617322 4.220940 2.293634 1.793293 23 H 2.186507 4.344894 2.732860 1.768631 2.418041 24 H 3.216148 4.723790 1.735310 2.988013 3.267509 25 H 2.981019 3.343197 3.030136 3.861500 2.871616 26 H 4.938248 4.851000 3.580818 5.192905 5.127117 27 H 5.443195 5.985639 2.629190 4.651859 5.980158 28 H 6.951238 6.755560 4.898926 6.689817 7.371403 29 H 7.046058 6.131947 6.087610 7.304941 7.435305 30 H 5.545559 4.191656 5.716634 6.340796 5.844214 11 12 13 14 15 11 C 0.000000 12 C 1.474897 0.000000 13 C 2.549481 1.554808 0.000000 14 C 2.976997 2.707252 1.555183 0.000000 15 C 2.432950 2.951789 2.580965 1.554911 0.000000 16 C 1.519627 2.508855 2.774426 2.414930 1.528203 17 H 2.130628 1.098259 2.216244 3.434258 3.643278 18 H 3.299704 2.136349 1.106246 2.163615 3.242889 19 H 3.809360 3.402798 2.129736 1.104992 2.178036 20 H 2.647137 3.154024 2.956550 2.166693 1.069295 21 H 3.143418 4.082417 5.364153 5.735666 4.751663 22 H 4.683845 5.941471 7.135758 7.201102 5.919068 23 H 5.079672 6.535409 7.336159 6.889647 5.392645 24 H 4.171446 5.582509 6.069908 5.408432 4.006627 25 H 2.652328 3.983060 4.770680 4.634418 3.616102 26 H 2.270545 2.945030 2.972263 2.591518 2.170362 27 H 3.376248 4.031019 3.555616 2.242512 1.121176 28 H 3.627906 3.402466 2.201638 1.096519 2.190023 29 H 3.219514 2.156585 1.096139 2.162111 3.368236 30 H 2.055268 1.119310 2.166188 3.421384 3.782176 16 17 18 19 20 16 C 0.000000 17 H 3.397393 0.000000 18 H 3.715608 2.267172 0.000000 19 H 3.378934 3.872844 2.179106 0.000000 20 H 2.242233 3.540404 3.316862 2.372485 0.000000 21 H 4.156627 3.840440 5.704156 6.258500 4.317945 22 H 5.191852 5.937362 7.645911 7.803614 5.591827 23 H 4.808528 6.882754 8.019831 7.512111 5.264340 24 H 3.315049 6.250147 6.930727 6.166304 4.298210 25 H 2.233384 4.732285 5.728410 5.609961 4.107910 26 H 1.078928 3.984607 4.040832 3.666462 3.112755 27 H 2.135511 4.761084 4.219128 2.701832 1.754140 28 H 2.769446 4.274841 2.923433 1.796522 3.044608 29 H 3.330428 2.892514 1.760518 2.779844 3.934560 30 H 3.010367 1.788174 2.823258 4.225636 4.159932 21 22 23 24 25 21 H 0.000000 22 H 2.254477 0.000000 23 H 4.034326 2.542098 0.000000 24 H 4.703558 4.123768 2.269684 0.000000 25 H 3.924629 4.094565 3.589232 2.246155 0.000000 26 H 5.074176 5.983117 5.429131 3.625704 2.381967 27 H 5.466930 6.289405 5.294681 3.693665 3.852144 28 H 6.563579 7.871187 7.329971 5.581317 4.818389 29 H 6.183184 7.901159 8.059948 6.622179 5.146115 30 H 4.594262 6.344235 7.009275 5.972515 4.067999 26 27 28 29 30 26 H 0.000000 27 H 2.502102 0.000000 28 H 2.508224 2.469330 0.000000 29 H 3.176130 4.202423 2.293994 0.000000 30 H 3.124518 4.775805 3.849986 2.215598 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879561 1.557482 -0.260704 2 6 0 -0.631811 0.854426 0.103440 3 6 0 -0.807683 -0.530034 0.764861 4 6 0 -1.736897 -1.527553 0.156983 5 6 0 -2.958452 -0.819404 -0.446347 6 6 0 -3.143186 0.686086 -0.091028 7 1 0 -1.997045 2.518838 0.286821 8 1 0 -1.302824 -2.243616 -0.510791 9 1 0 -2.893599 -0.855020 -1.551616 10 1 0 -3.582200 0.766500 0.914745 11 6 0 0.682975 0.845134 0.196649 12 6 0 1.979458 1.530239 0.038274 13 6 0 3.199911 0.578349 -0.109471 14 6 0 3.004395 -0.953857 -0.290334 15 6 0 1.511199 -1.334291 -0.498618 16 6 0 0.804502 -0.602710 0.641897 17 1 0 1.934386 2.274262 -0.768306 18 1 0 3.761057 0.949413 -0.987655 19 1 0 3.567430 -1.210068 -1.205951 20 1 0 1.215493 -1.113797 -1.502278 21 1 0 -1.849554 1.922275 -1.322278 22 1 0 -3.881952 1.082921 -0.824773 23 1 0 -3.871416 -1.373986 -0.172267 24 1 0 -2.104446 -2.145658 1.025147 25 1 0 -1.075631 -0.310265 1.811333 26 1 0 1.233972 -0.853052 1.599483 27 1 0 1.314625 -2.427181 -0.343744 28 1 0 3.420695 -1.507479 0.559696 29 1 0 3.851387 0.737008 0.757667 30 1 0 2.110521 2.085702 1.001154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0376475 0.6256395 0.5186384 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5847058617 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009416 0.000408 -0.000041 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.439410349020E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0010 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 0.004905704 -0.010168958 0.011689255 2 6 -0.047519707 -0.001300540 -0.003408710 3 6 0.033581432 -0.004622802 0.008209617 4 6 -0.017897366 -0.006324149 -0.024231186 5 6 -0.000091756 -0.009521852 0.010981264 6 6 0.001381335 0.010061320 0.006101220 7 1 0.001113733 0.003153727 -0.004574633 8 1 0.008486953 0.006289953 0.011635614 9 1 0.001059337 0.003457773 0.000601541 10 1 0.003272586 -0.002217170 -0.000410171 11 6 0.041204574 0.000535684 0.003020825 12 6 -0.006434609 -0.005833349 -0.008252569 13 6 -0.002316936 -0.002094548 0.006710413 14 6 -0.012430742 -0.008961749 0.014014220 15 6 0.012648834 0.014872031 -0.033863362 16 6 -0.036674343 0.010721935 0.004041618 17 1 0.002909493 -0.000209106 0.003289829 18 1 0.002286835 0.000850002 0.000782448 19 1 0.001435836 0.006389836 -0.002590731 20 1 -0.010228712 -0.006263646 0.011006060 21 1 0.003776272 0.004795956 -0.003524109 22 1 -0.002749255 -0.001042229 -0.005613542 23 1 -0.001197075 -0.001005406 -0.000300233 24 1 0.000157030 0.003407177 0.004991664 25 1 -0.001813399 0.005726528 -0.007841160 26 1 0.006758515 -0.002493041 -0.007611495 27 1 0.006580156 -0.003623506 0.005693123 28 1 0.001448441 0.000066531 -0.000628703 29 1 0.003125649 -0.000754978 -0.003781735 30 1 0.003221183 -0.003891423 0.003863628 ------------------------------------------------------------------- Cartesian Forces: Max 0.047519707 RMS 0.011320413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023940045 RMS 0.003863801 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.50D-02 DEPred=-4.68D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3029D+00 Trust test= 9.62D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00340 0.00740 0.00828 0.00914 Eigenvalues --- 0.01209 0.01403 0.02168 0.02304 0.02450 Eigenvalues --- 0.02664 0.03026 0.03451 0.03625 0.03795 Eigenvalues --- 0.03875 0.04000 0.04026 0.04327 0.04585 Eigenvalues --- 0.04894 0.05039 0.05362 0.05437 0.05712 Eigenvalues --- 0.05814 0.05899 0.06734 0.06960 0.07477 Eigenvalues --- 0.07902 0.08393 0.08635 0.08742 0.08909 Eigenvalues --- 0.09059 0.09241 0.09473 0.09791 0.10055 Eigenvalues --- 0.10103 0.10375 0.11140 0.11832 0.12200 Eigenvalues --- 0.12400 0.12750 0.13003 0.14462 0.16952 Eigenvalues --- 0.17814 0.18996 0.19511 0.20120 0.20205 Eigenvalues --- 0.20495 0.20700 0.21363 0.21977 0.22063 Eigenvalues --- 0.22549 0.24098 0.25327 0.26179 0.26530 Eigenvalues --- 0.26961 0.27326 0.28714 0.30222 0.32085 Eigenvalues --- 0.33666 0.35012 0.35221 0.35678 0.37872 Eigenvalues --- 0.40628 0.43782 0.44002 0.48455 0.51608 Eigenvalues --- 0.57825 0.62048 0.65675 0.69088 RFO step: Lambda=-1.91791495D-02 EMin= 2.82234002D-03 Quartic linear search produced a step of 0.52875. Iteration 1 RMS(Cart)= 0.11812130 RMS(Int)= 0.00673917 Iteration 2 RMS(Cart)= 0.00989780 RMS(Int)= 0.00227467 Iteration 3 RMS(Cart)= 0.00003024 RMS(Int)= 0.00227453 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00227453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79256 -0.00939 0.01977 -0.07590 -0.05557 2.73699 R2 2.91831 0.00030 0.00807 -0.00758 -0.00079 2.91752 R3 2.10244 -0.00138 0.01044 -0.00961 0.00083 2.10326 R4 2.12198 -0.00431 -0.00844 -0.01149 -0.01993 2.10205 R5 2.91847 0.00015 -0.04510 0.02114 -0.02150 2.89698 R6 2.49088 0.02394 -0.01812 0.05081 0.03226 2.52314 R7 2.82070 0.00652 -0.01697 0.03482 0.01807 2.83877 R8 3.05852 -0.01062 -0.07987 0.02275 -0.05696 3.00156 R9 2.08316 0.00551 -0.01519 0.02044 0.00525 2.08841 R10 2.90162 0.00623 -0.02054 0.02422 0.00289 2.90452 R11 2.02394 0.01401 0.01179 0.02355 0.03534 2.05928 R12 2.13033 -0.00293 -0.01314 -0.01291 -0.02605 2.10428 R13 2.94390 -0.00308 -0.00364 -0.02196 -0.02598 2.91792 R14 2.09333 0.00126 -0.00172 0.00374 0.00202 2.09535 R15 2.08400 0.00067 -0.00525 0.01148 0.00623 2.09023 R16 2.07937 -0.00030 0.00102 -0.00046 0.00056 2.07993 R17 2.10570 -0.00168 -0.00595 0.00093 -0.00502 2.10067 R18 2.78715 0.00401 -0.07180 0.07873 0.00724 2.79439 R19 2.87168 0.00606 -0.02215 0.03835 0.01922 2.89090 R20 2.93816 0.00168 0.00333 -0.01327 -0.01152 2.92665 R21 2.07541 0.00270 0.01416 -0.00041 0.01375 2.08916 R22 2.11519 -0.00002 0.01787 -0.01043 0.00744 2.12263 R23 2.93887 0.00452 -0.03472 0.02080 -0.01500 2.92387 R24 2.09050 0.00161 -0.00543 0.00634 0.00092 2.09142 R25 2.07140 0.00494 -0.00049 0.01174 0.01124 2.08265 R26 2.93836 -0.00579 0.02180 -0.03622 -0.01313 2.92523 R27 2.08813 0.00100 -0.00749 0.00502 -0.00247 2.08566 R28 2.07212 0.00112 -0.00749 0.00931 0.00183 2.07395 R29 2.88789 -0.00382 0.00307 -0.03312 -0.03257 2.85532 R30 2.02068 0.01403 0.02058 0.02146 0.04204 2.06271 R31 2.11872 -0.00637 -0.00929 -0.02692 -0.03621 2.08251 R32 2.03888 0.00945 -0.00293 0.02054 0.01760 2.05648 A1 1.97726 -0.00243 -0.03933 -0.00805 -0.04819 1.92907 A2 1.95950 -0.00136 0.00663 -0.02610 -0.02117 1.93833 A3 1.94438 -0.00087 -0.00464 -0.00835 -0.01149 1.93289 A4 1.92527 0.00073 -0.00028 -0.00082 -0.00433 1.92095 A5 1.88499 0.00253 0.03074 0.01586 0.04758 1.93256 A6 1.75927 0.00207 0.01608 0.03333 0.04766 1.80693 A7 2.02180 0.01032 0.05908 0.03617 0.09752 2.11932 A8 1.64786 -0.00392 0.00264 0.00171 0.00425 1.65211 A9 2.08928 -0.00732 -0.02628 -0.02724 -0.05396 2.03532 A10 1.46488 0.00638 0.00824 0.00726 0.01537 1.48025 A11 1.82919 0.00264 0.01030 0.03298 0.04463 1.87382 A12 2.16416 0.00002 0.01291 -0.00280 0.01163 2.17579 A13 1.94821 -0.00019 0.00347 -0.00970 -0.00662 1.94159 A14 1.89990 -0.00011 -0.00915 0.00911 -0.00152 1.89838 A15 1.92524 -0.00031 0.01103 -0.00003 0.00856 1.93380 A16 2.03579 -0.00163 -0.02303 -0.03021 -0.05592 1.97987 A17 1.82943 0.00217 0.03185 0.03140 0.06226 1.89169 A18 1.96686 -0.00176 -0.02533 -0.02199 -0.04892 1.91794 A19 1.87139 0.00222 0.01271 0.02250 0.03132 1.90271 A20 1.81906 0.00010 0.00313 0.00883 0.01475 1.83381 A21 2.03802 0.00188 0.01970 -0.01192 0.00767 2.04570 A22 1.90778 -0.00069 -0.00988 -0.00081 -0.01148 1.89631 A23 1.90607 -0.00155 -0.02107 0.00236 -0.01867 1.88739 A24 1.83961 -0.00004 0.00868 0.01616 0.02544 1.86505 A25 1.90829 0.00014 0.00091 -0.00563 -0.00497 1.90332 A26 1.85487 0.00019 0.00185 0.00132 0.00266 1.85753 A27 2.00778 -0.00144 -0.01690 0.00279 -0.01451 1.99327 A28 1.96671 -0.00164 -0.01282 -0.01863 -0.03121 1.93550 A29 1.84335 0.00124 0.01019 0.01763 0.02838 1.87173 A30 1.90330 0.00306 0.02015 0.00183 0.02181 1.92512 A31 1.84689 0.00009 0.01475 0.00608 0.02041 1.86729 A32 1.88740 -0.00135 -0.01443 -0.00835 -0.02311 1.86429 A33 1.67821 -0.00819 -0.01972 -0.01134 -0.03154 1.64667 A34 1.98639 0.00981 0.09104 0.03289 0.12585 2.11224 A35 1.99964 -0.00727 -0.03712 -0.01378 -0.05256 1.94708 A36 1.93636 0.00435 0.03883 -0.00262 0.03667 1.97303 A37 1.81427 0.00480 0.03946 0.02527 0.06182 1.87609 A38 1.95755 -0.00063 -0.01066 -0.01359 -0.02588 1.93167 A39 1.86884 0.00033 -0.02077 0.01668 -0.00404 1.86480 A40 1.87590 -0.00099 -0.00466 -0.00759 -0.01084 1.86506 A41 2.11244 -0.00038 0.00848 -0.01431 -0.00906 2.10338 A42 1.84237 0.00018 0.01169 0.01378 0.02911 1.87148 A43 1.87836 0.00154 0.01371 -0.00542 0.00661 1.88498 A44 1.87750 -0.00032 -0.01969 0.01089 -0.00866 1.86885 A45 1.88528 -0.00074 -0.01433 -0.00180 -0.01466 1.87062 A46 1.85247 -0.00028 0.00038 -0.00154 -0.00248 1.84999 A47 1.95774 0.00492 0.02461 0.03997 0.06511 2.02285 A48 1.83459 0.00008 0.00342 0.02466 0.03062 1.86521 A49 1.93858 -0.00054 -0.01207 -0.01690 -0.03305 1.90553 A50 1.89820 -0.00053 0.00649 -0.01551 -0.01477 1.88344 A51 1.92293 -0.00285 -0.00488 -0.01513 -0.01710 1.90583 A52 1.90904 -0.00104 -0.01690 -0.01676 -0.03370 1.87534 A53 1.79978 0.00415 0.02027 0.04510 0.06026 1.86003 A54 1.91861 -0.00223 -0.02562 0.00027 -0.02222 1.89640 A55 1.96965 0.00019 0.02209 -0.02252 -0.01024 1.95941 A56 2.06451 -0.00540 -0.05223 -0.05622 -0.11139 1.95313 A57 1.85717 0.00225 0.04551 0.02553 0.07375 1.93092 A58 1.85686 0.00116 -0.00134 0.00628 0.00828 1.86514 A59 1.47045 0.00583 0.01210 0.00626 0.01840 1.48885 A60 2.13984 -0.00270 -0.01390 -0.02144 -0.03381 2.10603 A61 1.91717 0.00194 0.02215 0.03386 0.05587 1.97304 A62 1.84878 -0.00337 -0.01182 -0.00431 -0.01959 1.82919 A63 2.10941 -0.00268 -0.02118 -0.01110 -0.03151 2.07790 A64 1.94682 0.00103 0.00753 -0.00550 0.00177 1.94859 A65 3.66966 0.00639 0.06173 0.03788 0.10176 3.77143 A66 3.66460 0.00162 0.07132 0.02154 0.09431 3.75891 A67 3.18340 -0.00190 -0.02168 -0.04336 -0.06481 3.11860 A68 3.11271 -0.00284 -0.03423 -0.04479 -0.07859 3.03412 D1 -0.14168 0.00054 0.00729 0.00820 0.01979 -0.12189 D2 2.05354 -0.00157 -0.02126 -0.02102 -0.03814 2.01540 D3 -2.27121 -0.00036 -0.00042 -0.00043 0.00098 -2.27023 D4 -0.63292 -0.00239 -0.00508 -0.03331 -0.03904 -0.67196 D5 1.56364 -0.00079 -0.00307 -0.04475 -0.04754 1.51610 D6 -2.66261 -0.00253 -0.02110 -0.05392 -0.07503 -2.73764 D7 -2.84631 0.00075 0.01912 0.00870 0.02691 -2.81940 D8 -0.64975 0.00235 0.02114 -0.00274 0.01842 -0.63133 D9 1.40718 0.00061 0.00310 -0.01191 -0.00907 1.39811 D10 1.52942 -0.00329 -0.01401 -0.03782 -0.05286 1.47656 D11 -2.55720 -0.00169 -0.01199 -0.04927 -0.06136 -2.61856 D12 -0.50027 -0.00343 -0.03003 -0.05844 -0.08885 -0.58912 D13 0.02258 -0.00150 -0.01275 -0.02322 -0.03450 -0.01192 D14 2.29533 -0.00170 -0.02139 -0.03198 -0.05515 2.24018 D15 -2.15893 -0.00187 -0.01262 -0.01399 -0.02936 -2.18829 D16 0.54499 0.00034 0.02497 0.01237 0.03488 0.57987 D17 2.61331 -0.00314 -0.03895 -0.07409 -0.11164 2.50167 D18 -1.80676 -0.00436 -0.04970 -0.09032 -0.14721 -1.95397 D19 2.86849 0.00201 0.04532 0.04327 0.08802 2.95652 D20 -1.34637 -0.00147 -0.01860 -0.04319 -0.05850 -1.40487 D21 0.51674 -0.00269 -0.02935 -0.05942 -0.09407 0.42267 D22 -1.65103 0.00339 0.05497 0.07046 0.12655 -1.52448 D23 0.41729 -0.00009 -0.00894 -0.01600 -0.01998 0.39731 D24 2.28040 -0.00131 -0.01970 -0.03223 -0.05554 2.22486 D25 0.83609 -0.00359 -0.02597 -0.02391 -0.05008 0.78601 D26 3.03390 -0.00163 -0.01253 -0.03036 -0.04196 2.99194 D27 -1.36532 -0.00026 -0.02046 -0.02002 -0.03982 -1.40514 D28 -2.34731 -0.00169 -0.00428 0.01945 0.01473 -2.33259 D29 -0.14951 0.00027 0.00915 0.01301 0.02285 -0.12666 D30 1.73446 0.00164 0.00122 0.02334 0.02499 1.75945 D31 0.15934 -0.00122 -0.01331 -0.01490 -0.02797 0.13137 D32 0.56547 0.00224 0.01113 0.02892 0.04269 0.60816 D33 2.77378 -0.00127 -0.01276 -0.02526 -0.03535 2.73843 D34 -1.58711 -0.00017 -0.00594 -0.02886 -0.03010 -1.61721 D35 -0.61971 0.00564 0.03956 0.04319 0.08065 -0.53906 D36 1.65326 0.00130 -0.00933 -0.01600 -0.02554 1.62772 D37 -2.62889 0.00204 0.00499 0.00029 0.00285 -2.62604 D38 -2.43080 0.00266 0.03934 0.05769 0.09550 -2.33530 D39 -0.15783 -0.00167 -0.00955 -0.00150 -0.01069 -0.16852 D40 1.84321 -0.00093 0.00477 0.01479 0.01770 1.86090 D41 1.52466 0.00307 0.03525 0.05824 0.09295 1.61761 D42 -2.48556 -0.00126 -0.01364 -0.00095 -0.01323 -2.49879 D43 -0.48452 -0.00052 0.00068 0.01534 0.01515 -0.46937 D44 0.12983 0.00071 -0.00809 -0.01045 -0.01935 0.11048 D45 -1.70709 0.00120 -0.00087 -0.00781 -0.00526 -1.71235 D46 2.23785 0.00013 -0.02486 -0.01674 -0.03919 2.19865 D47 2.25852 -0.00373 -0.03083 -0.03981 -0.07188 2.18665 D48 0.42160 -0.00323 -0.02361 -0.03717 -0.05778 0.36382 D49 -1.91664 -0.00430 -0.04760 -0.04610 -0.09172 -2.00836 D50 -1.67842 -0.00416 -0.02211 -0.04744 -0.07154 -1.74996 D51 2.76784 -0.00367 -0.01489 -0.04479 -0.05744 2.71040 D52 0.42960 -0.00473 -0.03888 -0.05373 -0.09138 0.33822 D53 -0.19646 -0.00065 -0.02239 -0.02676 -0.04987 -0.24633 D54 1.88866 0.00006 -0.00523 -0.01436 -0.02000 1.86865 D55 -2.37196 -0.00096 -0.02133 -0.01191 -0.03316 -2.40512 D56 -2.50552 0.00347 0.02418 0.03482 0.05746 -2.44806 D57 -0.42040 0.00417 0.04134 0.04723 0.08732 -0.33307 D58 1.60217 0.00316 0.02524 0.04968 0.07417 1.67634 D59 1.78610 0.00295 0.02578 0.02234 0.04792 1.83403 D60 -2.41196 0.00366 0.04295 0.03474 0.07779 -2.33417 D61 -0.38940 0.00264 0.02684 0.03719 0.06464 -0.32476 D62 0.84290 0.00163 0.01963 0.03796 0.05768 0.90058 D63 -1.38600 0.00239 0.03302 0.05955 0.09305 -1.29296 D64 2.87057 0.00243 0.03308 0.06520 0.09821 2.96878 D65 -1.27839 0.00136 0.01394 0.03426 0.04774 -1.23065 D66 2.77589 0.00212 0.02732 0.05584 0.08311 2.85900 D67 0.74928 0.00216 0.02739 0.06149 0.08827 0.83756 D68 3.01727 0.00109 0.00709 0.02714 0.03398 3.05125 D69 0.78837 0.00185 0.02048 0.04872 0.06935 0.85772 D70 -1.23824 0.00189 0.02054 0.05437 0.07451 -1.16373 D71 0.33377 0.00257 0.00594 0.02445 0.02837 0.36214 D72 2.57215 -0.00062 -0.00459 -0.00843 -0.01966 2.55249 D73 -1.69962 0.00280 0.02322 -0.00480 0.02284 -1.67679 D74 -0.15230 0.00067 0.01117 0.01438 0.02553 -0.12677 D75 1.98234 -0.00075 -0.00064 -0.00650 -0.00589 1.97645 D76 -2.06716 -0.00481 -0.02073 -0.02779 -0.04599 -2.11315 D77 3.01817 0.00351 0.04540 0.05917 0.10412 3.12229 D78 -1.13037 0.00209 0.03359 0.03829 0.07270 -1.05767 D79 1.10331 -0.00197 0.01349 0.01700 0.03260 1.13591 D80 0.15402 -0.00114 0.00034 -0.04181 -0.04025 0.11378 D81 2.28731 -0.00169 -0.01020 -0.02487 -0.03273 2.25458 D82 -2.02314 -0.00126 0.00102 -0.02260 -0.01863 -2.04177 D83 -2.07362 -0.00037 -0.01195 -0.01407 -0.02567 -2.09929 D84 0.05967 -0.00092 -0.02249 0.00287 -0.01816 0.04151 D85 2.03240 -0.00049 -0.01127 0.00514 -0.00406 2.02834 D86 2.15579 0.00098 0.01411 -0.00757 0.00374 2.15954 D87 -1.99410 0.00043 0.00356 0.00938 0.01126 -1.98284 D88 -0.02137 0.00087 0.01478 0.01164 0.02536 0.00399 D89 0.13930 -0.00265 -0.01705 0.00475 -0.00847 0.13083 D90 2.19912 -0.00067 0.00462 0.02197 0.03135 2.23047 D91 -2.02123 -0.00214 -0.02002 0.00774 -0.00818 -2.02941 D92 -1.97710 -0.00233 -0.02198 -0.01348 -0.03414 -2.01124 D93 0.08272 -0.00034 -0.00031 0.00374 0.00568 0.08840 D94 2.14556 -0.00182 -0.02495 -0.01049 -0.03385 2.11171 D95 2.31325 -0.00148 -0.00429 -0.01624 -0.02004 2.29320 D96 -1.91012 0.00051 0.01738 0.00098 0.01978 -1.89034 D97 0.15272 -0.00097 -0.00726 -0.01325 -0.01975 0.13297 D98 -0.86361 0.00164 0.03025 0.01391 0.05251 -0.81110 D99 1.35331 -0.00351 -0.03608 -0.02525 -0.05692 1.29640 D100 -2.86012 -0.00344 -0.04023 -0.03162 -0.06760 -2.92772 D101 -2.88528 -0.00095 0.00911 -0.02965 -0.01558 -2.90086 D102 -0.66836 -0.00611 -0.05722 -0.06882 -0.12500 -0.79336 D103 1.40139 -0.00604 -0.06136 -0.07518 -0.13569 1.26570 D104 1.30563 0.00237 0.02877 0.00958 0.04334 1.34898 D105 -2.76063 -0.00279 -0.03756 -0.02958 -0.06608 -2.82671 D106 -0.69088 -0.00272 -0.04171 -0.03595 -0.07676 -0.76764 D107 3.00779 -0.00528 -0.09865 -0.07645 -0.17454 2.83324 D108 1.37809 -0.00936 -0.10105 -0.07438 -0.17397 1.20413 D109 -0.94890 -0.00387 -0.06869 -0.05203 -0.11922 -1.06812 D110 0.88677 -0.00236 -0.04682 -0.07778 -0.12426 0.76251 D111 -0.74292 -0.00644 -0.04921 -0.07572 -0.12369 -0.86661 D112 -3.06992 -0.00095 -0.01686 -0.05336 -0.06894 -3.13886 D113 -1.19901 -0.00217 -0.05031 -0.06987 -0.11625 -1.31526 D114 -2.82870 -0.00625 -0.05271 -0.06780 -0.11568 -2.94438 D115 1.12749 -0.00077 -0.02035 -0.04545 -0.06093 1.06656 Item Value Threshold Converged? Maximum Force 0.023940 0.000450 NO RMS Force 0.003864 0.000300 NO Maximum Displacement 0.459471 0.001800 NO RMS Displacement 0.119455 0.001200 NO Predicted change in Energy=-1.979494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737367 -0.468335 0.364425 2 6 0 -0.606183 0.253452 -0.180713 3 6 0 -0.797044 1.517106 -1.027402 4 6 0 -1.782739 2.528162 -0.514751 5 6 0 -2.913313 1.840426 0.267043 6 6 0 -3.047296 0.309707 0.114794 7 1 0 -1.809794 -1.488655 -0.074290 8 1 0 -1.327262 3.305214 0.098626 9 1 0 -2.772567 2.045021 1.347686 10 1 0 -3.470973 0.059505 -0.869752 11 6 0 0.727518 0.288077 -0.233334 12 6 0 1.962788 -0.386067 0.220836 13 6 0 3.127384 0.619252 0.398502 14 6 0 2.881165 2.140054 0.255326 15 6 0 1.402573 2.575031 0.111256 16 6 0 0.781186 1.656536 -0.915034 17 1 0 1.817554 -0.981747 1.140771 18 1 0 3.553527 0.452464 1.406191 19 1 0 3.288489 2.617320 1.163306 20 1 0 0.916196 2.486607 1.084435 21 1 0 -1.595130 -0.661586 1.450593 22 1 0 -3.782250 -0.029372 0.876755 23 1 0 -3.869510 2.316854 -0.019604 24 1 0 -2.219473 3.066192 -1.386389 25 1 0 -1.053226 1.191924 -2.052078 26 1 0 1.270936 1.746087 -1.882711 27 1 0 1.305434 3.627634 -0.200239 28 1 0 3.453843 2.518988 -0.600785 29 1 0 3.922124 0.349514 -0.315802 30 1 0 2.272238 -1.103355 -0.586274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448354 0.000000 3 C 2.600647 1.533015 0.000000 4 C 3.123140 2.582668 1.502211 0.000000 5 C 2.592819 2.835811 2.501743 1.537004 0.000000 6 C 1.543884 2.459577 2.797509 2.630014 1.544096 7 H 1.113000 2.120128 3.311901 4.040985 3.523782 8 H 3.805063 3.148212 2.178623 1.089724 2.165531 9 H 2.890571 3.199835 3.134075 2.163760 1.108809 10 H 2.192532 2.952865 3.049484 3.011715 2.185170 11 C 2.646721 1.335188 2.113137 3.376177 3.989463 12 C 3.703854 2.677656 3.577268 4.802374 5.360576 13 C 4.984959 3.795896 4.270888 5.346707 6.164298 14 C 5.305322 3.988859 3.944957 4.742958 5.802232 15 C 4.380114 3.083841 2.693337 3.246582 4.380729 16 C 3.534855 2.105390 1.588357 2.737457 3.883355 17 H 3.674747 3.024324 4.216795 5.293611 5.577559 18 H 5.470531 4.456574 5.097382 6.039393 6.711491 19 H 5.951362 4.750024 4.764583 5.342394 6.314206 20 H 4.036273 2.984162 2.887037 3.137415 3.968730 21 H 1.112358 2.115767 3.394717 3.751302 3.065691 22 H 2.153304 3.359409 3.863789 3.532041 2.150103 23 H 3.528568 3.864310 3.330961 2.155095 1.106103 24 H 3.973746 3.459460 2.133504 1.113537 2.172039 25 H 3.010647 2.140697 1.105140 2.163584 3.042828 26 H 4.359264 2.940806 2.249562 3.436261 4.705134 27 H 5.133658 3.878114 3.091754 3.293109 4.605463 28 H 6.066663 4.668290 4.388144 5.237297 6.461752 29 H 5.758596 4.531340 4.913268 6.109956 7.020380 30 H 4.169414 3.207914 4.059791 5.443884 6.023615 6 7 8 9 10 6 C 0.000000 7 H 2.191179 0.000000 8 H 3.454249 4.821195 0.000000 9 H 2.146349 3.928844 2.288480 0.000000 10 H 1.100652 2.406050 4.008476 3.057299 0.000000 11 C 3.790894 3.101617 3.665438 4.223396 4.252600 12 C 5.059277 3.941469 4.946203 5.440916 5.560007 13 C 6.188940 5.389113 5.210393 6.143549 6.742411 14 C 6.206172 5.939805 4.369556 5.759077 6.778211 15 C 4.993299 5.183365 2.825832 4.386509 5.571508 16 C 4.187095 4.160800 2.862028 4.230837 4.542402 17 H 5.136851 3.858884 5.417930 5.502122 5.752819 18 H 6.727477 5.892791 5.802586 6.523735 7.394453 19 H 6.823974 6.662069 4.786638 6.090806 7.507734 20 H 4.624756 4.957457 2.583610 3.724415 5.381164 21 H 2.199217 1.747968 4.199413 2.953417 3.069652 22 H 1.111628 2.631459 4.213302 2.354643 1.776254 23 H 2.173187 4.327507 2.730175 1.773883 2.444832 24 H 3.246083 4.757738 1.748840 2.970500 3.297474 25 H 3.074078 3.416071 3.027643 3.904139 2.919892 26 H 4.969944 4.819217 3.620389 5.184086 5.133844 27 H 5.482166 5.991404 2.669151 4.640132 5.999488 28 H 6.903462 6.636586 4.895538 6.541358 7.353535 29 H 6.982823 6.024292 6.038541 7.103578 7.419492 30 H 5.548484 4.132018 5.732449 6.253201 5.866607 11 12 13 14 15 11 C 0.000000 12 C 1.478727 0.000000 13 C 2.503648 1.548715 0.000000 14 C 2.882153 2.688103 1.547243 0.000000 15 C 2.409274 3.015618 2.623463 1.547965 0.000000 16 C 1.529796 2.618895 2.882010 2.452233 1.510968 17 H 2.165362 1.105535 2.197685 3.414809 3.725960 18 H 3.271298 2.153753 1.106731 2.150470 3.287666 19 H 3.732900 3.415562 2.145496 1.103686 2.159925 20 H 2.570146 3.177014 2.974370 2.160700 1.091540 21 H 3.021947 3.774519 5.004956 5.414339 4.610394 22 H 4.655221 5.793352 6.956471 7.035175 5.852460 23 H 5.029343 6.432675 7.212018 6.758585 5.280023 24 H 4.210964 5.656198 6.145098 5.437782 3.950113 25 H 2.701078 4.092986 4.879631 4.658594 3.553020 26 H 2.267497 3.074029 3.149617 2.705411 2.163419 27 H 3.389354 4.088914 3.567682 2.214353 1.102015 28 H 3.541869 3.367143 2.171209 1.097487 2.172062 29 H 3.196261 2.160569 1.102089 2.148445 3.388723 30 H 2.108746 1.123249 2.160656 3.405699 3.843617 16 17 18 19 20 16 C 0.000000 17 H 3.501560 0.000000 18 H 3.811003 2.267380 0.000000 19 H 3.395463 3.888115 2.194502 0.000000 20 H 2.169130 3.584006 3.346159 2.377200 0.000000 21 H 4.076366 3.441642 5.267992 5.889269 4.043755 22 H 5.184375 5.686346 7.370624 7.555292 5.333730 23 H 4.781923 6.676072 7.785263 7.261302 4.914337 24 H 3.348621 6.250594 6.925142 6.086055 4.034019 25 H 2.207669 4.812536 5.807633 5.587570 3.923333 26 H 1.088244 4.108688 4.207203 3.756033 3.078664 27 H 2.161249 4.827728 4.209066 2.610075 1.761770 28 H 2.825893 4.238585 2.882431 1.774550 3.046419 29 H 3.454400 2.884974 1.764007 2.780682 3.945052 30 H 3.154095 1.790031 2.834112 4.235235 4.185445 21 22 23 24 25 21 H 0.000000 22 H 2.347868 0.000000 23 H 4.025592 2.513135 0.000000 24 H 4.725950 4.140846 2.269853 0.000000 25 H 3.999733 4.185355 3.650736 2.305678 0.000000 26 H 5.012200 6.025081 5.497375 3.764567 2.395311 27 H 5.434696 6.357526 5.341425 3.761268 3.863324 28 H 6.310018 7.812702 7.349159 5.753531 4.917420 29 H 5.880695 7.805327 8.041625 6.800420 5.336518 30 H 4.393236 6.320658 7.052660 6.180677 4.298325 26 27 28 29 30 26 H 0.000000 27 H 2.524306 0.000000 28 H 2.646845 2.450549 0.000000 29 H 3.381482 4.196009 2.237660 0.000000 30 H 3.286742 4.844171 3.810220 2.214974 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760374 1.583814 -0.215552 2 6 0 -0.630544 0.798211 0.236156 3 6 0 -0.817863 -0.600347 0.835389 4 6 0 -1.757871 -1.522107 0.111937 5 6 0 -2.877834 -0.727520 -0.578492 6 6 0 -3.057366 0.748118 -0.160766 7 1 0 -1.875092 2.507240 0.395098 8 1 0 -1.260710 -2.167422 -0.611872 9 1 0 -2.693662 -0.732099 -1.671889 10 1 0 -3.522001 0.809259 0.835130 11 6 0 0.700915 0.780820 0.334349 12 6 0 1.933282 1.549565 0.056974 13 6 0 3.129491 0.615432 -0.251242 14 6 0 2.918491 -0.910902 -0.391761 15 6 0 1.447697 -1.393529 -0.386154 16 6 0 0.766476 -0.686430 0.762313 17 1 0 1.805005 2.297682 -0.746812 18 1 0 3.586427 0.968633 -1.195335 19 1 0 3.370061 -1.209436 -1.353574 20 1 0 0.993844 -1.141460 -1.346330 21 1 0 -1.584991 1.971567 -1.243282 22 1 0 -3.773615 1.203959 -0.878340 23 1 0 -3.830687 -1.266274 -0.419494 24 1 0 -2.210808 -2.216248 0.855565 25 1 0 -1.118556 -0.469379 1.890739 26 1 0 1.223923 -0.938555 1.717012 27 1 0 1.367361 -2.486636 -0.271704 28 1 0 3.470345 -1.426014 0.404853 29 1 0 3.891123 0.768130 0.530551 30 1 0 2.195033 2.116309 0.990770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9577253 0.6509978 0.5383580 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3449811655 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012407 0.000407 0.005099 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.245747981787E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0006 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 -0.010277476 -0.012842225 0.006540569 2 6 -0.002058376 0.002195898 -0.005275148 3 6 0.014371772 -0.004021358 -0.002794918 4 6 -0.006929484 -0.001349950 -0.008239204 5 6 -0.002940235 -0.002458878 0.006173993 6 6 -0.001338860 0.002094288 0.006848804 7 1 -0.001017848 0.000647257 -0.001028577 8 1 0.005461369 0.003414992 0.004569862 9 1 0.000232960 0.001445533 0.000160048 10 1 0.001859599 -0.000028045 -0.001818085 11 6 0.018835344 -0.007311342 0.004956465 12 6 -0.002925354 0.002986559 -0.011472672 13 6 0.000728683 -0.000265227 0.005558189 14 6 -0.007675264 -0.000644632 0.005031661 15 6 0.011219734 0.005461204 -0.004992495 16 6 -0.013695212 0.001244145 -0.001912054 17 1 -0.001730896 0.001807409 -0.000906740 18 1 0.000989394 -0.000919504 0.000782972 19 1 0.001977760 0.003589313 0.000002918 20 1 -0.005856362 0.000367020 0.006289424 21 1 -0.000639705 0.002303498 0.000405467 22 1 -0.001687813 -0.000727718 -0.003050884 23 1 -0.001244776 -0.001151969 0.001015698 24 1 0.000526963 0.000896231 0.001433780 25 1 -0.002762995 0.004306365 -0.005177020 26 1 0.002288759 -0.002051949 -0.005016981 27 1 0.002903697 0.001379428 0.001010275 28 1 0.001859145 0.001366199 -0.002585483 29 1 0.002050399 -0.001401827 -0.001510233 30 1 -0.002524923 -0.000330714 0.005000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.018835344 RMS 0.004973735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016195879 RMS 0.002335081 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.94D-02 DEPred=-1.98D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 2.4000D+00 2.3993D+00 Trust test= 9.78D-01 RLast= 8.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00349 0.00732 0.00776 0.00935 Eigenvalues --- 0.01216 0.01391 0.02130 0.02234 0.02494 Eigenvalues --- 0.02710 0.02964 0.03339 0.03575 0.03859 Eigenvalues --- 0.03920 0.03989 0.04080 0.04160 0.04707 Eigenvalues --- 0.04883 0.05017 0.05308 0.05383 0.05656 Eigenvalues --- 0.05707 0.05877 0.06974 0.07315 0.07555 Eigenvalues --- 0.07897 0.08427 0.08646 0.08695 0.08866 Eigenvalues --- 0.09312 0.09344 0.09492 0.09614 0.09849 Eigenvalues --- 0.09984 0.10215 0.10900 0.11956 0.12114 Eigenvalues --- 0.12577 0.12926 0.13390 0.14507 0.17365 Eigenvalues --- 0.17797 0.18979 0.19441 0.20098 0.20255 Eigenvalues --- 0.20621 0.20737 0.21355 0.21851 0.22035 Eigenvalues --- 0.23170 0.24720 0.25344 0.26529 0.26888 Eigenvalues --- 0.26945 0.27269 0.28993 0.30586 0.32108 Eigenvalues --- 0.33667 0.34878 0.35237 0.35652 0.37872 Eigenvalues --- 0.40649 0.43788 0.43981 0.48409 0.51120 Eigenvalues --- 0.56476 0.61872 0.65066 0.66660 RFO step: Lambda=-9.55188338D-03 EMin= 2.84548660D-03 Quartic linear search produced a step of 0.33615. Iteration 1 RMS(Cart)= 0.08284088 RMS(Int)= 0.00323192 Iteration 2 RMS(Cart)= 0.00485652 RMS(Int)= 0.00101551 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00101549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73699 0.01620 -0.01868 0.09295 0.07410 2.81109 R2 2.91752 0.00106 -0.00027 0.00123 0.00034 2.91785 R3 2.10326 -0.00012 0.00028 -0.00037 -0.00009 2.10318 R4 2.10205 -0.00009 -0.00670 0.00210 -0.00460 2.09745 R5 2.89698 0.00332 -0.00723 0.01850 0.01225 2.90923 R6 2.52314 0.01072 0.01084 0.01861 0.02902 2.55216 R7 2.83877 0.00524 0.00608 0.02175 0.02842 2.86719 R8 3.00156 -0.00201 -0.01915 0.01024 -0.00869 2.99287 R9 2.08841 0.00417 0.00177 0.01238 0.01415 2.10256 R10 2.90452 0.00824 0.00097 0.02317 0.02419 2.92870 R11 2.05928 0.00729 0.01188 0.01450 0.02638 2.08566 R12 2.10428 -0.00090 -0.00876 -0.00711 -0.01587 2.08841 R13 2.91792 0.00092 -0.00873 -0.00061 -0.00979 2.90813 R14 2.09535 0.00045 0.00068 0.00135 0.00203 2.09737 R15 2.09023 0.00032 0.00209 0.00047 0.00256 2.09280 R16 2.07993 0.00092 0.00019 0.00358 0.00376 2.08369 R17 2.10067 -0.00075 -0.00169 -0.00316 -0.00485 2.09583 R18 2.79439 -0.00650 0.00243 -0.09634 -0.09369 2.70070 R19 2.89090 0.00517 0.00646 0.01783 0.02466 2.91555 R20 2.92665 0.00367 -0.00387 0.00911 0.00532 2.93196 R21 2.08916 -0.00150 0.00462 -0.00563 -0.00101 2.08815 R22 2.12263 -0.00408 0.00250 -0.01918 -0.01668 2.10595 R23 2.92387 0.00421 -0.00504 0.01252 0.00768 2.93155 R24 2.09142 0.00123 0.00031 0.00386 0.00417 2.09559 R25 2.08265 0.00280 0.00378 0.00774 0.01152 2.09416 R26 2.92523 -0.00246 -0.00441 -0.01264 -0.01660 2.90863 R27 2.08566 0.00228 -0.00083 0.00773 0.00690 2.09256 R28 2.07395 0.00346 0.00061 0.01453 0.01514 2.08909 R29 2.85532 0.00933 -0.01095 0.05346 0.04100 2.89631 R30 2.06271 0.00819 0.01413 0.01625 0.03038 2.09309 R31 2.08251 0.00078 -0.01217 0.00591 -0.00626 2.07624 R32 2.05648 0.00532 0.00592 0.01217 0.01809 2.07457 A1 1.92907 -0.00055 -0.01620 -0.00904 -0.02557 1.90350 A2 1.93833 0.00006 -0.00712 0.00526 -0.00212 1.93621 A3 1.93289 0.00114 -0.00386 0.00877 0.00462 1.93751 A4 1.92095 -0.00007 -0.00145 -0.00519 -0.00716 1.91379 A5 1.93256 -0.00133 0.01599 -0.01362 0.00157 1.93413 A6 1.80693 0.00082 0.01602 0.01511 0.03128 1.83821 A7 2.11932 0.00076 0.03278 -0.00325 0.03039 2.14971 A8 1.65211 -0.00300 0.00143 -0.00919 -0.00761 1.64449 A9 2.03532 -0.00373 -0.01814 -0.02055 -0.03889 1.99644 A10 1.48025 0.00350 0.00517 0.00973 0.01421 1.49447 A11 1.87382 0.00191 0.01500 0.02804 0.04323 1.91705 A12 2.17579 -0.00117 0.00391 -0.01711 -0.01324 2.16255 A13 1.94159 -0.00027 -0.00223 -0.00623 -0.00773 1.93386 A14 1.89838 0.00079 -0.00051 0.01574 0.01434 1.91271 A15 1.93380 0.00281 0.00288 0.01779 0.01991 1.95371 A16 1.97987 -0.00254 -0.01880 -0.02948 -0.04929 1.93058 A17 1.89169 -0.00018 0.02093 0.00665 0.02681 1.91850 A18 1.91794 -0.00040 -0.01644 -0.00479 -0.02218 1.89576 A19 1.90271 -0.00040 0.01053 0.00848 0.01720 1.91991 A20 1.83381 0.00062 0.00496 0.00192 0.00822 1.84203 A21 2.04570 0.00023 0.00258 -0.00565 -0.00339 2.04230 A22 1.89631 0.00013 -0.00386 0.00291 -0.00128 1.89503 A23 1.88739 0.00023 -0.00628 0.00656 0.00052 1.88791 A24 1.86505 0.00043 0.00855 0.01232 0.02133 1.88639 A25 1.90332 -0.00077 -0.00167 -0.01130 -0.01325 1.89007 A26 1.85753 -0.00030 0.00089 -0.00495 -0.00407 1.85346 A27 1.99327 0.00006 -0.00488 -0.00180 -0.00703 1.98624 A28 1.93550 -0.00044 -0.01049 -0.01482 -0.02561 1.90989 A29 1.87173 0.00022 0.00954 0.01639 0.02616 1.89789 A30 1.92512 0.00013 0.00733 -0.00910 -0.00232 1.92280 A31 1.86729 0.00039 0.00686 0.01469 0.02138 1.88867 A32 1.86429 -0.00036 -0.00777 -0.00340 -0.01094 1.85335 A33 1.64667 -0.00163 -0.01060 0.00755 -0.00331 1.64336 A34 2.11224 0.00046 0.04230 0.01272 0.05493 2.16717 A35 1.94708 0.00204 -0.01767 0.02842 0.00938 1.95646 A36 1.97303 -0.00203 0.01233 -0.04165 -0.02894 1.94409 A37 1.87609 -0.00146 0.02078 -0.00489 0.01492 1.89101 A38 1.93167 0.00045 -0.00870 -0.00116 -0.01074 1.92093 A39 1.86480 0.00122 -0.00136 0.03004 0.02813 1.89293 A40 1.86506 -0.00020 -0.00365 -0.00835 -0.01044 1.85461 A41 2.10338 -0.00065 -0.00305 -0.00721 -0.01134 2.09204 A42 1.87148 0.00026 0.00978 0.00618 0.01737 1.88885 A43 1.88498 -0.00054 0.00222 -0.01013 -0.00885 1.87613 A44 1.86885 0.00044 -0.00291 0.01356 0.01072 1.87957 A45 1.87062 0.00090 -0.00493 0.00264 -0.00189 1.86873 A46 1.84999 -0.00041 -0.00083 -0.00498 -0.00598 1.84401 A47 2.02285 0.00002 0.02189 0.00051 0.02194 2.04479 A48 1.86521 0.00165 0.01029 0.02299 0.03457 1.89978 A49 1.90553 -0.00031 -0.01111 -0.00852 -0.02098 1.88455 A50 1.88344 -0.00046 -0.00496 -0.00019 -0.00797 1.87547 A51 1.90583 -0.00004 -0.00575 -0.00350 -0.00791 1.89792 A52 1.87534 -0.00090 -0.01133 -0.01174 -0.02300 1.85235 A53 1.86003 0.00075 0.02025 0.01885 0.03608 1.89611 A54 1.89640 0.00053 -0.00747 0.00804 0.00294 1.89933 A55 1.95941 -0.00149 -0.00344 -0.02256 -0.02923 1.93017 A56 1.95313 -0.00134 -0.03744 -0.01009 -0.04807 1.90505 A57 1.93092 0.00168 0.02479 0.01279 0.04017 1.97109 A58 1.86514 -0.00020 0.00278 -0.00773 -0.00443 1.86071 A59 1.48885 0.00115 0.00619 -0.00390 0.00238 1.49122 A60 2.10603 0.00019 -0.01137 -0.00839 -0.01921 2.08682 A61 1.97304 0.00022 0.01878 0.00842 0.02738 2.00042 A62 1.82919 -0.00048 -0.00659 0.00925 0.00039 1.82958 A63 2.07790 -0.00077 -0.01059 -0.00781 -0.01746 2.06044 A64 1.94859 -0.00020 0.00060 0.00032 0.00099 1.94958 A65 3.77143 -0.00224 0.03421 -0.01244 0.02278 3.79420 A66 3.75891 -0.00117 0.03170 0.02028 0.05162 3.81053 A67 3.11860 -0.00178 -0.02178 -0.03944 -0.06185 3.05674 A68 3.03412 -0.00113 -0.02642 -0.02293 -0.04983 2.98429 D1 -0.12189 -0.00084 0.00665 -0.00426 0.00290 -0.11900 D2 2.01540 -0.00127 -0.01282 -0.01352 -0.02471 1.99069 D3 -2.27023 0.00044 0.00033 0.01331 0.01532 -2.25491 D4 -0.67196 -0.00049 -0.01312 -0.01767 -0.02983 -0.70179 D5 1.51610 -0.00062 -0.01598 -0.04355 -0.05852 1.45758 D6 -2.73764 -0.00116 -0.02522 -0.04605 -0.07060 -2.80824 D7 -2.81940 -0.00014 0.00905 -0.01465 -0.00574 -2.82513 D8 -0.63133 -0.00028 0.00619 -0.04052 -0.03442 -0.66575 D9 1.39811 -0.00081 -0.00305 -0.04302 -0.04650 1.35161 D10 1.47656 -0.00034 -0.01777 -0.02223 -0.04041 1.43616 D11 -2.61856 -0.00047 -0.02063 -0.04811 -0.06910 -2.68765 D12 -0.58912 -0.00101 -0.02987 -0.05061 -0.08117 -0.67029 D13 -0.01192 -0.00215 -0.01160 -0.03943 -0.05226 -0.06418 D14 2.24018 -0.00201 -0.01854 -0.03207 -0.05204 2.18815 D15 -2.18829 -0.00029 -0.00987 -0.00785 -0.01898 -2.20727 D16 0.57987 0.00120 0.01173 0.02128 0.03351 0.61338 D17 2.50167 -0.00175 -0.03753 -0.06692 -0.10151 2.40015 D18 -1.95397 -0.00278 -0.04948 -0.09580 -0.14587 -2.09984 D19 2.95652 0.00235 0.02959 0.06520 0.09429 3.05081 D20 -1.40487 -0.00060 -0.01966 -0.02300 -0.04074 -1.44561 D21 0.42267 -0.00162 -0.03162 -0.05189 -0.08509 0.33758 D22 -1.52448 0.00302 0.04254 0.07663 0.11793 -1.40655 D23 0.39731 0.00006 -0.00671 -0.01157 -0.01710 0.38022 D24 2.22486 -0.00096 -0.01867 -0.04045 -0.06145 2.16341 D25 0.78601 -0.00136 -0.01683 -0.00248 -0.01907 0.76694 D26 2.99194 -0.00171 -0.01410 -0.02198 -0.03600 2.95594 D27 -1.40514 0.00017 -0.01338 -0.00239 -0.01512 -1.42025 D28 -2.33259 0.00042 0.00495 0.03696 0.04278 -2.28981 D29 -0.12666 0.00007 0.00768 0.01746 0.02586 -0.10080 D30 1.75945 0.00195 0.00840 0.03705 0.04674 1.80619 D31 0.13137 -0.00037 -0.00940 -0.01829 -0.02792 0.10345 D32 0.60816 0.00149 0.01435 0.02431 0.04069 0.64885 D33 2.73843 0.00059 -0.01188 -0.01535 -0.02677 2.71166 D34 -1.61721 -0.00107 -0.01012 -0.05002 -0.05937 -1.67658 D35 -0.53906 0.00110 0.02711 0.00960 0.03642 -0.50264 D36 1.62772 0.00085 -0.00858 -0.00504 -0.01358 1.61414 D37 -2.62604 0.00002 0.00096 -0.01559 -0.01573 -2.64177 D38 -2.33530 0.00010 0.03210 0.02453 0.05661 -2.27869 D39 -0.16852 -0.00015 -0.00359 0.00989 0.00661 -0.16191 D40 1.86090 -0.00098 0.00595 -0.00067 0.00447 1.86537 D41 1.61761 0.00052 0.03125 0.02637 0.05807 1.67568 D42 -2.49879 0.00027 -0.00445 0.01173 0.00806 -2.49073 D43 -0.46937 -0.00056 0.00509 0.00117 0.00592 -0.46345 D44 0.11048 0.00023 -0.00650 -0.01496 -0.02224 0.08824 D45 -1.71235 0.00010 -0.00177 -0.02286 -0.02279 -1.73514 D46 2.19865 -0.00008 -0.01318 -0.02401 -0.03619 2.16247 D47 2.18665 -0.00216 -0.02416 -0.03816 -0.06359 2.12306 D48 0.36382 -0.00229 -0.01942 -0.04606 -0.06414 0.29967 D49 -2.00836 -0.00247 -0.03083 -0.04721 -0.07754 -2.08590 D50 -1.74996 -0.00294 -0.02405 -0.04786 -0.07320 -1.82316 D51 2.71040 -0.00308 -0.01931 -0.05577 -0.07375 2.63664 D52 0.33822 -0.00325 -0.03072 -0.05691 -0.08715 0.25107 D53 -0.24633 -0.00079 -0.01676 -0.02382 -0.04136 -0.28769 D54 1.86865 0.00005 -0.00672 -0.00910 -0.01642 1.85224 D55 -2.40512 -0.00012 -0.01115 -0.00996 -0.02160 -2.42672 D56 -2.44806 0.00075 0.01931 0.00489 0.02362 -2.42444 D57 -0.33307 0.00159 0.02935 0.01961 0.04856 -0.28451 D58 1.67634 0.00142 0.02493 0.01875 0.04338 1.71972 D59 1.83403 0.00045 0.01611 0.00049 0.01661 1.85063 D60 -2.33417 0.00128 0.02615 0.01521 0.04155 -2.29263 D61 -0.32476 0.00112 0.02173 0.01435 0.03637 -0.28839 D62 0.90058 0.00112 0.01939 0.03514 0.05396 0.95454 D63 -1.29296 0.00156 0.03128 0.06391 0.09513 -1.19783 D64 2.96878 0.00170 0.03301 0.06445 0.09736 3.06614 D65 -1.23065 0.00045 0.01605 0.02533 0.04081 -1.18985 D66 2.85900 0.00089 0.02794 0.05410 0.08198 2.94098 D67 0.83756 0.00102 0.02967 0.05464 0.08420 0.92176 D68 3.05125 0.00096 0.01142 0.03027 0.04120 3.09245 D69 0.85772 0.00140 0.02331 0.05904 0.08237 0.94008 D70 -1.16373 0.00154 0.02505 0.05958 0.08459 -1.07913 D71 0.36214 0.00055 0.00954 0.01980 0.02774 0.38987 D72 2.55249 0.00119 -0.00661 0.00826 -0.00153 2.55096 D73 -1.67679 -0.00117 0.00768 -0.02930 -0.02154 -1.69833 D74 -0.12677 0.00010 0.00858 0.01713 0.02618 -0.10060 D75 1.97645 0.00056 -0.00198 0.00799 0.00691 1.98336 D76 -2.11315 -0.00068 -0.01546 0.01085 -0.00384 -2.11699 D77 3.12229 0.00124 0.03500 0.04005 0.07600 -3.08489 D78 -1.05767 0.00170 0.02444 0.03092 0.05674 -1.00093 D79 1.13591 0.00045 0.01096 0.03377 0.04599 1.18190 D80 0.11378 -0.00011 -0.01353 -0.03239 -0.04579 0.06799 D81 2.25458 0.00025 -0.01100 -0.01351 -0.02386 2.23072 D82 -2.04177 -0.00036 -0.00626 -0.02112 -0.02661 -2.06838 D83 -2.09929 0.00065 -0.00863 0.00171 -0.00671 -2.10600 D84 0.04151 0.00101 -0.00610 0.02059 0.01522 0.05673 D85 2.02834 0.00040 -0.00136 0.01298 0.01247 2.04082 D86 2.15954 -0.00003 0.00126 -0.00481 -0.00447 2.15507 D87 -1.98284 0.00032 0.00378 0.01408 0.01746 -1.96538 D88 0.00399 -0.00028 0.00853 0.00646 0.01471 0.01870 D89 0.13083 0.00014 -0.00285 0.01471 0.01320 0.14403 D90 2.23047 0.00077 0.01054 0.03179 0.04460 2.27507 D91 -2.02941 0.00044 -0.00275 0.02598 0.02490 -2.00450 D92 -2.01124 -0.00013 -0.01148 -0.00062 -0.01192 -2.02316 D93 0.08840 0.00050 0.00191 0.01646 0.01948 0.10788 D94 2.11171 0.00017 -0.01138 0.01064 -0.00022 2.11149 D95 2.29320 -0.00029 -0.00674 -0.00251 -0.00919 2.28401 D96 -1.89034 0.00035 0.00665 0.01457 0.02220 -1.86814 D97 0.13297 0.00002 -0.00664 0.00876 0.00251 0.13548 D98 -0.81110 0.00139 0.01765 0.03337 0.05411 -0.75699 D99 1.29640 0.00051 -0.01913 0.03652 0.01894 1.31534 D100 -2.92772 -0.00029 -0.02272 0.01861 -0.00177 -2.92949 D101 -2.90086 -0.00040 -0.00524 0.00358 0.00030 -2.90056 D102 -0.79336 -0.00128 -0.04202 0.00673 -0.03486 -0.82823 D103 1.26570 -0.00208 -0.04561 -0.01118 -0.05558 1.21012 D104 1.34898 0.00094 0.01457 0.01949 0.03571 1.38468 D105 -2.82671 0.00006 -0.02221 0.02264 0.00054 -2.82617 D106 -0.76764 -0.00073 -0.02580 0.00473 -0.02017 -0.78782 D107 2.83324 -0.00082 -0.05867 -0.05628 -0.11563 2.71762 D108 1.20413 -0.00197 -0.05848 -0.05473 -0.11297 1.09116 D109 -1.06812 -0.00049 -0.04007 -0.05187 -0.09177 -1.15989 D110 0.76251 -0.00118 -0.04177 -0.07211 -0.11362 0.64889 D111 -0.86661 -0.00233 -0.04158 -0.07056 -0.11096 -0.97757 D112 -3.13886 -0.00085 -0.02317 -0.06770 -0.08976 3.05457 D113 -1.31526 -0.00117 -0.03908 -0.06432 -0.10223 -1.41749 D114 -2.94438 -0.00231 -0.03889 -0.06277 -0.09958 -3.04396 D115 1.06656 -0.00084 -0.02048 -0.05991 -0.07838 0.98818 Item Value Threshold Converged? Maximum Force 0.016196 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.336224 0.001800 NO RMS Displacement 0.083857 0.001200 NO Predicted change in Energy=-7.212927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719765 -0.511978 0.346142 2 6 0 -0.594046 0.234033 -0.277617 3 6 0 -0.790343 1.515283 -1.108231 4 6 0 -1.762883 2.510792 -0.503928 5 6 0 -2.844975 1.812712 0.358421 6 6 0 -3.022644 0.296462 0.164323 7 1 0 -1.835482 -1.517452 -0.116777 8 1 0 -1.228458 3.242765 0.125934 9 1 0 -2.618338 1.998755 1.428870 10 1 0 -3.447770 0.087900 -0.831465 11 6 0 0.754456 0.288247 -0.328372 12 6 0 1.908955 -0.370170 0.197063 13 6 0 3.063863 0.623132 0.491641 14 6 0 2.842453 2.145788 0.294023 15 6 0 1.407039 2.614025 -0.005018 16 6 0 0.784821 1.661153 -1.031632 17 1 0 1.664379 -0.947670 1.106847 18 1 0 3.399887 0.464260 1.536432 19 1 0 3.182693 2.677807 1.203631 20 1 0 0.816284 2.575676 0.931118 21 1 0 -1.522081 -0.705014 1.421123 22 1 0 -3.770204 -0.062061 0.900962 23 1 0 -3.816621 2.304983 0.158318 24 1 0 -2.241713 3.103040 -1.304738 25 1 0 -1.090394 1.250058 -2.146289 26 1 0 1.285500 1.731130 -2.006117 27 1 0 1.403406 3.661676 -0.336012 28 1 0 3.504054 2.483337 -0.524804 29 1 0 3.922831 0.333856 -0.145984 30 1 0 2.263923 -1.110515 -0.556478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487566 0.000000 3 C 2.662482 1.539497 0.000000 4 C 3.140321 2.569247 1.517252 0.000000 5 C 2.582717 2.821959 2.541858 1.549802 0.000000 6 C 1.544062 2.469271 2.843956 2.633784 1.538914 7 H 1.112953 2.152843 3.357495 4.047457 3.512105 8 H 3.793148 3.101259 2.167788 1.103685 2.170767 9 H 2.878109 3.181839 3.164204 2.174786 1.109881 10 H 2.175457 2.910643 3.029181 2.969265 2.180405 11 C 2.686466 1.350545 2.121367 3.362665 3.968825 12 C 3.634548 2.618281 3.541883 4.719505 5.233627 13 C 4.918612 3.758119 4.267368 5.277489 6.028865 14 C 5.280177 3.973802 3.944751 4.688184 5.697536 15 C 4.435325 3.121380 2.693102 3.210603 4.342098 16 C 3.590781 2.122848 1.583757 2.736997 3.889811 17 H 3.495845 2.900629 4.122907 5.128516 5.339862 18 H 5.346089 4.392639 5.065266 5.916549 6.496486 19 H 5.911354 4.736020 4.741433 5.234727 6.147808 20 H 4.038236 2.988873 2.804395 2.952231 3.783505 21 H 1.109921 2.151459 3.444240 3.755691 3.036169 22 H 2.171301 3.400691 3.924849 3.552834 2.159901 23 H 3.516724 3.855368 3.374334 2.167664 1.107460 24 H 4.008265 3.464244 2.160107 1.105139 2.189742 25 H 3.116583 2.184171 1.112627 2.176933 3.109454 26 H 4.426768 2.960017 2.271984 3.486700 4.760096 27 H 5.257273 3.967614 3.164784 3.373145 4.685044 28 H 6.084303 4.681334 4.440649 5.267049 6.445152 29 H 5.726824 4.519896 4.953352 6.098730 6.945835 30 H 4.128286 3.170735 4.065438 5.415884 5.956772 6 7 8 9 10 6 C 0.000000 7 H 2.186014 0.000000 8 H 3.449824 4.804899 0.000000 9 H 2.158783 3.919898 2.275295 0.000000 10 H 1.102644 2.384829 3.974309 3.073831 0.000000 11 C 3.809108 3.164348 3.587132 4.170068 4.236973 12 C 4.976559 3.928811 4.785574 5.255999 5.473774 13 C 6.104050 5.381065 5.041849 5.920992 6.666217 14 C 6.151114 5.955767 4.219470 5.579403 6.713310 15 C 5.002187 5.253145 2.712620 4.317204 5.534753 16 C 4.217758 4.219772 2.809759 4.213019 4.519958 17 H 4.940082 3.751125 5.185600 5.208338 5.564488 18 H 6.569608 5.836897 5.579531 6.211704 7.255273 19 H 6.727345 6.672762 4.575900 5.844981 7.403531 20 H 4.529919 4.988351 2.296584 3.518128 5.241935 21 H 2.198679 1.767318 4.165176 2.917568 3.067759 22 H 1.109063 2.626234 4.240639 2.419182 1.768546 23 H 2.159766 4.314116 2.753012 1.773121 2.455845 24 H 3.262649 4.788029 1.758702 2.972188 3.281711 25 H 3.159408 3.511863 3.025383 3.959408 2.938808 26 H 5.032811 4.885019 3.626385 5.206794 5.146247 27 H 5.582555 6.112432 2.704734 4.696225 6.045763 28 H 6.917739 6.684567 4.837030 6.444792 7.359349 29 H 6.952504 6.048665 5.922117 6.931013 7.406492 30 H 5.517874 4.142953 5.622585 6.119284 5.842539 11 12 13 14 15 11 C 0.000000 12 C 1.429148 0.000000 13 C 2.473446 1.551528 0.000000 14 C 2.863140 2.685306 1.551308 0.000000 15 C 2.437143 3.032850 2.637307 1.539183 0.000000 16 C 1.542844 2.626717 2.931191 2.495212 1.532663 17 H 2.101263 1.105001 2.191906 3.408522 3.740072 18 H 3.241417 2.170959 1.108936 2.163758 3.311948 19 H 3.735421 3.453369 2.177783 1.107337 2.148918 20 H 2.611986 3.226573 3.009515 2.167038 1.107616 21 H 3.038078 3.658203 4.864031 5.333534 4.650768 22 H 4.701757 5.730902 6.880516 6.997871 5.897972 23 H 5.019843 6.319823 7.090895 6.662359 5.235342 24 H 4.225326 5.616640 6.125852 5.414898 3.904075 25 H 2.762856 4.136730 4.960803 4.714313 3.561266 26 H 2.275686 3.107758 3.260219 2.808325 2.190587 27 H 3.435290 4.098235 3.560179 2.183052 1.098700 28 H 3.523818 3.347826 2.165015 1.105501 2.164423 29 H 3.173948 2.160794 1.108184 2.154976 3.398271 30 H 2.070522 1.114423 2.178071 3.414903 3.861419 16 17 18 19 20 16 C 0.000000 17 H 3.486068 0.000000 18 H 3.855655 2.278174 0.000000 19 H 3.432168 3.931759 2.248938 0.000000 20 H 2.165578 3.628238 3.391089 2.384236 0.000000 21 H 4.115404 3.211103 5.060264 5.798765 4.058446 22 H 5.239526 5.510117 7.217412 7.479388 5.290977 23 H 4.796224 6.443665 7.573998 7.086753 4.704711 24 H 3.363559 6.122218 6.845660 5.991404 3.824724 25 H 2.219886 4.796006 5.860250 5.614241 3.855272 26 H 1.097815 4.124325 4.315697 3.846820 3.092050 27 H 2.206496 4.836943 4.208973 2.550365 1.769103 28 H 2.885669 4.221196 2.887251 1.768779 3.058160 29 H 3.520397 2.883140 1.766635 2.804171 3.979515 30 H 3.177367 1.775562 2.854926 4.277091 4.230438 21 22 23 24 25 21 H 0.000000 22 H 2.395414 0.000000 23 H 3.989946 2.481244 0.000000 24 H 4.738087 4.149610 2.292981 0.000000 25 H 4.090854 4.264830 3.722417 2.338222 0.000000 26 H 5.056014 6.101375 5.571869 3.849065 2.428158 27 H 5.542019 6.493270 5.416055 3.812793 3.913060 28 H 6.262128 7.837518 7.354641 5.831481 5.025848 29 H 5.760394 7.774035 7.992312 6.856580 5.474767 30 H 4.290591 6.295560 7.010676 6.214073 4.399006 26 27 28 29 30 26 H 0.000000 27 H 2.555418 0.000000 28 H 2.771657 2.415957 0.000000 29 H 3.516814 4.178277 2.222419 0.000000 30 H 3.336721 4.854163 3.801934 2.237562 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770649 1.598423 -0.184647 2 6 0 -0.634822 0.786973 0.329452 3 6 0 -0.803639 -0.634523 0.895934 4 6 0 -1.715656 -1.530349 0.078758 5 6 0 -2.798673 -0.719186 -0.676871 6 6 0 -3.044213 0.725705 -0.207558 7 1 0 -1.941564 2.493280 0.454635 8 1 0 -1.132707 -2.110730 -0.657074 9 1 0 -2.532067 -0.690953 -1.753885 10 1 0 -3.507696 0.726875 0.792945 11 6 0 0.712594 0.770685 0.419881 12 6 0 1.854600 1.556226 0.071728 13 6 0 3.057719 0.677253 -0.360885 14 6 0 2.893020 -0.861968 -0.462021 15 6 0 1.469568 -1.427661 -0.310824 16 6 0 0.777785 -0.708780 0.852663 17 1 0 1.614397 2.286963 -0.721591 18 1 0 3.418640 1.042844 -1.343645 19 1 0 3.282366 -1.199803 -1.442058 20 1 0 0.906553 -1.232916 -1.244581 21 1 0 -1.548367 1.998488 -1.195817 22 1 0 -3.783041 1.191383 -0.891149 23 1 0 -3.754961 -1.273699 -0.609815 24 1 0 -2.193986 -2.279858 0.735087 25 1 0 -1.145823 -0.581451 1.953304 26 1 0 1.250970 -0.944939 1.814703 27 1 0 1.498815 -2.518557 -0.183411 28 1 0 3.542636 -1.325616 0.302938 29 1 0 3.884260 0.869847 0.351722 30 1 0 2.155769 2.152062 0.964037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8830271 0.6623437 0.5490444 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2656951502 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005164 -0.000208 -0.006253 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.203694209413E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0005 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 0.007965546 0.003831313 -0.006972961 2 6 -0.004059976 -0.003195148 0.001430988 3 6 0.002139027 -0.006241652 -0.002495129 4 6 0.000285410 -0.004227631 0.002008253 5 6 0.000387208 0.002100768 0.000643235 6 6 0.001852026 -0.000187029 0.002772632 7 1 0.000945853 0.002080483 0.000555719 8 1 0.000928385 0.001054276 0.000587999 9 1 0.000465473 0.000037362 -0.001242052 10 1 0.000458730 0.000817087 -0.001903089 11 6 -0.033889027 0.016112592 -0.009122065 12 6 0.025682891 -0.008747208 0.005445602 13 6 0.002750768 0.001878182 0.003145129 14 6 -0.001495703 -0.002303107 -0.000205146 15 6 -0.001100861 -0.005846665 -0.002416926 16 6 -0.003012102 0.002845381 0.006902578 17 1 0.000414529 -0.001521442 0.002455978 18 1 -0.001095660 -0.000446796 -0.000858460 19 1 0.001498842 -0.000809714 -0.000066389 20 1 -0.001258418 0.001565564 0.000706209 21 1 0.000828398 0.002045261 -0.001435239 22 1 -0.000137899 -0.000276737 -0.001270581 23 1 -0.000030467 0.000000217 0.000854889 24 1 -0.000279326 -0.000402920 -0.000213829 25 1 -0.000749326 0.003362412 0.001173734 26 1 -0.001512512 -0.001487388 0.000555774 27 1 -0.000419288 0.000423295 -0.002233040 28 1 0.000288723 0.000453746 -0.000788175 29 1 0.000236233 -0.000243004 0.000541129 30 1 0.001912522 -0.002671497 0.001443232 ------------------------------------------------------------------- Cartesian Forces: Max 0.033889027 RMS 0.005491930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030134640 RMS 0.002635352 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.21D-03 DEPred=-7.21D-03 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 4.0351D+00 1.9153D+00 Trust test= 5.83D-01 RLast= 6.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00351 0.00676 0.00768 0.00927 Eigenvalues --- 0.01150 0.01383 0.02105 0.02274 0.02486 Eigenvalues --- 0.02726 0.02923 0.03266 0.03514 0.03851 Eigenvalues --- 0.03870 0.04016 0.04099 0.04155 0.04809 Eigenvalues --- 0.04909 0.05083 0.05306 0.05420 0.05677 Eigenvalues --- 0.05684 0.05943 0.07118 0.07589 0.07689 Eigenvalues --- 0.07895 0.08303 0.08523 0.08759 0.08817 Eigenvalues --- 0.09256 0.09447 0.09539 0.09597 0.09808 Eigenvalues --- 0.09889 0.10120 0.11316 0.11956 0.12176 Eigenvalues --- 0.12598 0.12928 0.14399 0.16776 0.17222 Eigenvalues --- 0.17864 0.18902 0.19428 0.19897 0.20226 Eigenvalues --- 0.20579 0.20824 0.21688 0.21730 0.22033 Eigenvalues --- 0.23633 0.25312 0.25887 0.26519 0.26893 Eigenvalues --- 0.27220 0.28268 0.29989 0.32076 0.33662 Eigenvalues --- 0.34225 0.34910 0.35625 0.37048 0.37872 Eigenvalues --- 0.41080 0.43885 0.44484 0.48488 0.50652 Eigenvalues --- 0.55512 0.61766 0.65187 0.66828 RFO step: Lambda=-5.65838523D-03 EMin= 2.85738491D-03 Quartic linear search produced a step of -0.21592. Iteration 1 RMS(Cart)= 0.04391619 RMS(Int)= 0.00081217 Iteration 2 RMS(Cart)= 0.00119603 RMS(Int)= 0.00013620 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81109 -0.01331 -0.01600 0.01040 -0.00546 2.80563 R2 2.91785 -0.00082 -0.00007 -0.00194 -0.00197 2.91588 R3 2.10318 -0.00221 0.00002 -0.00334 -0.00333 2.09985 R4 2.09745 -0.00160 0.00099 -0.00571 -0.00471 2.09274 R5 2.90923 -0.00335 -0.00265 -0.01078 -0.01332 2.89591 R6 2.55216 -0.00622 -0.00627 -0.00340 -0.00973 2.54243 R7 2.86719 -0.00265 -0.00614 0.00117 -0.00501 2.86218 R8 2.99287 -0.00481 0.00188 -0.03726 -0.03529 2.95757 R9 2.10256 -0.00169 -0.00306 -0.00232 -0.00537 2.09719 R10 2.92870 -0.00390 -0.00522 -0.00277 -0.00801 2.92069 R11 2.08566 0.00148 -0.00570 0.00785 0.00216 2.08782 R12 2.08841 0.00006 0.00343 -0.00741 -0.00399 2.08442 R13 2.90813 -0.00025 0.00211 -0.00404 -0.00190 2.90623 R14 2.09737 -0.00110 -0.00044 -0.00286 -0.00330 2.09408 R15 2.09280 -0.00013 -0.00055 0.00061 0.00006 2.09285 R16 2.08369 0.00139 -0.00081 0.00611 0.00530 2.08900 R17 2.09583 -0.00066 0.00105 -0.00282 -0.00178 2.09405 R18 2.70070 0.03013 0.02023 0.10602 0.12602 2.82672 R19 2.91555 -0.00528 -0.00532 -0.00674 -0.01222 2.90333 R20 2.93196 -0.00087 -0.00115 0.00059 -0.00065 2.93131 R21 2.08815 0.00273 0.00022 0.00111 0.00132 2.08947 R22 2.10595 0.00141 0.00360 -0.00658 -0.00298 2.10298 R23 2.93155 -0.00049 -0.00166 -0.01063 -0.01230 2.91925 R24 2.09559 -0.00108 -0.00090 -0.00167 -0.00257 2.09301 R25 2.09416 -0.00006 -0.00249 0.00003 -0.00245 2.09171 R26 2.90863 0.00381 0.00358 0.00586 0.00951 2.91815 R27 2.09256 0.00002 -0.00149 0.00160 0.00011 2.09267 R28 2.08909 0.00090 -0.00327 0.01182 0.00855 2.09764 R29 2.89631 -0.00461 -0.00885 0.01355 0.00483 2.90114 R30 2.09309 0.00121 -0.00656 0.01177 0.00521 2.09830 R31 2.07624 0.00108 0.00135 0.00662 0.00797 2.08421 R32 2.07457 -0.00128 -0.00391 -0.00203 -0.00594 2.06863 A1 1.90350 0.00062 0.00552 -0.01613 -0.01085 1.89264 A2 1.93621 -0.00142 0.00046 0.00099 0.00153 1.93774 A3 1.93751 -0.00021 -0.00100 -0.00485 -0.00578 1.93174 A4 1.91379 0.00022 0.00155 0.00459 0.00617 1.91995 A5 1.93413 0.00035 -0.00034 -0.00332 -0.00363 1.93050 A6 1.83821 0.00042 -0.00675 0.02001 0.01330 1.85152 A7 2.14971 0.00086 -0.00656 0.01144 0.00485 2.15456 A8 1.64449 0.00010 0.00164 -0.00444 -0.00289 1.64160 A9 1.99644 0.00031 0.00840 -0.02142 -0.01315 1.98328 A10 1.49447 -0.00081 -0.00307 0.00812 0.00494 1.49941 A11 1.91705 0.00130 -0.00933 0.03103 0.02168 1.93873 A12 2.16255 -0.00097 0.00286 -0.02519 -0.02233 2.14022 A13 1.93386 -0.00077 0.00167 -0.00200 -0.00035 1.93351 A14 1.91271 0.00130 -0.00310 0.01751 0.01439 1.92711 A15 1.95371 -0.00027 -0.00430 0.01143 0.00713 1.96084 A16 1.93058 0.00021 0.01064 -0.02803 -0.01727 1.91331 A17 1.91850 -0.00025 -0.00579 0.00931 0.00361 1.92210 A18 1.89576 0.00013 0.00479 -0.00216 0.00271 1.89847 A19 1.91991 0.00014 -0.00371 0.00410 0.00061 1.92052 A20 1.84203 0.00007 -0.00177 0.00474 0.00282 1.84485 A21 2.04230 -0.00219 0.00073 -0.01741 -0.01674 2.02556 A22 1.89503 0.00028 0.00028 0.00181 0.00222 1.89725 A23 1.88791 0.00085 -0.00011 0.00559 0.00544 1.89335 A24 1.88639 0.00065 -0.00461 0.01727 0.01263 1.89901 A25 1.89007 0.00093 0.00286 -0.00331 -0.00037 1.88970 A26 1.85346 -0.00040 0.00088 -0.00298 -0.00215 1.85131 A27 1.98624 -0.00080 0.00152 -0.01020 -0.00892 1.97732 A28 1.90989 0.00040 0.00553 -0.01148 -0.00590 1.90400 A29 1.89789 0.00024 -0.00565 0.01532 0.00974 1.90763 A30 1.92280 0.00053 0.00050 -0.00539 -0.00483 1.91797 A31 1.88867 -0.00033 -0.00462 0.01671 0.01222 1.90089 A32 1.85335 -0.00001 0.00236 -0.00386 -0.00155 1.85180 A33 1.64336 0.00057 0.00071 -0.00422 -0.00353 1.63984 A34 2.16717 -0.00321 -0.01186 0.00335 -0.00854 2.15863 A35 1.95646 -0.00006 -0.00202 0.00575 0.00374 1.96020 A36 1.94409 -0.00047 0.00625 -0.02278 -0.01656 1.92753 A37 1.89101 0.00266 -0.00322 0.02035 0.01711 1.90812 A38 1.92093 -0.00157 0.00232 -0.00874 -0.00656 1.91437 A39 1.89293 0.00026 -0.00607 0.01802 0.01203 1.90496 A40 1.85461 -0.00075 0.00226 -0.01179 -0.00963 1.84498 A41 2.09204 -0.00296 0.00245 -0.01049 -0.00837 2.08367 A42 1.88885 0.00048 -0.00375 0.00839 0.00485 1.89370 A43 1.87613 0.00065 0.00191 -0.00648 -0.00457 1.87156 A44 1.87957 0.00204 -0.00231 0.01146 0.00919 1.88875 A45 1.86873 0.00041 0.00041 0.00079 0.00135 1.87008 A46 1.84401 -0.00042 0.00129 -0.00339 -0.00216 1.84185 A47 2.04479 0.00396 -0.00474 0.02621 0.02130 2.06610 A48 1.89978 -0.00182 -0.00746 0.00664 -0.00084 1.89894 A49 1.88455 -0.00127 0.00453 -0.01388 -0.00936 1.87520 A50 1.87547 -0.00025 0.00172 -0.00222 -0.00045 1.87502 A51 1.89792 -0.00128 0.00171 -0.00593 -0.00404 1.89388 A52 1.85235 0.00039 0.00497 -0.01458 -0.00971 1.84264 A53 1.89611 0.00368 -0.00779 0.03442 0.02709 1.92320 A54 1.89933 -0.00051 -0.00063 0.01059 0.00952 1.90885 A55 1.93017 -0.00062 0.00631 -0.01860 -0.01196 1.91822 A56 1.90505 -0.00065 0.01038 -0.01554 -0.00570 1.89935 A57 1.97109 -0.00247 -0.00867 -0.00302 -0.01187 1.95922 A58 1.86071 0.00051 0.00096 -0.00843 -0.00751 1.85320 A59 1.49122 0.00007 -0.00051 0.00520 0.00470 1.49593 A60 2.08682 0.00088 0.00415 -0.00796 -0.00397 2.08286 A61 2.00042 -0.00072 -0.00591 0.00678 0.00086 2.00128 A62 1.82958 -0.00042 -0.00008 0.00398 0.00398 1.83356 A63 2.06044 -0.00022 0.00377 -0.01129 -0.00761 2.05283 A64 1.94958 0.00032 -0.00021 0.00185 0.00176 1.95134 A65 3.79420 0.00096 -0.00492 0.00700 0.00196 3.79616 A66 3.81053 -0.00264 -0.01115 -0.00088 -0.01207 3.79847 A67 3.05674 -0.00013 0.01336 -0.04341 -0.03003 3.02671 A68 2.98429 -0.00048 0.01076 -0.03028 -0.01946 2.96484 D1 -0.11900 0.00099 -0.00063 0.00310 0.00248 -0.11652 D2 1.99069 0.00077 0.00534 -0.00109 0.00402 1.99471 D3 -2.25491 0.00028 -0.00331 0.02130 0.01785 -2.23706 D4 -0.70179 -0.00203 0.00644 -0.03647 -0.03019 -0.73199 D5 1.45758 -0.00160 0.01264 -0.05964 -0.04716 1.41043 D6 -2.80824 -0.00126 0.01524 -0.06202 -0.04686 -2.85510 D7 -2.82513 -0.00080 0.00124 -0.03036 -0.02904 -2.85417 D8 -0.66575 -0.00037 0.00743 -0.05354 -0.04600 -0.71175 D9 1.35161 -0.00003 0.01004 -0.05592 -0.04571 1.30590 D10 1.43616 -0.00165 0.00872 -0.05553 -0.04684 1.38931 D11 -2.68765 -0.00122 0.01492 -0.07870 -0.06381 -2.75146 D12 -0.67029 -0.00088 0.01753 -0.08108 -0.06351 -0.73380 D13 -0.06418 0.00125 0.01128 -0.04195 -0.03030 -0.09448 D14 2.18815 0.00083 0.01124 -0.02895 -0.01758 2.17057 D15 -2.20727 0.00059 0.00410 -0.00919 -0.00496 -2.21223 D16 0.61338 -0.00411 -0.00724 -0.03864 -0.04635 0.56704 D17 2.40015 -0.00131 0.02192 -0.08367 -0.06204 2.33811 D18 -2.09984 -0.00160 0.03150 -0.11114 -0.07963 -2.17947 D19 3.05081 -0.00249 -0.02036 0.02071 0.00026 3.05107 D20 -1.44561 0.00031 0.00880 -0.02432 -0.01543 -1.46104 D21 0.33758 0.00002 0.01837 -0.05179 -0.03302 0.30456 D22 -1.40655 -0.00206 -0.02546 0.03396 0.00828 -1.39828 D23 0.38022 0.00074 0.00369 -0.01107 -0.00742 0.37280 D24 2.16341 0.00045 0.01327 -0.03854 -0.02501 2.13840 D25 0.76694 0.00098 0.00412 0.00971 0.01372 0.78065 D26 2.95594 -0.00044 0.00777 -0.01937 -0.01165 2.94429 D27 -1.42025 0.00072 0.00326 0.00355 0.00676 -1.41349 D28 -2.28981 0.00111 -0.00924 0.05312 0.04375 -2.24605 D29 -0.10080 -0.00031 -0.00558 0.02405 0.01838 -0.08242 D30 1.80619 0.00085 -0.01009 0.04697 0.03680 1.84299 D31 0.10345 0.00034 0.00603 -0.02571 -0.01951 0.08395 D32 0.64885 0.00083 -0.00879 0.00230 -0.00694 0.64191 D33 2.71166 -0.00044 0.00578 -0.03482 -0.02894 2.68273 D34 -1.67658 0.00043 0.01282 -0.05136 -0.03852 -1.71511 D35 -0.50264 -0.00079 -0.00786 0.00225 -0.00551 -0.50814 D36 1.61414 -0.00066 0.00293 -0.01230 -0.00928 1.60486 D37 -2.64177 -0.00060 0.00340 -0.01745 -0.01384 -2.65561 D38 -2.27869 0.00064 -0.01222 0.02322 0.01095 -2.26774 D39 -0.16191 0.00077 -0.00143 0.00867 0.00717 -0.15474 D40 1.86537 0.00082 -0.00096 0.00352 0.00261 1.86798 D41 1.67568 0.00057 -0.01254 0.02572 0.01309 1.68877 D42 -2.49073 0.00070 -0.00174 0.01117 0.00931 -2.48142 D43 -0.46345 0.00076 -0.00128 0.00602 0.00475 -0.45870 D44 0.08824 0.00022 0.00480 -0.02096 -0.01607 0.07218 D45 -1.73514 0.00061 0.00492 -0.02797 -0.02302 -1.75816 D46 2.16247 -0.00011 0.00781 -0.02993 -0.02213 2.14034 D47 2.12306 -0.00022 0.01373 -0.04784 -0.03400 2.08905 D48 0.29967 0.00018 0.01385 -0.05486 -0.04096 0.25871 D49 -2.08590 -0.00054 0.01674 -0.05681 -0.04007 -2.12597 D50 -1.82316 -0.00094 0.01581 -0.05756 -0.04175 -1.86491 D51 2.63664 -0.00054 0.01592 -0.06458 -0.04871 2.58793 D52 0.25107 -0.00126 0.01882 -0.06653 -0.04781 0.20325 D53 -0.28769 0.00066 0.00893 -0.02236 -0.01327 -0.30096 D54 1.85224 0.00017 0.00354 -0.01042 -0.00677 1.84547 D55 -2.42672 0.00030 0.00466 -0.01007 -0.00528 -2.43200 D56 -2.42444 0.00048 -0.00510 0.00700 0.00198 -2.42246 D57 -0.28451 0.00000 -0.01049 0.01894 0.00849 -0.27602 D58 1.71972 0.00012 -0.00937 0.01930 0.00998 1.72969 D59 1.85063 0.00026 -0.00359 0.00033 -0.00324 1.84739 D60 -2.29263 -0.00023 -0.00897 0.01227 0.00327 -2.28936 D61 -0.28839 -0.00011 -0.00785 0.01262 0.00475 -0.28364 D62 0.95454 0.00024 -0.01165 0.04656 0.03497 0.98950 D63 -1.19783 -0.00012 -0.02054 0.07323 0.05268 -1.14515 D64 3.06614 -0.00021 -0.02102 0.07131 0.05025 3.11639 D65 -1.18985 0.00090 -0.00881 0.04252 0.03384 -1.15601 D66 2.94098 0.00054 -0.01770 0.06919 0.05155 2.99252 D67 0.92176 0.00045 -0.01818 0.06727 0.04912 0.97088 D68 3.09245 0.00056 -0.00890 0.03883 0.03002 3.12247 D69 0.94008 0.00020 -0.01778 0.06550 0.04773 0.98781 D70 -1.07913 0.00011 -0.01827 0.06358 0.04530 -1.03383 D71 0.38987 0.00229 -0.00599 0.01807 0.01240 0.40227 D72 2.55096 -0.00018 0.00033 -0.00622 -0.00567 2.54529 D73 -1.69833 0.00026 0.00465 -0.02116 -0.01660 -1.71493 D74 -0.10060 -0.00038 -0.00565 0.02412 0.01838 -0.08222 D75 1.98336 0.00053 -0.00149 0.01744 0.01575 1.99911 D76 -2.11699 0.00045 0.00083 0.01536 0.01609 -2.10090 D77 -3.08489 0.00010 -0.01641 0.05440 0.03784 -3.04706 D78 -1.00093 0.00101 -0.01225 0.04773 0.03520 -0.96573 D79 1.18190 0.00093 -0.00993 0.04565 0.03555 1.21745 D80 0.06799 -0.00306 0.00989 -0.04589 -0.03603 0.03196 D81 2.23072 -0.00209 0.00515 -0.03047 -0.02538 2.20534 D82 -2.06838 -0.00202 0.00575 -0.03354 -0.02781 -2.09619 D83 -2.10600 -0.00122 0.00145 -0.01395 -0.01246 -2.11846 D84 0.05673 -0.00026 -0.00329 0.00148 -0.00182 0.05492 D85 2.04082 -0.00018 -0.00269 -0.00159 -0.00425 2.03657 D86 2.15507 0.00038 0.00097 -0.00527 -0.00410 2.15097 D87 -1.96538 0.00135 -0.00377 0.01016 0.00654 -1.95884 D88 0.01870 0.00142 -0.00318 0.00709 0.00412 0.02281 D89 0.14403 0.00049 -0.00285 0.02428 0.02167 0.16570 D90 2.27507 0.00153 -0.00963 0.04575 0.03612 2.31119 D91 -2.00450 0.00039 -0.00538 0.02472 0.01948 -1.98502 D92 -2.02316 0.00026 0.00257 0.01032 0.01310 -2.01006 D93 0.10788 0.00130 -0.00421 0.03179 0.02755 0.13543 D94 2.11149 0.00016 0.00005 0.01076 0.01091 2.12240 D95 2.28401 -0.00042 0.00199 0.00845 0.01058 2.29459 D96 -1.86814 0.00062 -0.00479 0.02992 0.02503 -1.84311 D97 0.13548 -0.00052 -0.00054 0.00889 0.00839 0.14386 D98 -0.75699 -0.00036 -0.01168 0.01966 0.00796 -0.74903 D99 1.31534 0.00068 -0.00409 0.02678 0.02278 1.33812 D100 -2.92949 0.00064 0.00038 0.01222 0.01245 -2.91705 D101 -2.90056 -0.00052 -0.00007 -0.00582 -0.00588 -2.90644 D102 -0.82823 0.00051 0.00753 0.00130 0.00894 -0.81929 D103 1.21012 0.00047 0.01200 -0.01326 -0.00140 1.20873 D104 1.38468 -0.00021 -0.00771 0.01533 0.00766 1.39234 D105 -2.82617 0.00082 -0.00012 0.02245 0.02248 -2.80369 D106 -0.78782 0.00078 0.00436 0.00788 0.01215 -0.77567 D107 2.71762 0.00004 0.02497 -0.05095 -0.02605 2.69157 D108 1.09116 -0.00006 0.02439 -0.05708 -0.03275 1.05841 D109 -1.15989 0.00031 0.01981 -0.04692 -0.02718 -1.18707 D110 0.64889 -0.00111 0.02453 -0.07471 -0.05023 0.59866 D111 -0.97757 -0.00120 0.02396 -0.08084 -0.05693 -1.03450 D112 3.05457 -0.00083 0.01938 -0.07068 -0.05136 3.00320 D113 -1.41749 0.00024 0.02207 -0.05187 -0.02996 -1.44745 D114 -3.04396 0.00014 0.02150 -0.05800 -0.03666 -3.08062 D115 0.98818 0.00052 0.01692 -0.04785 -0.03110 0.95709 Item Value Threshold Converged? Maximum Force 0.030135 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.180072 0.001800 NO RMS Displacement 0.044133 0.001200 NO Predicted change in Energy=-3.790938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732554 -0.524607 0.313789 2 6 0 -0.614249 0.216084 -0.322637 3 6 0 -0.805787 1.504037 -1.130656 4 6 0 -1.739204 2.499717 -0.473871 5 6 0 -2.807619 1.811740 0.405870 6 6 0 -3.021533 0.309123 0.157785 7 1 0 -1.866808 -1.523339 -0.154463 8 1 0 -1.155905 3.196399 0.154650 9 1 0 -2.542496 1.963738 1.471034 10 1 0 -3.434530 0.150212 -0.855229 11 6 0 0.729144 0.276167 -0.364806 12 6 0 1.943540 -0.380674 0.210802 13 6 0 3.065084 0.639422 0.539005 14 6 0 2.815606 2.144481 0.296181 15 6 0 1.383661 2.603849 -0.054710 16 6 0 0.752115 1.640939 -1.070015 17 1 0 1.679717 -0.949910 1.121265 18 1 0 3.364532 0.504313 1.596738 19 1 0 3.134193 2.708515 1.194340 20 1 0 0.763209 2.611094 0.866116 21 1 0 -1.517706 -0.713704 1.383593 22 1 0 -3.788148 -0.066044 0.864529 23 1 0 -3.774498 2.329904 0.253608 24 1 0 -2.226576 3.125726 -1.240197 25 1 0 -1.134682 1.280118 -2.166662 26 1 0 1.243895 1.699497 -2.046248 27 1 0 1.402148 3.643983 -0.421054 28 1 0 3.498668 2.468028 -0.516774 29 1 0 3.952195 0.355054 -0.058794 30 1 0 2.333418 -1.131850 -0.511803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484678 0.000000 3 C 2.657200 1.532450 0.000000 4 C 3.125218 2.550172 1.514600 0.000000 5 C 2.573472 2.808508 2.542228 1.545564 0.000000 6 C 1.543020 2.456518 2.827973 2.615733 1.537908 7 H 1.111193 2.150064 3.353166 4.037732 3.510249 8 H 3.768784 3.066508 2.153760 1.104826 2.169920 9 H 2.861308 3.160647 3.161688 2.171452 1.108137 10 H 2.172258 2.870885 2.969678 2.922283 2.178086 11 C 2.676133 1.345396 2.109551 3.323975 3.931999 12 C 3.680352 2.680105 3.593111 4.725255 5.236243 13 C 4.941965 3.802516 4.303367 5.250504 5.990049 14 C 5.273528 3.983159 3.944682 4.633084 5.634129 15 C 4.431007 3.124876 2.675991 3.152590 4.290268 16 C 3.574644 2.110861 1.565081 2.701769 3.857346 17 H 3.532208 2.950708 4.155807 5.112084 5.317395 18 H 5.355830 4.426937 5.082291 5.858087 6.420513 19 H 5.908779 4.750184 4.730731 5.155242 6.060612 20 H 4.045556 3.007757 2.770275 2.840782 3.688036 21 H 1.107428 2.142886 3.427338 3.718240 2.999614 22 H 2.176939 3.400382 3.916682 3.545789 2.167459 23 H 3.510184 3.845448 3.378090 2.168060 1.107489 24 H 3.997982 3.450729 2.158823 1.103030 2.184881 25 H 3.125239 2.191676 1.109784 2.172190 3.114363 26 H 4.401780 2.936673 2.253378 3.465776 4.737114 27 H 5.267209 3.978195 3.155612 3.343685 4.665090 28 H 6.083699 4.693083 4.453591 5.238144 6.407125 29 H 5.764460 4.576170 5.010733 6.096219 6.930580 30 H 4.193146 3.246759 4.145538 5.456736 5.994756 6 7 8 9 10 6 C 0.000000 7 H 2.188334 0.000000 8 H 3.437577 4.782975 0.000000 9 H 2.166067 3.906213 2.274852 0.000000 10 H 1.105449 2.397832 3.935891 3.081574 0.000000 11 C 3.787052 3.165664 3.514399 4.113616 4.194348 12 C 5.013041 3.994728 4.733409 5.216222 5.508348 13 C 6.107481 5.429732 4.950011 5.836732 6.665448 14 C 6.120448 5.964979 4.110895 5.488370 6.660859 15 C 4.971585 5.254443 2.616170 4.260557 5.465906 16 C 4.185886 4.208283 2.749509 4.173199 4.449314 17 H 4.961372 3.812367 5.115367 5.141864 5.592166 18 H 6.549085 5.877498 5.455392 6.085943 7.236351 19 H 6.687637 6.688637 4.441163 5.732019 7.341237 20 H 4.486098 5.005208 2.128795 3.422380 5.161394 21 H 2.193234 1.772850 4.114620 2.868194 3.071301 22 H 1.108123 2.617938 4.251607 2.457542 1.769006 23 H 2.158632 4.318945 2.760006 1.770320 2.469039 24 H 3.243387 4.787698 1.759809 2.966613 3.234352 25 H 3.147394 3.527651 3.010161 3.960064 2.878514 26 H 4.998478 4.862303 3.583811 5.174732 5.070155 27 H 5.570036 6.120323 2.659963 4.686517 5.982341 28 H 6.901372 6.697060 4.758822 6.379762 7.318201 29 H 6.977242 6.115415 5.849059 6.863618 7.432360 30 H 5.585718 4.233538 5.599399 6.106459 5.918686 11 12 13 14 15 11 C 0.000000 12 C 1.495835 0.000000 13 C 2.530898 1.551184 0.000000 14 C 2.877643 2.672863 1.544799 0.000000 15 C 2.437756 3.048169 2.653045 1.544218 0.000000 16 C 1.536376 2.673370 2.990286 2.525478 1.535217 17 H 2.148316 1.105702 2.187291 3.397979 3.754965 18 H 3.293171 2.173301 1.107575 2.164006 3.325534 19 H 3.759191 3.453706 2.171494 1.107395 2.153008 20 H 2.639738 3.282269 3.048461 2.180570 1.110375 21 H 3.014146 3.669683 4.852447 5.303704 4.636033 22 H 4.694071 5.777422 6.897132 6.987060 5.892448 23 H 4.988293 6.328114 7.051174 6.592849 5.174622 24 H 4.197925 5.638272 6.111377 5.361613 3.835564 25 H 2.780008 4.229186 5.036780 4.734711 3.543255 26 H 2.262318 3.148156 3.335269 2.855741 2.191714 27 H 3.434864 4.109770 3.565733 2.181924 1.102919 28 H 3.535197 3.326093 2.155566 1.110024 2.169149 29 H 3.238507 2.156078 1.106886 2.149393 3.413863 30 H 2.139583 1.112847 2.185621 3.408767 3.881548 16 17 18 19 20 16 C 0.000000 17 H 3.517763 0.000000 18 H 3.902335 2.275838 0.000000 19 H 3.455622 3.937628 2.252440 0.000000 20 H 2.165624 3.685897 3.426254 2.395576 0.000000 21 H 4.088596 3.216850 5.036392 5.778197 4.065051 22 H 5.222092 5.544789 7.212647 7.464969 5.280334 23 H 4.766222 6.423276 7.490162 6.982717 4.587486 24 H 3.332590 6.119349 6.795623 5.902447 3.693267 25 H 2.211974 4.868709 5.916754 5.617824 3.817228 26 H 1.094672 4.152401 4.381428 3.884939 3.089325 27 H 2.203606 4.853828 4.216629 2.546483 1.769720 28 H 2.921252 4.204052 2.888097 1.765953 3.068483 29 H 3.593965 2.873957 1.763068 2.788952 4.014325 30 H 3.240444 1.768428 2.861148 4.277917 4.286473 21 22 23 24 25 21 H 0.000000 22 H 2.417395 0.000000 23 H 3.953925 2.472646 0.000000 24 H 4.704040 4.129864 2.293654 0.000000 25 H 4.089785 4.247488 3.732075 2.335988 0.000000 26 H 5.021333 6.075461 5.556170 3.837710 2.418266 27 H 5.547227 6.508165 5.383274 3.755959 3.882076 28 H 6.236892 7.837552 7.315157 5.808127 5.059763 29 H 5.756956 7.806585 7.981191 6.873831 5.583473 30 H 4.312601 6.364260 7.062311 6.281007 4.536944 26 27 28 29 30 26 H 0.000000 27 H 2.539158 0.000000 28 H 2.830889 2.405708 0.000000 29 H 3.618341 4.177442 2.209093 0.000000 30 H 3.399722 4.866629 3.783776 2.244224 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780543 1.601062 -0.164607 2 6 0 -0.653976 0.793355 0.367113 3 6 0 -0.818546 -0.628654 0.914117 4 6 0 -1.688504 -1.515573 0.047769 5 6 0 -2.755198 -0.712463 -0.730656 6 6 0 -3.038572 0.709133 -0.216919 7 1 0 -1.970807 2.489553 0.475027 8 1 0 -1.057021 -2.062167 -0.675490 9 1 0 -2.449672 -0.653649 -1.794217 10 1 0 -3.490362 0.661771 0.790881 11 6 0 0.688677 0.772589 0.450431 12 6 0 1.893090 1.566660 0.055004 13 6 0 3.065630 0.664915 -0.412091 14 6 0 2.870436 -0.866671 -0.462575 15 6 0 1.447946 -1.432356 -0.259769 16 6 0 0.744811 -0.698278 0.890718 17 1 0 1.635759 2.286538 -0.743827 18 1 0 3.393402 1.005402 -1.413768 19 1 0 3.240862 -1.241753 -1.436444 20 1 0 0.858487 -1.288772 -1.189744 21 1 0 -1.539081 1.993905 -1.171467 22 1 0 -3.796639 1.183170 -0.871563 23 1 0 -3.704407 -1.282816 -0.715412 24 1 0 -2.174337 -2.290047 0.664885 25 1 0 -1.189765 -0.613598 1.959865 26 1 0 1.206682 -0.921233 1.857813 27 1 0 1.497253 -2.521354 -0.092188 28 1 0 3.539503 -1.312733 0.302626 29 1 0 3.920472 0.862894 0.262627 30 1 0 2.228162 2.182580 0.919179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8662833 0.6643566 0.5525639 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3442019810 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001216 0.001319 0.000370 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.184705725472E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0004 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 0.006111073 0.003796829 -0.006597962 2 6 -0.003346039 -0.008847960 0.005389824 3 6 -0.005752214 -0.003620845 -0.006090491 4 6 -0.000442271 -0.000170600 0.002665391 5 6 -0.001449517 0.001238557 0.000562753 6 6 0.000128654 -0.001161406 0.001157725 7 1 0.000595923 0.001358534 0.000803024 8 1 -0.000267987 0.002068658 0.001172807 9 1 0.000369385 -0.000611856 -0.000457839 10 1 0.000214833 0.000896788 -0.000847813 11 6 0.014171440 -0.008248147 0.009439970 12 6 -0.012135218 0.009932792 -0.008348099 13 6 -0.003704101 -0.001248185 -0.000355049 14 6 -0.002455382 0.001631027 -0.003373712 15 6 0.000603999 -0.004275270 -0.001533375 16 6 0.010509352 0.004253375 0.009027249 17 1 -0.001251725 0.000396790 0.000302468 18 1 -0.001431502 -0.000423351 -0.000229152 19 1 0.000680100 -0.000579706 0.000269370 20 1 0.000747949 0.000750549 0.000015169 21 1 0.000842582 0.000648182 -0.000149961 22 1 0.000404850 0.000070684 -0.000795483 23 1 -0.000019497 0.000245369 0.000798861 24 1 -0.000699335 0.000304956 -0.001014577 25 1 -0.001030391 0.001973326 0.000050229 26 1 0.000215757 -0.000710028 -0.001233046 27 1 -0.000205566 -0.001065744 -0.001558682 28 1 -0.001402669 0.000427866 -0.000056377 29 1 0.001239512 -0.000463875 0.000167889 30 1 -0.001241993 0.001432690 0.000818890 ------------------------------------------------------------------- Cartesian Forces: Max 0.014171440 RMS 0.003787768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020809759 RMS 0.001941311 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.90D-03 DEPred=-3.79D-03 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 4.0351D+00 1.0754D+00 Trust test= 5.01D-01 RLast= 3.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00358 0.00664 0.00764 0.00943 Eigenvalues --- 0.01153 0.01380 0.02180 0.02312 0.02490 Eigenvalues --- 0.02754 0.02963 0.03246 0.03532 0.03794 Eigenvalues --- 0.03876 0.04016 0.04108 0.04177 0.04804 Eigenvalues --- 0.04938 0.05018 0.05309 0.05424 0.05611 Eigenvalues --- 0.05698 0.05980 0.07133 0.07529 0.07876 Eigenvalues --- 0.07917 0.08208 0.08420 0.08671 0.08866 Eigenvalues --- 0.09195 0.09316 0.09489 0.09717 0.09794 Eigenvalues --- 0.09932 0.10097 0.11490 0.11859 0.12267 Eigenvalues --- 0.12549 0.12955 0.14447 0.17039 0.17767 Eigenvalues --- 0.18731 0.19261 0.19853 0.19976 0.20352 Eigenvalues --- 0.20515 0.21090 0.21562 0.22024 0.23014 Eigenvalues --- 0.24231 0.25328 0.26384 0.26666 0.26883 Eigenvalues --- 0.27071 0.28708 0.30513 0.32072 0.33651 Eigenvalues --- 0.34637 0.35202 0.35630 0.37849 0.39953 Eigenvalues --- 0.42273 0.43852 0.45179 0.48773 0.50709 Eigenvalues --- 0.55524 0.61772 0.64825 0.66457 RFO step: Lambda=-2.13405699D-03 EMin= 2.85480064D-03 Quartic linear search produced a step of -0.29692. Iteration 1 RMS(Cart)= 0.02714353 RMS(Int)= 0.00035392 Iteration 2 RMS(Cart)= 0.00049657 RMS(Int)= 0.00005805 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80563 -0.01069 0.00162 -0.05229 -0.05062 2.75501 R2 2.91588 0.00033 0.00058 -0.00115 -0.00052 2.91537 R3 2.09985 -0.00163 0.00099 -0.00560 -0.00461 2.09524 R4 2.09274 -0.00009 0.00140 -0.00194 -0.00054 2.09220 R5 2.89591 0.00181 0.00395 0.00262 0.00648 2.90239 R6 2.54243 -0.00156 0.00289 -0.00556 -0.00268 2.53975 R7 2.86218 0.00382 0.00149 0.01041 0.01182 2.87400 R8 2.95757 0.00602 0.01048 0.01322 0.02371 2.98128 R9 2.09719 -0.00014 0.00160 -0.00043 0.00117 2.09836 R10 2.92069 -0.00053 0.00238 0.00001 0.00237 2.92306 R11 2.08782 0.00183 -0.00064 0.00385 0.00321 2.09103 R12 2.08442 0.00119 0.00118 0.00577 0.00695 2.09137 R13 2.90623 0.00019 0.00056 0.00093 0.00156 2.90779 R14 2.09408 -0.00044 0.00098 -0.00199 -0.00101 2.09307 R15 2.09285 0.00002 -0.00002 -0.00008 -0.00010 2.09276 R16 2.08900 0.00057 -0.00157 0.00338 0.00180 2.09080 R17 2.09405 -0.00081 0.00053 -0.00396 -0.00343 2.09061 R18 2.82672 -0.02081 -0.03742 -0.00810 -0.04561 2.78110 R19 2.90333 0.00100 0.00363 -0.00301 0.00064 2.90397 R20 2.93131 -0.00364 0.00019 -0.00873 -0.00858 2.92273 R21 2.08947 0.00034 -0.00039 0.00343 0.00303 2.09251 R22 2.10298 -0.00193 0.00088 -0.00316 -0.00228 2.10070 R23 2.91925 -0.00058 0.00365 0.00216 0.00583 2.92508 R24 2.09301 -0.00055 0.00076 -0.00217 -0.00140 2.09161 R25 2.09171 0.00102 0.00073 0.00236 0.00309 2.09480 R26 2.91815 -0.00547 -0.00282 -0.00655 -0.00933 2.90882 R27 2.09267 0.00012 -0.00003 0.00127 0.00123 2.09391 R28 2.09764 -0.00070 -0.00254 0.00068 -0.00185 2.09579 R29 2.90114 -0.00693 -0.00143 -0.02295 -0.02431 2.87683 R30 2.09830 -0.00040 -0.00155 0.00088 -0.00067 2.09764 R31 2.08421 -0.00049 -0.00237 0.00351 0.00114 2.08536 R32 2.06863 0.00116 0.00176 0.00223 0.00399 2.07262 A1 1.89264 0.00208 0.00322 0.00284 0.00599 1.89863 A2 1.93774 -0.00126 -0.00045 -0.00044 -0.00092 1.93682 A3 1.93174 -0.00079 0.00172 -0.00996 -0.00817 1.92357 A4 1.91995 0.00018 -0.00183 0.00791 0.00609 1.92604 A5 1.93050 -0.00042 0.00108 -0.00460 -0.00342 1.92708 A6 1.85152 0.00013 -0.00395 0.00422 0.00020 1.85171 A7 2.15456 -0.00095 -0.00144 -0.00774 -0.00920 2.14537 A8 1.64160 0.00106 0.00086 0.00459 0.00536 1.64696 A9 1.98328 0.00070 0.00391 -0.00205 0.00183 1.98511 A10 1.49941 -0.00136 -0.00147 -0.00471 -0.00613 1.49328 A11 1.93873 0.00048 -0.00644 0.00993 0.00357 1.94230 A12 2.14022 0.00028 0.00663 -0.00697 -0.00031 2.13991 A13 1.93351 -0.00072 0.00011 -0.00198 -0.00194 1.93156 A14 1.92711 0.00065 -0.00427 0.00723 0.00304 1.93015 A15 1.96084 -0.00138 -0.00212 -0.00713 -0.00935 1.95149 A16 1.91331 0.00137 0.00513 0.01025 0.01542 1.92873 A17 1.92210 0.00022 -0.00107 -0.00084 -0.00195 1.92015 A18 1.89847 -0.00032 -0.00081 0.00254 0.00176 1.90023 A19 1.92052 0.00056 -0.00018 -0.00381 -0.00398 1.91654 A20 1.84485 -0.00037 -0.00084 -0.00044 -0.00129 1.84355 A21 2.02556 -0.00146 0.00497 -0.01922 -0.01414 2.01142 A22 1.89725 0.00026 -0.00066 0.00173 0.00093 1.89818 A23 1.89335 0.00078 -0.00161 0.00853 0.00694 1.90030 A24 1.89901 0.00022 -0.00375 0.00321 -0.00063 1.89839 A25 1.88970 0.00054 0.00011 0.00649 0.00660 1.89630 A26 1.85131 -0.00025 0.00064 0.00087 0.00151 1.85282 A27 1.97732 0.00047 0.00265 -0.00446 -0.00175 1.97557 A28 1.90400 0.00004 0.00175 0.00233 0.00405 1.90805 A29 1.90763 -0.00004 -0.00289 0.00291 0.00002 1.90765 A30 1.91797 -0.00023 0.00143 -0.00888 -0.00737 1.91060 A31 1.90089 -0.00047 -0.00363 0.00477 0.00108 1.90197 A32 1.85180 0.00021 0.00046 0.00393 0.00438 1.85618 A33 1.63984 0.00149 0.00105 0.00376 0.00482 1.64465 A34 2.15863 0.00064 0.00254 -0.00441 -0.00178 2.15685 A35 1.96020 0.00119 -0.00111 0.00660 0.00561 1.96581 A36 1.92753 -0.00126 0.00492 -0.01091 -0.00606 1.92147 A37 1.90812 -0.00099 -0.00508 0.00838 0.00335 1.91147 A38 1.91437 0.00148 0.00195 -0.00316 -0.00126 1.91311 A39 1.90496 -0.00091 -0.00357 0.00267 -0.00084 1.90412 A40 1.84498 0.00042 0.00286 -0.00400 -0.00118 1.84381 A41 2.08367 0.00031 0.00249 -0.00344 -0.00099 2.08268 A42 1.89370 -0.00048 -0.00144 -0.00417 -0.00563 1.88806 A43 1.87156 -0.00035 0.00136 -0.00178 -0.00038 1.87118 A44 1.88875 0.00036 -0.00273 0.00579 0.00311 1.89186 A45 1.87008 0.00003 -0.00040 0.00368 0.00326 1.87334 A46 1.84185 0.00011 0.00064 0.00033 0.00096 1.84281 A47 2.06610 -0.00228 -0.00633 -0.00100 -0.00724 2.05886 A48 1.89894 0.00031 0.00025 -0.01009 -0.00985 1.88909 A49 1.87520 0.00122 0.00278 0.00716 0.00995 1.88514 A50 1.87502 0.00093 0.00013 0.00425 0.00434 1.87936 A51 1.89388 0.00023 0.00120 -0.00063 0.00051 1.89439 A52 1.84264 -0.00022 0.00288 0.00042 0.00334 1.84598 A53 1.92320 -0.00174 -0.00804 0.00259 -0.00550 1.91771 A54 1.90885 0.00022 -0.00283 0.00777 0.00493 1.91378 A55 1.91822 0.00105 0.00355 -0.00257 0.00069 1.91891 A56 1.89935 0.00121 0.00169 0.01731 0.01914 1.91849 A57 1.95922 -0.00055 0.00352 -0.02453 -0.02106 1.93816 A58 1.85320 -0.00009 0.00223 0.00032 0.00268 1.85588 A59 1.49593 -0.00118 -0.00140 -0.00020 -0.00173 1.49419 A60 2.08286 0.00092 0.00118 0.00968 0.01086 2.09371 A61 2.00128 -0.00021 -0.00026 -0.01185 -0.01208 1.98920 A62 1.83356 0.00154 -0.00118 0.01186 0.01070 1.84426 A63 2.05283 -0.00001 0.00226 -0.00001 0.00222 2.05505 A64 1.95134 -0.00085 -0.00052 -0.00524 -0.00577 1.94557 A65 3.79616 0.00011 -0.00058 -0.00315 -0.00384 3.79233 A66 3.79847 0.00213 0.00358 -0.00065 0.00303 3.80150 A67 3.02671 0.00061 0.00892 -0.00855 0.00041 3.02712 A68 2.96484 0.00126 0.00578 0.01952 0.02526 2.99010 D1 -0.11652 -0.00040 -0.00074 0.00092 0.00028 -0.11624 D2 1.99471 0.00039 -0.00119 0.01228 0.01117 2.00588 D3 -2.23706 -0.00073 -0.00530 0.01097 0.00574 -2.23132 D4 -0.73199 -0.00082 0.00897 -0.02944 -0.02054 -0.75253 D5 1.41043 -0.00076 0.01400 -0.04224 -0.02827 1.38216 D6 -2.85510 -0.00051 0.01391 -0.03464 -0.02075 -2.87586 D7 -2.85417 -0.00070 0.00862 -0.03557 -0.02704 -2.88121 D8 -0.71175 -0.00064 0.01366 -0.04836 -0.03477 -0.74652 D9 1.30590 -0.00038 0.01357 -0.04077 -0.02725 1.27865 D10 1.38931 -0.00072 0.01391 -0.04278 -0.02891 1.36040 D11 -2.75146 -0.00066 0.01895 -0.05557 -0.03664 -2.78810 D12 -0.73380 -0.00040 0.01886 -0.04798 -0.02913 -0.76293 D13 -0.09448 -0.00039 0.00900 -0.02661 -0.01764 -0.11211 D14 2.17057 0.00036 0.00522 -0.01168 -0.00650 2.16407 D15 -2.21223 -0.00029 0.00147 -0.01137 -0.00988 -2.22212 D16 0.56704 0.00071 0.01376 -0.03561 -0.02198 0.54506 D17 2.33811 -0.00050 0.01842 -0.03865 -0.02023 2.31788 D18 -2.17947 -0.00037 0.02364 -0.03876 -0.01514 -2.19460 D19 3.05107 0.00037 -0.00008 -0.01911 -0.01936 3.03171 D20 -1.46104 -0.00085 0.00458 -0.02215 -0.01761 -1.47866 D21 0.30456 -0.00071 0.00980 -0.02226 -0.01252 0.29204 D22 -1.39828 0.00075 -0.00246 -0.01537 -0.01789 -1.41617 D23 0.37280 -0.00046 0.00220 -0.01841 -0.01614 0.35665 D24 2.13840 -0.00033 0.00742 -0.01852 -0.01105 2.12735 D25 0.78065 0.00092 -0.00407 0.02405 0.01996 0.80061 D26 2.94429 0.00072 0.00346 0.01362 0.01706 2.96135 D27 -1.41349 0.00093 -0.00201 0.02023 0.01820 -1.39529 D28 -2.24605 0.00031 -0.01299 0.03261 0.01955 -2.22651 D29 -0.08242 0.00011 -0.00546 0.02218 0.01665 -0.06577 D30 1.84299 0.00032 -0.01093 0.02878 0.01778 1.86077 D31 0.08395 0.00003 0.00579 -0.02213 -0.01644 0.06751 D32 0.64191 -0.00080 0.00206 -0.02883 -0.02671 0.61521 D33 2.68273 0.00014 0.00859 -0.03268 -0.02414 2.65859 D34 -1.71511 -0.00097 0.01144 -0.04023 -0.02872 -1.74382 D35 -0.50814 -0.00030 0.00163 -0.01863 -0.01700 -0.52514 D36 1.60486 -0.00067 0.00276 -0.01302 -0.01032 1.59454 D37 -2.65561 -0.00020 0.00411 -0.00808 -0.00401 -2.65961 D38 -2.26774 0.00082 -0.00325 -0.00697 -0.01011 -2.27785 D39 -0.15474 0.00044 -0.00213 -0.00135 -0.00343 -0.15817 D40 1.86798 0.00091 -0.00078 0.00359 0.00288 1.87086 D41 1.68877 0.00032 -0.00389 -0.00850 -0.01234 1.67643 D42 -2.48142 -0.00005 -0.00276 -0.00289 -0.00566 -2.48708 D43 -0.45870 0.00042 -0.00141 0.00205 0.00065 -0.45804 D44 0.07218 -0.00016 0.00477 -0.01952 -0.01466 0.05752 D45 -1.75816 -0.00133 0.00684 -0.03373 -0.02684 -1.78501 D46 2.14034 -0.00077 0.00657 -0.02156 -0.01494 2.12540 D47 2.08905 -0.00017 0.01010 -0.02676 -0.01664 2.07241 D48 0.25871 -0.00134 0.01216 -0.04097 -0.02883 0.22989 D49 -2.12597 -0.00078 0.01190 -0.02881 -0.01692 -2.14289 D50 -1.86491 -0.00022 0.01240 -0.02886 -0.01640 -1.88131 D51 2.58793 -0.00139 0.01446 -0.04308 -0.02858 2.55935 D52 0.20325 -0.00083 0.01420 -0.03091 -0.01667 0.18658 D53 -0.30096 0.00036 0.00394 0.00007 0.00400 -0.29696 D54 1.84547 -0.00019 0.00201 -0.00814 -0.00615 1.83932 D55 -2.43200 0.00006 0.00157 -0.00170 -0.00016 -2.43216 D56 -2.42246 -0.00025 -0.00059 -0.00999 -0.01056 -2.43302 D57 -0.27602 -0.00080 -0.00252 -0.01820 -0.02070 -0.29673 D58 1.72969 -0.00055 -0.00296 -0.01176 -0.01472 1.71498 D59 1.84739 0.00007 0.00096 -0.00880 -0.00782 1.83957 D60 -2.28936 -0.00048 -0.00097 -0.01701 -0.01796 -2.30732 D61 -0.28364 -0.00023 -0.00141 -0.01057 -0.01198 -0.29562 D62 0.98950 -0.00025 -0.01038 0.02432 0.01392 1.00342 D63 -1.14515 -0.00046 -0.01564 0.03098 0.01531 -1.12984 D64 3.11639 -0.00032 -0.01492 0.02848 0.01355 3.12994 D65 -1.15601 0.00028 -0.01005 0.03333 0.02325 -1.13276 D66 2.99252 0.00007 -0.01531 0.03999 0.02464 3.01716 D67 0.97088 0.00021 -0.01458 0.03749 0.02288 0.99376 D68 3.12247 0.00018 -0.00891 0.02721 0.01829 3.14076 D69 0.98781 -0.00004 -0.01417 0.03386 0.01968 1.00749 D70 -1.03383 0.00010 -0.01345 0.03137 0.01791 -1.01592 D71 0.40227 -0.00156 -0.00368 0.00151 -0.00206 0.40021 D72 2.54529 0.00028 0.00168 -0.00585 -0.00415 2.54114 D73 -1.71493 -0.00051 0.00493 -0.01203 -0.00708 -1.72201 D74 -0.08222 0.00008 -0.00546 0.02199 0.01650 -0.06572 D75 1.99911 0.00083 -0.00468 0.03276 0.02805 2.02715 D76 -2.10090 0.00097 -0.00478 0.03563 0.03087 -2.07003 D77 -3.04706 -0.00118 -0.01123 0.00247 -0.00876 -3.05582 D78 -0.96573 -0.00044 -0.01045 0.01323 0.00279 -0.96294 D79 1.21745 -0.00029 -0.01055 0.01610 0.00561 1.22306 D80 0.03196 0.00018 0.01070 -0.02509 -0.01451 0.01745 D81 2.20534 0.00049 0.00754 -0.02355 -0.01609 2.18925 D82 -2.09619 0.00021 0.00826 -0.02608 -0.01789 -2.11408 D83 -2.11846 -0.00011 0.00370 -0.01337 -0.00971 -2.12817 D84 0.05492 0.00021 0.00054 -0.01182 -0.01129 0.04363 D85 2.03657 -0.00008 0.00126 -0.01435 -0.01308 2.02349 D86 2.15097 -0.00092 0.00122 -0.00831 -0.00714 2.14383 D87 -1.95884 -0.00061 -0.00194 -0.00677 -0.00872 -1.96756 D88 0.02281 -0.00089 -0.00122 -0.00930 -0.01051 0.01230 D89 0.16570 0.00064 -0.00644 0.02543 0.01892 0.18462 D90 2.31119 0.00045 -0.01073 0.02175 0.01104 2.32223 D91 -1.98502 0.00096 -0.00578 0.02091 0.01508 -1.96994 D92 -2.01006 0.00074 -0.00389 0.02866 0.02471 -1.98534 D93 0.13543 0.00054 -0.00818 0.02498 0.01683 0.15226 D94 2.12240 0.00106 -0.00324 0.02414 0.02088 2.14328 D95 2.29459 0.00042 -0.00314 0.02370 0.02049 2.31508 D96 -1.84311 0.00023 -0.00743 0.02002 0.01261 -1.83050 D97 0.14386 0.00074 -0.00249 0.01918 0.01666 0.16052 D98 -0.74903 -0.00044 -0.00236 -0.00620 -0.00856 -0.75759 D99 1.33812 0.00011 -0.00676 0.02151 0.01472 1.35284 D100 -2.91705 0.00073 -0.00370 0.02491 0.02122 -2.89583 D101 -2.90644 0.00003 0.00175 0.00457 0.00632 -2.90012 D102 -0.81929 0.00059 -0.00265 0.03227 0.02960 -0.78969 D103 1.20873 0.00121 0.00041 0.03567 0.03610 1.24482 D104 1.39234 -0.00029 -0.00227 0.00226 -0.00002 1.39232 D105 -2.80369 0.00027 -0.00667 0.02996 0.02326 -2.78043 D106 -0.77567 0.00089 -0.00361 0.03336 0.02976 -0.74591 D107 2.69157 0.00014 0.00773 0.00112 0.00884 2.70041 D108 1.05841 0.00037 0.00972 -0.00847 0.00121 1.05961 D109 -1.18707 -0.00018 0.00807 -0.01361 -0.00555 -1.19262 D110 0.59866 0.00018 0.01491 -0.02071 -0.00585 0.59282 D111 -1.03450 0.00041 0.01690 -0.03031 -0.01348 -1.04798 D112 3.00320 -0.00014 0.01525 -0.03544 -0.02024 2.98297 D113 -1.44745 -0.00016 0.00890 -0.01754 -0.00852 -1.45597 D114 -3.08062 0.00007 0.01089 -0.02713 -0.01615 -3.09677 D115 0.95709 -0.00048 0.00923 -0.03227 -0.02291 0.93418 Item Value Threshold Converged? Maximum Force 0.020810 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.111805 0.001800 NO RMS Displacement 0.027144 0.001200 NO Predicted change in Energy=-1.629007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719170 -0.522355 0.294963 2 6 0 -0.614372 0.213011 -0.308446 3 6 0 -0.812779 1.507457 -1.110926 4 6 0 -1.746493 2.504916 -0.442901 5 6 0 -2.820159 1.799295 0.418485 6 6 0 -3.013429 0.300569 0.128362 7 1 0 -1.834029 -1.520777 -0.173321 8 1 0 -1.174443 3.202020 0.198349 9 1 0 -2.558057 1.924488 1.487321 10 1 0 -3.399866 0.170903 -0.900220 11 6 0 0.727598 0.282304 -0.332742 12 6 0 1.921781 -0.367516 0.230778 13 6 0 3.055797 0.637448 0.540880 14 6 0 2.829373 2.144107 0.267641 15 6 0 1.401279 2.610135 -0.068150 16 6 0 0.758019 1.640923 -1.050186 17 1 0 1.654504 -0.921970 1.151252 18 1 0 3.345448 0.514577 1.602051 19 1 0 3.168609 2.712485 1.156256 20 1 0 0.797431 2.662751 0.861768 21 1 0 -1.514846 -0.707883 1.367155 22 1 0 -3.790984 -0.099653 0.805963 23 1 0 -3.789614 2.315419 0.276379 24 1 0 -2.235689 3.137155 -1.208252 25 1 0 -1.146556 1.291782 -2.147782 26 1 0 1.239647 1.687924 -2.034442 27 1 0 1.426380 3.633528 -0.480218 28 1 0 3.503005 2.447642 -0.559440 29 1 0 3.941457 0.324477 -0.047743 30 1 0 2.298987 -1.133149 -0.481449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457890 0.000000 3 C 2.630247 1.535880 0.000000 4 C 3.116016 2.559805 1.520856 0.000000 5 C 2.572449 2.812511 2.540441 1.546817 0.000000 6 C 1.542746 2.440070 2.799155 2.605880 1.538734 7 H 1.108751 2.124110 3.330504 4.035658 3.513625 8 H 3.765239 3.082968 2.171761 1.106525 2.173587 9 H 2.848243 3.151483 3.157657 2.172853 1.107602 10 H 2.175731 2.847972 2.919553 2.896618 2.174098 11 C 2.651068 1.343978 2.116444 3.327652 3.930927 12 C 3.644807 2.657037 3.576802 4.707541 5.216924 13 C 4.919952 3.790995 4.295493 5.245689 5.990971 14 C 5.272572 3.990036 3.946017 4.644740 5.662055 15 C 4.436388 3.141145 2.684275 3.171746 4.326062 16 C 3.553261 2.114844 1.577628 2.718062 3.871103 17 H 3.503512 2.926892 4.136067 5.084452 5.288180 18 H 5.332359 4.406939 5.063290 5.837048 6.408279 19 H 5.924221 4.764836 4.737474 5.172873 6.102750 20 H 4.098713 3.060035 2.796248 2.863324 3.745533 21 H 1.107143 2.113419 3.397280 3.694867 2.981570 22 H 2.175364 3.380906 3.889340 3.538839 2.167636 23 H 3.512839 3.852830 3.382153 2.174308 1.107439 24 H 3.989794 3.462504 2.165655 1.106708 2.185805 25 H 3.096123 2.197754 1.110402 2.176749 3.105518 26 H 4.366470 2.931181 2.257855 3.481022 4.744606 27 H 5.269417 3.986742 3.151477 3.367831 4.712237 28 H 6.068113 4.691415 4.451301 5.251104 6.431104 29 H 5.733870 4.564643 5.013239 6.104362 6.936275 30 H 4.137810 3.213991 4.129422 5.440855 5.967811 6 7 8 9 10 6 C 0.000000 7 H 2.190730 0.000000 8 H 3.435868 4.783096 0.000000 9 H 2.165928 3.892531 2.282088 0.000000 10 H 1.106403 2.417025 3.917529 3.079619 0.000000 11 C 3.769381 3.136631 3.524849 4.099382 4.167781 12 C 4.981277 3.949610 4.725382 5.186630 5.467081 13 C 6.092550 5.392441 4.958758 5.836744 6.630989 14 C 6.128325 5.947533 4.141802 5.528133 6.637835 15 C 4.986216 5.248115 2.656255 4.308821 5.449145 16 C 4.172451 4.181382 2.780337 4.185178 4.412647 17 H 4.932596 3.779276 5.090998 5.095188 5.563233 18 H 6.530916 5.841369 5.442622 6.070616 7.202688 19 H 6.715020 6.686902 4.474296 5.790099 7.337137 20 H 4.543175 5.049545 2.149237 3.492227 5.189529 21 H 2.190282 1.770802 4.095037 2.834097 3.076777 22 H 1.106305 2.609264 4.256352 2.466071 1.771224 23 H 2.164253 4.329312 2.762476 1.770859 2.476941 24 H 3.230733 4.788396 1.763229 2.973314 3.201381 25 H 3.106211 3.504512 3.025577 3.950522 2.808947 26 H 4.969018 4.817367 3.620176 5.184722 5.011277 27 H 5.584881 6.106662 2.722303 4.761068 5.954731 28 H 6.895427 6.661935 4.798109 6.418676 7.276627 29 H 6.957156 6.064402 5.874797 6.867324 7.392247 30 H 5.536170 4.162574 5.596475 6.067625 5.861129 11 12 13 14 15 11 C 0.000000 12 C 1.471697 0.000000 13 C 2.511942 1.546644 0.000000 14 C 2.871277 2.670830 1.547885 0.000000 15 C 2.437755 3.037546 2.645721 1.539283 0.000000 16 C 1.536716 2.651233 2.969552 2.506067 1.522351 17 H 2.124069 1.107307 2.183567 3.400282 3.745241 18 H 3.263511 2.164556 1.106832 2.168490 3.310698 19 H 3.752522 3.449274 2.167300 1.108047 2.152464 20 H 2.664256 3.293149 3.050416 2.179625 1.110021 21 H 2.983065 3.635603 4.835641 5.311781 4.644688 22 H 4.675481 5.747892 6.891444 7.010947 5.921707 23 H 4.990971 6.310329 7.053028 6.621210 5.210655 24 H 4.206871 5.624774 6.108013 5.368358 3.847742 25 H 2.797476 4.222026 5.031583 4.729561 3.543217 26 H 2.265778 3.133905 3.321775 2.834594 2.177821 27 H 3.426478 4.093811 3.560076 2.178545 1.103524 28 H 3.527459 3.324128 2.165064 1.109043 2.164492 29 H 3.226746 2.153026 1.108522 2.155748 3.417185 30 H 2.120114 1.111641 2.180123 3.403360 3.871546 16 17 18 19 20 16 C 0.000000 17 H 3.495488 0.000000 18 H 3.872700 2.264106 0.000000 19 H 3.439124 3.937233 2.249623 0.000000 20 H 2.168238 3.697108 3.413951 2.389912 0.000000 21 H 4.065261 3.183901 5.017174 5.803287 4.118643 22 H 5.212324 5.518040 7.206919 7.514436 5.356076 23 H 4.784944 6.394100 7.477268 7.024864 4.637273 24 H 3.350520 6.097324 6.776784 5.914193 3.702683 25 H 2.225763 4.861097 5.902829 5.617447 3.836148 26 H 1.096784 4.139119 4.362937 3.866674 3.087697 27 H 2.177624 4.844203 4.212662 2.561587 1.771697 28 H 2.902857 4.206865 2.904067 1.767929 3.063696 29 H 3.587785 2.867294 1.764421 2.783790 4.022392 30 H 3.223898 1.767956 2.855005 4.269335 4.297413 21 22 23 24 25 21 H 0.000000 22 H 2.421917 0.000000 23 H 3.937603 2.472455 0.000000 24 H 4.683658 4.117393 2.300883 0.000000 25 H 4.060675 4.201630 3.729630 2.339728 0.000000 26 H 4.989789 6.047362 5.570199 3.854974 2.421516 27 H 5.559807 6.543072 5.432904 3.766586 3.858050 28 H 6.232812 7.845720 7.341551 5.816270 5.047501 29 H 5.730528 7.790978 7.989891 6.885860 5.588714 30 H 4.259520 6.309777 7.038322 6.271126 4.530863 26 27 28 29 30 26 H 0.000000 27 H 2.497170 0.000000 28 H 2.806349 2.392692 0.000000 29 H 3.620185 4.178812 2.227533 0.000000 30 H 3.390050 4.845891 3.778599 2.238411 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772460 1.590355 -0.144343 2 6 0 -0.656265 0.797335 0.356328 3 6 0 -0.823121 -0.630240 0.897730 4 6 0 -1.690185 -1.520199 0.020704 5 6 0 -2.765728 -0.707253 -0.737564 6 6 0 -3.033933 0.703115 -0.183819 7 1 0 -1.946064 2.479294 0.495171 8 1 0 -1.067786 -2.064074 -0.714971 9 1 0 -2.464290 -0.621645 -1.799915 10 1 0 -3.458429 0.624747 0.834900 11 6 0 0.685989 0.774834 0.420563 12 6 0 1.867855 1.562187 0.034352 13 6 0 3.054330 0.675422 -0.410657 14 6 0 2.885777 -0.863146 -0.429249 15 6 0 1.469550 -1.436420 -0.242035 16 6 0 0.753166 -0.691403 0.875683 17 1 0 1.606048 2.267775 -0.777888 18 1 0 3.372117 1.004194 -1.418625 19 1 0 3.277962 -1.243315 -1.393320 20 1 0 0.898681 -1.337683 -1.188875 21 1 0 -1.542277 1.979514 -1.154954 22 1 0 -3.806251 1.193074 -0.806215 23 1 0 -3.715590 -1.276592 -0.731630 24 1 0 -2.175344 -2.301528 0.636291 25 1 0 -1.199085 -0.623734 1.942528 26 1 0 1.204640 -0.902613 1.852667 27 1 0 1.526445 -2.516929 -0.025173 28 1 0 3.545287 -1.289846 0.353662 29 1 0 3.906066 0.906290 0.260213 30 1 0 2.188018 2.195553 0.889974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8820821 0.6659721 0.5527787 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8123785906 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000188 0.000068 -0.001258 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.169331052590E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0004 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 -0.005909303 -0.004594094 0.001933341 2 6 0.007033193 0.004424477 -0.003930226 3 6 -0.000515255 -0.000430179 -0.004056341 4 6 0.000116375 -0.001525282 0.000523943 5 6 0.000240867 0.000803212 0.000248217 6 6 -0.002078988 -0.000263379 0.000724945 7 1 -0.000979963 -0.000782296 0.000392331 8 1 0.000018979 0.000179093 -0.000108778 9 1 0.000241043 -0.000305202 -0.000257779 10 1 0.000267346 0.000198003 -0.000335144 11 6 0.003705771 -0.000596742 0.000079784 12 6 -0.002706345 0.001748684 -0.002040415 13 6 -0.000386639 0.001053796 -0.000632787 14 6 0.000242749 -0.000817864 -0.000286348 15 6 0.000391189 0.001442438 0.000044292 16 6 0.000424210 0.000254044 0.004184096 17 1 -0.000291220 -0.000515219 0.000959906 18 1 -0.000826834 0.000296772 0.000144158 19 1 0.000794493 -0.000092052 -0.000216397 20 1 0.000381571 0.000143555 -0.000381010 21 1 -0.000193894 -0.000612378 0.001789184 22 1 -0.000231022 -0.000232767 -0.000481559 23 1 0.000468263 -0.000075838 0.000547904 24 1 0.000570251 -0.000715914 0.000141184 25 1 -0.000185921 0.002185525 0.001213189 26 1 -0.000274534 -0.001757255 -0.000860759 27 1 0.000057922 0.000546565 -0.000051335 28 1 -0.000825622 -0.000260990 -0.000006774 29 1 0.000775152 0.000315231 0.000622835 30 1 -0.000323834 -0.000013943 0.000096343 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033193 RMS 0.001645208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010121393 RMS 0.000877180 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.54D-03 DEPred=-1.63D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 4.0351D+00 6.4772D-01 Trust test= 9.44D-01 RLast= 2.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00361 0.00578 0.00749 0.00920 Eigenvalues --- 0.01097 0.01375 0.02161 0.02288 0.02498 Eigenvalues --- 0.02760 0.02980 0.03269 0.03464 0.03809 Eigenvalues --- 0.03868 0.03954 0.04165 0.04184 0.04639 Eigenvalues --- 0.04953 0.05000 0.05317 0.05413 0.05612 Eigenvalues --- 0.05728 0.05940 0.07120 0.07443 0.07856 Eigenvalues --- 0.07880 0.08188 0.08382 0.08706 0.08827 Eigenvalues --- 0.09151 0.09201 0.09546 0.09697 0.09785 Eigenvalues --- 0.09964 0.10084 0.11474 0.11912 0.12254 Eigenvalues --- 0.12477 0.12929 0.14442 0.17016 0.17739 Eigenvalues --- 0.18757 0.19206 0.19826 0.20147 0.20408 Eigenvalues --- 0.20682 0.21132 0.21666 0.22020 0.23570 Eigenvalues --- 0.24920 0.25381 0.26442 0.26848 0.27045 Eigenvalues --- 0.28484 0.29363 0.32044 0.33635 0.34384 Eigenvalues --- 0.34917 0.35580 0.37834 0.38456 0.41492 Eigenvalues --- 0.41825 0.44277 0.48045 0.48808 0.50610 Eigenvalues --- 0.55524 0.61743 0.65293 0.66623 RFO step: Lambda=-1.10115654D-03 EMin= 2.84837690D-03 Quartic linear search produced a step of -0.00959. Iteration 1 RMS(Cart)= 0.03613588 RMS(Int)= 0.00052936 Iteration 2 RMS(Cart)= 0.00073781 RMS(Int)= 0.00008199 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75501 0.01012 0.00049 0.01797 0.01838 2.77340 R2 2.91537 0.00078 0.00000 0.00086 0.00087 2.91624 R3 2.09524 0.00064 0.00004 -0.00149 -0.00145 2.09379 R4 2.09220 0.00180 0.00001 0.00567 0.00567 2.09787 R5 2.90239 -0.00012 -0.00006 0.00115 0.00103 2.90343 R6 2.53975 0.00091 0.00003 0.00031 0.00031 2.54006 R7 2.87400 -0.00111 -0.00011 0.00126 0.00123 2.87523 R8 2.98128 0.00040 -0.00023 -0.00087 -0.00107 2.98021 R9 2.09836 -0.00150 -0.00001 -0.00332 -0.00333 2.09503 R10 2.92306 0.00078 -0.00002 0.00054 0.00060 2.92366 R11 2.09103 0.00006 -0.00003 0.00375 0.00372 2.09475 R12 2.09137 -0.00076 -0.00007 -0.00321 -0.00328 2.08809 R13 2.90779 0.00075 -0.00001 0.00031 0.00024 2.90802 R14 2.09307 -0.00023 0.00001 -0.00160 -0.00159 2.09147 R15 2.09276 -0.00052 0.00000 -0.00247 -0.00247 2.09028 R16 2.09080 0.00019 -0.00002 0.00251 0.00249 2.09329 R17 2.09061 -0.00005 0.00003 -0.00285 -0.00282 2.08780 R18 2.78110 -0.00324 0.00044 -0.00443 -0.00401 2.77710 R19 2.90397 -0.00007 -0.00001 -0.00180 -0.00190 2.90207 R20 2.92273 0.00065 0.00008 -0.00193 -0.00180 2.92093 R21 2.09251 0.00113 -0.00003 0.00489 0.00486 2.09737 R22 2.10070 -0.00016 0.00002 -0.00217 -0.00214 2.09855 R23 2.92508 -0.00127 -0.00006 -0.00336 -0.00335 2.92173 R24 2.09161 -0.00011 0.00001 -0.00126 -0.00125 2.09036 R25 2.09480 0.00020 -0.00003 0.00181 0.00179 2.09659 R26 2.90882 -0.00067 0.00009 -0.00642 -0.00631 2.90251 R27 2.09391 0.00002 -0.00001 0.00069 0.00068 2.09459 R28 2.09579 -0.00057 0.00002 -0.00075 -0.00073 2.09505 R29 2.87683 0.00072 0.00023 -0.01064 -0.01044 2.86639 R30 2.09764 -0.00052 0.00001 0.00204 0.00204 2.09968 R31 2.08536 0.00053 -0.00001 0.00180 0.00179 2.08714 R32 2.07262 0.00058 -0.00004 0.00205 0.00201 2.07463 A1 1.89863 -0.00074 -0.00006 -0.00765 -0.00785 1.89078 A2 1.93682 0.00117 0.00001 0.00886 0.00900 1.94582 A3 1.92357 0.00034 0.00008 -0.00156 -0.00158 1.92198 A4 1.92604 -0.00021 -0.00006 0.00154 0.00162 1.92766 A5 1.92708 -0.00040 0.00003 -0.00361 -0.00371 1.92337 A6 1.85171 -0.00014 0.00000 0.00271 0.00274 1.85446 A7 2.14537 -0.00056 0.00009 -0.00358 -0.00355 2.14182 A8 1.64696 -0.00046 -0.00005 -0.00012 -0.00029 1.64667 A9 1.98511 -0.00082 -0.00002 -0.01202 -0.01211 1.97300 A10 1.49328 0.00042 0.00006 0.00047 0.00039 1.49367 A11 1.94230 0.00058 -0.00003 0.01629 0.01624 1.95854 A12 2.13991 -0.00043 0.00000 -0.00808 -0.00816 2.13175 A13 1.93156 0.00009 0.00002 -0.00256 -0.00242 1.92914 A14 1.93015 0.00029 -0.00003 0.00893 0.00891 1.93906 A15 1.95149 0.00164 0.00009 0.00274 0.00270 1.95419 A16 1.92873 -0.00076 -0.00015 -0.00313 -0.00323 1.92550 A17 1.92015 -0.00053 0.00002 -0.00104 -0.00099 1.91916 A18 1.90023 -0.00022 -0.00002 -0.00017 -0.00022 1.90002 A19 1.91654 -0.00050 0.00004 0.00097 0.00113 1.91767 A20 1.84355 0.00028 0.00001 0.00049 0.00048 1.84404 A21 2.01142 0.00072 0.00014 -0.00921 -0.00927 2.00215 A22 1.89818 -0.00005 -0.00001 0.00087 0.00089 1.89907 A23 1.90030 -0.00034 -0.00007 0.00395 0.00398 1.90427 A24 1.89839 -0.00010 0.00001 0.00346 0.00351 1.90190 A25 1.89630 -0.00034 -0.00006 0.00201 0.00202 1.89832 A26 1.85282 0.00008 -0.00001 -0.00046 -0.00052 1.85231 A27 1.97557 -0.00058 0.00002 -0.01096 -0.01110 1.96447 A28 1.90805 0.00033 -0.00004 -0.00113 -0.00124 1.90680 A29 1.90765 -0.00001 0.00000 0.00660 0.00670 1.91435 A30 1.91060 -0.00021 0.00007 -0.00476 -0.00477 1.90583 A31 1.90197 0.00064 -0.00001 0.00964 0.00976 1.91173 A32 1.85618 -0.00013 -0.00004 0.00142 0.00137 1.85756 A33 1.64465 0.00028 -0.00005 0.00129 0.00112 1.64577 A34 2.15685 0.00009 0.00002 0.00435 0.00426 2.16111 A35 1.96581 -0.00024 -0.00005 0.00148 0.00127 1.96708 A36 1.92147 0.00005 0.00006 -0.00405 -0.00397 1.91750 A37 1.91147 -0.00018 -0.00003 0.00427 0.00435 1.91581 A38 1.91311 0.00044 0.00001 -0.00136 -0.00135 1.91175 A39 1.90412 -0.00010 0.00001 0.00261 0.00267 1.90679 A40 1.84381 0.00004 0.00001 -0.00316 -0.00319 1.84061 A41 2.08268 0.00073 0.00001 -0.00040 -0.00053 2.08215 A42 1.88806 -0.00009 0.00005 -0.00078 -0.00066 1.88741 A43 1.87118 0.00003 0.00000 0.00117 0.00118 1.87236 A44 1.89186 -0.00042 -0.00003 -0.00059 -0.00060 1.89126 A45 1.87334 -0.00040 -0.00003 0.00097 0.00100 1.87434 A46 1.84281 0.00011 -0.00001 -0.00033 -0.00036 1.84245 A47 2.05886 -0.00029 0.00007 0.00217 0.00205 2.06091 A48 1.88909 -0.00002 0.00009 -0.00378 -0.00363 1.88546 A49 1.88514 0.00008 -0.00010 0.00257 0.00253 1.88767 A50 1.87936 0.00022 -0.00004 0.00132 0.00130 1.88066 A51 1.89439 0.00009 0.00000 -0.00045 -0.00037 1.89402 A52 1.84598 -0.00006 -0.00003 -0.00237 -0.00243 1.84355 A53 1.91771 -0.00079 0.00005 0.00211 0.00208 1.91978 A54 1.91378 0.00015 -0.00005 0.00328 0.00316 1.91695 A55 1.91891 0.00021 -0.00001 -0.00240 -0.00231 1.91660 A56 1.91849 0.00027 -0.00018 0.00384 0.00367 1.92215 A57 1.93816 0.00039 0.00020 -0.00675 -0.00653 1.93163 A58 1.85588 -0.00020 -0.00003 -0.00005 -0.00008 1.85580 A59 1.49419 -0.00025 0.00002 0.00125 0.00116 1.49535 A60 2.09371 0.00035 -0.00010 0.00540 0.00520 2.09891 A61 1.98920 -0.00031 0.00012 -0.00644 -0.00623 1.98297 A62 1.84426 0.00075 -0.00010 0.01343 0.01323 1.85749 A63 2.05505 -0.00036 -0.00002 -0.00830 -0.00828 2.04677 A64 1.94557 -0.00014 0.00006 -0.00325 -0.00315 1.94242 A65 3.79233 -0.00102 0.00004 -0.00369 -0.00384 3.78849 A66 3.80150 0.00038 -0.00003 0.00564 0.00538 3.80688 A67 3.02712 -0.00037 0.00000 -0.01423 -0.01432 3.01280 A68 2.99010 -0.00002 -0.00024 0.00167 0.00135 2.99145 D1 -0.11624 -0.00052 0.00000 -0.00367 -0.00384 -0.12008 D2 2.00588 -0.00052 -0.00011 -0.00117 -0.00132 2.00456 D3 -2.23132 0.00024 -0.00006 0.00662 0.00662 -2.22470 D4 -0.75253 0.00075 0.00020 -0.02311 -0.02270 -0.77523 D5 1.38216 0.00032 0.00027 -0.03757 -0.03718 1.34498 D6 -2.87586 0.00034 0.00020 -0.03279 -0.03246 -2.90831 D7 -2.88121 -0.00008 0.00026 -0.03010 -0.02977 -2.91098 D8 -0.74652 -0.00052 0.00033 -0.04456 -0.04425 -0.79077 D9 1.27865 -0.00050 0.00026 -0.03978 -0.03953 1.23912 D10 1.36040 0.00045 0.00028 -0.03218 -0.03187 1.32853 D11 -2.78810 0.00002 0.00035 -0.04664 -0.04635 -2.83444 D12 -0.76293 0.00004 0.00028 -0.04186 -0.04162 -0.80455 D13 -0.11211 -0.00033 0.00017 -0.03407 -0.03398 -0.14609 D14 2.16407 -0.00026 0.00006 -0.02428 -0.02424 2.13983 D15 -2.22212 0.00033 0.00009 -0.01912 -0.01899 -2.24111 D16 0.54506 0.00073 0.00021 -0.04544 -0.04508 0.49998 D17 2.31788 0.00020 0.00019 -0.05410 -0.05360 2.26427 D18 -2.19460 0.00001 0.00015 -0.05681 -0.05630 -2.25091 D19 3.03171 0.00049 0.00019 -0.02163 -0.02156 3.01014 D20 -1.47866 -0.00004 0.00017 -0.03029 -0.03009 -1.50875 D21 0.29204 -0.00023 0.00012 -0.03300 -0.03279 0.25926 D22 -1.41617 0.00020 0.00017 -0.02237 -0.02241 -1.43858 D23 0.35665 -0.00032 0.00015 -0.03103 -0.03094 0.32571 D24 2.12735 -0.00051 0.00011 -0.03374 -0.03364 2.09371 D25 0.80061 0.00006 -0.00019 0.02020 0.02000 0.82061 D26 2.96135 -0.00039 -0.00016 0.00904 0.00881 2.97016 D27 -1.39529 0.00012 -0.00017 0.01983 0.01968 -1.37561 D28 -2.22651 0.00043 -0.00019 0.03443 0.03433 -2.19218 D29 -0.06577 -0.00002 -0.00016 0.02327 0.02314 -0.04264 D30 1.86077 0.00049 -0.00017 0.03406 0.03401 1.89478 D31 0.06751 0.00003 0.00016 -0.02385 -0.02373 0.04378 D32 0.61521 -0.00056 0.00026 -0.03449 -0.03436 0.58085 D33 2.65859 -0.00015 0.00023 -0.03777 -0.03768 2.62091 D34 -1.74382 -0.00029 0.00028 -0.04355 -0.04336 -1.78718 D35 -0.52514 -0.00039 0.00016 -0.01039 -0.01012 -0.53526 D36 1.59454 -0.00008 0.00010 -0.01091 -0.01081 1.58372 D37 -2.65961 -0.00050 0.00004 -0.01278 -0.01271 -2.67233 D38 -2.27785 -0.00009 0.00010 0.00234 0.00260 -2.27525 D39 -0.15817 0.00022 0.00003 0.00182 0.00191 -0.15626 D40 1.87086 -0.00020 -0.00003 -0.00005 0.00001 1.87088 D41 1.67643 -0.00018 0.00012 -0.00001 0.00020 1.67663 D42 -2.48708 0.00012 0.00005 -0.00054 -0.00049 -2.48757 D43 -0.45804 -0.00030 -0.00001 -0.00240 -0.00239 -0.46043 D44 0.05752 0.00004 0.00014 -0.02030 -0.02020 0.03731 D45 -1.78501 -0.00072 0.00026 -0.03701 -0.03667 -1.82168 D46 2.12540 -0.00052 0.00014 -0.02989 -0.02974 2.09566 D47 2.07241 -0.00077 0.00016 -0.03625 -0.03622 2.03619 D48 0.22989 -0.00153 0.00028 -0.05296 -0.05269 0.17719 D49 -2.14289 -0.00133 0.00016 -0.04584 -0.04576 -2.18865 D50 -1.88131 -0.00075 0.00016 -0.03847 -0.03836 -1.91967 D51 2.55935 -0.00151 0.00027 -0.05517 -0.05483 2.50452 D52 0.18658 -0.00131 0.00016 -0.04805 -0.04790 0.13868 D53 -0.29696 -0.00054 -0.00004 -0.01347 -0.01351 -0.31048 D54 1.83932 -0.00021 0.00006 -0.01473 -0.01472 1.82461 D55 -2.43216 -0.00033 0.00000 -0.01269 -0.01270 -2.44486 D56 -2.43302 -0.00051 0.00010 -0.01121 -0.01107 -2.44408 D57 -0.29673 -0.00018 0.00020 -0.01247 -0.01227 -0.30900 D58 1.71498 -0.00029 0.00014 -0.01043 -0.01026 1.70472 D59 1.83957 -0.00045 0.00008 -0.01225 -0.01214 1.82743 D60 -2.30732 -0.00012 0.00017 -0.01350 -0.01334 -2.32067 D61 -0.29562 -0.00024 0.00011 -0.01146 -0.01133 -0.30695 D62 1.00342 0.00037 -0.00013 0.03418 0.03395 1.03737 D63 -1.12984 0.00051 -0.00015 0.04664 0.04645 -1.08339 D64 3.12994 0.00042 -0.00013 0.04218 0.04200 -3.11125 D65 -1.13276 0.00001 -0.00022 0.03682 0.03657 -1.09618 D66 3.01716 0.00015 -0.00024 0.04928 0.04907 3.06623 D67 0.99376 0.00006 -0.00022 0.04482 0.04462 1.03838 D68 3.14076 0.00016 -0.00018 0.03445 0.03422 -3.10821 D69 1.00749 0.00030 -0.00019 0.04692 0.04672 1.05421 D70 -1.01592 0.00021 -0.00017 0.04245 0.04227 -0.97365 D71 0.40021 -0.00070 0.00002 -0.00876 -0.00873 0.39148 D72 2.54114 -0.00025 0.00004 -0.01243 -0.01248 2.52867 D73 -1.72201 -0.00028 0.00007 -0.01610 -0.01610 -1.73811 D74 -0.06572 -0.00002 -0.00016 0.02318 0.02307 -0.04265 D75 2.02715 0.00033 -0.00027 0.03013 0.02988 2.05703 D76 -2.07003 0.00052 -0.00030 0.03116 0.03082 -2.03921 D77 -3.05582 0.00000 0.00008 0.02151 0.02172 -3.03409 D78 -0.96294 0.00035 -0.00003 0.02846 0.02853 -0.93442 D79 1.22306 0.00054 -0.00005 0.02949 0.02948 1.25253 D80 0.01745 0.00018 0.00014 -0.02364 -0.02353 -0.00608 D81 2.18925 0.00007 0.00015 -0.02548 -0.02537 2.16387 D82 -2.11408 0.00016 0.00017 -0.02566 -0.02552 -2.13960 D83 -2.12817 -0.00004 0.00009 -0.01846 -0.01832 -2.14649 D84 0.04363 -0.00015 0.00011 -0.02030 -0.02017 0.02346 D85 2.02349 -0.00005 0.00013 -0.02048 -0.02032 2.00317 D86 2.14383 -0.00028 0.00007 -0.01538 -0.01524 2.12859 D87 -1.96756 -0.00038 0.00008 -0.01722 -0.01708 -1.98464 D88 0.01230 -0.00029 0.00010 -0.01741 -0.01723 -0.00493 D89 0.18462 0.00041 -0.00018 0.03205 0.03194 0.21656 D90 2.32223 0.00047 -0.00011 0.03223 0.03214 2.35437 D91 -1.96994 0.00043 -0.00014 0.02886 0.02875 -1.94119 D92 -1.98534 0.00035 -0.00024 0.03399 0.03381 -1.95153 D93 0.15226 0.00042 -0.00016 0.03417 0.03401 0.18627 D94 2.14328 0.00037 -0.00020 0.03080 0.03062 2.17390 D95 2.31508 0.00063 -0.00020 0.03417 0.03402 2.34910 D96 -1.83050 0.00070 -0.00012 0.03435 0.03422 -1.79628 D97 0.16052 0.00065 -0.00016 0.03098 0.03083 0.19135 D98 -0.75759 0.00010 0.00008 -0.00788 -0.00778 -0.76537 D99 1.35284 0.00003 -0.00014 0.00030 0.00012 1.35296 D100 -2.89583 0.00000 -0.00020 0.00076 0.00053 -2.89530 D101 -2.90012 0.00016 -0.00006 -0.00547 -0.00548 -2.90560 D102 -0.78969 0.00009 -0.00028 0.00270 0.00242 -0.78727 D103 1.24482 0.00006 -0.00035 0.00317 0.00283 1.24766 D104 1.39232 0.00008 0.00000 -0.00315 -0.00312 1.38921 D105 -2.78043 0.00001 -0.00022 0.00503 0.00478 -2.77565 D106 -0.74591 -0.00002 -0.00029 0.00549 0.00519 -0.74072 D107 2.70041 0.00011 -0.00008 -0.00778 -0.00804 2.69237 D108 1.05961 -0.00016 -0.00001 -0.01904 -0.01914 1.04047 D109 -1.19262 -0.00016 0.00005 -0.01613 -0.01617 -1.20879 D110 0.59282 0.00026 0.00006 -0.01563 -0.01566 0.57716 D111 -1.04798 -0.00001 0.00013 -0.02690 -0.02677 -1.07475 D112 2.98297 -0.00001 0.00019 -0.02399 -0.02379 2.95918 D113 -1.45597 0.00010 0.00008 -0.01386 -0.01386 -1.46984 D114 -3.09677 -0.00017 0.00015 -0.02512 -0.02497 -3.12174 D115 0.93418 -0.00017 0.00022 -0.02221 -0.02199 0.91218 Item Value Threshold Converged? Maximum Force 0.010121 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.144648 0.001800 NO RMS Displacement 0.036205 0.001200 NO Predicted change in Energy=-6.013740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732196 -0.542994 0.266729 2 6 0 -0.616475 0.203360 -0.326588 3 6 0 -0.815083 1.508901 -1.111908 4 6 0 -1.732089 2.495754 -0.404657 5 6 0 -2.801737 1.779226 0.453285 6 6 0 -3.017497 0.295770 0.105583 7 1 0 -1.855481 -1.535616 -0.209857 8 1 0 -1.141952 3.169998 0.247943 9 1 0 -2.517341 1.861125 1.519740 10 1 0 -3.377704 0.215132 -0.938828 11 6 0 0.725190 0.284831 -0.331114 12 6 0 1.910629 -0.355245 0.255989 13 6 0 3.040709 0.652590 0.566389 14 6 0 2.830445 2.149205 0.240202 15 6 0 1.410740 2.620809 -0.107869 16 6 0 0.755868 1.636943 -1.058615 17 1 0 1.627749 -0.893254 1.184621 18 1 0 3.297738 0.562395 1.638499 19 1 0 3.180030 2.742073 1.109031 20 1 0 0.806918 2.715645 0.820007 21 1 0 -1.533248 -0.736942 1.341544 22 1 0 -3.816459 -0.121047 0.744754 23 1 0 -3.765284 2.312621 0.350369 24 1 0 -2.222877 3.152290 -1.145636 25 1 0 -1.165692 1.325871 -2.147600 26 1 0 1.228716 1.664672 -2.049028 27 1 0 1.450733 3.629148 -0.556763 28 1 0 3.506051 2.418645 -0.596503 29 1 0 3.942706 0.316483 0.014711 30 1 0 2.295722 -1.136377 -0.433041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467618 0.000000 3 C 2.636666 1.536428 0.000000 4 C 3.112033 2.550639 1.521507 0.000000 5 C 2.563480 2.804805 2.543561 1.547134 0.000000 6 C 1.543208 2.441356 2.793671 2.598566 1.538860 7 H 1.107985 2.138410 3.341437 4.037959 3.510461 8 H 3.759661 3.067108 2.171470 1.108492 2.175155 9 H 2.822460 3.125765 3.153937 2.173172 1.106758 10 H 2.176194 2.828315 2.875904 2.862625 2.171660 11 C 2.661101 1.344144 2.116702 3.306329 3.909951 12 C 3.647677 2.652865 3.574310 4.672692 5.176997 13 C 4.929487 3.791333 4.291513 5.207666 5.951158 14 C 5.297768 3.998603 3.940567 4.620894 5.648342 15 C 4.475268 3.162515 2.683044 3.159288 4.332219 16 C 3.563583 2.115266 1.577061 2.712038 3.868158 17 H 3.500634 2.919393 4.124539 5.029880 5.224687 18 H 5.329529 4.394489 5.037451 5.762944 6.331588 19 H 5.969180 4.787433 4.734365 5.145954 6.094146 20 H 4.167967 3.106816 2.796322 2.827492 3.746166 21 H 1.110146 2.123041 3.402793 3.679548 2.954517 22 H 2.179609 3.390120 3.887439 3.537427 2.173857 23 H 3.506420 3.849968 3.389381 2.176576 1.106130 24 H 3.986311 3.456524 2.164198 1.104972 2.185620 25 H 3.105249 2.208565 1.108641 2.174231 3.105926 26 H 4.359303 2.916670 2.253790 3.487265 4.745445 27 H 5.311869 4.007787 3.152389 3.382023 4.746147 28 H 6.079121 4.687810 4.445838 5.242219 6.426438 29 H 5.745149 4.573337 5.032662 6.093308 6.915163 30 H 4.131091 3.207354 4.139501 5.423693 5.938890 6 7 8 9 10 6 C 0.000000 7 H 2.191748 0.000000 8 H 3.434985 4.781370 0.000000 9 H 2.168025 3.868774 2.285238 0.000000 10 H 1.107721 2.431806 3.890790 3.081245 0.000000 11 C 3.768094 3.160473 3.485070 4.052699 4.148242 12 C 4.973216 3.974151 4.663223 5.110409 5.451550 13 C 6.086175 5.418808 4.892177 5.767266 6.607047 14 C 6.136104 5.978157 4.101465 5.506271 6.608470 15 C 5.006062 5.287199 2.635232 4.319265 5.422820 16 C 4.170418 4.195791 2.767503 4.172777 4.372907 17 H 4.914917 3.806585 5.005859 4.988054 5.549065 18 H 6.504084 5.862912 5.333300 5.959526 7.164128 19 H 6.738000 6.737541 4.427654 5.779688 7.320043 20 H 4.581740 5.120762 2.081294 3.502931 5.182386 21 H 2.190226 1.774417 4.075936 2.783908 3.083595 22 H 1.104815 2.599561 4.269753 2.493455 1.771996 23 H 2.164900 4.332450 2.761785 1.768795 2.492330 24 H 3.218179 4.794489 1.763739 2.976247 3.162798 25 H 3.093077 3.524027 3.023242 3.944976 2.754609 26 H 4.954449 4.810058 3.627967 5.177609 4.955080 27 H 5.613839 6.142164 2.753249 4.814912 5.925815 28 H 6.896100 6.673207 4.783466 6.408632 7.235934 29 H 6.960827 6.090950 5.835297 6.810524 7.382948 30 H 5.529147 4.176325 5.552135 5.996995 5.854073 11 12 13 14 15 11 C 0.000000 12 C 1.469577 0.000000 13 C 2.510456 1.545690 0.000000 14 C 2.869563 2.668067 1.546113 0.000000 15 C 2.444711 3.039602 2.642973 1.535944 0.000000 16 C 1.535709 2.651503 2.971546 2.500641 1.516829 17 H 2.121309 1.109879 2.183644 3.405138 3.750502 18 H 3.251834 2.162745 1.106173 2.166002 3.293574 19 H 3.760092 3.454336 2.163286 1.108407 2.150799 20 H 2.690839 3.311595 3.051285 2.179838 1.111103 21 H 2.990376 3.631035 4.842804 5.346459 4.694929 22 H 4.684955 5.752676 6.902976 7.042013 5.963921 23 H 4.974003 6.272352 7.008845 6.598673 5.205400 24 H 4.192477 5.599396 6.073292 5.335053 3.816099 25 H 2.821138 4.250547 5.051025 4.727430 3.532050 26 H 2.260249 3.139773 3.338867 2.835645 2.171504 27 H 3.429546 4.092366 3.556598 2.174624 1.104470 28 H 3.515221 3.311582 2.165135 1.108655 2.161009 29 H 3.236203 2.153780 1.109467 2.155653 3.425755 30 H 2.120565 1.110507 2.180428 3.396209 3.873677 16 17 18 19 20 16 C 0.000000 17 H 3.492017 0.000000 18 H 3.858779 2.261367 0.000000 19 H 3.434612 3.953592 2.246150 0.000000 20 H 2.166893 3.718987 3.392728 2.390794 0.000000 21 H 4.078743 3.168748 5.011476 5.862815 4.203420 22 H 5.220042 5.516265 7.202615 7.568422 5.424767 23 H 4.783575 6.329172 7.389780 6.999813 4.613893 24 H 3.343168 6.051764 6.703444 5.868834 3.637866 25 H 2.230482 4.881755 5.902513 5.612181 3.824834 26 H 1.097849 4.142306 4.369636 3.865456 3.084448 27 H 2.168773 4.849317 4.199474 2.559734 1.773268 28 H 2.896223 4.203463 2.912781 1.766279 3.062683 29 H 3.612697 2.862024 1.764411 2.768158 4.029597 30 H 3.233233 1.766954 2.860269 4.266422 4.315639 21 22 23 24 25 21 H 0.000000 22 H 2.438962 0.000000 23 H 3.906948 2.465948 0.000000 24 H 4.667738 4.102172 2.306967 0.000000 25 H 4.069941 4.181608 3.737834 2.336103 0.000000 26 H 4.989206 6.037201 5.578259 3.865568 2.420267 27 H 5.618759 6.595545 5.455544 3.750943 3.831648 28 H 6.253662 7.865631 7.333492 5.801758 5.042345 29 H 5.732039 7.805706 7.969338 6.884957 5.638279 30 H 4.239070 6.306889 7.017486 6.270423 4.580805 26 27 28 29 30 26 H 0.000000 27 H 2.476956 0.000000 28 H 2.804382 2.385630 0.000000 29 H 3.666384 4.184527 2.232338 0.000000 30 H 3.405260 4.841440 3.758962 2.241392 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802292 1.586488 -0.113597 2 6 0 -0.666838 0.795450 0.375185 3 6 0 -0.819049 -0.642064 0.895759 4 6 0 -1.659539 -1.520822 -0.018760 5 6 0 -2.739273 -0.707259 -0.771032 6 6 0 -3.045011 0.672862 -0.162852 7 1 0 -1.993319 2.465217 0.533685 8 1 0 -1.014251 -2.032211 -0.760945 9 1 0 -2.418251 -0.574258 -1.821827 10 1 0 -3.440954 0.539191 0.863017 11 6 0 0.676492 0.777787 0.418466 12 6 0 1.843307 1.571648 0.008609 13 6 0 3.034910 0.694196 -0.437842 14 6 0 2.895442 -0.845242 -0.403990 15 6 0 1.493104 -1.440008 -0.206948 16 6 0 0.757408 -0.683790 0.882848 17 1 0 1.560596 2.260330 -0.814570 18 1 0 3.319544 0.995817 -1.463331 19 1 0 3.302910 -1.247561 -1.353029 20 1 0 0.924047 -1.387473 -1.159819 21 1 0 -1.581119 1.987680 -1.124810 22 1 0 -3.845197 1.164081 -0.745109 23 1 0 -3.675474 -1.295220 -0.807805 24 1 0 -2.136878 -2.327006 0.567054 25 1 0 -1.210645 -0.673189 1.932469 26 1 0 1.200405 -0.874467 1.869087 27 1 0 1.573405 -2.511617 0.048119 28 1 0 3.558519 -1.234707 0.394610 29 1 0 3.900167 0.962950 0.202485 30 1 0 2.164518 2.226958 0.845639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8793312 0.6675737 0.5543235 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9809825052 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000884 0.000359 -0.004298 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.161183701277E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0004 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 -0.001408816 -0.001136160 0.001077546 2 6 0.002042449 0.001163080 -0.001000253 3 6 -0.001145755 -0.000674172 -0.003298213 4 6 0.000292233 -0.000389851 0.001378382 5 6 0.000348806 0.000440189 -0.000201224 6 6 -0.000952549 -0.000064819 -0.000449531 7 1 -0.000228440 -0.000123925 0.000172692 8 1 -0.000527764 -0.000212081 -0.000378991 9 1 0.000243422 -0.000394598 0.000082997 10 1 -0.000009074 -0.000173678 0.000231086 11 6 0.001465494 -0.001026165 -0.000457332 12 6 -0.002125397 0.000429168 -0.000664769 13 6 0.000211442 0.000297959 -0.000779069 14 6 0.002032890 -0.000453147 0.000412808 15 6 -0.000373442 0.003899181 0.001464227 16 6 -0.000397333 -0.001431557 0.002053238 17 1 0.000078372 -0.000116942 0.000255296 18 1 -0.000677205 0.000207562 0.000554684 19 1 0.000806995 0.000134799 -0.000172531 20 1 0.000588433 -0.000065455 -0.000670029 21 1 -0.000085317 -0.000502754 -0.000088217 22 1 -0.000098887 -0.000092145 -0.000031556 23 1 0.000150514 0.000285708 0.000299725 24 1 0.000097493 -0.000213146 -0.000299887 25 1 0.000207994 0.001279187 0.001035970 26 1 -0.000252052 -0.001863862 -0.001016658 27 1 -0.000018965 0.000923316 0.000426365 28 1 -0.000553078 -0.000392987 -0.000343985 29 1 0.000416208 0.000439707 0.000814934 30 1 -0.000128672 -0.000172409 -0.000407706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899181 RMS 0.000936872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003957799 RMS 0.000494720 Search for a local minimum. Step number 11 out of a maximum of 180 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 9 10 11 DE= -8.15D-04 DEPred=-6.01D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 4.0351D+00 9.2057D-01 Trust test= 1.35D+00 RLast= 3.07D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00262 0.00334 0.00391 0.00748 0.00908 Eigenvalues --- 0.01059 0.01401 0.02150 0.02281 0.02513 Eigenvalues --- 0.02771 0.02984 0.03271 0.03337 0.03812 Eigenvalues --- 0.03868 0.03930 0.04193 0.04211 0.04557 Eigenvalues --- 0.04973 0.05007 0.05326 0.05408 0.05606 Eigenvalues --- 0.05731 0.05968 0.07111 0.07364 0.07860 Eigenvalues --- 0.07896 0.08159 0.08280 0.08704 0.08835 Eigenvalues --- 0.09066 0.09123 0.09493 0.09715 0.09787 Eigenvalues --- 0.09975 0.10072 0.11477 0.11877 0.12286 Eigenvalues --- 0.12450 0.12953 0.14407 0.17009 0.17789 Eigenvalues --- 0.18680 0.19210 0.19736 0.20189 0.20460 Eigenvalues --- 0.21038 0.21646 0.22017 0.23431 0.23578 Eigenvalues --- 0.25361 0.26123 0.26433 0.26839 0.27026 Eigenvalues --- 0.28758 0.29675 0.32061 0.33628 0.34696 Eigenvalues --- 0.34806 0.35656 0.37864 0.39522 0.40031 Eigenvalues --- 0.42256 0.44536 0.46615 0.48338 0.50638 Eigenvalues --- 0.55605 0.61763 0.65284 0.66593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.66443563D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.92948 -0.92948 Iteration 1 RMS(Cart)= 0.07152989 RMS(Int)= 0.00208335 Iteration 2 RMS(Cart)= 0.00290679 RMS(Int)= 0.00042338 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00042337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77340 0.00273 0.01709 -0.01250 0.00424 2.77764 R2 2.91624 0.00041 0.00081 0.00123 0.00210 2.91835 R3 2.09379 0.00006 -0.00135 -0.00347 -0.00482 2.08897 R4 2.09787 -0.00001 0.00527 -0.00466 0.00061 2.09848 R5 2.90343 -0.00001 0.00096 0.00305 0.00366 2.90708 R6 2.54006 0.00027 0.00029 -0.00118 -0.00113 2.53893 R7 2.87523 -0.00012 0.00114 0.00434 0.00583 2.88107 R8 2.98021 0.00090 -0.00100 0.00886 0.00812 2.98834 R9 2.09503 -0.00124 -0.00309 -0.00473 -0.00783 2.08720 R10 2.92366 0.00009 0.00056 0.00041 0.00132 2.92498 R11 2.09475 -0.00063 0.00345 0.00145 0.00490 2.09965 R12 2.08809 0.00003 -0.00305 0.00177 -0.00128 2.08682 R13 2.90802 0.00047 0.00022 0.00226 0.00225 2.91027 R14 2.09147 0.00011 -0.00148 -0.00032 -0.00180 2.08967 R15 2.09028 -0.00002 -0.00230 -0.00028 -0.00258 2.08771 R16 2.09329 -0.00020 0.00231 0.00066 0.00297 2.09626 R17 2.08780 0.00009 -0.00262 -0.00183 -0.00444 2.08335 R18 2.77710 -0.00159 -0.00372 -0.00996 -0.01379 2.76331 R19 2.90207 0.00011 -0.00177 -0.00147 -0.00364 2.89843 R20 2.92093 0.00130 -0.00168 0.00436 0.00281 2.92374 R21 2.09737 0.00025 0.00452 0.00294 0.00745 2.10482 R22 2.09855 0.00033 -0.00199 -0.00004 -0.00203 2.09653 R23 2.92173 -0.00012 -0.00311 0.00137 -0.00142 2.92032 R24 2.09036 0.00036 -0.00116 0.00116 0.00000 2.09037 R25 2.09659 -0.00020 0.00166 0.00101 0.00267 2.09926 R26 2.90251 0.00157 -0.00586 0.00748 0.00172 2.90423 R27 2.09459 0.00019 0.00063 0.00194 0.00257 2.09716 R28 2.09505 -0.00017 -0.00068 -0.00014 -0.00082 2.09423 R29 2.86639 0.00396 -0.00970 0.02131 0.01165 2.87804 R30 2.09968 -0.00088 0.00190 -0.00081 0.00109 2.10077 R31 2.08714 0.00067 0.00166 0.00594 0.00760 2.09475 R32 2.07463 0.00076 0.00187 0.00412 0.00599 2.08062 A1 1.89078 -0.00012 -0.00730 0.00037 -0.00732 1.88346 A2 1.94582 0.00031 0.00836 0.00096 0.00989 1.95571 A3 1.92198 0.00000 -0.00147 -0.00302 -0.00487 1.91711 A4 1.92766 -0.00009 0.00151 0.00204 0.00412 1.93178 A5 1.92337 0.00004 -0.00345 0.00125 -0.00303 1.92034 A6 1.85446 -0.00013 0.00255 -0.00162 0.00126 1.85572 A7 2.14182 -0.00008 -0.00330 -0.00067 -0.00413 2.13769 A8 1.64667 -0.00006 -0.00027 0.00246 0.00163 1.64830 A9 1.97300 -0.00036 -0.01126 -0.01082 -0.02259 1.95041 A10 1.49367 0.00007 0.00036 -0.00306 -0.00327 1.49041 A11 1.95854 0.00023 0.01509 0.01532 0.03046 1.98899 A12 2.13175 -0.00018 -0.00759 -0.00706 -0.01524 2.11651 A13 1.92914 0.00013 -0.00225 -0.00009 -0.00180 1.92735 A14 1.93906 0.00011 0.00828 0.00707 0.01556 1.95463 A15 1.95419 0.00045 0.00251 -0.00005 0.00200 1.95619 A16 1.92550 -0.00017 -0.00300 0.00136 -0.00147 1.92404 A17 1.91916 -0.00017 -0.00092 -0.00139 -0.00222 1.91694 A18 1.90002 -0.00015 -0.00020 -0.00187 -0.00236 1.89765 A19 1.91767 -0.00006 0.00105 0.00139 0.00302 1.92069 A20 1.84404 0.00008 0.00045 0.00060 0.00097 1.84501 A21 2.00215 0.00034 -0.00862 -0.00676 -0.01586 1.98628 A22 1.89907 0.00001 0.00083 0.00023 0.00092 1.90000 A23 1.90427 -0.00024 0.00370 0.00277 0.00689 1.91116 A24 1.90190 -0.00019 0.00326 -0.00092 0.00242 1.90431 A25 1.89832 0.00000 0.00188 0.00497 0.00704 1.90536 A26 1.85231 0.00006 -0.00048 0.00019 -0.00039 1.85192 A27 1.96447 -0.00043 -0.01032 -0.00743 -0.01834 1.94613 A28 1.90680 0.00015 -0.00116 0.00235 0.00089 1.90770 A29 1.91435 0.00004 0.00623 0.00100 0.00773 1.92208 A30 1.90583 0.00010 -0.00443 0.00100 -0.00357 1.90226 A31 1.91173 0.00030 0.00907 0.00356 0.01302 1.92475 A32 1.85756 -0.00014 0.00128 -0.00007 0.00113 1.85869 A33 1.64577 0.00027 0.00104 0.00191 0.00249 1.64826 A34 2.16111 -0.00004 0.00396 -0.00022 0.00321 2.16432 A35 1.96708 0.00021 0.00118 0.00697 0.00720 1.97428 A36 1.91750 0.00004 -0.00369 -0.00294 -0.00654 1.91096 A37 1.91581 -0.00032 0.00404 -0.00260 0.00208 1.91789 A38 1.91175 0.00009 -0.00126 -0.00176 -0.00291 1.90884 A39 1.90679 -0.00007 0.00248 0.00165 0.00435 1.91113 A40 1.84061 0.00004 -0.00297 -0.00190 -0.00502 1.83559 A41 2.08215 0.00087 -0.00049 0.00427 0.00252 2.08467 A42 1.88741 -0.00012 -0.00061 -0.00082 -0.00098 1.88643 A43 1.87236 -0.00007 0.00110 0.00052 0.00193 1.87429 A44 1.89126 -0.00043 -0.00056 -0.00187 -0.00202 1.88924 A45 1.87434 -0.00044 0.00093 -0.00186 -0.00060 1.87374 A46 1.84245 0.00012 -0.00033 -0.00074 -0.00124 1.84121 A47 2.06091 -0.00051 0.00191 -0.00403 -0.00332 2.05759 A48 1.88546 0.00021 -0.00337 -0.00242 -0.00538 1.88008 A49 1.88767 -0.00004 0.00235 0.00120 0.00387 1.89154 A50 1.88066 0.00015 0.00121 0.00273 0.00422 1.88488 A51 1.89402 0.00030 -0.00035 0.00300 0.00308 1.89710 A52 1.84355 -0.00007 -0.00226 -0.00017 -0.00260 1.84095 A53 1.91978 -0.00101 0.00193 -0.00371 -0.00243 1.91736 A54 1.91695 0.00020 0.00294 -0.00245 0.00030 1.91725 A55 1.91660 0.00020 -0.00215 0.00326 0.00166 1.91827 A56 1.92215 0.00018 0.00341 0.00236 0.00591 1.92807 A57 1.93163 0.00081 -0.00607 0.00476 -0.00108 1.93055 A58 1.85580 -0.00034 -0.00007 -0.00420 -0.00436 1.85144 A59 1.49535 -0.00029 0.00108 0.00044 0.00087 1.49622 A60 2.09891 0.00041 0.00483 0.01175 0.01609 2.11501 A61 1.98297 -0.00041 -0.00579 -0.01545 -0.02100 1.96197 A62 1.85749 0.00068 0.01230 0.02010 0.03175 1.88925 A63 2.04677 -0.00050 -0.00769 -0.01847 -0.02615 2.02063 A64 1.94242 0.00006 -0.00293 0.00186 -0.00060 1.94182 A65 3.78849 -0.00014 -0.00357 0.00180 -0.00250 3.78599 A66 3.80688 0.00023 0.00500 0.00169 0.00570 3.81258 A67 3.01280 -0.00004 -0.01331 -0.00610 -0.01977 2.99303 A68 2.99145 0.00004 0.00125 0.00485 0.00568 2.99713 D1 -0.12008 -0.00019 -0.00357 -0.02609 -0.03037 -0.15045 D2 2.00456 -0.00019 -0.00123 -0.02269 -0.02389 1.98066 D3 -2.22470 -0.00016 0.00615 -0.02603 -0.01932 -2.24402 D4 -0.77523 0.00028 -0.02110 0.00265 -0.01751 -0.79274 D5 1.34498 0.00022 -0.03456 0.00064 -0.03336 1.31162 D6 -2.90831 0.00017 -0.03017 0.00247 -0.02706 -2.93537 D7 -2.91098 0.00003 -0.02767 -0.00006 -0.02756 -2.93854 D8 -0.79077 -0.00003 -0.04113 -0.00208 -0.04340 -0.83417 D9 1.23912 -0.00009 -0.03674 -0.00025 -0.03711 1.20202 D10 1.32853 0.00023 -0.02962 -0.00006 -0.02974 1.29879 D11 -2.83444 0.00017 -0.04308 -0.00208 -0.04558 -2.88003 D12 -0.80455 0.00011 -0.03869 -0.00025 -0.03929 -0.84384 D13 -0.14609 -0.00004 -0.03158 -0.05654 -0.08862 -0.23471 D14 2.13983 0.00000 -0.02253 -0.04373 -0.06630 2.07353 D15 -2.24111 -0.00001 -0.01765 -0.04735 -0.06472 -2.30583 D16 0.49998 0.00037 -0.04190 -0.06452 -0.10563 0.39435 D17 2.26427 0.00000 -0.04982 -0.07064 -0.11879 2.14549 D18 -2.25091 0.00004 -0.05233 -0.07096 -0.12147 -2.37238 D19 3.01014 0.00030 -0.02004 -0.02998 -0.05078 2.95936 D20 -1.50875 -0.00006 -0.02797 -0.03610 -0.06394 -1.57269 D21 0.25926 -0.00002 -0.03048 -0.03642 -0.06662 0.19264 D22 -1.43858 0.00013 -0.02083 -0.03655 -0.05884 -1.49743 D23 0.32571 -0.00024 -0.02876 -0.04267 -0.07200 0.25371 D24 2.09371 -0.00020 -0.03127 -0.04298 -0.07468 2.01903 D25 0.82061 0.00012 0.01859 0.02677 0.04538 0.86599 D26 2.97016 -0.00011 0.00819 0.01558 0.02344 2.99359 D27 -1.37561 0.00005 0.01830 0.02312 0.04155 -1.33406 D28 -2.19218 0.00016 0.03191 0.03288 0.06515 -2.12704 D29 -0.04264 -0.00007 0.02151 0.02168 0.04320 0.00057 D30 1.89478 0.00009 0.03161 0.02922 0.06131 1.95610 D31 0.04378 0.00008 -0.02206 -0.02211 -0.04436 -0.00059 D32 0.58085 -0.00021 -0.03194 -0.02017 -0.05271 0.52814 D33 2.62091 -0.00001 -0.03502 -0.02167 -0.05742 2.56349 D34 -1.78718 -0.00010 -0.04030 -0.02590 -0.06665 -1.85384 D35 -0.53526 -0.00012 -0.00941 0.00044 -0.00836 -0.54362 D36 1.58372 -0.00013 -0.01005 -0.00102 -0.01104 1.57269 D37 -2.67233 -0.00023 -0.01181 -0.00032 -0.01202 -2.68435 D38 -2.27525 0.00014 0.00242 0.01589 0.01924 -2.25600 D39 -0.15626 0.00013 0.00178 0.01443 0.01657 -0.13969 D40 1.87088 0.00003 0.00001 0.01513 0.01558 1.88646 D41 1.67663 0.00001 0.00019 0.01241 0.01317 1.68980 D42 -2.48757 -0.00001 -0.00046 0.01095 0.01049 -2.47707 D43 -0.46043 -0.00011 -0.00222 0.01165 0.00951 -0.45092 D44 0.03731 0.00006 -0.01878 -0.01898 -0.03781 -0.00050 D45 -1.82168 -0.00059 -0.03409 -0.04369 -0.07721 -1.89889 D46 2.09566 -0.00068 -0.02764 -0.04138 -0.06883 2.02683 D47 2.03619 -0.00036 -0.03367 -0.03537 -0.06958 1.96661 D48 0.17719 -0.00102 -0.04898 -0.06008 -0.10898 0.06821 D49 -2.18865 -0.00110 -0.04253 -0.05777 -0.10060 -2.28925 D50 -1.91967 -0.00022 -0.03566 -0.03478 -0.07064 -1.99031 D51 2.50452 -0.00088 -0.05097 -0.05949 -0.11004 2.39448 D52 0.13868 -0.00097 -0.04452 -0.05718 -0.10167 0.03701 D53 -0.31048 -0.00025 -0.01256 -0.01799 -0.03058 -0.34106 D54 1.82461 -0.00025 -0.01368 -0.02371 -0.03764 1.78697 D55 -2.44486 -0.00030 -0.01181 -0.02186 -0.03384 -2.47870 D56 -2.44408 -0.00022 -0.01028 -0.01838 -0.02840 -2.47249 D57 -0.30900 -0.00022 -0.01140 -0.02410 -0.03547 -0.34446 D58 1.70472 -0.00027 -0.00953 -0.02225 -0.03167 1.67305 D59 1.82743 -0.00021 -0.01128 -0.01881 -0.02990 1.79753 D60 -2.32067 -0.00021 -0.01240 -0.02453 -0.03696 -2.35763 D61 -0.30695 -0.00026 -0.01053 -0.02268 -0.03316 -0.34011 D62 1.03737 0.00013 0.03155 0.01871 0.04963 1.08700 D63 -1.08339 0.00016 0.04317 0.01996 0.06284 -1.02055 D64 -3.11125 0.00009 0.03904 0.01747 0.05617 -3.05508 D65 -1.09618 0.00002 0.03399 0.02383 0.05755 -1.03863 D66 3.06623 0.00005 0.04561 0.02507 0.07077 3.13700 D67 1.03838 -0.00002 0.04148 0.02258 0.06409 1.10247 D68 -3.10821 0.00005 0.03181 0.02141 0.05286 -3.05535 D69 1.05421 0.00008 0.04342 0.02265 0.06607 1.12028 D70 -0.97365 0.00002 0.03929 0.02016 0.05940 -0.91425 D71 0.39148 -0.00040 -0.00812 0.00311 -0.00502 0.38646 D72 2.52867 -0.00011 -0.01160 0.00354 -0.00855 2.52012 D73 -1.73811 -0.00023 -0.01496 -0.00191 -0.01714 -1.75524 D74 -0.04265 -0.00007 0.02145 0.02163 0.04322 0.00057 D75 2.05703 0.00033 0.02777 0.03576 0.06358 2.12061 D76 -2.03921 0.00062 0.02865 0.04172 0.06998 -1.96923 D77 -3.03409 -0.00011 0.02019 0.01679 0.03754 -2.99656 D78 -0.93442 0.00029 0.02652 0.03091 0.05790 -0.87652 D79 1.25253 0.00058 0.02740 0.03687 0.06430 1.31683 D80 -0.00608 0.00011 -0.02187 -0.04824 -0.07053 -0.07661 D81 2.16387 0.00009 -0.02358 -0.04825 -0.07224 2.09163 D82 -2.13960 0.00013 -0.02372 -0.04924 -0.07321 -2.21281 D83 -2.14649 -0.00015 -0.01703 -0.04799 -0.06495 -2.21145 D84 0.02346 -0.00017 -0.01875 -0.04800 -0.06667 -0.04321 D85 2.00317 -0.00013 -0.01888 -0.04899 -0.06763 1.93554 D86 2.12859 -0.00020 -0.01417 -0.04566 -0.05974 2.06885 D87 -1.98464 -0.00022 -0.01588 -0.04568 -0.06146 -2.04610 D88 -0.00493 -0.00018 -0.01602 -0.04667 -0.06242 -0.06735 D89 0.21656 0.00050 0.02968 0.05803 0.08788 0.30444 D90 2.35437 0.00051 0.02987 0.05676 0.08666 2.44103 D91 -1.94119 0.00051 0.02672 0.05594 0.08286 -1.85833 D92 -1.95153 0.00037 0.03143 0.05753 0.08909 -1.86244 D93 0.18627 0.00038 0.03161 0.05625 0.08788 0.27415 D94 2.17390 0.00038 0.02846 0.05544 0.08407 2.25798 D95 2.34910 0.00066 0.03162 0.06023 0.09181 2.44090 D96 -1.79628 0.00067 0.03180 0.05895 0.09059 -1.70569 D97 0.19135 0.00067 0.02866 0.05814 0.08679 0.27814 D98 -0.76537 0.00036 -0.00723 -0.01218 -0.01918 -0.78455 D99 1.35296 0.00006 0.00012 -0.01321 -0.01320 1.33977 D100 -2.89530 -0.00012 0.00049 -0.01783 -0.01734 -2.91263 D101 -2.90560 0.00032 -0.00509 -0.00831 -0.01310 -2.91870 D102 -0.78727 0.00002 0.00225 -0.00935 -0.00711 -0.79438 D103 1.24766 -0.00016 0.00263 -0.01397 -0.01125 1.23640 D104 1.38921 0.00018 -0.00290 -0.01100 -0.01377 1.37543 D105 -2.77565 -0.00012 0.00445 -0.01204 -0.00779 -2.78343 D106 -0.74072 -0.00030 0.00483 -0.01666 -0.01192 -0.75265 D107 2.69237 0.00000 -0.00747 -0.00599 -0.01424 2.67814 D108 1.04047 -0.00020 -0.01779 -0.02279 -0.04115 0.99933 D109 -1.20879 -0.00011 -0.01503 -0.01532 -0.03080 -1.23959 D110 0.57716 0.00029 -0.01456 -0.00205 -0.01687 0.56029 D111 -1.07475 0.00009 -0.02488 -0.01886 -0.04378 -1.11852 D112 2.95918 0.00019 -0.02211 -0.01139 -0.03343 2.92575 D113 -1.46984 0.00011 -0.01289 -0.00123 -0.01447 -1.48431 D114 -3.12174 -0.00010 -0.02321 -0.01804 -0.04138 3.12007 D115 0.91218 0.00000 -0.02044 -0.01057 -0.03103 0.88115 Item Value Threshold Converged? Maximum Force 0.003958 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.299471 0.001800 NO RMS Displacement 0.071809 0.001200 NO Predicted change in Energy=-7.095329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748864 -0.578485 0.196248 2 6 0 -0.626562 0.187870 -0.363779 3 6 0 -0.826373 1.513196 -1.118860 4 6 0 -1.713524 2.478538 -0.340743 5 6 0 -2.764868 1.737374 0.520151 6 6 0 -3.022562 0.286158 0.073698 7 1 0 -1.885047 -1.548941 -0.315275 8 1 0 -1.094667 3.118214 0.324348 9 1 0 -2.428799 1.737765 1.573650 10 1 0 -3.364097 0.288401 -0.981706 11 6 0 0.712566 0.290199 -0.326589 12 6 0 1.878784 -0.328342 0.302379 13 6 0 3.001652 0.684719 0.628917 14 6 0 2.846640 2.158228 0.189723 15 6 0 1.440098 2.653378 -0.182283 16 6 0 0.750076 1.629232 -1.073632 17 1 0 1.565648 -0.846720 1.237170 18 1 0 3.174631 0.665294 1.721310 19 1 0 3.228908 2.797829 1.012138 20 1 0 0.845464 2.829106 0.740410 21 1 0 -1.549800 -0.813262 1.263205 22 1 0 -3.840052 -0.156507 0.666306 23 1 0 -3.717218 2.297026 0.502026 24 1 0 -2.216047 3.171101 -1.038810 25 1 0 -1.202595 1.389692 -2.149938 26 1 0 1.201762 1.604922 -2.077438 27 1 0 1.508399 3.633839 -0.694909 28 1 0 3.525604 2.340755 -0.666926 29 1 0 3.938815 0.299900 0.173184 30 1 0 2.280855 -1.128466 -0.352590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469862 0.000000 3 C 2.637353 1.538363 0.000000 4 C 3.104029 2.535582 1.524594 0.000000 5 C 2.549584 2.784717 2.548407 1.547833 0.000000 6 C 1.544322 2.437594 2.784073 2.586865 1.540050 7 H 1.105436 2.145380 3.338147 4.031210 3.503125 8 H 3.756323 3.046236 2.175066 1.111087 2.175920 9 H 2.779309 3.066572 3.141307 2.173767 1.105804 10 H 2.179001 2.808209 2.821166 2.816368 2.171215 11 C 2.662069 1.343546 2.119374 3.267252 3.860548 12 C 3.637811 2.643293 3.567781 4.604004 5.087053 13 C 4.934601 3.794237 4.288924 5.137208 5.862820 14 C 5.348673 4.031353 3.952149 4.602074 5.636961 15 C 4.556063 3.222228 2.704457 3.162438 4.360530 16 C 3.568097 2.115785 1.581361 2.706986 3.860916 17 H 3.484460 2.905030 4.103882 4.929515 5.093626 18 H 5.302227 4.361719 4.979311 5.606601 6.153843 19 H 6.069875 4.854861 4.757808 5.134186 6.106715 20 H 4.317213 3.219040 2.825517 2.800037 3.778213 21 H 1.110470 2.121724 3.407343 3.665433 2.921345 22 H 2.184510 3.392077 3.880334 3.532666 2.182697 23 H 3.498068 3.840613 3.405679 2.181283 1.104767 24 H 3.975301 3.446998 2.164775 1.104296 2.187953 25 H 3.110742 2.228576 1.104498 2.172515 3.113030 26 H 4.317767 2.878790 2.245132 3.504027 4.743329 27 H 5.398852 4.067236 3.182455 3.441067 4.830503 28 H 6.089913 4.686927 4.452954 5.251079 6.429872 29 H 5.755153 4.598211 5.084140 6.079434 6.864844 30 H 4.103942 3.191541 4.149748 5.381977 5.868051 6 7 8 9 10 6 C 0.000000 7 H 2.193816 0.000000 8 H 3.435134 4.776626 0.000000 9 H 2.170155 3.829640 2.290481 0.000000 10 H 1.109292 2.451029 3.855377 3.083064 0.000000 11 C 3.756518 3.182791 3.418695 3.946457 4.128966 12 C 4.945008 4.004721 4.551994 4.943703 5.432960 13 C 6.062860 5.455324 4.774358 5.611704 6.578292 14 C 6.161626 6.032163 4.058768 5.470128 6.591036 15 C 5.058122 5.360389 2.626363 4.346265 5.414101 16 C 4.165695 4.197591 2.752180 4.138252 4.328129 17 H 4.867109 3.848441 4.861196 4.769527 5.523975 18 H 6.423673 5.886499 5.118127 5.707050 7.085430 19 H 6.802208 6.841708 4.389648 5.783483 7.330782 20 H 4.676827 5.266637 2.005194 3.550509 5.209729 21 H 2.189218 1.773475 4.067567 2.716017 3.089491 22 H 1.102464 2.593148 4.286942 2.530449 1.772123 23 H 2.170162 4.337775 2.753850 1.766685 2.522049 24 H 3.195471 4.786633 1.765924 2.987417 3.103424 25 H 3.078088 3.530905 3.020186 3.935713 2.692526 26 H 4.920512 4.751891 3.651330 5.150637 4.876569 27 H 5.685713 6.206514 2.842658 4.923716 5.917384 28 H 6.902779 6.672971 4.788942 6.390515 7.195778 29 H 6.962101 6.129778 5.770762 6.676471 7.393675 30 H 5.505371 4.187234 5.466871 5.840078 5.853954 11 12 13 14 15 11 C 0.000000 12 C 1.462279 0.000000 13 C 2.511683 1.547175 0.000000 14 C 2.882773 2.670668 1.545364 0.000000 15 C 2.476841 3.052540 2.640476 1.536854 0.000000 16 C 1.533783 2.645654 2.976638 2.504293 1.522994 17 H 2.113215 1.113824 2.185723 3.430423 3.779061 18 H 3.224338 2.163307 1.106175 2.163837 3.253421 19 H 3.796363 3.478439 2.159569 1.109768 2.155771 20 H 2.757208 3.350985 3.043020 2.181293 1.111680 21 H 2.977142 3.593539 4.833424 5.413946 4.800680 22 H 4.680995 5.732980 6.893328 7.092036 6.041154 23 H 4.933249 6.184469 6.910777 6.572749 5.214708 24 H 4.169367 5.550903 6.015628 5.307165 3.790656 25 H 2.863796 4.296556 5.088684 4.739300 3.528795 26 H 2.243498 3.139968 3.377978 2.855134 2.178917 27 H 3.456724 4.102517 3.560847 2.179653 1.108491 28 H 3.497683 3.282628 2.167069 1.108221 2.163780 29 H 3.264744 2.157570 1.110879 2.155575 3.450913 30 H 2.114903 1.109433 2.184157 3.378842 3.877915 16 17 18 19 20 16 C 0.000000 17 H 3.483577 0.000000 18 H 3.823525 2.260400 0.000000 19 H 3.443931 4.012457 2.248015 0.000000 20 H 2.177050 3.778510 3.327050 2.399087 0.000000 21 H 4.088523 3.115737 4.971543 5.994920 4.390609 22 H 5.223555 5.479404 7.141020 7.669282 5.556387 23 H 4.783865 6.191304 7.186570 6.982813 4.599783 24 H 3.343121 5.968600 6.554139 5.830373 3.557447 25 H 2.242484 4.912963 5.888244 5.623147 3.823685 26 H 1.101016 4.138791 4.382420 3.883018 3.092870 27 H 2.176450 4.879715 4.174530 2.563800 1.774040 28 H 2.893999 4.198453 2.938371 1.765276 3.066305 29 H 3.672837 2.842310 1.764705 2.729003 4.035771 30 H 3.235442 1.765853 2.884003 4.263458 4.349410 21 22 23 24 25 21 H 0.000000 22 H 2.456189 0.000000 23 H 3.866650 2.462093 0.000000 24 H 4.649548 4.076492 2.322002 0.000000 25 H 4.077143 4.156698 3.765567 2.331332 0.000000 26 H 4.957681 6.004219 5.597232 3.900395 2.415059 27 H 5.741385 6.695189 5.525106 3.768805 3.808253 28 H 6.279566 7.890926 7.336677 5.813288 5.045761 29 H 5.705451 7.807832 7.919059 6.898916 5.746185 30 H 4.169420 6.280792 6.959974 6.259336 4.658970 26 27 28 29 30 26 H 0.000000 27 H 2.474251 0.000000 28 H 2.816245 2.396240 0.000000 29 H 3.776221 4.216119 2.245355 0.000000 30 H 3.407485 4.836674 3.699149 2.250667 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853187 1.569817 -0.041242 2 6 0 -0.694327 0.787599 0.412269 3 6 0 -0.817723 -0.668028 0.894436 4 6 0 -1.607315 -1.524082 -0.089486 5 6 0 -2.684620 -0.704235 -0.839853 6 6 0 -3.062362 0.614195 -0.139277 7 1 0 -2.076102 2.413177 0.637758 8 1 0 -0.923219 -1.981764 -0.835848 9 1 0 -2.318240 -0.480603 -1.858949 10 1 0 -3.434052 0.387252 0.880955 11 6 0 0.649214 0.784384 0.414495 12 6 0 1.784571 1.588640 -0.035389 13 6 0 2.988671 0.734409 -0.498191 14 6 0 2.930318 -0.802913 -0.351948 15 6 0 1.553906 -1.453329 -0.141306 16 6 0 0.763636 -0.667200 0.896473 17 1 0 1.461829 2.254002 -0.868297 18 1 0 3.192171 0.973937 -1.558774 19 1 0 3.383258 -1.246314 -1.262895 20 1 0 1.001663 -1.488876 -1.105461 21 1 0 -1.640407 2.017115 -1.035120 22 1 0 -3.892417 1.106130 -0.672602 23 1 0 -3.592977 -1.319659 -0.968890 24 1 0 -2.077667 -2.369492 0.442982 25 1 0 -1.232587 -0.769509 1.913017 26 1 0 1.182199 -0.805034 1.905454 27 1 0 1.679416 -2.506888 0.179653 28 1 0 3.595146 -1.099897 0.483491 29 1 0 3.880747 1.086993 0.062110 30 1 0 2.106546 2.273897 0.775535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8685147 0.6694183 0.5571318 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0492288137 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.002105 0.001344 -0.008999 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.153302088021E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0004 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 -0.000904171 0.000164273 0.001910638 2 6 -0.000128174 0.001522883 -0.001175590 3 6 0.000911535 0.000576838 0.000010535 4 6 0.000587949 0.000876105 0.001707204 5 6 0.000369294 -0.000207832 -0.001439266 6 6 0.000149106 0.000776309 -0.001333031 7 1 0.000026237 -0.000482705 -0.000595978 8 1 -0.000922096 -0.000805056 -0.001044735 9 1 0.000184629 -0.000397441 0.000490965 10 1 -0.000240846 -0.000631188 0.000977845 11 6 -0.001672007 0.002408921 -0.002267335 12 6 0.002013447 -0.002260121 0.002618019 13 6 0.000310597 -0.000518426 -0.000665540 14 6 0.001128291 -0.000336271 0.000192622 15 6 -0.002230659 0.000989415 -0.000838399 16 6 0.000006068 0.001746148 0.002362095 17 1 0.001016813 0.000408971 -0.000606686 18 1 -0.000907335 0.000136633 0.000614454 19 1 0.000309397 0.000110262 -0.000761037 20 1 0.000380166 -0.000978758 -0.001534234 21 1 -0.000248684 -0.000944191 -0.000131609 22 1 -0.000167453 -0.000001123 0.000651523 23 1 0.000027120 0.000431068 -0.000113043 24 1 -0.000199346 -0.000118375 -0.000220371 25 1 0.000750016 -0.000160895 0.000479747 26 1 0.000139709 -0.000661807 0.000117417 27 1 -0.000100517 -0.001286193 0.001066245 28 1 -0.000845195 -0.000556071 -0.000644025 29 1 -0.000372386 0.000557338 0.001051635 30 1 0.000628496 -0.000358713 -0.000880066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618019 RMS 0.000985419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003652562 RMS 0.000497616 Search for a local minimum. Step number 12 out of a maximum of 180 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 11 12 DE= -7.88D-04 DEPred=-7.10D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 4.0351D+00 1.8457D+00 Trust test= 1.11D+00 RLast= 6.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00180 0.00299 0.00443 0.00769 0.00925 Eigenvalues --- 0.01057 0.01431 0.02137 0.02277 0.02550 Eigenvalues --- 0.02791 0.03000 0.03264 0.03389 0.03821 Eigenvalues --- 0.03867 0.03959 0.04166 0.04260 0.04577 Eigenvalues --- 0.04978 0.05042 0.05327 0.05398 0.05606 Eigenvalues --- 0.05785 0.06020 0.07106 0.07291 0.07810 Eigenvalues --- 0.07899 0.08101 0.08141 0.08740 0.08843 Eigenvalues --- 0.08971 0.08997 0.09420 0.09711 0.09762 Eigenvalues --- 0.10038 0.10119 0.11505 0.11828 0.12284 Eigenvalues --- 0.12399 0.12949 0.14339 0.16923 0.17781 Eigenvalues --- 0.18621 0.19122 0.19478 0.20152 0.20467 Eigenvalues --- 0.21043 0.21656 0.22016 0.23597 0.23974 Eigenvalues --- 0.25454 0.26407 0.26789 0.26940 0.27819 Eigenvalues --- 0.29012 0.31544 0.32128 0.33610 0.34753 Eigenvalues --- 0.35203 0.35626 0.37944 0.39040 0.40557 Eigenvalues --- 0.42275 0.44211 0.47009 0.48471 0.50792 Eigenvalues --- 0.55838 0.61774 0.65155 0.66560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.26331286D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91408 0.59051 -0.50459 Iteration 1 RMS(Cart)= 0.03960236 RMS(Int)= 0.00084765 Iteration 2 RMS(Cart)= 0.00109247 RMS(Int)= 0.00033374 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00033374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77764 0.00186 0.00891 -0.00031 0.00822 2.78586 R2 2.91835 0.00010 0.00026 0.00187 0.00211 2.92046 R3 2.08897 0.00070 -0.00032 -0.00051 -0.00082 2.08815 R4 2.09848 0.00003 0.00281 -0.00163 0.00118 2.09966 R5 2.90708 -0.00046 0.00021 0.00083 0.00076 2.90785 R6 2.53893 0.00068 0.00026 -0.00024 -0.00018 2.53875 R7 2.88107 -0.00001 0.00012 0.00330 0.00371 2.88477 R8 2.98834 -0.00092 -0.00124 0.00183 0.00080 2.98914 R9 2.08720 -0.00069 -0.00101 -0.00424 -0.00525 2.08195 R10 2.92498 -0.00040 0.00019 -0.00103 -0.00050 2.92448 R11 2.09965 -0.00160 0.00145 -0.00142 0.00003 2.09968 R12 2.08682 0.00016 -0.00155 0.00238 0.00083 2.08765 R13 2.91027 -0.00016 -0.00007 0.00164 0.00145 2.91172 R14 2.08967 0.00052 -0.00065 0.00087 0.00022 2.08989 R15 2.08771 0.00020 -0.00103 0.00076 -0.00027 2.08744 R16 2.09626 -0.00086 0.00100 -0.00166 -0.00066 2.09560 R17 2.08335 0.00047 -0.00104 0.00057 -0.00047 2.08288 R18 2.76331 0.00365 -0.00084 0.00253 0.00168 2.76499 R19 2.89843 -0.00074 -0.00065 -0.00311 -0.00397 2.89446 R20 2.92374 -0.00066 -0.00115 -0.00089 -0.00201 2.92173 R21 2.10482 -0.00099 0.00181 -0.00062 0.00119 2.10601 R22 2.09653 0.00101 -0.00091 0.00203 0.00112 2.09765 R23 2.92032 0.00000 -0.00157 -0.00027 -0.00166 2.91865 R24 2.09037 0.00046 -0.00063 0.00154 0.00092 2.09128 R25 2.09926 -0.00094 0.00067 -0.00118 -0.00051 2.09875 R26 2.90423 0.00053 -0.00333 0.00268 -0.00055 2.90369 R27 2.09716 -0.00039 0.00012 0.00004 0.00016 2.09732 R28 2.09423 -0.00011 -0.00030 -0.00041 -0.00071 2.09352 R29 2.87804 -0.00279 -0.00627 -0.00667 -0.01291 2.86513 R30 2.10077 -0.00163 0.00094 -0.00304 -0.00210 2.09867 R31 2.09475 -0.00164 0.00025 -0.00365 -0.00340 2.09134 R32 2.08062 -0.00004 0.00050 0.00168 0.00218 2.08280 A1 1.88346 -0.00054 -0.00333 0.00354 -0.00004 1.88342 A2 1.95571 0.00027 0.00369 -0.00314 0.00096 1.95667 A3 1.91711 0.00016 -0.00038 0.00258 0.00191 1.91902 A4 1.93178 0.00001 0.00046 -0.00151 -0.00057 1.93121 A5 1.92034 0.00030 -0.00161 0.00272 0.00040 1.92073 A6 1.85572 -0.00017 0.00128 -0.00415 -0.00263 1.85308 A7 2.13769 0.00044 -0.00144 0.00245 0.00090 2.13859 A8 1.64830 -0.00031 -0.00029 0.00076 0.00018 1.64848 A9 1.95041 -0.00011 -0.00417 -0.00618 -0.01072 1.93969 A10 1.49041 0.00021 0.00048 -0.00202 -0.00194 1.48846 A11 1.98899 -0.00021 0.00558 0.00852 0.01411 2.00311 A12 2.11651 -0.00001 -0.00281 -0.00512 -0.00834 2.10817 A13 1.92735 0.00027 -0.00107 0.00233 0.00167 1.92902 A14 1.95463 -0.00021 0.00316 0.00230 0.00561 1.96023 A15 1.95619 -0.00006 0.00119 0.00222 0.00308 1.95926 A16 1.92404 -0.00004 -0.00150 -0.00017 -0.00159 1.92244 A17 1.91694 0.00005 -0.00031 -0.00082 -0.00101 1.91592 A18 1.89765 0.00008 0.00009 -0.00116 -0.00126 1.89639 A19 1.92069 -0.00005 0.00031 -0.00031 0.00041 1.92110 A20 1.84501 0.00003 0.00016 0.00009 0.00020 1.84521 A21 1.98628 0.00072 -0.00332 0.00348 -0.00011 1.98617 A22 1.90000 -0.00007 0.00037 -0.00035 -0.00013 1.89987 A23 1.91116 -0.00045 0.00141 -0.00140 0.00034 1.91150 A24 1.90431 -0.00044 0.00156 -0.00354 -0.00188 1.90244 A25 1.90536 0.00002 0.00041 0.00170 0.00217 1.90753 A26 1.85192 0.00018 -0.00023 -0.00016 -0.00044 1.85148 A27 1.94613 -0.00007 -0.00403 0.00092 -0.00352 1.94260 A28 1.90770 -0.00005 -0.00070 0.00228 0.00131 1.90900 A29 1.92208 0.00001 0.00272 -0.00280 0.00032 1.92240 A30 1.90226 0.00016 -0.00210 0.00425 0.00205 1.90431 A31 1.92475 0.00004 0.00380 -0.00258 0.00150 1.92625 A32 1.85869 -0.00009 0.00060 -0.00206 -0.00151 1.85717 A33 1.64826 -0.00021 0.00035 0.00000 0.00002 1.64828 A34 2.16432 0.00017 0.00188 -0.00216 -0.00065 2.16367 A35 1.97428 -0.00089 0.00002 -0.00109 -0.00192 1.97236 A36 1.91096 0.00061 -0.00144 0.00379 0.00256 1.91352 A37 1.91789 0.00061 0.00201 -0.00146 0.00102 1.91892 A38 1.90884 -0.00041 -0.00043 -0.00189 -0.00232 1.90652 A39 1.91113 0.00008 0.00097 -0.00087 0.00037 1.91151 A40 1.83559 0.00006 -0.00118 0.00172 0.00044 1.83602 A41 2.08467 -0.00015 -0.00048 -0.00041 -0.00201 2.08266 A42 1.88643 -0.00015 -0.00025 0.00097 0.00117 1.88760 A43 1.87429 0.00029 0.00043 -0.00062 0.00004 1.87433 A44 1.88924 0.00024 -0.00013 0.00046 0.00058 1.88982 A45 1.87374 -0.00024 0.00056 -0.00094 0.00004 1.87378 A46 1.84121 0.00004 -0.00007 0.00065 0.00042 1.84163 A47 2.05759 0.00053 0.00132 -0.00402 -0.00377 2.05382 A48 1.88008 -0.00008 -0.00137 0.00118 0.00016 1.88024 A49 1.89154 -0.00002 0.00094 0.00139 0.00263 1.89417 A50 1.88488 -0.00025 0.00029 -0.00148 -0.00098 1.88390 A51 1.89710 -0.00039 -0.00045 0.00178 0.00176 1.89886 A52 1.84095 0.00019 -0.00100 0.00173 0.00058 1.84153 A53 1.91736 0.00024 0.00126 -0.00412 -0.00326 1.91410 A54 1.91725 0.00021 0.00157 0.00044 0.00182 1.91907 A55 1.91827 -0.00013 -0.00131 0.00363 0.00270 1.92097 A56 1.92807 -0.00042 0.00134 -0.00379 -0.00237 1.92569 A57 1.93055 -0.00004 -0.00320 0.00411 0.00106 1.93162 A58 1.85144 0.00013 0.00034 -0.00006 0.00022 1.85166 A59 1.49622 0.00031 0.00051 0.00125 0.00134 1.49756 A60 2.11501 -0.00041 0.00124 0.00521 0.00616 2.12117 A61 1.96197 0.00002 -0.00134 -0.00766 -0.00876 1.95321 A62 1.88925 0.00015 0.00395 0.01228 0.01586 1.90510 A63 2.02063 -0.00043 -0.00193 -0.01459 -0.01642 2.00421 A64 1.94182 0.00029 -0.00154 0.00236 0.00103 1.94285 A65 3.78599 0.00013 -0.00172 0.00321 0.00107 3.78707 A66 3.81258 -0.00005 0.00222 -0.00216 -0.00062 3.81195 A67 2.99303 -0.00017 -0.00553 -0.00314 -0.00898 2.98404 A68 2.99713 -0.00020 0.00019 0.00858 0.00846 3.00559 D1 -0.15045 0.00017 0.00067 -0.03678 -0.03675 -0.18720 D2 1.98066 -0.00002 0.00139 -0.03826 -0.03688 1.94379 D3 -2.24402 0.00004 0.00500 -0.04371 -0.03832 -2.28233 D4 -0.79274 0.00028 -0.00995 0.03068 0.02147 -0.77128 D5 1.31162 0.00041 -0.01589 0.03810 0.02264 1.33426 D6 -2.93537 0.00028 -0.01405 0.03532 0.02176 -2.91362 D7 -2.93854 0.00031 -0.01265 0.03319 0.02066 -2.91788 D8 -0.83417 0.00044 -0.01860 0.04061 0.02183 -0.81234 D9 1.20202 0.00030 -0.01676 0.03783 0.02095 1.22296 D10 1.29879 0.00032 -0.01353 0.03754 0.02399 1.32278 D11 -2.88003 0.00045 -0.01947 0.04495 0.02516 -2.85487 D12 -0.84384 0.00032 -0.01763 0.04218 0.02428 -0.81956 D13 -0.23471 0.00026 -0.00953 -0.05750 -0.06744 -0.30215 D14 2.07353 0.00009 -0.00653 -0.04934 -0.05594 2.01759 D15 -2.30583 0.00003 -0.00402 -0.05467 -0.05846 -2.36429 D16 0.39435 -0.00020 -0.01367 -0.05453 -0.06747 0.32688 D17 2.14549 0.00011 -0.01684 -0.05283 -0.06822 2.07726 D18 -2.37238 0.00014 -0.01797 -0.05145 -0.06791 -2.44029 D19 2.95936 -0.00022 -0.00652 -0.02623 -0.03334 2.92602 D20 -1.57269 0.00009 -0.00969 -0.02453 -0.03410 -1.60679 D21 0.19264 0.00012 -0.01082 -0.02315 -0.03379 0.15885 D22 -1.49743 -0.00045 -0.00625 -0.03620 -0.04358 -1.54101 D23 0.25371 -0.00014 -0.00943 -0.03450 -0.04434 0.20937 D24 2.01903 -0.00011 -0.01056 -0.03311 -0.04403 1.97501 D25 0.86599 -0.00032 0.00619 0.01613 0.02232 0.88831 D26 2.99359 -0.00025 0.00243 0.00877 0.01092 3.00451 D27 -1.33406 -0.00042 0.00636 0.01118 0.01758 -1.31648 D28 -2.12704 -0.00015 0.01172 0.01926 0.03130 -2.09573 D29 0.00057 -0.00009 0.00796 0.01190 0.01990 0.02047 D30 1.95610 -0.00025 0.01189 0.01431 0.02657 1.98266 D31 -0.00059 0.00009 -0.00816 -0.01227 -0.02055 -0.02113 D32 0.52814 0.00016 -0.01281 0.00442 -0.00877 0.51937 D33 2.56349 -0.00017 -0.01408 0.00444 -0.01013 2.55335 D34 -1.85384 0.00031 -0.01615 0.00842 -0.00799 -1.86183 D35 -0.54362 0.00011 -0.00439 0.01409 0.01014 -0.53348 D36 1.57269 0.00015 -0.00451 0.01400 0.00950 1.58218 D37 -2.68435 0.00018 -0.00538 0.01354 0.00822 -2.67613 D38 -2.25600 -0.00007 -0.00034 0.02330 0.02365 -2.23235 D39 -0.13969 -0.00004 -0.00046 0.02321 0.02301 -0.11668 D40 1.88646 0.00000 -0.00133 0.02275 0.02173 1.90820 D41 1.68980 -0.00004 -0.00103 0.02245 0.02183 1.71163 D42 -2.47707 -0.00001 -0.00115 0.02236 0.02119 -2.45589 D43 -0.45092 0.00003 -0.00202 0.02190 0.01991 -0.43101 D44 -0.00050 0.00008 -0.00694 -0.01042 -0.01745 -0.01795 D45 -1.89889 -0.00024 -0.01187 -0.02628 -0.03781 -1.93670 D46 2.02683 -0.00026 -0.00909 -0.02669 -0.03571 1.99112 D47 1.96661 0.00007 -0.01230 -0.01984 -0.03259 1.93401 D48 0.06821 -0.00024 -0.01722 -0.03570 -0.05295 0.01526 D49 -2.28925 -0.00026 -0.01445 -0.03611 -0.05086 -2.34011 D50 -1.99031 0.00024 -0.01329 -0.01904 -0.03248 -2.02280 D51 2.39448 -0.00007 -0.01821 -0.03489 -0.05284 2.34163 D52 0.03701 -0.00009 -0.01543 -0.03531 -0.05075 -0.01374 D53 -0.34106 -0.00001 -0.00419 -0.01756 -0.02187 -0.36293 D54 1.78697 -0.00014 -0.00419 -0.02001 -0.02445 1.76251 D55 -2.47870 -0.00020 -0.00350 -0.02116 -0.02487 -2.50357 D56 -2.47249 0.00003 -0.00314 -0.01801 -0.02100 -2.49349 D57 -0.34446 -0.00010 -0.00314 -0.02046 -0.02358 -0.36804 D58 1.67305 -0.00016 -0.00245 -0.02161 -0.02400 1.64906 D59 1.79753 -0.00002 -0.00356 -0.01729 -0.02075 1.77679 D60 -2.35763 -0.00015 -0.00356 -0.01975 -0.02333 -2.38096 D61 -0.34011 -0.00021 -0.00287 -0.02089 -0.02374 -0.36386 D62 1.08700 -0.00002 0.01287 -0.00429 0.00801 1.09501 D63 -1.02055 -0.00002 0.01804 -0.01053 0.00726 -1.01329 D64 -3.05508 -0.00003 0.01637 -0.00905 0.00703 -3.04805 D65 -1.03863 -0.00010 0.01351 -0.00361 0.00962 -1.02901 D66 3.13700 -0.00011 0.01868 -0.00985 0.00887 -3.13731 D67 1.10247 -0.00011 0.01701 -0.00838 0.00865 1.11112 D68 -3.05535 -0.00009 0.01273 -0.00241 0.00999 -3.04536 D69 1.12028 -0.00009 0.01790 -0.00865 0.00925 1.12953 D70 -0.91425 -0.00010 0.01623 -0.00717 0.00902 -0.90523 D71 0.38646 0.00028 -0.00397 0.01970 0.01576 0.40222 D72 2.52012 -0.00041 -0.00556 0.01928 0.01332 2.53344 D73 -1.75524 0.00034 -0.00665 0.02268 0.01587 -1.73937 D74 0.00057 -0.00009 0.00793 0.01193 0.01998 0.02055 D75 2.12061 -0.00040 0.00961 0.01928 0.02894 2.14954 D76 -1.96923 -0.00022 0.00954 0.02167 0.03098 -1.93824 D77 -2.99656 0.00011 0.00774 0.00335 0.01152 -2.98504 D78 -0.87652 -0.00020 0.00942 0.01069 0.02047 -0.85605 D79 1.31683 -0.00002 0.00935 0.01308 0.02252 1.33935 D80 -0.07661 -0.00050 -0.00581 -0.05829 -0.06421 -0.14082 D81 2.09163 -0.00043 -0.00660 -0.05710 -0.06391 2.02772 D82 -2.21281 -0.00031 -0.00659 -0.05619 -0.06284 -2.27564 D83 -2.21145 -0.00038 -0.00367 -0.06105 -0.06450 -2.27595 D84 -0.04321 -0.00031 -0.00445 -0.05986 -0.06420 -0.10741 D85 1.93554 -0.00019 -0.00444 -0.05894 -0.06313 1.87241 D86 2.06885 -0.00027 -0.00256 -0.06159 -0.06395 2.00490 D87 -2.04610 -0.00019 -0.00334 -0.06039 -0.06365 -2.10975 D88 -0.06735 -0.00008 -0.00333 -0.05948 -0.06258 -0.12993 D89 0.30444 0.00025 0.00856 0.06269 0.07146 0.37589 D90 2.44103 0.00022 0.00877 0.05881 0.06760 2.50863 D91 -1.85833 0.00039 0.00739 0.06210 0.06966 -1.78867 D92 -1.86244 0.00036 0.00941 0.06125 0.07087 -1.79157 D93 0.27415 0.00033 0.00961 0.05737 0.06702 0.34116 D94 2.25798 0.00051 0.00823 0.06066 0.06907 2.32705 D95 2.44090 0.00032 0.00928 0.06074 0.07008 2.51099 D96 -1.70569 0.00030 0.00948 0.05686 0.06623 -1.63947 D97 0.27814 0.00047 0.00810 0.06015 0.06828 0.34642 D98 -0.78455 -0.00022 -0.00228 -0.02340 -0.02552 -0.81007 D99 1.33977 -0.00044 0.00120 -0.03050 -0.02940 1.31037 D100 -2.91263 -0.00024 0.00176 -0.02821 -0.02648 -2.93911 D101 -2.91870 -0.00028 -0.00164 -0.02085 -0.02223 -2.94093 D102 -0.79438 -0.00051 0.00183 -0.02796 -0.02611 -0.82049 D103 1.23640 -0.00031 0.00240 -0.02566 -0.02319 1.21321 D104 1.37543 -0.00018 -0.00039 -0.02302 -0.02329 1.35214 D105 -2.78343 -0.00041 0.00308 -0.03012 -0.02717 -2.81060 D106 -0.75265 -0.00020 0.00364 -0.02783 -0.02425 -0.77690 D107 2.67814 0.00020 -0.00283 0.00240 -0.00107 2.67707 D108 0.99933 -0.00012 -0.00612 -0.00912 -0.01562 0.98371 D109 -1.23959 0.00012 -0.00551 -0.00120 -0.00706 -1.24665 D110 0.56029 0.00005 -0.00645 0.00703 0.00032 0.56061 D111 -1.11852 -0.00027 -0.00974 -0.00449 -0.01423 -1.13275 D112 2.92575 -0.00003 -0.00913 0.00343 -0.00567 2.92007 D113 -1.48431 0.00018 -0.00575 0.00691 0.00085 -1.48346 D114 3.12007 -0.00014 -0.00904 -0.00461 -0.01369 3.10637 D115 0.88115 0.00010 -0.00843 0.00331 -0.00514 0.87601 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.220452 0.001800 NO RMS Displacement 0.039765 0.001200 NO Predicted change in Energy=-3.674453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757938 -0.597010 0.150926 2 6 0 -0.629804 0.183190 -0.389354 3 6 0 -0.825939 1.518265 -1.128887 4 6 0 -1.700870 2.472335 -0.319802 5 6 0 -2.735191 1.721633 0.552889 6 6 0 -3.024699 0.285138 0.076673 7 1 0 -1.909642 -1.543791 -0.398269 8 1 0 -1.069079 3.103280 0.341488 9 1 0 -2.366351 1.688076 1.594950 10 1 0 -3.390503 0.316370 -0.969737 11 6 0 0.707561 0.294342 -0.326444 12 6 0 1.868521 -0.317622 0.320495 13 6 0 2.972823 0.705386 0.673241 14 6 0 2.847901 2.158648 0.165448 15 6 0 1.448037 2.662633 -0.218491 16 6 0 0.751307 1.627347 -1.079597 17 1 0 1.545977 -0.844236 1.248206 18 1 0 3.080507 0.730512 1.774362 19 1 0 3.247560 2.828172 0.955250 20 1 0 0.853895 2.865738 0.697537 21 1 0 -1.552374 -0.880404 1.205420 22 1 0 -3.834295 -0.161930 0.676306 23 1 0 -3.679449 2.294163 0.580805 24 1 0 -2.216506 3.174025 -0.999652 25 1 0 -1.206741 1.424057 -2.158404 26 1 0 1.198758 1.576159 -2.085554 27 1 0 1.525735 3.627987 -0.754047 28 1 0 3.524202 2.287649 -0.702476 29 1 0 3.933874 0.301856 0.289842 30 1 0 2.291552 -1.109959 -0.331737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474212 0.000000 3 C 2.642145 1.538767 0.000000 4 C 3.105756 2.528281 1.526556 0.000000 5 C 2.548078 2.772595 2.552444 1.547567 0.000000 6 C 1.545439 2.441945 2.794373 2.587189 1.540817 7 H 1.105000 2.149542 3.329325 4.022315 3.499890 8 H 3.768685 3.042042 2.175635 1.111105 2.174757 9 H 2.770739 3.036074 3.133846 2.173523 1.105921 10 H 2.180692 2.824188 2.836700 2.815219 2.173151 11 C 2.664784 1.343450 2.119794 3.247190 3.829220 12 C 3.641155 2.645057 3.568095 4.575412 5.040509 13 C 4.934485 3.792192 4.282409 5.094276 5.799023 14 C 5.367273 4.037905 3.947467 4.585324 5.613556 15 C 4.586939 3.239484 2.703584 3.156278 4.356593 16 C 3.571871 2.114118 1.581782 2.702678 3.850918 17 H 3.490128 2.910538 4.105845 4.899011 5.039400 18 H 5.273368 4.329855 4.930490 5.502821 6.024671 19 H 6.118318 4.882401 4.759504 5.122435 6.097510 20 H 4.371622 3.252501 2.823712 2.777872 3.769806 21 H 1.111092 2.127363 3.424954 3.686355 2.931800 22 H 2.185538 3.394628 3.889984 3.533141 2.184278 23 H 3.497983 3.833765 3.415784 2.181195 1.104624 24 H 3.969234 3.440230 2.166084 1.104738 2.188346 25 H 3.117938 2.236547 1.101722 2.173363 3.126630 26 H 4.297273 2.856763 2.240081 3.511247 4.739040 27 H 5.426978 4.079949 3.181479 3.454719 4.847449 28 H 6.078696 4.667179 4.438187 5.242321 6.409081 29 H 5.764025 4.615469 5.113538 6.069019 6.823591 30 H 4.110285 3.195290 4.154728 5.363992 5.836833 6 7 8 9 10 6 C 0.000000 7 H 2.194061 0.000000 8 H 3.440422 4.780069 0.000000 9 H 2.169522 3.824458 2.292790 0.000000 10 H 1.108946 2.445347 3.856836 3.083518 0.000000 11 C 3.753978 3.199007 3.390091 3.883708 4.148305 12 C 4.936231 4.036661 4.509158 4.856049 5.451970 13 C 6.041752 5.481368 4.711361 5.506542 6.583511 14 C 6.164849 6.054755 4.033120 5.427094 6.603054 15 C 5.073950 5.385196 2.616031 4.334499 5.429621 16 C 4.170937 4.195353 2.740742 4.108125 4.345725 17 H 4.851706 3.891215 4.821155 4.673237 5.534898 18 H 6.352484 5.898676 4.990213 5.533298 7.040991 19 H 6.824965 6.895129 4.368725 5.764116 7.353815 20 H 4.699837 5.318071 1.970032 3.544323 5.224365 21 H 2.190959 1.771875 4.104837 2.722386 3.089060 22 H 1.102213 2.601642 4.291866 2.534026 1.770643 23 H 2.172333 4.338283 2.743351 1.766369 2.529691 24 H 3.187055 4.765881 1.766423 2.993736 3.089556 25 H 3.098012 3.521402 3.014663 3.937267 2.721896 26 H 4.917271 4.716267 3.655915 5.125294 4.888090 27 H 5.707118 6.218979 2.865062 4.942609 5.931503 28 H 6.892403 6.655759 4.780517 6.351084 7.195172 29 H 6.961858 6.166571 5.734125 6.581623 7.431907 30 H 5.511408 4.224058 5.431248 5.765170 5.892979 11 12 13 14 15 11 C 0.000000 12 C 1.463167 0.000000 13 C 2.509928 1.546111 0.000000 14 C 2.880738 2.667422 1.544483 0.000000 15 C 2.483699 3.057652 2.636470 1.536565 0.000000 16 C 1.531684 2.644112 2.976169 2.495621 1.516164 17 H 2.116323 1.114453 2.183530 3.447417 3.802489 18 H 3.199141 2.163614 1.106660 2.163858 3.220173 19 H 3.809807 3.492948 2.158988 1.109854 2.154844 20 H 2.771647 3.362352 3.026147 2.181549 1.110568 21 H 2.972194 3.578035 4.824453 5.447917 4.856243 22 H 4.673558 5.716026 6.862150 7.092095 6.056554 23 H 4.905940 6.137521 6.839991 6.541956 5.202476 24 H 4.158841 5.533700 5.985138 5.294967 3.781615 25 H 2.880431 4.316900 5.099358 4.730754 3.513570 26 H 2.231322 3.134336 3.393597 2.850610 2.174509 27 H 3.459111 4.103654 3.559889 2.180035 1.106692 28 H 3.471043 3.251951 2.167987 1.107843 2.164559 29 H 3.284656 2.156473 1.110609 2.154644 3.465698 30 H 2.116865 1.110026 2.183939 3.352687 3.867402 16 17 18 19 20 16 C 0.000000 17 H 3.486960 0.000000 18 H 3.791381 2.260853 0.000000 19 H 3.437129 4.058053 2.258103 0.000000 20 H 2.168488 3.813938 3.267498 2.407791 0.000000 21 H 4.100862 3.098857 4.937847 6.070871 4.481256 22 H 5.226132 5.453433 7.058092 7.692281 5.580891 23 H 4.778408 6.131888 7.040355 6.957645 4.570726 24 H 3.347614 5.946055 6.459432 5.813542 3.521769 25 H 2.244795 4.932301 5.859023 5.613125 3.805399 26 H 1.102171 4.134348 4.376649 3.874483 3.086671 27 H 2.169858 4.900022 4.147955 2.554620 1.771861 28 H 2.875267 4.186554 2.959099 1.765433 3.069977 29 H 3.709586 2.816743 1.765157 2.701124 4.028149 30 H 3.228699 1.767119 2.906103 4.251960 4.351141 21 22 23 24 25 21 H 0.000000 22 H 2.450170 0.000000 23 H 3.872011 2.462822 0.000000 24 H 4.662811 4.068743 2.326414 0.000000 25 H 4.092104 4.177915 3.791389 2.329103 0.000000 26 H 4.943070 5.998370 5.605524 3.923823 2.411403 27 H 5.799988 6.718579 5.536683 3.777668 3.780999 28 H 6.280783 7.877115 7.317065 5.816331 5.024672 29 H 5.686382 7.791592 7.875065 6.909366 5.803376 30 H 4.146241 6.280200 6.933515 6.254696 4.689990 26 27 28 29 30 26 H 0.000000 27 H 2.467757 0.000000 28 H 2.797644 2.406872 0.000000 29 H 3.840211 4.236979 2.257410 0.000000 30 H 3.388998 4.817983 3.633265 2.253177 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878824 1.562187 0.006725 2 6 0 -0.706086 0.779840 0.437908 3 6 0 -0.812117 -0.684533 0.898529 4 6 0 -1.580295 -1.526718 -0.116852 5 6 0 -2.647317 -0.701445 -0.875371 6 6 0 -3.069369 0.588780 -0.146462 7 1 0 -2.124987 2.369771 0.719632 8 1 0 -0.878913 -1.967145 -0.857556 9 1 0 -2.251949 -0.437948 -1.874027 10 1 0 -3.462034 0.326942 0.857039 11 6 0 0.637162 0.784998 0.415214 12 6 0 1.761724 1.597507 -0.049595 13 6 0 2.957307 0.749560 -0.541557 14 6 0 2.938895 -0.779916 -0.327567 15 6 0 1.575136 -1.453835 -0.110712 16 6 0 0.769501 -0.661771 0.900397 17 1 0 1.423979 2.268418 -0.872888 18 1 0 3.099171 0.947308 -1.621124 19 1 0 3.416059 -1.250720 -1.212120 20 1 0 1.027273 -1.519470 -1.074507 21 1 0 -1.666530 2.060025 -0.963643 22 1 0 -3.895323 1.081085 -0.685267 23 1 0 -3.539385 -1.327682 -1.054916 24 1 0 -2.055557 -2.384337 0.392128 25 1 0 -1.229668 -0.821551 1.908810 26 1 0 1.181240 -0.773340 1.916667 27 1 0 1.717104 -2.496159 0.233050 28 1 0 3.597669 -1.023469 0.529180 29 1 0 3.869680 1.142667 -0.045075 30 1 0 2.097868 2.277687 0.760665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8593488 0.6716913 0.5600604 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2254381490 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001690 0.000549 -0.004151 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.148121159361E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0003 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 0.000786753 0.001731232 0.001517936 2 6 -0.002944302 -0.000161371 0.000233878 3 6 0.000599789 0.000796310 0.001903472 4 6 0.000417326 0.000996578 0.000966958 5 6 0.000178582 -0.000643276 -0.001638852 6 6 0.001189796 0.001036263 -0.001311519 7 1 0.000225007 -0.000339010 -0.000876793 8 1 -0.000841712 -0.000674646 -0.000964477 9 1 0.000206757 -0.000354037 0.000501760 10 1 -0.000022347 -0.000494936 0.000900223 11 6 -0.001477977 0.000837980 -0.001456605 12 6 0.001525278 -0.002723283 0.002156205 13 6 0.000750854 -0.000222834 0.000092702 14 6 0.001596000 0.000098125 0.000428498 15 6 -0.001128095 0.001788562 0.001152015 16 6 -0.001496299 -0.000086485 -0.001374172 17 1 0.000926164 0.000475119 -0.001038653 18 1 -0.001082151 0.000221690 0.000401792 19 1 0.000546697 0.000001850 -0.000744025 20 1 0.000179435 -0.000550574 -0.000521851 21 1 -0.000179516 -0.000502481 -0.000684754 22 1 -0.000117535 0.000024582 0.000774582 23 1 -0.000003230 0.000342307 -0.000224110 24 1 -0.000155359 -0.000334412 -0.000058849 25 1 0.000475787 -0.000771128 -0.000129811 26 1 0.000326308 -0.000091493 -0.000268824 27 1 0.000187009 -0.000261369 0.000746164 28 1 -0.000841217 -0.000600045 -0.000788190 29 1 -0.000170931 0.000555081 0.001105698 30 1 0.000343129 -0.000094299 -0.000800399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944302 RMS 0.000932801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003111550 RMS 0.000413559 Search for a local minimum. Step number 13 out of a maximum of 180 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 12 13 DE= -5.18D-04 DEPred=-3.67D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 4.0351D+00 1.2094D+00 Trust test= 1.41D+00 RLast= 4.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00064 0.00301 0.00447 0.00670 0.00875 Eigenvalues --- 0.01017 0.01415 0.02151 0.02264 0.02538 Eigenvalues --- 0.02804 0.03007 0.03268 0.03465 0.03836 Eigenvalues --- 0.03873 0.04040 0.04151 0.04273 0.04676 Eigenvalues --- 0.04978 0.05045 0.05323 0.05407 0.05619 Eigenvalues --- 0.05818 0.06030 0.07122 0.07249 0.07836 Eigenvalues --- 0.07970 0.08077 0.08134 0.08696 0.08863 Eigenvalues --- 0.08986 0.09018 0.09418 0.09662 0.09712 Eigenvalues --- 0.10023 0.10070 0.11502 0.11813 0.12237 Eigenvalues --- 0.12372 0.12925 0.14366 0.16693 0.17782 Eigenvalues --- 0.18746 0.19081 0.19280 0.20181 0.20472 Eigenvalues --- 0.21067 0.21560 0.22018 0.23607 0.24308 Eigenvalues --- 0.25417 0.26451 0.26817 0.26921 0.28203 Eigenvalues --- 0.29283 0.31985 0.33493 0.33942 0.34902 Eigenvalues --- 0.35546 0.37605 0.38357 0.38756 0.41713 Eigenvalues --- 0.42181 0.44581 0.48173 0.50492 0.52080 Eigenvalues --- 0.56410 0.61930 0.64946 0.66644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.38230685D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.77115 0.00000 0.00337 0.22547 Iteration 1 RMS(Cart)= 0.13760945 RMS(Int)= 0.04668300 Iteration 2 RMS(Cart)= 0.05825504 RMS(Int)= 0.00463238 Iteration 3 RMS(Cart)= 0.00343332 RMS(Int)= 0.00375785 Iteration 4 RMS(Cart)= 0.00001684 RMS(Int)= 0.00375785 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00375785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78586 -0.00161 -0.00700 0.02029 0.00931 2.79516 R2 2.92046 -0.00066 -0.00116 0.00248 0.00011 2.92056 R3 2.08815 0.00070 0.00162 -0.00094 0.00067 2.08882 R4 2.09966 -0.00055 -0.00169 0.00406 0.00237 2.10203 R5 2.90785 -0.00021 -0.00124 0.00430 0.00142 2.90926 R6 2.53875 0.00066 0.00023 0.00060 -0.00184 2.53692 R7 2.88477 -0.00043 -0.00246 0.00997 0.00945 2.89422 R8 2.98914 -0.00057 -0.00180 0.00897 0.00992 2.99906 R9 2.08195 0.00002 0.00374 -0.02300 -0.01925 2.06270 R10 2.92448 -0.00091 -0.00032 -0.00555 -0.00233 2.92215 R11 2.09968 -0.00144 -0.00197 -0.00188 -0.00384 2.09584 R12 2.08765 -0.00010 0.00084 -0.00146 -0.00062 2.08703 R13 2.91172 -0.00096 -0.00090 -0.00127 -0.00133 2.91040 R14 2.08989 0.00055 0.00072 0.00228 0.00300 2.09289 R15 2.08744 0.00017 0.00121 -0.00231 -0.00110 2.08634 R16 2.09560 -0.00086 -0.00109 -0.00540 -0.00649 2.08911 R17 2.08288 0.00050 0.00176 0.00044 0.00220 2.08508 R18 2.76499 0.00311 0.00368 0.00409 0.00567 2.77065 R19 2.89446 0.00006 0.00217 -0.01064 -0.01002 2.88444 R20 2.92173 0.00046 0.00022 -0.00345 -0.00613 2.91560 R21 2.10601 -0.00136 -0.00307 0.00133 -0.00174 2.10427 R22 2.09765 0.00067 0.00069 0.00368 0.00437 2.10202 R23 2.91865 0.00040 0.00146 -0.00769 -0.00549 2.91316 R24 2.09128 0.00030 0.00007 0.00348 0.00355 2.09483 R25 2.09875 -0.00073 -0.00090 -0.00274 -0.00364 2.09511 R26 2.90369 0.00108 0.00115 -0.00023 0.00344 2.90712 R27 2.09732 -0.00033 -0.00078 0.00003 -0.00075 2.09657 R28 2.09352 0.00003 0.00052 -0.00370 -0.00318 2.09034 R29 2.86513 0.00103 0.00264 -0.02498 -0.01925 2.84589 R30 2.09867 -0.00063 -0.00023 -0.00892 -0.00915 2.08952 R31 2.09134 -0.00058 -0.00136 -0.00813 -0.00949 2.08185 R32 2.08280 0.00038 -0.00232 0.01293 0.01060 2.09340 A1 1.88342 -0.00038 0.00345 -0.00144 0.00033 1.88375 A2 1.95667 -0.00010 -0.00451 -0.00382 -0.00470 1.95197 A3 1.91902 0.00012 0.00104 0.01408 0.01439 1.93341 A4 1.93121 0.00008 -0.00118 -0.00532 -0.00250 1.92871 A5 1.92073 0.00037 0.00144 0.00602 0.00067 1.92140 A6 1.85308 -0.00006 -0.00030 -0.00910 -0.00805 1.84503 A7 2.13859 0.00050 0.00154 0.00527 0.00683 2.14542 A8 1.64848 -0.00010 -0.00035 -0.00030 -0.00085 1.64763 A9 1.93969 0.00013 0.01035 -0.04723 -0.04056 1.89913 A10 1.48846 0.00020 0.00110 -0.00657 -0.00685 1.48162 A11 2.00311 -0.00039 -0.01386 0.06179 0.04939 2.05250 A12 2.10817 0.00014 0.00724 -0.03853 -0.03366 2.07451 A13 1.92902 0.00013 0.00057 0.00618 0.00859 1.93761 A14 1.96023 -0.00025 -0.00685 0.02621 0.02151 1.98174 A15 1.95926 -0.00047 -0.00177 0.01101 0.00687 1.96613 A16 1.92244 0.00018 0.00143 -0.00550 -0.00399 1.91845 A17 1.91592 0.00008 0.00096 -0.00690 -0.00463 1.91130 A18 1.89639 0.00016 0.00088 -0.00057 -0.00116 1.89523 A19 1.92110 0.00010 -0.00104 -0.00133 0.00056 1.92166 A20 1.84521 -0.00002 -0.00038 0.00280 0.00206 1.84726 A21 1.98617 0.00038 0.00575 -0.00120 0.00709 1.99326 A22 1.89987 0.00003 -0.00038 0.00128 -0.00248 1.89738 A23 1.91150 -0.00034 -0.00255 -0.00062 -0.00136 1.91014 A24 1.90244 -0.00036 -0.00092 -0.00755 -0.00847 1.89397 A25 1.90753 0.00012 -0.00256 0.00754 0.00344 1.91097 A26 1.85148 0.00016 0.00031 0.00059 0.00131 1.85279 A27 1.94260 0.00030 0.00751 -0.00834 -0.00502 1.93758 A28 1.90900 -0.00017 -0.00022 0.00247 0.00084 1.90985 A29 1.92240 -0.00009 -0.00335 0.00075 0.00134 1.92374 A30 1.90431 0.00006 0.00142 0.00516 0.00839 1.91270 A31 1.92625 -0.00019 -0.00552 0.00343 -0.00138 1.92487 A32 1.85717 0.00007 -0.00022 -0.00312 -0.00398 1.85319 A33 1.64828 -0.00032 -0.00083 0.00143 0.00104 1.64932 A34 2.16367 0.00006 -0.00155 -0.00401 -0.00975 2.15392 A35 1.97236 -0.00040 -0.00150 -0.00990 -0.02377 1.94860 A36 1.91352 0.00032 0.00181 0.01132 0.01676 1.93028 A37 1.91892 0.00029 -0.00169 -0.00086 0.00334 1.92225 A38 1.90652 -0.00039 0.00150 -0.00846 -0.00713 1.89939 A39 1.91151 0.00017 -0.00168 0.00480 0.00800 1.91950 A40 1.83602 0.00004 0.00177 0.00408 0.00467 1.84070 A41 2.08266 0.00009 0.00000 -0.01446 -0.03684 2.04582 A42 1.88760 -0.00011 0.00010 0.00994 0.01732 1.90492 A43 1.87433 0.00015 -0.00072 0.00046 0.00592 1.88025 A44 1.88982 0.00005 0.00046 0.00182 0.00838 1.89820 A45 1.87378 -0.00024 -0.00010 0.00058 0.00795 1.88173 A46 1.84163 0.00006 0.00027 0.00351 0.00063 1.84226 A47 2.05382 0.00027 0.00116 -0.02525 -0.03900 2.01483 A48 1.88024 -0.00004 0.00201 -0.00031 0.00691 1.88715 A49 1.89417 -0.00001 -0.00206 0.01461 0.01613 1.91030 A50 1.88390 -0.00015 -0.00104 -0.00463 -0.00184 1.88206 A51 1.89886 -0.00022 -0.00102 0.01229 0.01638 1.91524 A52 1.84153 0.00014 0.00101 0.00607 0.00490 1.84643 A53 1.91410 0.00006 0.00083 -0.01316 -0.01732 1.89678 A54 1.91907 -0.00001 -0.00120 0.00252 0.00041 1.91948 A55 1.92097 -0.00019 -0.00048 0.00612 0.00948 1.93045 A56 1.92569 -0.00010 -0.00164 -0.00391 -0.00534 1.92036 A57 1.93162 0.00019 0.00148 0.00963 0.01383 1.94544 A58 1.85166 0.00003 0.00097 -0.00061 -0.00044 1.85122 A59 1.49756 0.00022 -0.00077 0.00190 -0.00090 1.49666 A60 2.12117 -0.00027 -0.00626 0.02778 0.02134 2.14251 A61 1.95321 0.00010 0.00821 -0.04053 -0.03163 1.92159 A62 1.90510 -0.00015 -0.01388 0.07582 0.05838 1.96349 A63 2.00421 -0.00022 0.01161 -0.07688 -0.06449 1.93972 A64 1.94285 0.00024 0.00061 0.00640 0.00882 1.95166 A65 3.78707 0.00040 0.00119 0.00497 0.00598 3.79305 A66 3.81195 -0.00026 -0.00237 -0.00258 -0.00871 3.80324 A67 2.98404 0.00000 0.00981 -0.03092 -0.02377 2.96028 A68 3.00559 -0.00023 -0.00354 0.02754 0.02163 3.02722 D1 -0.18720 0.00024 0.01623 -0.19660 -0.18488 -0.37208 D2 1.94379 0.00001 0.01420 -0.20668 -0.19076 1.75303 D3 -2.28233 -0.00004 0.01170 -0.21125 -0.19441 -2.47675 D4 -0.77128 0.00003 0.00421 0.12193 0.13058 -0.64070 D5 1.33426 0.00019 0.01084 0.12467 0.13840 1.47266 D6 -2.91362 0.00013 0.00853 0.12277 0.13484 -2.77878 D7 -2.91788 0.00036 0.00829 0.13097 0.13774 -2.78014 D8 -0.81234 0.00052 0.01491 0.13371 0.14557 -0.66678 D9 1.22296 0.00045 0.01261 0.13181 0.14201 1.36497 D10 1.32278 0.00015 0.00850 0.14167 0.14869 1.47147 D11 -2.85487 0.00032 0.01512 0.14441 0.15651 -2.69835 D12 -0.81956 0.00025 0.01282 0.14251 0.15295 -0.66661 D13 -0.30215 0.00022 0.04338 -0.33624 -0.29516 -0.59731 D14 2.01759 0.00004 0.03344 -0.29402 -0.25980 1.75779 D15 -2.36429 -0.00012 0.03247 -0.30166 -0.26424 -2.62853 D16 0.32688 -0.00024 0.04978 -0.27418 -0.22032 0.10656 D17 2.07726 0.00005 0.05488 -0.28897 -0.21923 1.85803 D18 -2.44029 0.00013 0.05603 -0.29724 -0.22677 -2.66706 D19 2.92602 -0.00021 0.02411 -0.12160 -0.10814 2.81788 D20 -1.60679 0.00008 0.02922 -0.13639 -0.10705 -1.71384 D21 0.15885 0.00016 0.03037 -0.14466 -0.11459 0.04426 D22 -1.54101 -0.00032 0.02849 -0.17025 -0.15577 -1.69678 D23 0.20937 -0.00002 0.03360 -0.18504 -0.15469 0.05469 D24 1.97501 0.00006 0.03475 -0.19331 -0.16223 1.81278 D25 0.88831 -0.00029 -0.02000 0.11056 0.08976 0.97807 D26 3.00451 -0.00004 -0.00985 0.05975 0.04671 3.05123 D27 -1.31648 -0.00026 -0.01797 0.09193 0.07320 -1.24328 D28 -2.09573 -0.00029 -0.02981 0.14148 0.11352 -1.98221 D29 0.02047 -0.00004 -0.01966 0.09067 0.07048 0.09095 D30 1.98266 -0.00026 -0.02778 0.12285 0.09697 2.07963 D31 -0.02113 0.00005 0.02020 -0.09373 -0.07336 -0.09449 D32 0.51937 0.00037 0.02182 0.02596 0.04462 0.56399 D33 2.55335 -0.00002 0.02396 0.00691 0.02707 2.58042 D34 -1.86183 0.00030 0.02686 0.01769 0.04380 -1.81803 D35 -0.53348 0.00029 0.00187 0.06545 0.07021 -0.46327 D36 1.58218 0.00031 0.00279 0.06832 0.07057 1.65275 D37 -2.67613 0.00043 0.00374 0.06450 0.06808 -2.60804 D38 -2.23235 -0.00011 -0.01040 0.12238 0.11787 -2.11448 D39 -0.11668 -0.00010 -0.00949 0.12525 0.11822 0.00154 D40 1.90820 0.00002 -0.00854 0.12143 0.11574 2.02393 D41 1.71163 -0.00002 -0.00806 0.11536 0.11034 1.82197 D42 -2.45589 0.00000 -0.00714 0.11823 0.11069 -2.34520 D43 -0.43101 0.00012 -0.00619 0.11441 0.10821 -0.32280 D44 -0.01795 0.00003 0.01720 -0.07956 -0.06200 -0.07995 D45 -1.93670 0.00011 0.03459 -0.17439 -0.13486 -2.07156 D46 1.99112 -0.00010 0.03063 -0.16642 -0.13428 1.85683 D47 1.93401 0.00033 0.03155 -0.14477 -0.11703 1.81699 D48 0.01526 0.00041 0.04894 -0.23960 -0.18988 -0.17462 D49 -2.34011 0.00020 0.04498 -0.23163 -0.18930 -2.52941 D50 -2.02280 0.00039 0.03225 -0.14652 -0.11545 -2.13825 D51 2.34163 0.00047 0.04964 -0.24135 -0.18830 2.15333 D52 -0.01374 0.00026 0.04568 -0.23338 -0.18772 -0.20146 D53 -0.36293 0.00016 0.01505 -0.11792 -0.10425 -0.46718 D54 1.76251 -0.00003 0.01753 -0.12750 -0.11217 1.65034 D55 -2.50357 -0.00001 0.01630 -0.12642 -0.11273 -2.61630 D56 -2.49349 0.00012 0.01380 -0.11779 -0.10289 -2.59638 D57 -0.36804 -0.00007 0.01628 -0.12737 -0.11082 -0.47886 D58 1.64906 -0.00004 0.01505 -0.12628 -0.11138 1.53768 D59 1.77679 0.00001 0.01433 -0.12009 -0.10500 1.67178 D60 -2.38096 -0.00018 0.01681 -0.12966 -0.11293 -2.49388 D61 -0.36386 -0.00016 0.01558 -0.12858 -0.11349 -0.47734 D62 1.09501 0.00000 -0.02084 0.03587 0.00886 1.10387 D63 -1.01329 -0.00003 -0.02652 0.03469 0.00548 -1.00781 D64 -3.04805 -0.00003 -0.02393 0.03346 0.00616 -3.04189 D65 -1.02901 -0.00003 -0.02362 0.04056 0.01347 -1.01553 D66 -3.13731 -0.00006 -0.02929 0.03938 0.01009 -3.12721 D67 1.11112 -0.00007 -0.02671 0.03815 0.01077 1.12189 D68 -3.04536 -0.00009 -0.02210 0.03988 0.01472 -3.03064 D69 1.12953 -0.00012 -0.02777 0.03870 0.01134 1.14086 D70 -0.90523 -0.00013 -0.02519 0.03748 0.01202 -0.89322 D71 0.40222 0.00040 -0.00049 0.12654 0.12767 0.52989 D72 2.53344 -0.00014 0.00172 0.11707 0.11417 2.64761 D73 -1.73937 0.00025 0.00392 0.12793 0.13152 -1.60785 D74 0.02055 -0.00004 -0.01967 0.09112 0.07108 0.09163 D75 2.14954 -0.00027 -0.02791 0.13132 0.10305 2.25260 D76 -1.93824 -0.00023 -0.03006 0.14356 0.11139 -1.82686 D77 -2.98504 0.00019 -0.01612 0.06358 0.04945 -2.93559 D78 -0.85605 -0.00004 -0.02437 0.10378 0.08142 -0.77463 D79 1.33935 0.00000 -0.02651 0.11602 0.08976 1.42911 D80 -0.14082 -0.00045 0.03614 -0.39021 -0.35457 -0.49539 D81 2.02772 -0.00040 0.03688 -0.38999 -0.35632 1.67140 D82 -2.27564 -0.00031 0.03689 -0.38089 -0.34401 -2.61965 D83 -2.27595 -0.00030 0.03376 -0.39186 -0.35497 -2.63092 D84 -0.10741 -0.00026 0.03450 -0.39164 -0.35672 -0.46413 D85 1.87241 -0.00017 0.03451 -0.38254 -0.34441 1.52800 D86 2.00490 -0.00022 0.03174 -0.39470 -0.36097 1.64393 D87 -2.10975 -0.00018 0.03248 -0.39448 -0.36271 -2.47246 D88 -0.12993 -0.00009 0.03249 -0.38538 -0.35040 -0.48033 D89 0.37589 0.00045 -0.04366 0.41345 0.36937 0.74526 D90 2.50863 0.00041 -0.04255 0.38915 0.34563 2.85425 D91 -1.78867 0.00055 -0.04139 0.40333 0.36322 -1.42545 D92 -1.79157 0.00048 -0.04423 0.40932 0.36665 -1.42492 D93 0.34116 0.00044 -0.04311 0.38501 0.34291 0.68407 D94 2.32705 0.00059 -0.04195 0.39920 0.36050 2.68755 D95 2.51099 0.00051 -0.04472 0.40408 0.35776 2.86875 D96 -1.63947 0.00047 -0.04360 0.37977 0.33402 -1.30545 D97 0.34642 0.00062 -0.04244 0.39396 0.35161 0.69803 D98 -0.81007 -0.00018 0.01198 -0.13586 -0.11999 -0.93007 D99 1.31037 -0.00026 0.00972 -0.14758 -0.13728 1.17309 D100 -2.93911 -0.00034 0.00991 -0.14324 -0.13195 -3.07106 D101 -2.94093 -0.00019 0.00932 -0.11368 -0.10088 -3.04181 D102 -0.82049 -0.00028 0.00706 -0.12541 -0.11816 -0.93865 D103 1.21321 -0.00035 0.00724 -0.12107 -0.11284 1.10038 D104 1.35214 -0.00017 0.00919 -0.12462 -0.11407 1.23807 D105 -2.81060 -0.00026 0.00692 -0.13635 -0.13136 -2.94196 D106 -0.77690 -0.00033 0.00711 -0.13201 -0.12603 -0.90293 D107 2.67707 -0.00005 0.00532 -0.03393 -0.03477 2.64230 D108 0.98371 -0.00011 0.01731 -0.09823 -0.08422 0.89949 D109 -1.24665 0.00010 0.01231 -0.06051 -0.05114 -1.29779 D110 0.56061 -0.00002 0.00732 -0.02599 -0.02093 0.53968 D111 -1.13275 -0.00008 0.01931 -0.09030 -0.07037 -1.20312 D112 2.92007 0.00013 0.01431 -0.05257 -0.03729 2.88278 D113 -1.48346 -0.00012 0.00624 -0.02871 -0.02552 -1.50897 D114 3.10637 -0.00018 0.01823 -0.09302 -0.07497 3.03141 D115 0.87601 0.00003 0.01324 -0.05529 -0.04189 0.83412 Item Value Threshold Converged? Maximum Force 0.003112 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 1.146869 0.001800 NO RMS Displacement 0.185838 0.001200 NO Predicted change in Energy=-1.007553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781850 -0.653404 -0.039934 2 6 0 -0.645112 0.173129 -0.500924 3 6 0 -0.827579 1.542115 -1.181139 4 6 0 -1.646414 2.447793 -0.256523 5 6 0 -2.575178 1.650480 0.688379 6 6 0 -3.003313 0.275998 0.141155 7 1 0 -2.015437 -1.465472 -0.752531 8 1 0 -0.967347 3.072128 0.359198 9 1 0 -2.053856 1.497944 1.653540 10 1 0 -3.513309 0.406565 -0.830961 11 6 0 0.682234 0.308147 -0.352014 12 6 0 1.823697 -0.275500 0.359364 13 6 0 2.786845 0.811991 0.879128 14 6 0 2.849366 2.134401 0.089328 15 6 0 1.492061 2.695830 -0.367991 16 6 0 0.756463 1.621980 -1.125428 17 1 0 1.476063 -0.889254 1.220994 18 1 0 2.542125 1.039286 1.936156 19 1 0 3.333645 2.897892 0.732332 20 1 0 0.899553 3.013617 0.509835 21 1 0 -1.539089 -1.157043 0.921695 22 1 0 -3.741398 -0.191154 0.815281 23 1 0 -3.472471 2.252261 0.915620 24 1 0 -2.238992 3.155193 -0.863283 25 1 0 -1.229301 1.552998 -2.196001 26 1 0 1.181252 1.466783 -2.136688 27 1 0 1.633369 3.598543 -0.983472 28 1 0 3.515870 2.010290 -0.784718 29 1 0 3.807264 0.378846 0.896739 30 1 0 2.369668 -0.980372 -0.305747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479136 0.000000 3 C 2.652035 1.539516 0.000000 4 C 3.111700 2.497285 1.531554 0.000000 5 C 2.543166 2.705950 2.561435 1.546334 0.000000 6 C 1.545495 2.446214 2.843472 2.591527 1.540115 7 H 1.105356 2.150840 3.261946 3.961798 3.478318 8 H 3.834359 3.041026 2.175571 1.109071 2.171305 9 H 2.751389 2.895066 3.088869 2.171765 1.107510 10 H 2.178809 2.896545 2.936877 2.825223 2.176192 11 C 2.663397 1.342479 2.118881 3.163828 3.673556 12 C 3.647221 2.652618 3.564567 4.453910 4.813290 13 C 4.885185 3.753800 4.223960 4.859973 5.430538 14 C 5.407100 4.050477 3.935075 4.519942 5.478935 15 C 4.695049 3.308957 2.715326 3.150234 4.330255 16 C 3.577527 2.110352 1.587032 2.685290 3.793487 17 H 3.501366 2.931389 4.121718 4.802999 4.811080 18 H 5.046473 4.104639 4.617929 4.933112 5.302575 19 H 6.275061 4.977525 4.776534 5.097197 6.039218 20 H 4.575939 3.387624 2.829787 2.718347 3.736814 21 H 1.112346 2.142988 3.494797 3.794016 3.001683 22 H 2.187441 3.384093 3.934496 3.535783 2.183527 23 H 3.494878 3.784620 3.449081 2.178677 1.104043 24 H 3.923302 3.400657 2.166828 1.104410 2.187427 25 H 3.134031 2.262433 1.091533 2.176285 3.184421 26 H 4.203754 2.772160 2.225792 3.534558 4.703778 27 H 5.534712 4.142196 3.213134 3.551008 4.929696 28 H 5.976270 4.557353 4.386557 5.207646 6.276970 29 H 5.760303 4.671127 5.210810 5.945853 6.511224 30 H 4.172849 3.233815 4.165530 5.280498 5.688689 6 7 8 9 10 6 C 0.000000 7 H 2.192554 0.000000 8 H 3.465695 4.787927 0.000000 9 H 2.163776 3.817393 2.309519 0.000000 10 H 1.105511 2.398811 3.873452 3.081210 0.000000 11 C 3.718535 3.253239 3.296442 3.595004 4.223938 12 C 4.863311 4.170287 4.358502 4.455942 5.510510 13 C 5.861555 5.559772 4.412765 4.950014 6.540697 14 C 6.140864 6.110166 3.939474 5.185888 6.657025 15 C 5.130614 5.455900 2.592120 4.253827 5.523477 16 C 4.189489 4.165914 2.697881 3.954230 4.449145 17 H 4.752755 4.051839 4.733444 4.283240 5.548288 18 H 5.878479 5.854419 4.351509 4.627449 6.687717 19 H 6.883375 7.060909 4.320661 5.642132 7.451937 20 H 4.781511 5.491173 1.873881 3.511118 5.297906 21 H 2.192442 1.767787 4.304552 2.801702 3.068260 22 H 1.103379 2.657229 4.307247 2.530519 1.766184 23 H 2.173826 4.327495 2.693963 1.768046 2.541418 24 H 3.143700 4.627396 1.765910 3.019130 3.029833 25 H 3.200023 3.436973 2.984194 3.937244 2.897298 26 H 4.910919 4.553332 3.663749 4.983245 4.986772 27 H 5.814027 6.245908 2.973819 4.996196 6.058075 28 H 6.809167 6.532787 4.747133 6.101594 7.209953 29 H 6.853134 6.326567 5.508141 6.014803 7.521736 30 H 5.535984 4.434420 5.291557 5.435847 6.067031 11 12 13 14 15 11 C 0.000000 12 C 1.466166 0.000000 13 C 2.489771 1.542869 0.000000 14 C 2.868179 2.632972 1.541577 0.000000 15 C 2.521330 3.076984 2.603963 1.538383 0.000000 16 C 1.526380 2.635152 2.965936 2.473550 1.505978 17 H 2.130326 1.113530 2.174686 3.508436 3.921474 18 H 3.038006 2.175103 1.108539 2.168974 3.025866 19 H 3.861679 3.534043 2.161370 1.109458 2.154755 20 H 2.847733 3.419792 2.923253 2.179821 1.105727 21 H 2.950151 3.521600 4.753169 5.548421 5.069101 22 H 4.602217 5.584377 6.605175 7.026620 6.092938 23 H 4.758996 5.894777 6.422986 6.376698 5.146939 24 H 4.111037 5.456186 5.812541 5.276445 3.791712 25 H 2.933242 4.381107 5.112234 4.711293 3.471814 26 H 2.185525 3.111039 3.478768 2.860676 2.176109 27 H 3.482830 4.104588 3.544666 2.184779 1.101669 28 H 3.333769 3.065486 2.176185 1.106159 2.177023 29 H 3.366036 2.156729 1.108684 2.156723 3.511143 30 H 2.123643 1.112341 2.188729 3.176162 3.780018 16 17 18 19 20 16 C 0.000000 17 H 3.511384 0.000000 18 H 3.591854 2.316724 0.000000 19 H 3.423607 4.246396 2.351619 0.000000 20 H 2.152025 4.008805 2.937757 2.446978 0.000000 21 H 4.145267 3.041781 4.744396 6.342073 4.848815 22 H 5.223462 5.279569 6.500231 7.720448 5.648210 23 H 4.737827 5.869443 6.219981 6.839126 4.456335 24 H 3.375235 5.873959 5.930683 5.802281 3.428696 25 H 2.257021 4.995943 5.618031 5.586085 3.739917 26 H 1.107782 4.112402 4.315413 3.861624 3.078334 27 H 2.167006 5.002473 3.987463 2.515121 1.763686 28 H 2.807346 4.073211 3.048636 1.767055 3.086689 29 H 3.865479 2.673522 1.765543 2.568450 3.942905 30 H 3.169628 1.771376 3.022398 4.128897 4.333401 21 22 23 24 25 21 H 0.000000 22 H 2.407162 0.000000 23 H 3.919356 2.460216 0.000000 24 H 4.719257 4.033961 2.345475 0.000000 25 H 4.142502 4.291913 3.899098 2.315738 0.000000 26 H 4.861936 5.974560 5.620561 4.021239 2.412824 27 H 6.025757 6.818023 5.611473 3.899510 3.721473 28 H 6.204551 7.750760 7.196291 5.868169 4.971668 29 H 5.562649 7.570590 7.516953 6.882077 6.025833 30 H 4.100757 6.262963 6.787654 6.217194 4.789949 26 27 28 29 30 26 H 0.000000 27 H 2.465506 0.000000 28 H 2.752029 2.471004 0.000000 29 H 4.157069 4.315954 2.360893 0.000000 30 H 3.279214 4.686994 3.238402 2.315195 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975810 1.498549 0.212651 2 6 0 -0.758173 0.729609 0.550195 3 6 0 -0.787770 -0.764588 0.919800 4 6 0 -1.463091 -1.540714 -0.214761 5 6 0 -2.457873 -0.672988 -1.020126 6 6 0 -3.067452 0.494475 -0.221753 7 1 0 -2.327161 2.107575 1.065558 8 1 0 -0.695697 -1.936835 -0.910629 9 1 0 -1.933846 -0.259134 -1.903698 10 1 0 -3.583152 0.101760 0.673782 11 6 0 0.579177 0.783549 0.446107 12 6 0 1.658156 1.633148 -0.067340 13 6 0 2.762149 0.800016 -0.751106 14 6 0 2.966866 -0.644074 -0.251949 15 6 0 1.677825 -1.442883 0.006699 16 6 0 0.794883 -0.647375 0.931659 17 1 0 1.260331 2.372112 -0.799198 18 1 0 2.575819 0.776529 -1.843620 19 1 0 3.559010 -1.191869 -1.013647 20 1 0 1.152930 -1.632496 -0.947850 21 1 0 -1.771685 2.220133 -0.608911 22 1 0 -3.839432 1.006183 -0.821459 23 1 0 -3.267309 -1.311958 -1.414387 24 1 0 -1.979483 -2.424729 0.199457 25 1 0 -1.212038 -1.037801 1.887682 26 1 0 1.169986 -0.663300 1.973880 27 1 0 1.913364 -2.433544 0.427160 28 1 0 3.589253 -0.633016 0.662435 29 1 0 3.721156 1.341772 -0.624667 30 1 0 2.094626 2.238268 0.757660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8114316 0.6865255 0.5809511 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5371009700 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.009892 0.002298 -0.018932 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.129649310956E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0003 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 0.003388341 0.001709626 0.002426013 2 6 -0.007225554 -0.003498268 0.001723407 3 6 0.002895233 0.001439290 0.008192926 4 6 -0.001373066 0.001016766 -0.001679478 5 6 -0.000345147 -0.000108702 -0.000428778 6 6 0.001715817 0.001244179 -0.001314408 7 1 0.000485130 0.000058918 -0.001160071 8 1 -0.000067197 0.000308990 -0.000002900 9 1 0.000109703 0.000064675 0.000359067 10 1 -0.000161900 0.000344351 -0.000465741 11 6 0.000648999 -0.002712047 0.001586961 12 6 0.001410648 -0.004289794 0.000820969 13 6 0.002245204 0.001410058 0.001392363 14 6 0.001794840 0.001483530 0.001930149 15 6 0.001614708 0.000110909 0.003524163 16 6 -0.005777063 -0.003084792 -0.010358431 17 1 0.000299573 0.000139839 -0.001577347 18 1 -0.001834487 0.000064920 -0.001258856 19 1 0.001376632 -0.000579256 -0.000484854 20 1 -0.001181041 0.001008464 0.002337276 21 1 0.000417096 0.001015963 -0.001714194 22 1 0.000387454 0.000062244 0.000535908 23 1 -0.000277320 0.000439092 -0.000216973 24 1 -0.000518739 -0.000249568 0.000012443 25 1 -0.000492873 -0.002381069 -0.002758886 26 1 0.001018555 0.003180070 -0.000506015 27 1 0.000638772 0.001167771 -0.000971366 28 1 -0.001240992 -0.000872846 -0.000905659 29 1 0.000400212 0.000360932 0.001152129 30 1 -0.000351538 0.001145754 -0.000189817 ------------------------------------------------------------------- Cartesian Forces: Max 0.010358431 RMS 0.002239635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005996119 RMS 0.000921288 Search for a local minimum. Step number 14 out of a maximum of 180 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 13 14 DE= -1.85D-03 DEPred=-1.01D-03 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 1.94D+00 DXNew= 4.0351D+00 5.8294D+00 Trust test= 1.83D+00 RLast= 1.94D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00052 0.00327 0.00455 0.00591 0.00893 Eigenvalues --- 0.01028 0.01441 0.02251 0.02354 0.02599 Eigenvalues --- 0.02817 0.03062 0.03328 0.03520 0.03884 Eigenvalues --- 0.03955 0.04088 0.04264 0.04291 0.04733 Eigenvalues --- 0.04992 0.05027 0.05325 0.05408 0.05724 Eigenvalues --- 0.05849 0.06195 0.07054 0.07170 0.07751 Eigenvalues --- 0.07833 0.08012 0.08092 0.08326 0.08863 Eigenvalues --- 0.08942 0.09022 0.09241 0.09356 0.09584 Eigenvalues --- 0.09757 0.09855 0.11404 0.11764 0.12059 Eigenvalues --- 0.12377 0.12686 0.14012 0.16016 0.17644 Eigenvalues --- 0.17914 0.18765 0.19033 0.20305 0.20483 Eigenvalues --- 0.21060 0.21624 0.22018 0.23740 0.24208 Eigenvalues --- 0.25521 0.26437 0.26789 0.26869 0.28170 Eigenvalues --- 0.29219 0.32046 0.33140 0.33852 0.34812 Eigenvalues --- 0.35547 0.37625 0.38241 0.38665 0.41335 Eigenvalues --- 0.42135 0.44797 0.48030 0.50105 0.52287 Eigenvalues --- 0.58186 0.61978 0.64824 0.66425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.76543898D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.69571 0.00142 0.00142 0.00265 0.29880 Iteration 1 RMS(Cart)= 0.08452737 RMS(Int)= 0.00693544 Iteration 2 RMS(Cart)= 0.00906316 RMS(Int)= 0.00215800 Iteration 3 RMS(Cart)= 0.00008793 RMS(Int)= 0.00215620 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00215620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79516 -0.00600 -0.01209 0.01195 0.00451 2.79968 R2 2.92056 0.00015 -0.00157 0.00483 0.00450 2.92506 R3 2.08882 0.00060 0.00193 0.00373 0.00566 2.09448 R4 2.10203 -0.00185 -0.00296 -0.00086 -0.00382 2.09821 R5 2.90926 0.00114 -0.00207 0.00294 0.00347 2.91273 R6 2.53692 0.00158 0.00086 0.00124 0.00399 2.54091 R7 2.89422 0.00039 -0.00612 0.00975 0.00177 2.89599 R8 2.99906 -0.00083 -0.00539 0.00721 -0.00010 2.99895 R9 2.06270 0.00272 0.01080 -0.01250 -0.00170 2.06100 R10 2.92215 -0.00159 0.00028 -0.00389 -0.00657 2.91558 R11 2.09584 0.00013 -0.00143 -0.00563 -0.00706 2.08878 R12 2.08703 0.00011 0.00130 0.00131 0.00262 2.08965 R13 2.91040 -0.00094 -0.00078 0.00018 -0.00111 2.90929 R14 2.09289 0.00036 0.00004 0.00360 0.00364 2.09653 R15 2.08634 0.00042 0.00193 0.00126 0.00319 2.08953 R16 2.08911 0.00052 0.00053 -0.00403 -0.00350 2.08562 R17 2.08508 0.00004 0.00165 0.00321 0.00486 2.08995 R18 2.77065 0.00204 0.00312 0.00447 0.00560 2.77625 R19 2.88444 0.00251 0.00592 0.00099 0.00613 2.89057 R20 2.91560 0.00258 0.00217 -0.00489 -0.00253 2.91307 R21 2.10427 -0.00139 -0.00353 -0.00501 -0.00854 2.09573 R22 2.10202 -0.00079 -0.00042 0.00166 0.00124 2.10326 R23 2.91316 0.00055 0.00360 -0.00819 -0.00445 2.90871 R24 2.09483 -0.00078 -0.00099 0.00082 -0.00017 2.09467 R25 2.09511 0.00025 -0.00008 -0.00401 -0.00408 2.09102 R26 2.90712 0.00196 0.00049 0.00826 0.00858 2.91570 R27 2.09657 -0.00008 -0.00080 -0.00160 -0.00240 2.09417 R28 2.09034 0.00007 0.00165 -0.00434 -0.00269 2.08765 R29 2.84589 0.00557 0.00937 -0.00416 0.00503 2.85092 R30 2.08952 0.00278 0.00248 -0.00714 -0.00466 2.08486 R31 2.08185 0.00158 0.00109 -0.00524 -0.00415 2.07771 R32 2.09340 0.00041 -0.00629 0.00793 0.00164 2.09504 A1 1.88375 -0.00008 0.00447 -0.00090 0.00142 1.88516 A2 1.95197 -0.00069 -0.00453 -0.00993 -0.01562 1.93635 A3 1.93341 -0.00035 -0.00301 0.01311 0.01112 1.94453 A4 1.92871 0.00017 -0.00079 -0.00435 -0.00751 1.92120 A5 1.92140 0.00078 0.00170 0.00899 0.01689 1.93829 A6 1.84503 0.00019 0.00205 -0.00659 -0.00625 1.83878 A7 2.14542 -0.00005 -0.00005 0.00189 0.00184 2.14725 A8 1.64763 0.00036 -0.00020 -0.00137 -0.00151 1.64612 A9 1.89913 0.00099 0.02602 -0.02366 0.00494 1.90407 A10 1.48162 0.00021 0.00354 -0.00315 0.00257 1.48419 A11 2.05250 -0.00081 -0.03334 0.03125 -0.00257 2.04993 A12 2.07451 0.00094 0.01980 -0.02003 0.00159 2.07611 A13 1.93761 -0.00058 -0.00186 0.00329 -0.00080 1.93681 A14 1.98174 -0.00051 -0.01560 0.01150 -0.00467 1.97707 A15 1.96613 -0.00042 -0.00443 0.00674 0.00348 1.96961 A16 1.91845 0.00040 0.00310 -0.00150 0.00180 1.92025 A17 1.91130 0.00008 0.00268 -0.00434 -0.00254 1.90876 A18 1.89523 -0.00004 0.00151 0.00075 0.00318 1.89841 A19 1.92166 0.00002 -0.00154 -0.00387 -0.00708 1.91458 A20 1.84726 -0.00002 -0.00112 0.00195 0.00102 1.84829 A21 1.99326 -0.00109 0.00543 0.00510 0.00905 2.00231 A22 1.89738 0.00028 0.00025 -0.00153 0.00092 1.89831 A23 1.91014 0.00016 -0.00296 -0.00391 -0.00813 1.90201 A24 1.89397 0.00029 0.00137 -0.00459 -0.00338 1.89059 A25 1.91097 0.00055 -0.00443 0.00262 -0.00072 1.91025 A26 1.85279 -0.00012 0.00001 0.00210 0.00187 1.85466 A27 1.93758 0.00142 0.01144 0.00390 0.01829 1.95587 A28 1.90985 -0.00033 -0.00055 0.00088 0.00115 1.91100 A29 1.92374 -0.00045 -0.00484 -0.00149 -0.00899 1.91476 A30 1.91270 -0.00045 -0.00067 0.00420 0.00261 1.91531 A31 1.92487 -0.00070 -0.00687 -0.00539 -0.01314 1.91173 A32 1.85319 0.00045 0.00092 -0.00229 -0.00088 1.85231 A33 1.64932 -0.00131 -0.00141 -0.00087 0.00018 1.64950 A34 2.15392 0.00028 0.00092 -0.01468 -0.01316 2.14075 A35 1.94860 0.00019 0.00526 -0.04105 -0.02932 1.91927 A36 1.93028 -0.00052 -0.00272 0.02026 0.01463 1.94492 A37 1.92225 0.00014 -0.00325 0.00232 -0.00326 1.91900 A38 1.89939 0.00000 0.00415 0.00316 0.00686 1.90625 A39 1.91950 0.00017 -0.00465 0.00811 0.00223 1.92173 A40 1.84070 0.00000 0.00092 0.01042 0.01097 1.85166 A41 2.04582 0.00034 0.01122 -0.05459 -0.03720 2.00862 A42 1.90492 -0.00043 -0.00513 0.01455 0.00709 1.91200 A43 1.88025 0.00003 -0.00275 0.01537 0.01106 1.89130 A44 1.89820 -0.00010 -0.00194 0.00642 0.00334 1.90155 A45 1.88173 -0.00008 -0.00255 0.01724 0.01192 1.89366 A46 1.84226 0.00026 0.00016 0.00687 0.00782 1.85008 A47 2.01483 -0.00015 0.01339 -0.05015 -0.02928 1.98554 A48 1.88715 -0.00020 0.00055 0.01324 0.01141 1.89856 A49 1.91030 -0.00002 -0.00762 0.01038 0.00054 1.91084 A50 1.88206 0.00052 -0.00081 0.00908 0.00647 1.88854 A51 1.91524 -0.00019 -0.00633 0.01335 0.00423 1.91946 A52 1.84643 0.00008 -0.00016 0.00890 0.00978 1.85621 A53 1.89678 0.00061 0.00637 -0.01174 -0.00143 1.89535 A54 1.91948 -0.00063 -0.00171 -0.00040 -0.00226 1.91722 A55 1.93045 -0.00015 -0.00352 0.00692 0.00116 1.93161 A56 1.92036 0.00034 -0.00053 -0.00405 -0.00539 1.91497 A57 1.94544 -0.00036 -0.00225 0.00851 0.00468 1.95012 A58 1.85122 0.00015 0.00140 0.00109 0.00316 1.85439 A59 1.49666 0.00072 -0.00074 -0.00235 -0.00063 1.49603 A60 2.14251 -0.00023 -0.01476 0.01409 -0.00019 2.14232 A61 1.92159 0.00065 0.02047 -0.02039 -0.00020 1.92139 A62 1.96349 -0.00142 -0.03609 0.04534 0.01118 1.97467 A63 1.93972 0.00082 0.03495 -0.04419 -0.00966 1.93006 A64 1.95166 -0.00027 -0.00187 0.00170 -0.00122 1.95044 A65 3.79305 0.00031 -0.00025 0.00052 0.00033 3.79338 A66 3.80324 -0.00103 -0.00049 -0.01555 -0.01299 3.79026 A67 2.96028 0.00026 0.02019 -0.01457 0.00629 2.96657 A68 3.02722 -0.00031 -0.01126 0.00017 -0.01043 3.01679 D1 -0.37208 0.00049 0.07769 -0.15768 -0.07615 -0.44823 D2 1.75303 0.00022 0.07681 -0.16995 -0.09417 1.65887 D3 -2.47675 -0.00021 0.07461 -0.17600 -0.10480 -2.58155 D4 -0.64070 -0.00044 -0.03417 0.12494 0.08727 -0.55343 D5 1.47266 -0.00030 -0.02780 0.13327 0.10336 1.57602 D6 -2.77878 -0.00021 -0.02976 0.13016 0.09782 -2.68096 D7 -2.78014 0.00036 -0.03097 0.14051 0.11018 -2.66996 D8 -0.66678 0.00049 -0.02460 0.14884 0.12627 -0.54051 D9 1.36497 0.00059 -0.02656 0.14572 0.12072 1.48569 D10 1.47147 -0.00045 -0.03402 0.14576 0.11225 1.58372 D11 -2.69835 -0.00031 -0.02766 0.15410 0.12834 -2.57002 D12 -0.66661 -0.00022 -0.02961 0.15098 0.12279 -0.54382 D13 -0.59731 0.00017 0.14711 -0.22696 -0.07718 -0.67450 D14 1.75779 0.00000 0.12323 -0.21544 -0.09145 1.66634 D15 -2.62853 -0.00038 0.12330 -0.21645 -0.09462 -2.72315 D16 0.10656 -0.00028 0.13279 -0.11194 0.01222 0.11878 D17 1.85803 0.00046 0.13920 -0.09224 0.03588 1.89390 D18 -2.66706 0.00055 0.14301 -0.10322 0.03025 -2.63681 D19 2.81788 -0.00054 0.06475 -0.05808 0.00907 2.82695 D20 -1.71384 0.00020 0.07117 -0.03838 0.03273 -1.68111 D21 0.04426 0.00029 0.07498 -0.04935 0.02711 0.07136 D22 -1.69678 -0.00047 0.08503 -0.09958 -0.00884 -1.70562 D23 0.05469 0.00027 0.09145 -0.07987 0.01481 0.06950 D24 1.81278 0.00035 0.09526 -0.09085 0.00919 1.82198 D25 0.97807 -0.00066 -0.05373 0.05394 -0.00020 0.97787 D26 3.05123 0.00049 -0.02722 0.02963 0.00281 3.05404 D27 -1.24328 -0.00009 -0.04601 0.04522 -0.00147 -1.24475 D28 -1.98221 -0.00092 -0.07392 0.06851 -0.00649 -1.98870 D29 0.09095 0.00023 -0.04741 0.04420 -0.00347 0.08748 D30 2.07963 -0.00035 -0.06620 0.05979 -0.00776 2.07187 D31 -0.09449 -0.00012 0.04901 -0.04609 0.00378 -0.09071 D32 0.56399 0.00057 0.01523 0.10366 0.12102 0.68501 D33 2.58042 0.00027 0.02340 0.08684 0.11303 2.69345 D34 -1.81803 0.00028 0.02214 0.11489 0.13921 -1.67881 D35 -0.46327 0.00085 -0.01889 0.08245 0.06142 -0.40186 D36 1.65275 0.00080 -0.01779 0.08691 0.06916 1.72191 D37 -2.60804 0.00105 -0.01579 0.08591 0.06995 -2.53809 D38 -2.11448 -0.00034 -0.04961 0.10771 0.05481 -2.05967 D39 0.00154 -0.00039 -0.04851 0.11217 0.06255 0.06409 D40 2.02393 -0.00014 -0.04650 0.11117 0.06334 2.08728 D41 1.82197 0.00011 -0.04422 0.10748 0.06135 1.88331 D42 -2.34520 0.00007 -0.04312 0.11194 0.06909 -2.27611 D43 -0.32280 0.00032 -0.04111 0.11094 0.06988 -0.25292 D44 -0.07995 -0.00017 0.04159 -0.03886 0.00308 -0.07687 D45 -2.07156 0.00111 0.08672 -0.09491 -0.00996 -2.08152 D46 1.85683 0.00100 0.08131 -0.08809 -0.00746 1.84937 D47 1.81699 0.00117 0.07728 -0.06955 0.01032 1.82731 D48 -0.17462 0.00245 0.12242 -0.12560 -0.00272 -0.17735 D49 -2.52941 0.00234 0.11701 -0.11878 -0.00022 -2.52964 D50 -2.13825 0.00069 0.07773 -0.07328 0.00537 -2.13288 D51 2.15333 0.00198 0.12286 -0.12933 -0.00767 2.14566 D52 -0.20146 0.00186 0.11745 -0.12250 -0.00518 -0.20664 D53 -0.46718 0.00030 0.05160 -0.09984 -0.04697 -0.51415 D54 1.65034 0.00014 0.05728 -0.10344 -0.04454 1.60580 D55 -2.61630 0.00024 0.05583 -0.10391 -0.04622 -2.66252 D56 -2.59638 0.00009 0.04954 -0.10289 -0.05382 -2.65020 D57 -0.47886 -0.00006 0.05522 -0.10649 -0.05139 -0.53026 D58 1.53768 0.00003 0.05377 -0.10697 -0.05307 1.48461 D59 1.67178 0.00012 0.05088 -0.10354 -0.05296 1.61882 D60 -2.49388 -0.00003 0.05656 -0.10714 -0.05053 -2.54442 D61 -0.47734 0.00007 0.05511 -0.10761 -0.05221 -0.52955 D62 1.10387 0.00001 -0.03023 -0.00485 -0.03107 1.07279 D63 -1.00781 -0.00020 -0.03669 -0.01125 -0.04638 -1.05419 D64 -3.04189 -0.00008 -0.03349 -0.00781 -0.03924 -3.08113 D65 -1.01553 0.00016 -0.03529 -0.00294 -0.03583 -1.05136 D66 -3.12721 -0.00005 -0.04176 -0.00933 -0.05113 3.10484 D67 1.12189 0.00008 -0.03855 -0.00589 -0.04399 1.07790 D68 -3.03064 -0.00015 -0.03366 -0.00431 -0.03581 -3.06645 D69 1.14086 -0.00036 -0.04013 -0.01071 -0.05111 1.08975 D70 -0.89322 -0.00023 -0.03692 -0.00727 -0.04397 -0.93719 D71 0.52989 0.00062 -0.03950 0.15510 0.11724 0.64714 D72 2.64761 0.00039 -0.03247 0.14520 0.11590 2.76351 D73 -1.60785 0.00017 -0.03485 0.17134 0.13619 -1.47166 D74 0.09163 0.00017 -0.04760 0.04459 -0.00355 0.08809 D75 2.25260 -0.00003 -0.06822 0.06754 -0.00189 2.25070 D76 -1.82686 -0.00085 -0.07358 0.07009 -0.00253 -1.82938 D77 -2.93559 0.00048 -0.03634 0.04442 0.00689 -2.92870 D78 -0.77463 0.00028 -0.05695 0.06736 0.00854 -0.76609 D79 1.42911 -0.00054 -0.06232 0.06992 0.00790 1.43701 D80 -0.49539 -0.00043 0.15563 -0.35871 -0.20511 -0.70050 D81 1.67140 -0.00068 0.15714 -0.37944 -0.22264 1.44876 D82 -2.61965 -0.00057 0.15340 -0.35596 -0.20380 -2.82345 D83 -2.63092 0.00010 0.15261 -0.35951 -0.20895 -2.83988 D84 -0.46413 -0.00015 0.15412 -0.38023 -0.22648 -0.69061 D85 1.52800 -0.00004 0.15038 -0.35676 -0.20764 1.32036 D86 1.64393 0.00000 0.15177 -0.37817 -0.22727 1.41666 D87 -2.47246 -0.00025 0.15328 -0.39890 -0.24480 -2.71726 D88 -0.48033 -0.00014 0.14954 -0.37543 -0.22596 -0.70629 D89 0.74526 0.00026 -0.17007 0.34557 0.17598 0.92124 D90 2.85425 0.00068 -0.16137 0.33386 0.17328 3.02753 D91 -1.42545 0.00065 -0.16519 0.35698 0.19146 -1.23399 D92 -1.42492 0.00068 -0.16999 0.36195 0.19133 -1.23358 D93 0.68407 0.00110 -0.16129 0.35024 0.18864 0.87271 D94 2.68755 0.00107 -0.16511 0.37336 0.20682 2.89437 D95 2.86875 0.00046 -0.16793 0.34180 0.17416 3.04291 D96 -1.30545 0.00088 -0.15923 0.33009 0.17147 -1.13398 D97 0.69803 0.00085 -0.16305 0.35321 0.18964 0.88768 D98 -0.93007 -0.00022 0.05235 -0.08919 -0.03816 -0.96823 D99 1.17309 0.00020 0.05462 -0.10169 -0.04699 1.12610 D100 -3.07106 -0.00008 0.05324 -0.09646 -0.04380 -3.11486 D101 -3.04181 -0.00025 0.04302 -0.07991 -0.03833 -3.08014 D102 -0.93865 0.00017 0.04528 -0.09241 -0.04715 -0.98581 D103 1.10038 -0.00011 0.04390 -0.08718 -0.04396 1.05642 D104 1.23807 -0.00052 0.04685 -0.10231 -0.05577 1.18230 D105 -2.94196 -0.00011 0.04912 -0.11481 -0.06459 -3.00655 D106 -0.90293 -0.00039 0.04774 -0.10958 -0.06140 -0.96433 D107 2.64230 -0.00054 0.01760 -0.06133 -0.04136 2.60094 D108 0.89949 -0.00032 0.04848 -0.09863 -0.04857 0.85092 D109 -1.29779 -0.00007 0.03181 -0.07667 -0.04349 -1.34128 D110 0.53968 -0.00036 0.01604 -0.05107 -0.03447 0.50521 D111 -1.20312 -0.00014 0.04692 -0.08838 -0.04169 -1.24481 D112 2.88278 0.00011 0.03025 -0.06642 -0.03660 2.84618 D113 -1.50897 -0.00054 0.01601 -0.05509 -0.03784 -1.54681 D114 3.03141 -0.00032 0.04689 -0.09239 -0.04506 2.98635 D115 0.83412 -0.00007 0.03023 -0.07043 -0.03997 0.79415 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.592208 0.001800 NO RMS Displacement 0.089222 0.001200 NO Predicted change in Energy=-8.599700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781734 -0.663626 -0.076807 2 6 0 -0.642341 0.166189 -0.532993 3 6 0 -0.820786 1.542619 -1.203342 4 6 0 -1.637094 2.449686 -0.276302 5 6 0 -2.506600 1.658348 0.722777 6 6 0 -2.972426 0.279854 0.219874 7 1 0 -2.066932 -1.404557 -0.850191 8 1 0 -0.962418 3.117175 0.290299 9 1 0 -1.930144 1.511430 1.659238 10 1 0 -3.581525 0.402179 -0.692322 11 6 0 0.688593 0.294445 -0.391275 12 6 0 1.842157 -0.281427 0.312999 13 6 0 2.676286 0.840627 0.962260 14 6 0 2.840007 2.110124 0.107405 15 6 0 1.505115 2.695011 -0.399137 16 6 0 0.763552 1.618894 -1.152833 17 1 0 1.522203 -0.998375 1.096276 18 1 0 2.228742 1.118600 1.937502 19 1 0 3.349729 2.885183 0.713663 20 1 0 0.897437 3.036795 0.455904 21 1 0 -1.514146 -1.262169 0.819275 22 1 0 -3.636691 -0.183439 0.973029 23 1 0 -3.387994 2.268378 0.994167 24 1 0 -2.278971 3.113382 -0.884810 25 1 0 -1.220994 1.559736 -2.217748 26 1 0 1.184797 1.462454 -2.166333 27 1 0 1.682321 3.581723 -1.024586 28 1 0 3.506473 1.895500 -0.747112 29 1 0 3.681792 0.439529 1.191323 30 1 0 2.470424 -0.862257 -0.398815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481524 0.000000 3 C 2.657069 1.541353 0.000000 4 C 3.123048 2.503954 1.532493 0.000000 5 C 2.560533 2.697955 2.562284 1.542859 0.000000 6 C 1.547876 2.451331 2.872225 2.595665 1.539530 7 H 1.108349 2.144135 3.219229 3.920370 3.471156 8 H 3.885936 3.080353 2.174913 1.105335 2.167881 9 H 2.786888 2.876454 3.070181 2.170834 1.109435 10 H 2.180377 2.952944 3.030417 2.854149 2.176220 11 C 2.668203 1.344589 2.120286 3.172870 3.648370 12 C 3.664780 2.662479 3.566188 4.462224 4.779365 13 C 4.818339 3.701883 4.172785 4.767427 5.252459 14 C 5.393340 4.039275 3.929570 4.506326 5.400832 15 C 4.710384 3.320306 2.717456 3.154164 4.292694 16 C 3.584161 2.114495 1.586977 2.687308 3.770061 17 H 3.521957 2.948895 4.151444 4.873834 4.840344 18 H 4.828839 3.905580 4.398217 4.649453 4.918368 19 H 6.288942 4.988357 4.782319 5.102753 5.983460 20 H 4.599441 3.404294 2.817437 2.702716 3.682228 21 H 1.110325 2.151484 3.526835 3.872116 3.086049 22 H 2.184857 3.369937 3.955400 3.534482 2.175296 23 H 3.510513 3.780215 3.456346 2.170856 1.105733 24 H 3.894342 3.389437 2.166810 1.105794 2.180201 25 H 3.137099 2.261683 1.090633 2.175859 3.210793 26 H 4.205548 2.772460 2.226239 3.536936 4.691667 27 H 5.560661 4.160720 3.233488 3.586078 4.929473 28 H 5.913000 4.499891 4.365528 5.194715 6.194664 29 H 5.716225 4.663273 5.217704 5.872411 6.324654 30 H 4.268957 3.281008 4.154847 5.277849 5.690535 6 7 8 9 10 6 C 0.000000 7 H 2.191392 0.000000 8 H 3.477856 4.792361 0.000000 9 H 2.162152 3.849536 2.321401 0.000000 10 H 1.103660 2.362882 3.898264 3.080151 0.000000 11 C 3.711709 3.269576 3.340387 3.541673 4.282073 12 C 4.848084 4.230296 4.406433 4.388274 5.558265 13 C 5.724820 5.551932 4.344464 4.706905 6.487687 14 C 6.094827 6.111302 3.937771 5.051828 6.692736 15 C 5.124894 5.456136 2.596587 4.175977 5.587212 16 C 4.199391 4.152648 2.703044 3.895548 4.535654 17 H 4.754329 4.103121 4.874494 4.305200 5.586472 18 H 5.541290 5.708797 4.109876 4.186655 6.417822 19 H 6.855743 7.084329 4.339086 5.537000 7.495624 20 H 4.757340 5.497179 1.868943 3.430739 5.321722 21 H 2.205380 1.764359 4.445546 2.927703 3.054347 22 H 1.105952 2.698037 4.302547 2.501153 1.766178 23 H 2.174041 4.317095 2.664452 1.772179 2.522776 24 H 3.119309 4.523044 1.764712 3.026567 3.014020 25 H 3.263067 3.372365 2.963575 3.941605 3.039566 26 H 4.937107 4.530532 3.658370 4.933584 5.100462 27 H 5.841035 6.241017 2.989878 4.953678 6.158569 28 H 6.746963 6.477950 4.747599 5.957754 7.243806 29 H 6.726651 6.373089 5.436021 5.732517 7.503685 30 H 5.595696 4.591887 5.300487 5.406938 6.189590 11 12 13 14 15 11 C 0.000000 12 C 1.469129 0.000000 13 C 2.466029 1.541531 0.000000 14 C 2.859013 2.599517 1.539221 0.000000 15 C 2.535643 3.078948 2.581431 1.542924 0.000000 16 C 1.529626 2.631212 2.955989 2.478139 1.508642 17 H 2.139883 1.109012 2.175270 3.518130 3.984678 18 H 2.911098 2.179113 1.108450 2.169336 2.910085 19 H 3.874849 3.529975 2.166918 1.108188 2.162658 20 H 2.877814 3.453045 2.871211 2.180310 1.103261 21 H 2.956441 3.533121 4.690621 5.553177 5.124427 22 H 4.560459 5.519331 6.395507 6.925125 6.050329 23 H 4.736500 5.858325 6.230168 6.292805 5.105471 24 H 4.122672 5.472036 5.756011 5.309893 3.837997 25 H 2.929759 4.379207 5.081177 4.711793 3.468122 26 H 2.182038 3.101666 3.521264 2.886015 2.178252 27 H 3.492101 4.091285 3.528332 2.187978 1.099475 28 H 3.260436 2.938162 2.173457 1.104735 2.183057 29 H 3.388939 2.162288 1.106523 2.162029 3.514924 30 H 2.124368 1.112997 2.189685 3.037746 3.685917 16 17 18 19 20 16 C 0.000000 17 H 3.533290 0.000000 18 H 3.456479 2.385045 0.000000 19 H 3.431560 4.309091 2.423883 0.000000 20 H 2.148582 4.133160 2.765317 2.470457 0.000000 21 H 4.168651 3.060348 4.574681 6.392884 4.942557 22 H 5.208630 5.224318 6.085131 7.635036 5.585306 23 H 4.718768 5.898486 5.810301 6.771709 4.386925 24 H 3.400335 5.939712 5.680148 5.855720 3.448616 25 H 2.252991 5.005179 5.418614 5.589408 3.717240 26 H 1.108649 4.100505 4.248472 3.873688 3.072012 27 H 2.171009 5.049851 3.890953 2.507374 1.762056 28 H 2.786528 3.963574 3.072999 1.771413 3.091419 29 H 3.924551 2.596234 1.768976 2.513891 3.878049 30 H 3.104524 1.775655 3.072553 4.006756 4.290390 21 22 23 24 25 21 H 0.000000 22 H 2.385895 0.000000 23 H 4.000832 2.464489 0.000000 24 H 4.757554 4.020447 2.339768 0.000000 25 H 4.156031 4.365238 3.938839 2.304313 0.000000 26 H 4.860218 5.984254 5.616822 4.045437 2.408306 27 H 6.089378 6.816069 5.613228 3.991330 3.733806 28 H 6.134416 7.635814 7.120728 5.913845 4.962303 29 H 5.480144 7.348193 7.305165 6.854964 6.075685 30 H 4.185747 6.295999 6.786924 6.212782 4.775053 26 27 28 29 30 26 H 0.000000 27 H 2.458133 0.000000 28 H 2.755339 2.499574 0.000000 29 H 4.307577 4.333765 2.430662 0.000000 30 H 3.190805 4.556496 2.966468 2.385499 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988407 1.488019 0.251877 2 6 0 -0.762401 0.724523 0.581876 3 6 0 -0.777257 -0.774341 0.940977 4 6 0 -1.447602 -1.555287 -0.194495 5 6 0 -2.388349 -0.680736 -1.049229 6 6 0 -3.039981 0.492113 -0.294275 7 1 0 -2.384974 2.007046 1.147301 8 1 0 -0.679262 -1.999922 -0.853068 9 1 0 -1.813887 -0.268939 -1.904367 10 1 0 -3.649411 0.105369 0.540644 11 6 0 0.576906 0.791762 0.483617 12 6 0 1.662634 1.639962 -0.026375 13 6 0 2.649696 0.791567 -0.852361 14 6 0 2.955905 -0.601430 -0.273571 15 6 0 1.696221 -1.438244 0.032292 16 6 0 0.804408 -0.645404 0.955371 17 1 0 1.271228 2.463071 -0.658198 18 1 0 2.264805 0.675515 -1.885344 19 1 0 3.575541 -1.161912 -1.001576 20 1 0 1.158004 -1.661182 -0.904621 21 1 0 -1.779416 2.291612 -0.485269 22 1 0 -3.740665 1.021135 -0.966814 23 1 0 -3.176962 -1.321241 -1.485676 24 1 0 -2.012482 -2.406183 0.229375 25 1 0 -1.195590 -1.055524 1.908144 26 1 0 1.178025 -0.658514 1.999086 27 1 0 1.971743 -2.409635 0.467418 28 1 0 3.568837 -0.494532 0.639297 29 1 0 3.600072 1.351154 -0.942026 30 1 0 2.193749 2.127657 0.821465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7756275 0.6956857 0.5920153 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0318328488 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000115 -0.000818 -0.003246 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.112410289793E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0003 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 0.004395157 0.003378090 -0.000897328 2 6 -0.005048429 -0.002822923 0.002658342 3 6 0.003006410 0.000575942 0.009137180 4 6 -0.001796286 0.000000398 -0.004206324 5 6 -0.000037690 -0.000791591 0.001399715 6 6 0.001650718 -0.000528184 0.000488935 7 1 0.000370207 0.000423186 -0.000276037 8 1 0.001071271 0.001263201 0.000860378 9 1 -0.000163553 0.000220869 -0.000324306 10 1 -0.000017109 0.000598235 -0.001172829 11 6 -0.002089183 -0.002073330 0.002046619 12 6 0.000599359 -0.003469314 -0.001302224 13 6 0.002298419 0.001660923 0.001859619 14 6 -0.000490919 0.002458241 0.001293914 15 6 0.002807788 -0.002479702 0.003469014 16 6 -0.005298045 -0.003912719 -0.010267932 17 1 -0.000256629 -0.000589132 -0.000785408 18 1 -0.001161574 -0.000511367 -0.001204535 19 1 0.001191188 -0.000723459 -0.000475754 20 1 -0.001607564 0.001900384 0.003230894 21 1 0.000228496 0.002404136 -0.000930923 22 1 0.000476798 0.000123074 -0.000337597 23 1 -0.000068913 -0.000326953 0.000148419 24 1 0.000005484 -0.000237355 -0.000051884 25 1 -0.000924494 -0.002364601 -0.003199389 26 1 0.000819745 0.003655961 -0.000282611 27 1 0.000659990 0.001425113 -0.001641000 28 1 -0.000623880 -0.000168550 -0.001074158 29 1 0.000561988 0.000020953 0.001143783 30 1 -0.000558749 0.000890471 0.000693428 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267932 RMS 0.002332417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008009784 RMS 0.000998590 Search for a local minimum. Step number 15 out of a maximum of 180 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 14 15 DE= -1.72D-03 DEPred=-8.60D-04 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 5.0454D+00 3.1825D+00 Trust test= 2.00D+00 RLast= 1.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00105 0.00218 0.00421 0.00528 0.00854 Eigenvalues --- 0.01035 0.01283 0.02302 0.02442 0.02588 Eigenvalues --- 0.02817 0.03014 0.03239 0.03378 0.03880 Eigenvalues --- 0.03971 0.04036 0.04256 0.04417 0.04620 Eigenvalues --- 0.04975 0.05015 0.05323 0.05432 0.05785 Eigenvalues --- 0.05870 0.06146 0.06955 0.07134 0.07454 Eigenvalues --- 0.07743 0.07907 0.08187 0.08216 0.08544 Eigenvalues --- 0.08913 0.08937 0.09052 0.09149 0.09293 Eigenvalues --- 0.09441 0.09776 0.11195 0.11744 0.11958 Eigenvalues --- 0.12415 0.12481 0.13507 0.15733 0.17135 Eigenvalues --- 0.17770 0.18611 0.18942 0.20044 0.20433 Eigenvalues --- 0.21094 0.21663 0.22024 0.23770 0.24200 Eigenvalues --- 0.25712 0.26390 0.26771 0.26958 0.28201 Eigenvalues --- 0.29103 0.32019 0.33361 0.33954 0.34681 Eigenvalues --- 0.35631 0.37305 0.38122 0.38735 0.40692 Eigenvalues --- 0.42115 0.44555 0.47114 0.47990 0.50647 Eigenvalues --- 0.55840 0.61743 0.65342 0.67017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.37273011D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.77211 0.00000 0.00064 0.00426 0.22299 Iteration 1 RMS(Cart)= 0.09557791 RMS(Int)= 0.00448154 Iteration 2 RMS(Cart)= 0.00466547 RMS(Int)= 0.00306669 Iteration 3 RMS(Cart)= 0.00001617 RMS(Int)= 0.00306668 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00306668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79968 -0.00801 -0.00596 -0.00653 -0.00990 2.78977 R2 2.92506 -0.00164 -0.00200 -0.00240 -0.00351 2.92155 R3 2.09448 -0.00019 -0.00018 0.00700 0.00682 2.10130 R4 2.09821 -0.00199 -0.00007 -0.00963 -0.00970 2.08851 R5 2.91273 -0.00021 -0.00210 -0.00159 -0.00327 2.90947 R6 2.54091 -0.00161 -0.00020 0.00110 0.00231 2.54321 R7 2.89599 -0.00092 -0.00470 -0.00793 -0.01373 2.88226 R8 2.99895 -0.00183 -0.00423 -0.00903 -0.01480 2.98415 R9 2.06100 0.00328 0.00771 0.00887 0.01659 2.07758 R10 2.91558 -0.00035 0.00185 -0.00609 -0.00642 2.90916 R11 2.08878 0.00186 0.00138 -0.00542 -0.00404 2.08474 R12 2.08965 -0.00012 -0.00036 0.00247 0.00211 2.09176 R13 2.90929 -0.00121 -0.00028 -0.00400 -0.00505 2.90424 R14 2.09653 -0.00039 -0.00116 0.00194 0.00078 2.09731 R15 2.08953 -0.00009 0.00016 0.00297 0.00312 2.09266 R16 2.08562 0.00105 0.00176 -0.00035 0.00142 2.08703 R17 2.08995 -0.00057 -0.00051 0.00352 0.00300 2.09295 R18 2.77625 0.00082 0.00013 0.00506 0.00693 2.78318 R19 2.89057 0.00165 0.00260 0.01110 0.01470 2.90528 R20 2.91307 0.00300 0.00180 0.00808 0.01318 2.92626 R21 2.09573 -0.00010 0.00041 -0.00908 -0.00867 2.08706 R22 2.10326 -0.00122 -0.00108 -0.00159 -0.00267 2.10059 R23 2.90871 0.00141 0.00296 -0.00066 0.00230 2.91101 R24 2.09467 -0.00072 -0.00098 -0.00174 -0.00272 2.09195 R25 2.09102 0.00074 0.00128 -0.00360 -0.00232 2.08871 R26 2.91570 0.00035 -0.00300 0.00672 0.00169 2.91740 R27 2.09417 -0.00022 0.00011 -0.00429 -0.00418 2.08999 R28 2.08765 0.00049 0.00168 -0.00026 0.00143 2.08907 R29 2.85092 0.00466 0.00357 0.01809 0.01825 2.86917 R30 2.08486 0.00398 0.00338 0.00126 0.00464 2.08950 R31 2.07771 0.00219 0.00219 0.00295 0.00514 2.08284 R32 2.09504 0.00005 -0.00462 -0.00267 -0.00729 2.08775 A1 1.88516 0.00092 0.00124 0.00441 0.00714 1.89230 A2 1.93635 -0.00095 0.00221 -0.01333 -0.01422 1.92214 A3 1.94453 -0.00048 -0.00516 0.00374 -0.00109 1.94344 A4 1.92120 -0.00021 0.00149 -0.00751 -0.00896 1.91224 A5 1.93829 0.00014 -0.00342 0.01195 0.01275 1.95104 A6 1.83878 0.00054 0.00358 0.00033 0.00368 1.84245 A7 2.14725 -0.00021 -0.00126 0.00201 0.00047 2.14772 A8 1.64612 0.00087 0.00013 0.00080 0.00064 1.64676 A9 1.90407 0.00098 0.01559 0.02482 0.04248 1.94656 A10 1.48419 -0.00013 0.00214 0.00680 0.00908 1.49327 A11 2.04993 -0.00061 -0.02067 -0.02815 -0.05011 1.99982 A12 2.07611 0.00088 0.01260 0.01854 0.03165 2.10776 A13 1.93681 -0.00058 -0.00175 -0.00363 -0.00592 1.93089 A14 1.97707 -0.00036 -0.00858 -0.01628 -0.02604 1.95103 A15 1.96961 -0.00074 -0.00350 -0.00126 -0.00262 1.96700 A16 1.92025 0.00039 0.00119 0.00017 0.00122 1.92148 A17 1.90876 0.00000 0.00236 0.00020 0.00141 1.91016 A18 1.89841 0.00004 0.00035 0.00429 0.00523 1.90364 A19 1.91458 0.00045 0.00072 -0.00397 -0.00517 1.90941 A20 1.84829 -0.00010 -0.00096 0.00069 0.00007 1.84835 A21 2.00231 -0.00149 -0.00012 0.00445 0.00263 2.00494 A22 1.89831 0.00037 0.00018 0.00382 0.00625 1.90456 A23 1.90201 0.00066 0.00055 -0.00572 -0.00643 1.89558 A24 1.89059 0.00052 0.00259 0.00172 0.00420 1.89479 A25 1.91025 0.00028 -0.00268 -0.00558 -0.00718 1.90307 A26 1.85466 -0.00027 -0.00054 0.00125 0.00049 1.85514 A27 1.95587 0.00054 0.00187 0.02056 0.02528 1.98115 A28 1.91100 -0.00013 -0.00095 -0.00184 -0.00192 1.90907 A29 1.91476 -0.00028 -0.00005 -0.01048 -0.01311 1.90164 A30 1.91531 -0.00012 -0.00218 -0.00053 -0.00420 1.91110 A31 1.91173 -0.00035 0.00006 -0.01187 -0.01203 1.89971 A32 1.85231 0.00033 0.00120 0.00313 0.00471 1.85703 A33 1.64950 -0.00100 -0.00084 -0.00099 -0.00306 1.64644 A34 2.14075 0.00045 0.00465 -0.00851 0.00045 2.14120 A35 1.91927 0.00015 0.01093 -0.02894 -0.00630 1.91297 A36 1.94492 -0.00050 -0.00628 0.01221 0.00212 1.94704 A37 1.91900 0.00018 -0.00071 -0.00264 -0.00802 1.91097 A38 1.90625 0.00020 0.00124 0.01383 0.01370 1.91995 A39 1.92173 0.00013 -0.00338 -0.00215 -0.00941 1.91232 A40 1.85166 -0.00017 -0.00254 0.00923 0.00813 1.85979 A41 2.00862 -0.00012 0.01677 -0.03090 0.00700 2.01562 A42 1.91200 -0.00048 -0.00561 -0.00443 -0.01593 1.89607 A43 1.89130 0.00009 -0.00431 0.01384 0.00277 1.89408 A44 1.90155 0.00015 -0.00235 0.00099 -0.00737 1.89418 A45 1.89366 0.00032 -0.00440 0.01512 0.00384 1.89749 A46 1.85008 0.00007 -0.00174 0.00878 0.01033 1.86041 A47 1.98554 -0.00014 0.01716 -0.01743 0.01238 1.99792 A48 1.89856 -0.00017 -0.00301 0.01352 0.00578 1.90434 A49 1.91084 0.00026 -0.00526 -0.00449 -0.01262 1.89822 A50 1.88854 0.00056 -0.00178 0.01052 0.00453 1.89306 A51 1.91946 -0.00039 -0.00578 -0.00758 -0.01683 1.90263 A52 1.85621 -0.00011 -0.00290 0.00762 0.00683 1.86304 A53 1.89535 0.00066 0.00555 0.00519 0.01662 1.91197 A54 1.91722 -0.00067 -0.00006 -0.00179 -0.00221 1.91501 A55 1.93161 -0.00011 -0.00341 -0.00582 -0.01240 1.91921 A56 1.91497 0.00060 0.00166 0.00141 0.00252 1.91749 A57 1.95012 -0.00062 -0.00422 -0.00328 -0.01037 1.93976 A58 1.85439 0.00011 0.00030 0.00419 0.00543 1.85981 A59 1.49603 0.00023 -0.00015 -0.00006 0.00031 1.49635 A60 2.14232 0.00004 -0.00981 -0.00978 -0.02001 2.12230 A61 1.92139 0.00059 0.01393 0.01510 0.02862 1.95000 A62 1.97467 -0.00126 -0.02654 -0.01735 -0.04054 1.93413 A63 1.93006 0.00110 0.02646 0.02297 0.04845 1.97851 A64 1.95044 -0.00045 -0.00183 -0.00608 -0.00907 1.94138 A65 3.79338 0.00066 -0.00113 0.00281 0.00111 3.79448 A66 3.79026 -0.00055 0.00382 -0.00950 -0.00261 3.78764 A67 2.96657 0.00057 0.01043 0.02418 0.03626 3.00282 A68 3.01679 0.00005 -0.00574 -0.01255 -0.01688 2.99991 D1 -0.44823 0.00043 0.07461 -0.02269 0.05470 -0.39353 D2 1.65887 0.00019 0.07864 -0.03718 0.03966 1.69853 D3 -2.58155 -0.00005 0.08120 -0.04290 0.03460 -2.54695 D4 -0.55343 -0.00072 -0.05062 0.05509 0.00149 -0.55194 D5 1.57602 -0.00061 -0.05280 0.06692 0.01199 1.58801 D6 -2.68096 -0.00044 -0.05193 0.06367 0.00917 -2.67179 D7 -2.66996 -0.00001 -0.05505 0.07316 0.01979 -2.65017 D8 -0.54051 0.00011 -0.05723 0.08500 0.03028 -0.51023 D9 1.48569 0.00027 -0.05636 0.08174 0.02747 1.51316 D10 1.58372 -0.00063 -0.05829 0.07019 0.01318 1.59690 D11 -2.57002 -0.00051 -0.06047 0.08203 0.02368 -2.54634 D12 -0.54382 -0.00034 -0.05960 0.07877 0.02086 -0.52296 D13 -0.67450 -0.00001 0.11994 0.02521 0.14553 -0.52897 D14 1.66634 0.00004 0.10754 0.00503 0.11076 1.77709 D15 -2.72315 -0.00012 0.10950 0.00463 0.10997 -2.61318 D16 0.11878 -0.00101 0.08631 0.11519 0.20001 0.31879 D17 1.89390 -0.00032 0.08378 0.14818 0.22242 2.11633 D18 -2.63681 -0.00032 0.08731 0.13987 0.21795 -2.41885 D19 2.82695 -0.00035 0.04148 0.09045 0.14106 2.96801 D20 -1.68111 0.00035 0.03895 0.12344 0.16347 -1.51764 D21 0.07136 0.00034 0.04247 0.11513 0.15900 0.23037 D22 -1.70562 0.00002 0.06054 0.09455 0.16524 -1.54038 D23 0.06950 0.00072 0.05801 0.12754 0.18765 0.25715 D24 1.82198 0.00072 0.06153 0.11923 0.18318 2.00516 D25 0.97787 -0.00021 -0.03560 -0.03887 -0.07421 0.90366 D26 3.05404 0.00077 -0.01899 -0.01452 -0.03168 3.02237 D27 -1.24475 0.00022 -0.02961 -0.03315 -0.06215 -1.30690 D28 -1.98870 -0.00077 -0.04603 -0.06305 -0.11047 -2.09917 D29 0.08748 0.00021 -0.02943 -0.03870 -0.06793 0.01954 D30 2.07187 -0.00035 -0.04004 -0.05733 -0.09840 1.97346 D31 -0.09071 -0.00010 0.03042 0.04072 0.07064 -0.02007 D32 0.68501 0.00037 -0.02400 0.16343 0.14332 0.82834 D33 2.69345 0.00044 -0.01682 0.16260 0.14860 2.84206 D34 -1.67881 0.00023 -0.02503 0.18794 0.16306 -1.51575 D35 -0.40186 0.00072 -0.03044 0.06415 0.03249 -0.36937 D36 1.72191 0.00055 -0.03154 0.06892 0.03830 1.76020 D37 -2.53809 0.00065 -0.03064 0.06997 0.03989 -2.49821 D38 -2.05967 -0.00004 -0.04902 0.03406 -0.01889 -2.07856 D39 0.06409 -0.00022 -0.05012 0.03883 -0.01309 0.05101 D40 2.08728 -0.00012 -0.04923 0.03987 -0.01150 2.07578 D41 1.88331 0.00024 -0.04702 0.04386 -0.00500 1.87831 D42 -2.27611 0.00007 -0.04813 0.04863 0.00080 -2.27530 D43 -0.25292 0.00016 -0.04723 0.04967 0.00239 -0.25053 D44 -0.07687 -0.00008 0.02582 0.03426 0.05976 -0.01711 D45 -2.08152 0.00128 0.05881 0.05737 0.11189 -1.96963 D46 1.84937 0.00121 0.05577 0.05957 0.11397 1.96335 D47 1.82731 0.00106 0.04724 0.06836 0.11848 1.94579 D48 -0.17735 0.00242 0.08023 0.09147 0.17061 -0.00674 D49 -2.52964 0.00235 0.07718 0.09367 0.17269 -2.35694 D50 -2.13288 0.00069 0.04822 0.06421 0.11342 -2.01946 D51 2.14566 0.00205 0.08121 0.08733 0.16555 2.31120 D52 -0.20664 0.00199 0.07816 0.08952 0.16763 -0.03900 D53 -0.51415 0.00011 0.04625 -0.03725 0.01003 -0.50412 D54 1.60580 0.00004 0.04966 -0.02914 0.02204 1.62784 D55 -2.66252 0.00028 0.04942 -0.02867 0.02251 -2.64001 D56 -2.65020 0.00007 0.04682 -0.03969 0.00648 -2.64372 D57 -0.53026 0.00001 0.05023 -0.03159 0.01849 -0.51176 D58 1.48461 0.00025 0.04999 -0.03111 0.01896 1.50357 D59 1.61882 -0.00007 0.04738 -0.04073 0.00633 1.62515 D60 -2.54442 -0.00014 0.05079 -0.03263 0.01834 -2.52608 D61 -0.52955 0.00010 0.05055 -0.03216 0.01881 -0.51074 D62 1.07279 0.00014 -0.00782 -0.02727 -0.03109 1.04171 D63 -1.05419 0.00003 -0.00634 -0.03844 -0.04293 -1.09712 D64 -3.08113 -0.00010 -0.00658 -0.03509 -0.03941 -3.12054 D65 -1.05136 0.00028 -0.00993 -0.03648 -0.04416 -1.09552 D66 3.10484 0.00017 -0.00844 -0.04764 -0.05600 3.04884 D67 1.07790 0.00004 -0.00869 -0.04430 -0.05249 1.02541 D68 -3.06645 0.00016 -0.00925 -0.03593 -0.04318 -3.10963 D69 1.08975 0.00005 -0.00777 -0.04709 -0.05502 1.03473 D70 -0.93719 -0.00008 -0.00801 -0.04375 -0.05151 -0.98870 D71 0.64714 0.00060 -0.05828 0.12089 0.06220 0.70934 D72 2.76351 0.00062 -0.05355 0.12678 0.07662 2.84013 D73 -1.47166 0.00022 -0.06079 0.14400 0.08289 -1.38877 D74 0.08809 0.00013 -0.02957 -0.03932 -0.06852 0.01957 D75 2.25070 0.00004 -0.04381 -0.05357 -0.09730 2.15341 D76 -1.82938 -0.00065 -0.04745 -0.05674 -0.10316 -1.93255 D77 -2.92870 0.00009 -0.02383 -0.02677 -0.05164 -2.98034 D78 -0.76609 0.00000 -0.03806 -0.04102 -0.08041 -0.84650 D79 1.43701 -0.00070 -0.04171 -0.04418 -0.08628 1.35073 D80 -0.70050 -0.00006 0.15787 -0.13932 0.01800 -0.68250 D81 1.44876 -0.00033 0.16257 -0.16406 0.00082 1.44958 D82 -2.82345 -0.00045 0.15545 -0.14840 0.00607 -2.81738 D83 -2.83988 0.00033 0.15766 -0.14487 0.01047 -2.82940 D84 -0.69061 0.00006 0.16236 -0.16961 -0.00671 -0.69732 D85 1.32036 -0.00006 0.15524 -0.15395 -0.00146 1.31891 D86 1.41666 0.00035 0.16191 -0.16279 -0.00188 1.41478 D87 -2.71726 0.00008 0.16662 -0.18753 -0.01906 -2.73632 D88 -0.70629 -0.00005 0.15949 -0.17187 -0.01381 -0.72010 D89 0.92124 -0.00004 -0.16011 0.09767 -0.06040 0.86084 D90 3.02753 0.00046 -0.15294 0.10928 -0.04203 2.98550 D91 -1.23399 0.00037 -0.16071 0.12345 -0.03764 -1.27163 D92 -1.23358 0.00056 -0.16313 0.12501 -0.03867 -1.27226 D93 0.87271 0.00107 -0.15596 0.13662 -0.02031 0.85240 D94 2.89437 0.00098 -0.16373 0.15080 -0.01591 2.87846 D95 3.04291 0.00023 -0.15762 0.10602 -0.04902 2.99390 D96 -1.13398 0.00073 -0.15045 0.11763 -0.03065 -1.16463 D97 0.88768 0.00064 -0.15822 0.13181 -0.02626 0.86142 D98 -0.96823 -0.00033 0.04612 -0.02102 0.02147 -0.94676 D99 1.12610 0.00040 0.05162 -0.01719 0.03350 1.15959 D100 -3.11486 0.00006 0.04994 -0.01663 0.03145 -3.08341 D101 -3.08014 -0.00043 0.03970 -0.03438 0.00256 -3.07758 D102 -0.98581 0.00031 0.04519 -0.03055 0.01458 -0.97122 D103 1.05642 -0.00003 0.04351 -0.02999 0.01254 1.06896 D104 1.18230 -0.00039 0.04707 -0.04529 0.00100 1.18331 D105 -3.00655 0.00034 0.05257 -0.04146 0.01303 -2.99353 D106 -0.96433 0.00001 0.05088 -0.04090 0.01099 -0.95334 D107 2.60094 -0.00054 0.02077 -0.03292 -0.00795 2.59299 D108 0.85092 0.00005 0.04299 -0.01478 0.03034 0.88125 D109 -1.34128 -0.00007 0.03004 -0.02697 0.00471 -1.33657 D110 0.50521 -0.00048 0.01631 -0.03474 -0.01708 0.48814 D111 -1.24481 0.00011 0.03853 -0.01660 0.02121 -1.22360 D112 2.84618 -0.00001 0.02558 -0.02880 -0.00441 2.84177 D113 -1.54681 -0.00062 0.01747 -0.03882 -0.01903 -1.56584 D114 2.98635 -0.00003 0.03969 -0.02068 0.01926 3.00561 D115 0.79415 -0.00015 0.02674 -0.03287 -0.00637 0.78779 Item Value Threshold Converged? Maximum Force 0.008010 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.352260 0.001800 NO RMS Displacement 0.096968 0.001200 NO Predicted change in Energy=-1.547677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753479 -0.631204 0.037976 2 6 0 -0.626563 0.171284 -0.477280 3 6 0 -0.814867 1.522777 -1.190336 4 6 0 -1.680095 2.473165 -0.369080 5 6 0 -2.558964 1.738032 0.659081 6 6 0 -2.960393 0.308687 0.261900 7 1 0 -2.027612 -1.420998 -0.695189 8 1 0 -1.044400 3.204858 0.157763 9 1 0 -2.024975 1.697838 1.631194 10 1 0 -3.575685 0.339840 -0.654706 11 6 0 0.714230 0.272110 -0.419722 12 6 0 1.900827 -0.334052 0.207725 13 6 0 2.728320 0.762735 0.922001 14 6 0 2.822745 2.109929 0.180982 15 6 0 1.468084 2.669262 -0.304224 16 6 0 0.760435 1.624786 -1.148933 17 1 0 1.620682 -1.124294 0.926609 18 1 0 2.289650 0.941578 1.922531 19 1 0 3.291975 2.857585 0.847326 20 1 0 0.841063 2.935961 0.566593 21 1 0 -1.475059 -1.168700 0.962654 22 1 0 -3.604472 -0.115907 1.056590 23 1 0 -3.475063 2.335566 0.832337 24 1 0 -2.324453 3.064339 -1.047730 25 1 0 -1.191970 1.447809 -2.220323 26 1 0 1.201020 1.562484 -2.160154 27 1 0 1.627242 3.599592 -0.873422 28 1 0 3.495481 1.991222 -0.688180 29 1 0 3.750738 0.377799 1.089829 30 1 0 2.524387 -0.822073 -0.572423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476285 0.000000 3 C 2.651297 1.539623 0.000000 4 C 3.131802 2.533829 1.525226 0.000000 5 C 2.578343 2.734993 2.551186 1.539463 0.000000 6 C 1.546020 2.451944 2.861168 2.592733 1.536856 7 H 1.111960 2.132085 3.222069 3.923215 3.477909 8 H 3.902885 3.127368 2.167821 1.103198 2.167210 9 H 2.834871 2.954926 3.075067 2.172826 1.109848 10 H 2.177882 2.959258 3.050959 2.868086 2.171336 11 C 2.667406 1.345810 2.120414 3.252691 3.745202 12 C 3.670295 2.666889 3.574547 4.586520 4.938318 13 C 4.776095 3.682803 4.194497 4.901691 5.382908 14 C 5.336299 4.011156 3.931600 4.550832 5.415687 15 C 4.624786 3.264565 2.703977 3.154947 4.244085 16 C 3.580225 2.118384 1.579144 2.698907 3.781553 17 H 3.523885 2.949497 4.173768 5.051301 5.072861 18 H 4.729913 3.854444 4.434609 4.832816 5.073430 19 H 6.187350 4.932112 4.774928 5.133118 5.960060 20 H 4.442494 3.299550 2.797498 2.728718 3.606074 21 H 1.105191 2.142174 3.509311 3.883134 3.117065 22 H 2.174690 3.362019 3.939017 3.526905 2.165223 23 H 3.520878 3.809615 3.439255 2.164313 1.107386 24 H 3.893817 3.402647 2.162313 1.106910 2.174234 25 H 3.120498 2.233249 1.099409 2.171801 3.200605 26 H 4.286386 2.847378 2.237393 3.512564 4.702806 27 H 5.491772 4.121875 3.221412 3.530110 4.830972 28 H 5.912360 4.510864 4.364711 5.207751 6.207698 29 H 5.693934 4.653949 5.230189 6.001076 6.469012 30 H 4.325408 3.305192 4.126834 5.345802 5.823332 6 7 8 9 10 6 C 0.000000 7 H 2.185843 0.000000 8 H 3.474145 4.805494 0.000000 9 H 2.163265 3.890913 2.324572 0.000000 10 H 1.104410 2.344934 3.908431 3.078019 0.000000 11 C 3.737486 3.234222 3.468036 3.707048 4.296880 12 C 4.903826 4.174846 4.604426 4.644003 5.584810 13 C 5.744854 5.477488 4.558666 4.896038 6.511937 14 C 6.057698 6.063091 4.019231 5.076743 6.691150 15 C 5.050170 5.394717 2.610148 4.109862 5.566745 16 C 4.191316 4.154021 2.731576 3.936109 4.549426 17 H 4.845774 4.003537 5.141531 4.663870 5.625520 18 H 5.542671 5.574313 4.399174 4.390079 6.434780 19 H 6.777294 6.998830 4.404571 5.498129 7.467255 20 H 4.631034 5.366980 1.947927 3.298560 5.266790 21 H 2.209060 1.765620 4.467809 2.994394 3.050275 22 H 1.107542 2.694156 4.288279 2.472783 1.771177 23 H 2.167608 4.305835 2.668116 1.774155 2.490852 24 H 3.116596 4.508952 1.763942 3.022193 3.023730 25 H 3.253668 3.354756 2.960454 3.948493 3.059550 26 H 4.975511 4.633719 3.621055 4.979928 5.155399 27 H 5.758942 6.212571 2.890818 4.819591 6.143636 28 H 6.738834 6.492137 4.774835 5.995082 7.261513 29 H 6.762361 6.309619 5.643966 5.949323 7.531355 30 H 5.661936 4.592872 5.430063 5.648236 6.210289 11 12 13 14 15 11 C 0.000000 12 C 1.472798 0.000000 13 C 2.469310 1.548508 0.000000 14 C 2.860814 2.612219 1.540440 0.000000 15 C 2.515546 3.077215 2.593582 1.543821 0.000000 16 C 1.537406 2.641602 2.984037 2.501432 1.518299 17 H 2.141075 1.104426 2.188095 3.530030 3.991153 18 H 2.901083 2.172320 1.107012 2.163845 2.935694 19 H 3.864565 3.539906 2.170641 1.105975 2.165204 20 H 2.843414 3.456135 2.900166 2.181304 1.105715 21 H 2.963086 3.558533 4.626066 5.461825 4.999702 22 H 4.580528 5.574628 6.394871 6.857853 5.944729 23 H 4.834840 6.034666 6.400297 6.335421 5.083092 24 H 4.174270 5.565808 5.891327 5.377199 3.884871 25 H 2.873680 4.316925 5.070720 4.724680 3.498467 26 H 2.220615 3.113426 3.531560 2.900104 2.177328 27 H 3.480168 4.088677 3.533224 2.181763 1.102194 28 H 3.280666 2.958457 2.165733 1.105490 2.171980 29 H 3.392682 2.169565 1.105297 2.165051 3.522029 30 H 2.120665 1.111585 2.187809 3.041919 3.657475 16 17 18 19 20 16 C 0.000000 17 H 3.550400 0.000000 18 H 3.498452 2.388976 0.000000 19 H 3.451600 4.319128 2.414913 0.000000 20 H 2.160720 4.150071 2.813278 2.468182 0.000000 21 H 4.154491 3.096269 4.421274 6.240904 4.729643 22 H 5.191026 5.323154 6.050520 7.513084 5.414497 23 H 4.729702 6.160043 6.030227 6.787160 4.365781 24 H 3.405743 6.083317 5.883749 5.931125 3.555701 25 H 2.234073 4.942662 5.435181 5.612816 3.756956 26 H 1.104791 4.113756 4.270708 3.885140 3.074273 27 H 2.174194 5.055220 3.914227 2.506568 1.769781 28 H 2.797686 3.978549 3.061306 1.774762 3.084302 29 H 3.938140 2.611525 1.773702 2.533497 3.909498 30 H 3.070995 1.776264 3.064370 4.018055 4.272442 21 22 23 24 25 21 H 0.000000 22 H 2.377308 0.000000 23 H 4.036939 2.465108 0.000000 24 H 4.762534 4.022509 2.321566 0.000000 25 H 4.130085 4.359304 3.913995 2.295792 0.000000 26 H 4.936870 6.021394 5.605213 3.990240 2.396492 27 H 5.977629 6.700799 5.526382 3.991588 3.793715 28 H 6.116913 7.608781 7.142760 5.928953 4.961346 29 H 5.451310 7.371836 7.490751 6.978151 6.044203 30 H 4.297927 6.380851 6.923686 6.232284 4.656099 26 27 28 29 30 26 H 0.000000 27 H 2.446866 0.000000 28 H 2.759542 2.472141 0.000000 29 H 4.297316 4.329380 2.414457 0.000000 30 H 3.155677 4.521791 2.978432 2.388872 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902343 1.550999 0.129642 2 6 0 -0.718088 0.763288 0.525201 3 6 0 -0.796077 -0.714509 0.950025 4 6 0 -1.547360 -1.553655 -0.078432 5 6 0 -2.465653 -0.707655 -0.978969 6 6 0 -3.009532 0.573047 -0.326339 7 1 0 -2.267713 2.151555 0.991205 8 1 0 -0.832741 -2.107134 -0.710909 9 1 0 -1.913807 -0.427784 -1.900328 10 1 0 -3.641766 0.305983 0.538923 11 6 0 0.627259 0.793389 0.506729 12 6 0 1.766797 1.613794 0.062293 13 6 0 2.711314 0.758141 -0.817266 14 6 0 2.913612 -0.696366 -0.352035 15 6 0 1.605939 -1.457342 -0.044966 16 6 0 0.782375 -0.668320 0.957241 17 1 0 1.431510 2.504099 -0.498685 18 1 0 2.316433 0.745020 -1.851371 19 1 0 3.467527 -1.252108 -1.131464 20 1 0 1.028641 -1.598539 -0.977380 21 1 0 -1.652819 2.284455 -0.658539 22 1 0 -3.670739 1.089856 -1.049086 23 1 0 -3.316878 -1.336206 -1.305530 24 1 0 -2.149916 -2.322329 0.442449 25 1 0 -1.204057 -0.879844 1.957456 26 1 0 1.189861 -0.770907 1.979002 27 1 0 1.837716 -2.465052 0.336652 28 1 0 3.550373 -0.695288 0.551648 29 1 0 3.696837 1.256561 -0.862013 30 1 0 2.322082 1.988793 0.949229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7640529 0.6946344 0.5856079 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4255517560 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.006866 -0.002098 0.015684 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.975570714979E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0002 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 0.002807552 0.002346679 -0.004933690 2 6 0.000710025 -0.000333631 0.001580213 3 6 0.000320337 -0.001129576 0.002180605 4 6 -0.000772832 0.000046669 -0.003372909 5 6 -0.000103267 -0.000354364 0.002797169 6 6 -0.000749014 -0.002331349 0.002164501 7 1 0.000228094 0.000201386 0.000957198 8 1 0.001102527 0.001995244 0.001312571 9 1 0.000026248 0.000034157 -0.000947698 10 1 0.000069201 0.000277966 -0.001018518 11 6 -0.001985825 0.000479281 0.001808119 12 6 0.000631957 0.002978272 -0.003974468 13 6 -0.002456692 0.000335000 0.001772791 14 6 -0.001795243 -0.001281729 -0.002732276 15 6 0.001504091 -0.001998802 0.002159576 16 6 0.000629545 -0.002505618 -0.002264734 17 1 0.000026963 -0.000858814 0.000675128 18 1 -0.000532296 -0.000402286 0.000178459 19 1 0.001133462 -0.000484531 -0.000007964 20 1 -0.000737203 0.000841058 0.001489105 21 1 -0.000039007 0.001415966 0.001211677 22 1 -0.000336960 0.000033142 -0.000901029 23 1 0.000173120 -0.000469841 0.000841285 24 1 0.000412102 -0.000018689 -0.000147965 25 1 -0.000691630 -0.000908013 -0.001313062 26 1 -0.000044272 0.001023103 0.000283419 27 1 -0.000133710 0.000867662 -0.000541269 28 1 0.000492307 0.000448730 -0.000830867 29 1 0.000388474 -0.000055914 0.000994905 30 1 -0.000278053 -0.000191158 0.000579728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004933690 RMS 0.001431994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884226 RMS 0.000655709 Search for a local minimum. Step number 16 out of a maximum of 180 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 15 16 DE= -1.49D-03 DEPred=-1.55D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-01 DXNew= 5.0454D+00 2.6243D+00 Trust test= 9.60D-01 RLast= 8.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00101 0.00208 0.00490 0.00529 0.00835 Eigenvalues --- 0.01032 0.01237 0.02288 0.02425 0.02589 Eigenvalues --- 0.02851 0.02955 0.03144 0.03397 0.03845 Eigenvalues --- 0.03908 0.04055 0.04240 0.04461 0.04586 Eigenvalues --- 0.04931 0.05023 0.05321 0.05453 0.05768 Eigenvalues --- 0.05904 0.05967 0.06986 0.07156 0.07475 Eigenvalues --- 0.07870 0.07909 0.08195 0.08427 0.08671 Eigenvalues --- 0.08907 0.08976 0.09125 0.09171 0.09246 Eigenvalues --- 0.09434 0.09845 0.11189 0.11777 0.12015 Eigenvalues --- 0.12430 0.12515 0.13506 0.15964 0.17249 Eigenvalues --- 0.17837 0.18732 0.18893 0.19951 0.20469 Eigenvalues --- 0.21093 0.21566 0.22024 0.23785 0.24224 Eigenvalues --- 0.25646 0.26562 0.26783 0.26929 0.28232 Eigenvalues --- 0.29272 0.31978 0.33570 0.33852 0.34686 Eigenvalues --- 0.35577 0.37424 0.38167 0.38838 0.40220 Eigenvalues --- 0.42120 0.44050 0.46998 0.48043 0.50515 Eigenvalues --- 0.55393 0.61811 0.65335 0.66842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.39641430D-04. DidBck=T Rises=F En-DIIS coefs: 0.74129 0.25871 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08210350 RMS(Int)= 0.00684343 Iteration 2 RMS(Cart)= 0.00880851 RMS(Int)= 0.00136256 Iteration 3 RMS(Cart)= 0.00010304 RMS(Int)= 0.00135955 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00135955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78977 -0.00388 0.00256 -0.01150 -0.00800 2.78178 R2 2.92155 -0.00076 0.00091 -0.00564 -0.00439 2.91717 R3 2.10130 -0.00083 -0.00177 0.00417 0.00240 2.10370 R4 2.08851 0.00032 0.00251 -0.00444 -0.00193 2.08658 R5 2.90947 -0.00117 0.00085 -0.00430 -0.00239 2.90707 R6 2.54321 -0.00303 -0.00060 -0.00419 -0.00514 2.53807 R7 2.88226 0.00032 0.00355 -0.00252 0.00067 2.88293 R8 2.98415 -0.00021 0.00383 -0.00392 0.00038 2.98453 R9 2.07758 0.00153 -0.00429 0.00817 0.00388 2.08146 R10 2.90916 0.00214 0.00166 0.00088 0.00258 2.91174 R11 2.08474 0.00259 0.00104 -0.00043 0.00062 2.08536 R12 2.09176 -0.00016 -0.00055 0.00116 0.00061 2.09237 R13 2.90424 0.00081 0.00131 -0.00085 0.00079 2.90503 R14 2.09731 -0.00082 -0.00020 -0.00018 -0.00038 2.09693 R15 2.09266 -0.00027 -0.00081 0.00094 0.00013 2.09278 R16 2.08703 0.00081 -0.00037 0.00144 0.00108 2.08811 R17 2.09295 -0.00046 -0.00078 0.00110 0.00032 2.09327 R18 2.78318 -0.00220 -0.00179 -0.00247 -0.00704 2.77614 R19 2.90528 -0.00130 -0.00380 0.00623 0.00077 2.90605 R20 2.92626 -0.00139 -0.00341 -0.00050 -0.00587 2.92038 R21 2.08706 0.00105 0.00224 -0.00503 -0.00279 2.08427 R22 2.10059 -0.00048 0.00069 -0.00230 -0.00161 2.09898 R23 2.91101 -0.00010 -0.00060 -0.00197 -0.00239 2.90862 R24 2.09195 0.00031 0.00070 0.00020 0.00090 2.09285 R25 2.08871 0.00053 0.00060 -0.00230 -0.00170 2.08701 R26 2.91740 -0.00129 -0.00044 0.00112 0.00228 2.91968 R27 2.08999 0.00015 0.00108 -0.00331 -0.00222 2.08777 R28 2.08907 0.00090 -0.00037 0.00304 0.00267 2.09174 R29 2.86917 0.00032 -0.00472 0.01492 0.01221 2.88138 R30 2.08950 0.00179 -0.00120 0.00312 0.00192 2.09142 R31 2.08284 0.00099 -0.00133 0.00520 0.00387 2.08671 R32 2.08775 -0.00033 0.00189 -0.00031 0.00158 2.08933 A1 1.89230 0.00145 -0.00185 0.00457 0.00146 1.89377 A2 1.92214 -0.00069 0.00368 -0.00292 0.00164 1.92377 A3 1.94344 -0.00016 0.00028 -0.00083 -0.00020 1.94324 A4 1.91224 -0.00025 0.00232 -0.00026 0.00224 1.91448 A5 1.95104 -0.00079 -0.00330 -0.00557 -0.00877 1.94227 A6 1.84245 0.00036 -0.00095 0.00485 0.00375 1.84620 A7 2.14772 -0.00004 -0.00012 0.00275 0.00359 2.15131 A8 1.64676 0.00072 -0.00017 0.00237 0.00143 1.64820 A9 1.94656 0.00048 -0.01099 0.01228 0.00064 1.94720 A10 1.49327 -0.00073 -0.00235 0.00190 -0.00021 1.49306 A11 1.99982 -0.00003 0.01296 -0.01794 -0.00430 1.99552 A12 2.10776 0.00034 -0.00819 0.01081 0.00294 2.11070 A13 1.93089 -0.00020 0.00153 -0.00052 0.00065 1.93154 A14 1.95103 0.00008 0.00674 -0.00759 -0.00051 1.95052 A15 1.96700 -0.00094 0.00068 -0.00480 -0.00501 1.96199 A16 1.92148 0.00047 -0.00032 -0.00041 -0.00032 1.92115 A17 1.91016 0.00012 -0.00036 0.00121 0.00098 1.91114 A18 1.90364 0.00005 -0.00135 0.00194 0.00065 1.90429 A19 1.90941 0.00062 0.00134 0.00253 0.00434 1.91375 A20 1.84835 -0.00027 -0.00002 -0.00015 -0.00031 1.84804 A21 2.00494 -0.00056 -0.00068 -0.00303 -0.00333 2.00162 A22 1.90456 -0.00007 -0.00162 0.00136 -0.00043 1.90413 A23 1.89558 0.00061 0.00166 0.00319 0.00481 1.90039 A24 1.89479 0.00040 -0.00109 0.00308 0.00175 1.89655 A25 1.90307 -0.00017 0.00186 -0.00431 -0.00243 1.90064 A26 1.85514 -0.00019 -0.00013 -0.00011 -0.00018 1.85496 A27 1.98115 -0.00106 -0.00654 0.00388 -0.00282 1.97833 A28 1.90907 0.00027 0.00050 -0.00378 -0.00330 1.90577 A29 1.90164 0.00033 0.00339 -0.00125 0.00225 1.90389 A30 1.91110 0.00042 0.00109 -0.00155 -0.00023 1.91088 A31 1.89971 0.00029 0.00311 -0.00081 0.00215 1.90186 A32 1.85703 -0.00021 -0.00122 0.00355 0.00232 1.85934 A33 1.64644 0.00032 0.00079 -0.00185 0.00063 1.64707 A34 2.14120 0.00019 -0.00012 -0.00895 -0.01186 2.12934 A35 1.91297 0.00035 0.00163 -0.03752 -0.04070 1.87228 A36 1.94704 -0.00014 -0.00055 0.01382 0.01428 1.96132 A37 1.91097 -0.00002 0.00208 0.00559 0.00993 1.92090 A38 1.91995 -0.00024 -0.00354 0.00819 0.00565 1.92560 A39 1.91232 0.00008 0.00243 0.00393 0.00934 1.92166 A40 1.85979 -0.00004 -0.00210 0.00747 0.00285 1.86264 A41 2.01562 -0.00062 -0.00181 -0.04873 -0.06045 1.95517 A42 1.89607 0.00021 0.00412 0.00138 0.00786 1.90393 A43 1.89408 -0.00006 -0.00072 0.01504 0.01787 1.91195 A44 1.89418 0.00067 0.00191 0.00886 0.01276 1.90694 A45 1.89749 0.00010 -0.00099 0.01860 0.02120 1.91869 A46 1.86041 -0.00027 -0.00267 0.00893 0.00448 1.86489 A47 1.99792 -0.00022 -0.00320 -0.02966 -0.03789 1.96003 A48 1.90434 -0.00060 -0.00149 0.00804 0.00857 1.91291 A49 1.89822 0.00061 0.00327 0.00652 0.01072 1.90894 A50 1.89306 0.00032 -0.00117 0.01223 0.01297 1.90604 A51 1.90263 0.00021 0.00435 0.00032 0.00576 1.90840 A52 1.86304 -0.00033 -0.00177 0.00472 0.00206 1.86510 A53 1.91197 -0.00052 -0.00430 -0.00045 -0.00695 1.90502 A54 1.91501 -0.00001 0.00057 -0.00153 -0.00078 1.91423 A55 1.91921 0.00033 0.00321 -0.00187 0.00250 1.92171 A56 1.91749 0.00065 -0.00065 0.00451 0.00401 1.92149 A57 1.93976 -0.00021 0.00268 -0.00290 0.00091 1.94066 A58 1.85981 -0.00022 -0.00140 0.00232 0.00057 1.86038 A59 1.49635 -0.00030 -0.00008 -0.00154 -0.00164 1.49470 A60 2.12230 0.00026 0.00518 -0.00454 0.00155 2.12385 A61 1.95000 0.00007 -0.00740 0.00941 0.00195 1.95196 A62 1.93413 -0.00024 0.01049 -0.01010 -0.00089 1.93324 A63 1.97851 0.00044 -0.01254 0.01407 0.00193 1.98043 A64 1.94138 -0.00019 0.00235 -0.00499 -0.00243 1.93894 A65 3.79448 0.00068 -0.00029 0.00512 0.00502 3.79951 A66 3.78764 0.00051 0.00068 -0.01080 -0.01123 3.77641 A67 3.00282 0.00057 -0.00938 0.01516 0.00555 3.00837 A68 2.99991 0.00030 0.00437 -0.01610 -0.01204 2.98787 D1 -0.39353 0.00007 -0.01415 -0.03418 -0.04796 -0.44149 D2 1.69853 0.00025 -0.01026 -0.03342 -0.04334 1.65519 D3 -2.54695 0.00017 -0.00895 -0.02976 -0.03781 -2.58476 D4 -0.55194 -0.00052 -0.00039 0.04325 0.04290 -0.50904 D5 1.58801 -0.00051 -0.00310 0.04114 0.03823 1.62624 D6 -2.67179 -0.00043 -0.00237 0.04259 0.04042 -2.63137 D7 -2.65017 -0.00041 -0.00512 0.04418 0.03868 -2.61150 D8 -0.51023 -0.00040 -0.00783 0.04208 0.03401 -0.47622 D9 1.51316 -0.00032 -0.00711 0.04352 0.03620 1.54936 D10 1.59690 -0.00024 -0.00341 0.04171 0.03791 1.63481 D11 -2.54634 -0.00023 -0.00613 0.03960 0.03324 -2.51310 D12 -0.52296 -0.00014 -0.00540 0.04105 0.03543 -0.48752 D13 -0.52897 -0.00022 -0.03765 -0.00819 -0.04476 -0.57373 D14 1.77709 0.00013 -0.02865 -0.00484 -0.03214 1.74496 D15 -2.61318 0.00017 -0.02845 -0.00075 -0.02770 -2.64088 D16 0.31879 -0.00041 -0.05175 0.08088 0.02533 0.34413 D17 2.11633 -0.00110 -0.05754 0.11486 0.05727 2.17359 D18 -2.41885 -0.00131 -0.05639 0.10836 0.05458 -2.36427 D19 2.96801 0.00072 -0.03649 0.08988 0.04898 3.01699 D20 -1.51764 0.00003 -0.04229 0.12385 0.08092 -1.43672 D21 0.23037 -0.00017 -0.04114 0.11735 0.07823 0.30859 D22 -1.54038 0.00120 -0.04275 0.09254 0.04550 -1.49488 D23 0.25715 0.00051 -0.04855 0.12651 0.07744 0.33459 D24 2.00516 0.00031 -0.04739 0.12001 0.07475 2.07990 D25 0.90366 0.00049 0.01920 -0.02301 -0.00434 0.89932 D26 3.02237 0.00063 0.00820 -0.00866 -0.00113 3.02123 D27 -1.30690 0.00038 0.01608 -0.01797 -0.00221 -1.30911 D28 -2.09917 -0.00007 0.02858 -0.03817 -0.00989 -2.10905 D29 0.01954 0.00006 0.01758 -0.02382 -0.00668 0.01286 D30 1.97346 -0.00019 0.02546 -0.03313 -0.00776 1.96570 D31 -0.02007 -0.00007 -0.01827 0.02453 0.00686 -0.01321 D32 0.82834 0.00048 -0.03708 0.15730 0.11809 0.94643 D33 2.84206 0.00016 -0.03845 0.14861 0.10969 2.95175 D34 -1.51575 -0.00005 -0.04219 0.17897 0.13777 -1.37798 D35 -0.36937 -0.00004 -0.00841 0.07076 0.06229 -0.30708 D36 1.76020 -0.00029 -0.00991 0.06963 0.05943 1.81963 D37 -2.49821 -0.00027 -0.01032 0.06991 0.05944 -2.43877 D38 -2.07856 0.00041 0.00489 0.05512 0.06071 -2.01785 D39 0.05101 0.00016 0.00339 0.05399 0.05785 0.10886 D40 2.07578 0.00017 0.00297 0.05427 0.05786 2.13364 D41 1.87831 0.00015 0.00129 0.05612 0.05756 1.93588 D42 -2.27530 -0.00011 -0.00021 0.05499 0.05470 -2.22060 D43 -0.25053 -0.00009 -0.00062 0.05527 0.05472 -0.19581 D44 -0.01711 -0.00004 -0.01546 0.02091 0.00587 -0.01123 D45 -1.96963 0.00040 -0.02895 0.03463 0.00771 -1.96192 D46 1.96335 0.00031 -0.02949 0.03636 0.00747 1.97082 D47 1.94579 0.00013 -0.03065 0.03825 0.00698 1.95277 D48 -0.00674 0.00057 -0.04414 0.05196 0.00882 0.00208 D49 -2.35694 0.00048 -0.04468 0.05370 0.00858 -2.34837 D50 -2.01946 0.00028 -0.02934 0.04030 0.01066 -2.00880 D51 2.31120 0.00071 -0.04283 0.05401 0.01250 2.32370 D52 -0.03900 0.00063 -0.04337 0.05574 0.01226 -0.02675 D53 -0.50412 -0.00022 -0.00260 -0.06316 -0.06546 -0.56958 D54 1.62784 -0.00014 -0.00570 -0.06022 -0.06583 1.56201 D55 -2.64001 -0.00008 -0.00582 -0.05788 -0.06366 -2.70367 D56 -2.64372 -0.00022 -0.00168 -0.06077 -0.06213 -2.70585 D57 -0.51176 -0.00015 -0.00478 -0.05783 -0.06250 -0.57426 D58 1.50357 -0.00008 -0.00491 -0.05549 -0.06033 1.44325 D59 1.62515 -0.00027 -0.00164 -0.06305 -0.06452 1.56063 D60 -2.52608 -0.00019 -0.00474 -0.06012 -0.06489 -2.59096 D61 -0.51074 -0.00012 -0.00487 -0.05777 -0.06271 -0.57346 D62 1.04171 0.00008 0.00804 0.00331 0.01117 1.05288 D63 -1.09712 0.00015 0.01111 0.00665 0.01757 -1.07955 D64 -3.12054 0.00001 0.01020 0.00371 0.01371 -3.10683 D65 -1.09552 0.00026 0.01143 0.00129 0.01271 -1.08282 D66 3.04884 0.00033 0.01449 0.00463 0.01910 3.06793 D67 1.02541 0.00018 0.01358 0.00170 0.01524 1.04065 D68 -3.10963 0.00035 0.01117 0.00206 0.01328 -3.09636 D69 1.03473 0.00043 0.01423 0.00540 0.01967 1.05440 D70 -0.98870 0.00028 0.01333 0.00247 0.01581 -0.97288 D71 0.70934 0.00051 -0.01609 0.13729 0.12242 0.83176 D72 2.84013 0.00035 -0.01982 0.13102 0.11097 2.95109 D73 -1.38877 0.00021 -0.02144 0.15216 0.12990 -1.25887 D74 0.01957 0.00006 0.01773 -0.02392 -0.00670 0.01286 D75 2.15341 0.00019 0.02517 -0.03098 -0.00582 2.14758 D76 -1.93255 0.00008 0.02669 -0.03484 -0.00830 -1.94085 D77 -2.98034 -0.00024 0.01336 -0.00782 0.00533 -2.97501 D78 -0.84650 -0.00011 0.02080 -0.01488 0.00621 -0.84029 D79 1.35073 -0.00022 0.02232 -0.01874 0.00373 1.35447 D80 -0.68250 -0.00066 -0.00466 -0.20410 -0.20859 -0.89109 D81 1.44958 -0.00005 -0.00021 -0.22544 -0.22715 1.22244 D82 -2.81738 -0.00030 -0.00157 -0.20612 -0.20766 -3.02504 D83 -2.82940 -0.00056 -0.00271 -0.20186 -0.20331 -3.03271 D84 -0.69732 0.00005 0.00173 -0.22321 -0.22187 -0.91919 D85 1.31891 -0.00020 0.00038 -0.20388 -0.20238 1.11652 D86 1.41478 -0.00042 0.00049 -0.21800 -0.21573 1.19905 D87 -2.73632 0.00019 0.00493 -0.23934 -0.23429 -2.97061 D88 -0.72010 -0.00006 0.00357 -0.22002 -0.21480 -0.93490 D89 0.86084 0.00110 0.01563 0.17551 0.18971 1.05055 D90 2.98550 0.00091 0.01087 0.17697 0.18684 -3.11085 D91 -1.27163 0.00052 0.00974 0.19060 0.20017 -1.07146 D92 -1.27226 0.00074 0.01001 0.20078 0.21102 -1.06124 D93 0.85240 0.00055 0.00525 0.20224 0.20815 1.06055 D94 2.87846 0.00016 0.00412 0.21587 0.22148 3.09994 D95 2.99390 0.00065 0.01268 0.17554 0.18675 -3.10254 D96 -1.16463 0.00046 0.00793 0.17699 0.18388 -0.98075 D97 0.86142 0.00007 0.00679 0.19062 0.19721 1.05864 D98 -0.94676 -0.00088 -0.00556 -0.05220 -0.05620 -1.00296 D99 1.15959 -0.00041 -0.00867 -0.04789 -0.05610 1.10350 D100 -3.08341 -0.00050 -0.00814 -0.04707 -0.05440 -3.13781 D101 -3.07758 -0.00019 -0.00066 -0.05157 -0.05109 -3.12867 D102 -0.97122 0.00028 -0.00377 -0.04726 -0.05099 -1.02221 D103 1.06896 0.00020 -0.00324 -0.04643 -0.04929 1.01967 D104 1.18331 -0.00008 -0.00026 -0.06401 -0.06394 1.11937 D105 -2.99353 0.00039 -0.00337 -0.05970 -0.06384 -3.05736 D106 -0.95334 0.00030 -0.00284 -0.05887 -0.06214 -1.01548 D107 2.59299 -0.00012 0.00206 -0.04396 -0.04366 2.54933 D108 0.88125 0.00030 -0.00785 -0.03305 -0.04171 0.83955 D109 -1.33657 0.00006 -0.00122 -0.03996 -0.04169 -1.37826 D110 0.48814 -0.00019 0.00442 -0.04460 -0.04082 0.44732 D111 -1.22360 0.00024 -0.00549 -0.03369 -0.03887 -1.26246 D112 2.84177 -0.00001 0.00114 -0.04061 -0.03885 2.80291 D113 -1.56584 -0.00019 0.00492 -0.04852 -0.04460 -1.61044 D114 3.00561 0.00023 -0.00498 -0.03761 -0.04265 2.96296 D115 0.78779 -0.00001 0.00165 -0.04452 -0.04263 0.74515 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.621080 0.001800 NO RMS Displacement 0.086622 0.001200 NO Predicted change in Energy=-7.692138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734335 -0.632468 0.018438 2 6 0 -0.618224 0.173022 -0.503503 3 6 0 -0.812302 1.524170 -1.212920 4 6 0 -1.677973 2.471461 -0.387901 5 6 0 -2.484148 1.734428 0.698842 6 6 0 -2.919497 0.309636 0.319829 7 1 0 -2.042590 -1.394853 -0.731916 8 1 0 -1.047911 3.241430 0.089522 9 1 0 -1.880320 1.685758 1.628540 10 1 0 -3.584903 0.349697 -0.561425 11 6 0 0.720699 0.269624 -0.460612 12 6 0 1.915580 -0.322970 0.155232 13 6 0 2.593016 0.781184 0.997959 14 6 0 2.808060 2.073583 0.190174 15 6 0 1.479797 2.669320 -0.327446 16 6 0 0.763285 1.628020 -1.180209 17 1 0 1.673998 -1.193716 0.787639 18 1 0 1.960988 1.002612 1.880026 19 1 0 3.321703 2.822661 0.819169 20 1 0 0.843610 2.961990 0.529563 21 1 0 -1.434644 -1.199694 0.917119 22 1 0 -3.518960 -0.116074 1.148346 23 1 0 -3.384222 2.331227 0.944098 24 1 0 -2.369411 3.018320 -1.057848 25 1 0 -1.194971 1.445261 -2.242753 26 1 0 1.200077 1.575504 -2.194538 27 1 0 1.676019 3.590659 -0.903622 28 1 0 3.474775 1.863529 -0.668082 29 1 0 3.560399 0.411788 1.381898 30 1 0 2.611234 -0.683096 -0.632232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472053 0.000000 3 C 2.649052 1.538356 0.000000 4 C 3.130921 2.533625 1.525583 0.000000 5 C 2.574367 2.713907 2.548354 1.540826 0.000000 6 C 1.543698 2.447937 2.874836 2.591477 1.537274 7 H 1.113232 2.130546 3.204009 3.898677 3.469070 8 H 3.934885 3.154590 2.168144 1.103523 2.169125 9 H 2.826289 2.902906 3.039846 2.173547 1.109647 10 H 2.173820 2.972500 3.080771 2.858037 2.171961 11 C 2.659032 1.343089 2.118949 3.256840 3.709586 12 C 3.665567 2.664601 3.567226 4.584480 4.887330 13 C 4.656591 3.596709 4.127494 4.797812 5.174528 14 C 5.290138 3.979038 3.921422 4.540592 5.327404 15 C 4.620832 3.265608 2.710932 3.164540 4.200018 16 C 3.575566 2.117432 1.579344 2.701645 3.753395 17 H 3.538843 2.964676 4.191758 5.104031 5.086462 18 H 4.449091 3.608568 4.186822 4.532444 4.657251 19 H 6.175970 4.928800 4.785964 5.155300 5.908183 20 H 4.452771 3.313989 2.801002 2.727771 3.550990 21 H 1.104168 2.137535 3.513376 3.903802 3.123808 22 H 2.174451 3.350589 3.948667 3.527694 2.167313 23 H 3.516029 3.795279 3.452367 2.169141 1.107454 24 H 3.858752 3.386691 2.163589 1.107235 2.178876 25 H 3.117829 2.230744 1.101462 2.174134 3.224682 26 H 4.287561 2.851802 2.239616 3.514235 4.687261 27 H 5.505952 4.135685 3.249274 3.573211 4.829127 28 H 5.816884 4.431427 4.334864 5.196046 6.115056 29 H 5.566300 4.590494 5.204900 5.900422 6.225150 30 H 4.394304 3.343487 4.114586 5.329937 5.794748 6 7 8 9 10 6 C 0.000000 7 H 2.186416 0.000000 8 H 3.485871 4.812408 0.000000 9 H 2.164792 3.884360 2.341281 0.000000 10 H 1.104979 2.334792 3.901562 3.080034 0.000000 11 C 3.723133 3.237261 3.501752 3.624265 4.307527 12 C 4.879062 4.195602 4.635897 4.540317 5.587610 13 C 5.574049 5.405225 4.487140 4.607236 6.386278 14 C 5.994433 6.033996 4.030200 4.919371 6.663833 15 C 5.033971 5.393358 2.624972 4.010444 5.575535 16 C 4.189407 4.148695 2.737835 3.857597 4.574248 17 H 4.855833 4.020266 5.250398 4.650986 5.644302 18 H 5.170451 5.347777 4.155922 3.909678 6.094579 19 H 6.746644 6.997780 4.449862 5.385970 7.464770 20 H 4.608681 5.376203 1.962033 3.202547 5.256049 21 H 2.199913 1.768333 4.534100 3.005092 3.034851 22 H 1.107712 2.711149 4.301166 2.482403 1.773304 23 H 2.166221 4.300311 2.648985 1.773926 2.496664 24 H 3.088294 4.437245 1.764256 3.038357 2.974122 25 H 3.290967 3.326760 2.947433 3.938839 3.120721 26 H 4.989524 4.634347 3.611882 4.910899 5.202470 27 H 5.777604 6.221967 2.920289 4.763196 6.188557 28 H 6.654117 6.407999 4.788242 5.829504 7.220950 29 H 6.567151 6.255050 5.560002 5.593322 7.405113 30 H 5.699204 4.708993 5.414072 5.558473 6.282022 11 12 13 14 15 11 C 0.000000 12 C 1.469071 0.000000 13 C 2.427899 1.545401 0.000000 14 C 2.834584 2.557579 1.539174 0.000000 15 C 2.520418 3.062137 2.561448 1.545029 0.000000 16 C 1.537815 2.630123 2.968075 2.501516 1.524762 17 H 2.146689 1.102951 2.188392 3.509745 4.025442 18 H 2.748486 2.175809 1.107489 2.172582 2.807561 19 H 3.862778 3.508986 2.174989 1.104799 2.175053 20 H 2.871304 3.475658 2.834737 2.182548 1.106732 21 H 2.950008 3.545859 4.489149 5.407711 5.001218 22 H 4.551068 5.528408 6.179315 6.763422 5.909649 23 H 4.803520 5.979546 6.175186 6.243328 5.038831 24 H 4.178612 5.567488 5.818660 5.408909 3.933407 25 H 2.868438 4.307261 5.029121 4.726328 3.510143 26 H 2.222977 3.104443 3.572571 2.918998 2.181905 27 H 3.483987 4.061410 3.514263 2.186190 1.104240 28 H 3.188811 2.808864 2.173629 1.106904 2.178364 29 H 3.388060 2.179452 1.104396 2.178941 3.513860 30 H 2.123970 1.110732 2.191340 2.883466 3.551301 16 17 18 19 20 16 C 0.000000 17 H 3.558655 0.000000 18 H 3.345246 2.469723 0.000000 19 H 3.459795 4.341337 2.507896 0.000000 20 H 2.170080 4.245709 2.628964 2.498846 0.000000 21 H 4.150379 3.111344 4.160248 6.229909 4.760279 22 H 5.177031 5.315848 5.640624 7.452461 5.374884 23 H 4.712642 6.167277 5.586811 6.725068 4.294678 24 H 3.429532 6.123417 5.607722 5.995853 3.584208 25 H 2.235434 4.937455 5.210885 5.627871 3.760587 26 H 1.105626 4.097141 4.184408 3.890903 3.077359 27 H 2.182094 5.074507 3.811548 2.503219 1.772611 28 H 2.769462 3.835189 3.086355 1.776311 3.092572 29 H 3.983398 2.547410 1.776322 2.487156 3.822427 30 H 3.009394 1.776282 3.094491 3.860267 4.214370 21 22 23 24 25 21 H 0.000000 22 H 2.360523 0.000000 23 H 4.033483 2.459503 0.000000 24 H 4.750361 4.001647 2.347281 0.000000 25 H 4.127714 4.397527 3.966583 2.292995 0.000000 26 H 4.932128 6.025414 5.606956 4.014352 2.399070 27 H 5.994898 6.703599 5.532294 4.088626 3.826041 28 H 5.999883 7.492034 7.061424 5.969922 4.945813 29 H 5.269094 7.102852 7.218288 6.921634 6.067924 30 H 4.363083 6.408685 6.893218 6.220004 4.648750 26 27 28 29 30 26 H 0.000000 27 H 2.440048 0.000000 28 H 2.754502 2.504791 0.000000 29 H 4.440299 4.345079 2.513425 0.000000 30 H 3.087627 4.383294 2.689292 2.481211 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892735 1.539486 0.164639 2 6 0 -0.713522 0.749893 0.555713 3 6 0 -0.788077 -0.730441 0.967530 4 6 0 -1.540078 -1.562924 -0.066333 5 6 0 -2.393001 -0.695124 -1.011632 6 6 0 -2.973507 0.574766 -0.368513 7 1 0 -2.289135 2.099228 1.041475 8 1 0 -0.828153 -2.156692 -0.664969 9 1 0 -1.778559 -0.400586 -1.887432 10 1 0 -3.649102 0.292932 0.459206 11 6 0 0.629003 0.787789 0.547050 12 6 0 1.771924 1.601918 0.112198 13 6 0 2.571023 0.762220 -0.909865 14 6 0 2.895819 -0.643515 -0.373700 15 6 0 1.622441 -1.452736 -0.040856 16 6 0 0.790433 -0.679933 0.976708 17 1 0 1.458631 2.558297 -0.339119 18 1 0 1.981383 0.670126 -1.842804 19 1 0 3.492863 -1.196407 -1.120982 20 1 0 1.035158 -1.619780 -0.963921 21 1 0 -1.632411 2.304836 -0.587464 22 1 0 -3.595319 1.105078 -1.116273 23 1 0 -3.225119 -1.308789 -1.408429 24 1 0 -2.187647 -2.297334 0.450645 25 1 0 -1.196976 -0.900981 1.975963 26 1 0 1.199774 -0.797608 1.997002 27 1 0 1.896682 -2.450987 0.343373 28 1 0 3.521560 -0.554404 0.535004 29 1 0 3.504899 1.290193 -1.172183 30 1 0 2.413134 1.854481 0.983283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7402329 0.7085828 0.6013146 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7031156120 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003805 -0.001747 -0.002579 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.903341283993E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0002 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 0.001090854 0.000039836 -0.003664722 2 6 0.000146179 -0.000637433 -0.000223032 3 6 -0.000127063 -0.000227311 0.001237133 4 6 -0.000883057 -0.000466871 -0.002531185 5 6 -0.000362697 0.000356034 0.002304734 6 6 -0.001825360 -0.001160803 0.001329751 7 1 0.000454761 0.000483414 0.001390937 8 1 0.000840571 0.001922246 0.001117106 9 1 -0.000006600 0.000014880 -0.000909287 10 1 -0.000297511 0.000475856 -0.000597962 11 6 -0.001891999 0.000595747 -0.001308984 12 6 0.000960266 -0.000567371 0.000209597 13 6 0.001254492 0.000279765 -0.000095618 14 6 -0.001857797 0.000853487 -0.000501265 15 6 0.000792681 -0.001768778 -0.000447558 16 6 0.001576695 0.000577414 -0.001445877 17 1 -0.000462942 -0.001444894 0.000578499 18 1 0.000475259 -0.000407258 0.000244639 19 1 0.000604955 -0.000101265 -0.000153787 20 1 -0.000461434 0.000613791 0.000397354 21 1 0.000520682 0.000257760 0.001545238 22 1 -0.000311593 0.000244967 -0.001041470 23 1 0.000551830 -0.000115575 0.000515561 24 1 0.000328789 -0.000400696 0.000239167 25 1 -0.000287753 -0.000484321 -0.000502356 26 1 -0.000395070 0.001118454 0.000981940 27 1 -0.000536804 -0.000428860 -0.000041809 28 1 0.000244941 0.000605902 0.000371067 29 1 -0.000004936 0.000246385 0.000268380 30 1 -0.000130340 -0.000474502 0.000733812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664722 RMS 0.000951869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002304450 RMS 0.000436621 Search for a local minimum. Step number 17 out of a maximum of 180 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 16 17 DE= -7.22D-04 DEPred=-7.69D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 5.0454D+00 3.0661D+00 Trust test= 9.39D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00196 0.00200 0.00433 0.00529 0.00835 Eigenvalues --- 0.01046 0.01243 0.02309 0.02468 0.02637 Eigenvalues --- 0.02723 0.02985 0.03135 0.03418 0.03866 Eigenvalues --- 0.03980 0.04081 0.04266 0.04590 0.04704 Eigenvalues --- 0.04950 0.05061 0.05334 0.05512 0.05773 Eigenvalues --- 0.05892 0.05999 0.06503 0.07101 0.07399 Eigenvalues --- 0.07797 0.07822 0.08168 0.08340 0.08419 Eigenvalues --- 0.08688 0.08696 0.08882 0.08901 0.09108 Eigenvalues --- 0.09378 0.09763 0.10854 0.11629 0.11970 Eigenvalues --- 0.12150 0.12407 0.13204 0.15649 0.16711 Eigenvalues --- 0.17815 0.18623 0.18795 0.19900 0.20470 Eigenvalues --- 0.21081 0.21515 0.22034 0.23773 0.24207 Eigenvalues --- 0.25748 0.26442 0.26763 0.26920 0.28284 Eigenvalues --- 0.29248 0.31907 0.33411 0.33766 0.34714 Eigenvalues --- 0.35480 0.37225 0.37982 0.38503 0.40011 Eigenvalues --- 0.42226 0.44053 0.46851 0.48066 0.50468 Eigenvalues --- 0.55217 0.61798 0.64777 0.66832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.18715939D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64409 -0.11075 0.06441 -0.21759 0.61984 Iteration 1 RMS(Cart)= 0.12169744 RMS(Int)= 0.04633099 Iteration 2 RMS(Cart)= 0.05189872 RMS(Int)= 0.00600127 Iteration 3 RMS(Cart)= 0.00353683 RMS(Int)= 0.00519339 Iteration 4 RMS(Cart)= 0.00001825 RMS(Int)= 0.00519338 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00519338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78178 -0.00067 -0.00012 -0.00197 -0.00356 2.77822 R2 2.91717 0.00150 0.00132 0.00120 0.00190 2.91906 R3 2.10370 -0.00139 -0.00673 -0.00104 -0.00778 2.09593 R4 2.08658 0.00127 0.00528 0.00417 0.00946 2.09603 R5 2.90707 0.00004 0.00010 -0.00025 -0.00215 2.90492 R6 2.53807 -0.00030 0.00029 -0.00087 0.00162 2.53969 R7 2.88293 0.00046 -0.00040 -0.00036 -0.00066 2.88227 R8 2.98453 0.00045 0.00067 0.00169 -0.00027 2.98426 R9 2.08146 0.00060 0.00350 0.00009 0.00359 2.08505 R10 2.91174 0.00112 0.00616 0.00056 0.00470 2.91643 R11 2.08536 0.00230 0.00689 0.00050 0.00739 2.09275 R12 2.09237 -0.00055 -0.00187 -0.00220 -0.00407 2.08830 R13 2.90503 0.00106 0.00334 0.00005 0.00208 2.90710 R14 2.09693 -0.00077 -0.00355 -0.00047 -0.00403 2.09290 R15 2.09278 -0.00040 -0.00211 -0.00130 -0.00340 2.08938 R16 2.08811 0.00067 0.00439 -0.00064 0.00374 2.09185 R17 2.09327 -0.00070 -0.00484 -0.00060 -0.00543 2.08784 R18 2.77614 0.00204 -0.00649 0.01124 0.01460 2.79074 R19 2.90605 0.00035 -0.00339 0.00073 0.00409 2.91014 R20 2.92038 0.00123 0.00075 0.00454 0.01124 2.93162 R21 2.08427 0.00157 0.00955 0.00017 0.00972 2.09399 R22 2.09898 -0.00045 -0.00139 0.00001 -0.00138 2.09760 R23 2.90862 0.00100 0.00497 0.00169 0.00463 2.91325 R24 2.09285 -0.00016 -0.00119 0.00040 -0.00078 2.09207 R25 2.08701 0.00001 0.00558 -0.00107 0.00452 2.09152 R26 2.91968 -0.00028 -0.00719 -0.00154 -0.01452 2.90516 R27 2.08777 0.00013 0.00417 -0.00050 0.00367 2.09144 R28 2.09174 -0.00026 0.00144 -0.00095 0.00048 2.09223 R29 2.88138 -0.00103 -0.00296 -0.00373 -0.01309 2.86829 R30 2.09142 0.00074 0.00470 -0.00071 0.00399 2.09541 R31 2.08671 -0.00043 0.00378 -0.00314 0.00064 2.08735 R32 2.08933 -0.00111 -0.00439 -0.00052 -0.00491 2.08442 A1 1.89377 0.00063 -0.00462 0.00097 0.00233 1.89610 A2 1.92377 -0.00030 0.01524 0.00096 0.01129 1.93507 A3 1.94324 -0.00014 -0.01281 -0.00044 -0.01355 1.92969 A4 1.91448 -0.00008 0.00795 0.00217 0.00739 1.92187 A5 1.94227 -0.00029 -0.01004 -0.00333 -0.01131 1.93096 A6 1.84620 0.00014 0.00446 -0.00030 0.00408 1.85028 A7 2.15131 -0.00018 -0.00647 0.00112 -0.00735 2.14396 A8 1.64820 0.00022 0.00032 0.00045 0.00328 1.65148 A9 1.94720 0.00020 0.00310 0.00155 0.00830 1.95549 A10 1.49306 -0.00011 -0.00095 -0.00008 -0.00059 1.49247 A11 1.99552 -0.00003 -0.00467 -0.00236 -0.00954 1.98598 A12 2.11070 -0.00007 0.00440 0.00010 0.00499 2.11570 A13 1.93154 -0.00006 -0.00247 0.00095 -0.00160 1.92994 A14 1.95052 0.00007 0.00088 -0.00064 -0.00208 1.94845 A15 1.96199 0.00004 -0.00266 -0.00170 0.00027 1.96225 A16 1.92115 0.00014 0.00129 0.00220 0.00190 1.92306 A17 1.91114 0.00008 0.00288 -0.00006 0.00167 1.91281 A18 1.90429 -0.00012 -0.00323 0.00026 -0.00251 1.90178 A19 1.91375 -0.00009 0.00337 -0.00051 -0.00042 1.91332 A20 1.84804 -0.00006 -0.00161 -0.00009 -0.00099 1.84705 A21 2.00162 -0.00041 -0.00808 -0.00090 -0.01042 1.99120 A22 1.90413 -0.00013 -0.00160 -0.00150 -0.00118 1.90295 A23 1.90039 0.00022 0.00540 0.00063 0.00497 1.90535 A24 1.89655 0.00040 0.00402 -0.00042 0.00415 1.90069 A25 1.90064 0.00006 0.00237 0.00165 0.00433 1.90498 A26 1.85496 -0.00012 -0.00173 0.00067 -0.00126 1.85370 A27 1.97833 -0.00077 -0.01504 -0.00399 -0.01615 1.96218 A28 1.90577 0.00045 0.00109 0.00161 0.00351 1.90928 A29 1.90389 0.00034 0.00810 0.00212 0.00778 1.91167 A30 1.91088 0.00014 -0.00421 0.00119 -0.00433 1.90654 A31 1.90186 0.00014 0.01099 0.00022 0.01084 1.91269 A32 1.85934 -0.00027 -0.00020 -0.00098 -0.00076 1.85858 A33 1.64707 0.00003 0.00049 0.00047 -0.00390 1.64317 A34 2.12934 0.00006 0.01535 0.00311 0.02768 2.15702 A35 1.87228 -0.00037 0.04395 -0.00117 0.05826 1.93054 A36 1.96132 0.00021 -0.02235 0.00263 -0.02292 1.93840 A37 1.92090 0.00010 -0.00055 -0.00159 -0.01096 1.90994 A38 1.92560 0.00027 -0.00674 0.00253 -0.00409 1.92151 A39 1.92166 0.00011 -0.00479 -0.00113 -0.01542 1.90624 A40 1.86264 -0.00031 -0.01211 -0.00130 -0.00712 1.85551 A41 1.95517 -0.00024 0.05605 -0.00143 0.09197 2.04714 A42 1.90393 -0.00004 -0.00895 -0.00209 -0.02174 1.88219 A43 1.91195 0.00031 -0.01577 0.00478 -0.02239 1.88956 A44 1.90694 0.00000 -0.00764 -0.00082 -0.01782 1.88912 A45 1.91869 0.00024 -0.01906 0.00172 -0.02989 1.88880 A46 1.86489 -0.00028 -0.00995 -0.00226 -0.00630 1.85859 A47 1.96003 0.00025 0.04366 -0.00408 0.06006 2.02009 A48 1.91291 -0.00021 -0.01462 0.00312 -0.01940 1.89351 A49 1.90894 0.00015 -0.00814 0.00124 -0.01083 1.89811 A50 1.90604 0.00025 -0.00820 0.00363 -0.01065 1.89538 A51 1.90840 -0.00018 -0.00605 -0.00179 -0.01395 1.89445 A52 1.86510 -0.00030 -0.01089 -0.00204 -0.00959 1.85551 A53 1.90502 0.00056 0.00603 -0.00591 0.00531 1.91033 A54 1.91423 -0.00004 0.00197 0.00235 0.00605 1.92028 A55 1.92171 0.00011 -0.00145 0.00248 -0.00383 1.91789 A56 1.92149 -0.00002 0.00287 0.00094 0.00408 1.92558 A57 1.94066 -0.00057 -0.00594 0.00084 -0.00838 1.93228 A58 1.86038 -0.00004 -0.00373 -0.00045 -0.00335 1.85702 A59 1.49470 -0.00014 0.00125 -0.00075 0.00135 1.49606 A60 2.12385 -0.00002 -0.00436 -0.00088 -0.00618 2.11767 A61 1.95196 0.00011 0.00563 0.00018 0.00466 1.95662 A62 1.93324 -0.00005 -0.02145 -0.00015 -0.01643 1.91681 A63 1.98043 0.00037 0.02056 0.00076 0.02012 2.00055 A64 1.93894 -0.00018 0.00012 0.00065 -0.00113 1.93781 A65 3.79951 0.00005 -0.00614 0.00156 -0.00407 3.79544 A66 3.77641 0.00009 0.01584 0.00358 0.02378 3.80019 A67 3.00837 0.00008 -0.00669 -0.00277 -0.00684 3.00153 A68 2.98787 -0.00004 0.00295 -0.01052 -0.00421 2.98366 D1 -0.44149 0.00021 0.13677 0.00470 0.14229 -0.29921 D2 1.65519 0.00032 0.15303 0.00854 0.15978 1.81497 D3 -2.58476 0.00022 0.15997 0.00850 0.16349 -2.42127 D4 -0.50904 -0.00038 -0.13201 -0.00437 -0.13907 -0.64811 D5 1.62624 -0.00040 -0.14656 -0.00440 -0.15302 1.47322 D6 -2.63137 -0.00029 -0.14159 -0.00349 -0.14758 -2.77896 D7 -2.61150 -0.00036 -0.15270 -0.00744 -0.15888 -2.77038 D8 -0.47622 -0.00038 -0.16725 -0.00746 -0.17283 -0.64905 D9 1.54936 -0.00027 -0.16228 -0.00656 -0.16739 1.38196 D10 1.63481 -0.00031 -0.15696 -0.00643 -0.16163 1.47318 D11 -2.51310 -0.00033 -0.17152 -0.00645 -0.17558 -2.68868 D12 -0.48752 -0.00022 -0.16655 -0.00555 -0.17014 -0.65767 D13 -0.57373 0.00014 0.16202 0.00727 0.16702 -0.40670 D14 1.74496 0.00029 0.15757 0.01226 0.16565 1.91061 D15 -2.64088 0.00029 0.16039 0.01140 0.16514 -2.47574 D16 0.34413 -0.00088 0.02929 -0.01137 0.02822 0.37235 D17 2.17359 -0.00032 -0.00272 -0.00907 -0.01944 2.15415 D18 -2.36427 -0.00044 0.00726 -0.01093 -0.01760 -2.38187 D19 3.01699 -0.00027 -0.01988 -0.00111 -0.00237 3.01463 D20 -1.43672 0.00028 -0.05189 0.00119 -0.05003 -1.48676 D21 0.30859 0.00016 -0.04192 -0.00066 -0.04819 0.26040 D22 -1.49488 -0.00014 0.00680 -0.00266 0.02399 -1.47090 D23 0.33459 0.00042 -0.02521 -0.00036 -0.02368 0.31091 D24 2.07990 0.00030 -0.01523 -0.00222 -0.02184 2.05807 D25 0.89932 0.00013 -0.01938 -0.00628 -0.02332 0.87600 D26 3.02123 0.00004 -0.01490 -0.00598 -0.01685 3.00439 D27 -1.30911 0.00007 -0.01499 -0.00695 -0.02029 -1.32941 D28 -2.10905 0.00005 -0.01269 -0.00351 -0.01648 -2.12554 D29 0.01286 -0.00004 -0.00821 -0.00321 -0.01001 0.00285 D30 1.96570 -0.00001 -0.00830 -0.00419 -0.01345 1.95225 D31 -0.01321 0.00004 0.00854 0.00329 0.01028 -0.00293 D32 0.94643 -0.00028 -0.18525 -0.01195 -0.19142 0.75500 D33 2.95175 0.00009 -0.17063 -0.00866 -0.17578 2.77597 D34 -1.37798 -0.00006 -0.20828 -0.00985 -0.22092 -1.59890 D35 -0.30708 -0.00010 -0.10556 0.00819 -0.09885 -0.40593 D36 1.81963 -0.00013 -0.11058 0.00891 -0.10053 1.71910 D37 -2.43877 -0.00007 -0.11011 0.01003 -0.09967 -2.53844 D38 -2.01785 -0.00007 -0.10790 0.00722 -0.10609 -2.12394 D39 0.10886 -0.00009 -0.11292 0.00795 -0.10777 0.00109 D40 2.13364 -0.00004 -0.11245 0.00907 -0.10691 2.02673 D41 1.93588 -0.00003 -0.11122 0.00702 -0.10632 1.82956 D42 -2.22060 -0.00005 -0.11625 0.00774 -0.10800 -2.32860 D43 -0.19581 0.00000 -0.11577 0.00886 -0.10714 -0.30295 D44 -0.01123 0.00003 0.00721 0.00281 0.00874 -0.00249 D45 -1.96192 0.00019 0.03264 0.00361 0.02830 -1.93362 D46 1.97082 0.00038 0.03039 0.00334 0.03154 2.00236 D47 1.95277 0.00019 0.01061 0.00459 0.01901 1.97177 D48 0.00208 0.00035 0.03604 0.00540 0.03857 0.04065 D49 -2.34837 0.00054 0.03379 0.00513 0.04181 -2.30656 D50 -2.00880 0.00010 0.01268 0.00546 0.01948 -1.98932 D51 2.32370 0.00026 0.03810 0.00627 0.03904 2.36274 D52 -0.02675 0.00045 0.03585 0.00600 0.04227 0.01553 D53 -0.56958 -0.00029 0.10213 -0.01029 0.09154 -0.47804 D54 1.56201 -0.00016 0.10059 -0.01262 0.08883 1.65084 D55 -2.70367 -0.00025 0.10062 -0.01229 0.08941 -2.61426 D56 -2.70585 -0.00041 0.10452 -0.01213 0.09072 -2.61513 D57 -0.57426 -0.00028 0.10298 -0.01445 0.08801 -0.48625 D58 1.44325 -0.00037 0.10301 -0.01412 0.08859 1.53183 D59 1.56063 -0.00022 0.10640 -0.01188 0.09355 1.65418 D60 -2.59096 -0.00009 0.10486 -0.01421 0.09084 -2.50013 D61 -0.57346 -0.00018 0.10489 -0.01388 0.09141 -0.48204 D62 1.05288 0.00012 0.01754 0.00793 0.02908 1.08196 D63 -1.07955 -0.00003 0.02904 0.00773 0.03863 -1.04093 D64 -3.10683 0.00014 0.02548 0.00812 0.03587 -3.07096 D65 -1.08282 0.00027 0.02215 0.01083 0.03466 -1.04816 D66 3.06793 0.00012 0.03365 0.01063 0.04421 3.11214 D67 1.04065 0.00029 0.03009 0.01102 0.04146 1.08211 D68 -3.09636 0.00017 0.02071 0.00938 0.03156 -3.06480 D69 1.05440 0.00002 0.03221 0.00918 0.04111 1.09550 D70 -0.97288 0.00019 0.02865 0.00957 0.03835 -0.93453 D71 0.83176 -0.00012 -0.19889 -0.01736 -0.22307 0.60869 D72 2.95109 0.00009 -0.19264 -0.01338 -0.20333 2.74777 D73 -1.25887 -0.00009 -0.22122 -0.01439 -0.23335 -1.49222 D74 0.01286 -0.00004 -0.00827 -0.00321 -0.01002 0.00285 D75 2.14758 -0.00013 -0.01564 -0.00449 -0.01848 2.12910 D76 -1.94085 -0.00013 -0.01693 -0.00315 -0.01777 -1.95861 D77 -2.97501 0.00000 -0.01122 0.00731 -0.00580 -2.98081 D78 -0.84029 -0.00009 -0.01859 0.00604 -0.01427 -0.85456 D79 1.35447 -0.00009 -0.01988 0.00737 -0.01355 1.34091 D80 -0.89109 0.00057 0.36812 0.00804 0.37974 -0.51135 D81 1.22244 0.00039 0.39088 0.00466 0.40275 1.62519 D82 -3.02504 0.00021 0.36628 0.00346 0.37152 -2.65352 D83 -3.03271 0.00038 0.37155 0.00402 0.37247 -2.66025 D84 -0.91919 0.00021 0.39430 0.00064 0.39548 -0.52371 D85 1.11652 0.00002 0.36971 -0.00056 0.36425 1.48077 D86 1.19905 0.00053 0.39282 0.00477 0.39271 1.59177 D87 -2.97061 0.00036 0.41557 0.00140 0.41572 -2.55489 D88 -0.93490 0.00017 0.39098 0.00019 0.38449 -0.55040 D89 1.05055 -0.00035 -0.33907 0.01361 -0.32479 0.72575 D90 -3.11085 0.00000 -0.33082 0.01769 -0.31179 2.86055 D91 -1.07146 -0.00040 -0.35583 0.01773 -0.33996 -1.41142 D92 -1.06124 -0.00015 -0.36129 0.01773 -0.34597 -1.40721 D93 1.06055 0.00020 -0.35303 0.02180 -0.33297 0.72758 D94 3.09994 -0.00020 -0.37805 0.02185 -0.36114 2.73880 D95 -3.10254 0.00005 -0.33541 0.01995 -0.31233 2.86831 D96 -0.98075 0.00040 -0.32715 0.02403 -0.29933 -1.28008 D97 1.05864 0.00000 -0.35216 0.02407 -0.32750 0.73114 D98 -1.00296 -0.00021 0.09971 -0.02276 0.07137 -0.93158 D99 1.10350 0.00008 0.10833 -0.02384 0.08356 1.18705 D100 -3.13781 0.00006 0.10409 -0.02154 0.08080 -3.05701 D101 -3.12867 -0.00030 0.09493 -0.02655 0.06328 -3.06538 D102 -1.02221 0.00000 0.10355 -0.02763 0.07547 -0.94674 D103 1.01967 -0.00002 0.09931 -0.02533 0.07271 1.09238 D104 1.11937 0.00002 0.11543 -0.02514 0.08817 1.20753 D105 -3.05736 0.00032 0.12404 -0.02622 0.10035 -2.95701 D106 -1.01548 0.00030 0.11981 -0.02392 0.09759 -0.91789 D107 2.54933 0.00003 0.05744 0.01170 0.07839 2.62772 D108 0.83955 0.00026 0.07243 0.01317 0.09048 0.93002 D109 -1.37826 -0.00005 0.06183 0.01179 0.07751 -1.30075 D110 0.44732 -0.00026 0.04933 0.01195 0.06496 0.51228 D111 -1.26246 -0.00003 0.06432 0.01342 0.07704 -1.18542 D112 2.80291 -0.00033 0.05373 0.01203 0.06408 2.86699 D113 -1.61044 0.00016 0.05579 0.01139 0.07172 -1.53872 D114 2.96296 0.00039 0.07078 0.01286 0.08381 3.04677 D115 0.74515 0.00009 0.06019 0.01148 0.07084 0.81600 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 1.092435 0.001800 NO RMS Displacement 0.161011 0.001200 NO Predicted change in Energy=-2.108489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743969 -0.605292 0.094125 2 6 0 -0.624294 0.181169 -0.443657 3 6 0 -0.819911 1.523427 -1.166926 4 6 0 -1.700036 2.480388 -0.369470 5 6 0 -2.622933 1.742676 0.623429 6 6 0 -2.984553 0.309170 0.198125 7 1 0 -1.964843 -1.475135 -0.557586 8 1 0 -1.071983 3.200694 0.190099 9 1 0 -2.132574 1.709536 1.615921 10 1 0 -3.502541 0.338558 -0.779722 11 6 0 0.715880 0.273692 -0.404205 12 6 0 1.896319 -0.350680 0.226388 13 6 0 2.823313 0.730840 0.840939 14 6 0 2.827085 2.120643 0.173824 15 6 0 1.452214 2.660262 -0.252760 16 6 0 0.754939 1.633330 -1.126282 17 1 0 1.593514 -1.079306 1.004389 18 1 0 2.539080 0.857271 1.903409 19 1 0 3.288915 2.844107 0.872531 20 1 0 0.838018 2.884951 0.642676 21 1 0 -1.483570 -1.025265 1.087140 22 1 0 -3.701508 -0.121650 0.919953 23 1 0 -3.552257 2.326461 0.757666 24 1 0 -2.310240 3.087440 -1.062537 25 1 0 -1.194148 1.421963 -2.199912 26 1 0 1.199192 1.605130 -2.135499 27 1 0 1.574882 3.615080 -0.794396 28 1 0 3.483645 2.086105 -0.716984 29 1 0 3.859654 0.342307 0.837080 30 1 0 2.461538 -0.925860 -0.536371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470170 0.000000 3 C 2.641131 1.537219 0.000000 4 C 3.120620 2.539515 1.525232 0.000000 5 C 2.562361 2.751642 2.550359 1.543310 0.000000 6 C 1.544702 2.449304 2.832571 2.585795 1.538373 7 H 1.109117 2.133868 3.267038 3.968838 3.490299 8 H 3.866045 3.117628 2.172161 1.107434 2.172335 9 H 2.797375 2.975345 3.082525 2.173265 1.107516 10 H 2.178770 2.902071 2.958098 2.829270 2.171196 11 C 2.659287 1.343944 2.121847 3.272212 3.789673 12 C 3.651578 2.661826 3.582109 4.615601 4.996341 13 C 4.816954 3.719990 4.234714 4.998670 5.543710 14 C 5.322744 4.006852 3.931267 4.573774 5.481578 15 C 4.582550 3.239481 2.700120 3.159535 4.268079 16 C 3.570064 2.115900 1.579203 2.705028 3.805715 17 H 3.491713 2.933309 4.160943 5.040475 5.087940 18 H 4.874126 3.996594 4.599298 5.076475 5.391537 19 H 6.150950 4.912921 4.773472 5.154075 6.018734 20 H 4.375998 3.260202 2.806624 2.762215 3.644633 21 H 1.109173 2.130064 3.466567 3.802391 3.028972 22 H 2.178958 3.379404 3.919814 3.526911 2.174157 23 H 3.507901 3.823404 3.437242 2.173672 1.105652 24 H 3.910856 3.416407 2.162895 1.105080 2.179139 25 H 3.110413 2.224576 1.103362 2.174099 3.180493 26 H 4.303415 2.866199 2.240889 3.505775 4.715850 27 H 5.442038 4.092816 3.201379 3.491873 4.810174 28 H 5.935441 4.536370 4.363444 5.210257 6.261385 29 H 5.731537 4.666052 5.225841 6.077607 6.635557 30 H 4.264573 3.279706 4.143008 5.380435 5.858163 6 7 8 9 10 6 C 0.000000 7 H 2.189669 0.000000 8 H 3.466829 4.818673 0.000000 9 H 2.167265 3.859326 2.319779 0.000000 10 H 1.106961 2.388168 3.878143 3.081477 0.000000 11 C 3.749302 3.204403 3.480947 3.775745 4.235599 12 C 4.925354 4.097266 4.628649 4.733632 5.534890 13 C 5.858526 5.454231 4.658015 5.110701 6.541931 14 C 6.087459 6.035491 4.045924 5.181397 6.644490 15 C 5.041412 5.373147 2.619115 4.152898 5.497054 16 C 4.182255 4.169315 2.743562 3.982865 4.463482 17 H 4.851455 3.906194 5.107479 4.694182 5.582398 18 H 5.806800 5.637547 4.633232 4.757453 6.630946 19 H 6.799789 6.950040 4.428351 5.588598 7.425065 20 H 4.630802 5.320433 1.988121 3.339644 5.229512 21 H 2.196363 1.771759 4.339679 2.860062 3.069435 22 H 1.104837 2.651612 4.299425 2.509814 1.772082 23 H 2.169064 4.324570 2.690386 1.769943 2.513522 24 H 3.124541 4.603409 1.764994 3.017336 3.009638 25 H 3.192874 3.418243 2.981772 3.940041 2.918798 26 H 4.962765 4.689239 3.621114 5.018438 5.054565 27 H 5.718618 6.204517 2.854267 4.815180 6.042850 28 H 6.769971 6.511056 4.776908 6.093124 7.201712 29 H 6.874047 6.258830 5.736724 6.195378 7.537637 30 H 5.632468 4.460382 5.481056 5.716952 6.101493 11 12 13 14 15 11 C 0.000000 12 C 1.476795 0.000000 13 C 2.490109 1.551347 0.000000 14 C 2.864006 2.641311 1.541626 0.000000 15 C 2.502167 3.081004 2.607444 1.537346 0.000000 16 C 1.539979 2.658715 2.993764 2.494302 1.517835 17 H 2.141257 1.108093 2.194482 3.528627 3.947754 18 H 2.998283 2.164413 1.107075 2.161138 3.013490 19 H 3.854555 3.544501 2.164181 1.106742 2.161839 20 H 2.815946 3.429665 2.936136 2.181828 1.108841 21 H 2.957868 3.552409 4.657656 5.414113 4.898701 22 H 4.628500 5.645277 6.580750 6.943134 5.972867 23 H 4.876556 6.093958 6.572734 6.409308 5.116358 24 H 4.184254 5.583649 5.960718 5.371721 3.872245 25 H 2.862044 4.310474 5.085708 4.721556 3.511128 26 H 2.236894 3.144787 3.501619 2.872066 2.173023 27 H 3.472032 4.107624 3.542844 2.176880 1.104579 28 H 3.323129 3.057364 2.167927 1.107160 2.161451 29 H 3.380652 2.169760 1.106786 2.160691 3.515172 30 H 2.122196 1.110002 2.184609 3.149473 3.736234 16 17 18 19 20 16 C 0.000000 17 H 3.549839 0.000000 18 H 3.600619 2.335093 0.000000 19 H 3.447067 4.276089 2.360610 0.000000 20 H 2.168564 4.051782 2.931645 2.461990 0.000000 21 H 4.120471 3.078670 4.515744 6.147740 4.569147 22 H 5.208353 5.381588 6.392997 7.593680 5.451956 23 H 4.752013 6.175684 6.369900 6.861690 4.427149 24 H 3.393202 6.072334 6.106258 5.929100 3.586124 25 H 2.235240 4.928991 5.576120 5.617851 3.788185 26 H 1.103030 4.149768 4.320575 3.866555 3.080040 27 H 2.170205 5.027249 3.976599 2.512161 1.772353 28 H 2.796134 4.068850 3.044453 1.771735 3.079963 29 H 3.893685 2.680366 1.773742 2.566321 3.953873 30 H 3.132081 1.775092 3.022928 4.108796 4.306767 21 22 23 24 25 21 H 0.000000 22 H 2.400775 0.000000 23 H 3.952478 2.458019 0.000000 24 H 4.713686 4.020466 2.331273 0.000000 25 H 4.108211 4.289889 3.889224 2.305016 0.000000 26 H 4.949908 6.027803 5.609544 3.957854 2.401203 27 H 5.867462 6.688978 5.509718 3.929946 3.801680 28 H 6.132593 7.692864 7.192793 5.889922 4.951960 29 H 5.521125 7.575836 7.673304 7.015118 5.994155 30 H 4.267264 6.383633 6.958294 6.257259 4.652277 26 27 28 29 30 26 H 0.000000 27 H 2.445322 0.000000 28 H 2.731711 2.446862 0.000000 29 H 4.184376 4.311953 2.365867 0.000000 30 H 3.249098 4.633883 3.185789 2.334382 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868414 1.561700 0.068281 2 6 0 -0.703141 0.771005 0.490587 3 6 0 -0.807775 -0.698166 0.930620 4 6 0 -1.584517 -1.542710 -0.074243 5 6 0 -2.537362 -0.695337 -0.943642 6 6 0 -3.026631 0.595185 -0.264112 7 1 0 -2.177458 2.267197 0.866344 8 1 0 -0.884571 -2.089623 -0.735584 9 1 0 -2.024524 -0.430825 -1.888957 10 1 0 -3.566904 0.335150 0.666398 11 6 0 0.640684 0.788828 0.491246 12 6 0 1.782744 1.611833 0.044831 13 6 0 2.811600 0.745049 -0.727710 14 6 0 2.911033 -0.744595 -0.343416 15 6 0 1.573880 -1.459177 -0.088806 16 6 0 0.771305 -0.679499 0.936767 17 1 0 1.442570 2.454530 -0.589215 18 1 0 2.567712 0.809253 -1.805676 19 1 0 3.449423 -1.279677 -1.148836 20 1 0 1.004762 -1.548647 -1.036238 21 1 0 -1.616349 2.187225 -0.812313 22 1 0 -3.756545 1.104642 -0.918591 23 1 0 -3.411743 -1.309300 -1.228200 24 1 0 -2.161590 -2.318315 0.461131 25 1 0 -1.217053 -0.830355 1.946703 26 1 0 1.184112 -0.817248 1.950321 27 1 0 1.759552 -2.489981 0.261997 28 1 0 3.538058 -0.836922 0.564394 29 1 0 3.812142 1.201826 -0.604243 30 1 0 2.277972 2.066372 0.928148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7923935 0.6870010 0.5760050 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9335028135 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.004673 0.001819 0.008619 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.106770622381E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0002 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 -0.000147773 -0.001208132 0.000289619 2 6 0.000852743 0.000923290 0.000074886 3 6 0.000106367 -0.000228620 -0.000001502 4 6 0.000457104 0.000403025 -0.000546232 5 6 0.000174297 -0.000457678 0.000498218 6 6 -0.000363823 -0.000261445 -0.000225386 7 1 -0.000155835 -0.000163521 0.000357664 8 1 -0.000142684 0.000363023 0.000159976 9 1 0.000250553 -0.000256722 -0.000092062 10 1 0.000157005 -0.000130942 0.000039462 11 6 0.002935379 0.001108836 0.003355157 12 6 -0.000816221 0.005260905 -0.006169220 13 6 -0.004147643 -0.000913901 0.002967531 14 6 0.001341923 -0.002509828 -0.002772113 15 6 -0.001113530 0.000800634 0.001900136 16 6 0.000109422 -0.003347620 -0.000326145 17 1 0.000598028 0.000727652 -0.000282275 18 1 -0.000303273 0.000059776 0.000448043 19 1 0.000958772 -0.000090650 -0.000057483 20 1 0.000025975 -0.000172918 0.000036963 21 1 -0.000230965 0.000276863 -0.000096152 22 1 -0.000212839 -0.000048960 -0.000158114 23 1 0.000028035 0.000192439 0.000302407 24 1 -0.000014825 0.000122084 -0.000381385 25 1 -0.000108709 -0.000061432 -0.000046141 26 1 -0.000114400 -0.000317627 0.000113230 27 1 -0.000247654 0.000622552 0.000253576 28 1 0.000433276 -0.000148803 -0.000473508 29 1 -0.000090682 -0.000034740 0.000978093 30 1 -0.000218022 -0.000507541 -0.000147242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169220 RMS 0.001321716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004823910 RMS 0.000575287 Search for a local minimum. Step number 18 out of a maximum of 180 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 17 18 DE= 1.64D-03 DEPred=-2.11D-03 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.82D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.00190 0.00428 0.00538 0.00817 Eigenvalues --- 0.01020 0.01206 0.02256 0.02386 0.02592 Eigenvalues --- 0.02701 0.02948 0.03118 0.03386 0.03846 Eigenvalues --- 0.03887 0.04069 0.04265 0.04322 0.04559 Eigenvalues --- 0.04981 0.05014 0.05324 0.05434 0.05686 Eigenvalues --- 0.05819 0.05902 0.07100 0.07229 0.07575 Eigenvalues --- 0.07862 0.07937 0.08181 0.08268 0.08786 Eigenvalues --- 0.08892 0.09010 0.09253 0.09323 0.09459 Eigenvalues --- 0.09551 0.09899 0.11241 0.11797 0.12038 Eigenvalues --- 0.12359 0.12666 0.13732 0.16196 0.17641 Eigenvalues --- 0.17876 0.18643 0.18836 0.19932 0.20487 Eigenvalues --- 0.21071 0.21515 0.22010 0.23709 0.24252 Eigenvalues --- 0.25566 0.26564 0.26790 0.26967 0.28332 Eigenvalues --- 0.29237 0.31914 0.33578 0.33802 0.34700 Eigenvalues --- 0.35480 0.37483 0.38206 0.38633 0.40241 Eigenvalues --- 0.42306 0.44099 0.47307 0.48153 0.50493 Eigenvalues --- 0.55248 0.61769 0.64800 0.66721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.54115784D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15379 0.62077 0.00000 0.00375 0.22169 Iteration 1 RMS(Cart)= 0.08433726 RMS(Int)= 0.01365215 Iteration 2 RMS(Cart)= 0.01696235 RMS(Int)= 0.00124944 Iteration 3 RMS(Cart)= 0.00033948 RMS(Int)= 0.00121518 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00121518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77822 0.00051 0.00605 -0.00695 0.00024 2.77846 R2 2.91906 -0.00024 -0.00082 0.00234 0.00187 2.92093 R3 2.09593 -0.00005 0.00325 -0.00088 0.00237 2.09830 R4 2.09603 -0.00025 -0.00453 0.00333 -0.00120 2.09483 R5 2.90492 -0.00081 0.00233 -0.00054 0.00240 2.90732 R6 2.53969 -0.00043 -0.00161 -0.00153 -0.00212 2.53756 R7 2.88227 -0.00009 0.00311 -0.00053 0.00189 2.88416 R8 2.98426 -0.00025 0.00350 -0.00030 0.00211 2.98637 R9 2.08505 0.00009 -0.00727 0.00758 0.00031 2.08536 R10 2.91643 0.00093 -0.00165 0.00202 -0.00103 2.91540 R11 2.09275 0.00024 -0.00392 0.00260 -0.00131 2.09143 R12 2.08830 0.00031 0.00225 -0.00124 0.00101 2.08931 R13 2.90710 0.00044 -0.00055 0.00241 0.00155 2.90865 R14 2.09290 0.00004 0.00251 -0.00177 0.00074 2.09364 R15 2.08938 0.00011 0.00144 -0.00070 0.00074 2.09012 R16 2.09185 -0.00011 -0.00296 0.00274 -0.00021 2.09164 R17 2.08784 0.00005 0.00277 -0.00173 0.00104 2.08888 R18 2.79074 -0.00482 -0.01357 0.00637 -0.00531 2.78543 R19 2.91014 -0.00218 -0.00831 0.00388 -0.00269 2.90745 R20 2.93162 -0.00271 -0.01060 0.00451 -0.00513 2.92649 R21 2.09399 -0.00084 -0.00375 -0.00013 -0.00388 2.09011 R22 2.09760 0.00025 0.00186 -0.00250 -0.00065 2.09695 R23 2.91325 -0.00117 -0.00291 0.00176 -0.00241 2.91084 R24 2.09207 0.00051 0.00111 -0.00057 0.00054 2.09261 R25 2.09152 -0.00008 -0.00201 -0.00060 -0.00261 2.08891 R26 2.90516 0.00076 0.00949 -0.00025 0.00762 2.91278 R27 2.09144 0.00030 -0.00113 -0.00076 -0.00189 2.08955 R28 2.09223 0.00064 -0.00074 0.00097 0.00023 2.09246 R29 2.86829 0.00058 0.00309 0.00556 0.00759 2.87589 R30 2.09541 -0.00002 -0.00382 0.00305 -0.00077 2.09464 R31 2.08735 0.00039 -0.00165 0.00229 0.00064 2.08799 R32 2.08442 -0.00014 0.00508 -0.00286 0.00222 2.08664 A1 1.89610 -0.00004 -0.00423 0.00073 -0.00202 1.89407 A2 1.93507 0.00017 -0.00326 0.00238 -0.00240 1.93266 A3 1.92969 0.00008 0.00929 -0.00545 0.00397 1.93366 A4 1.92187 0.00004 -0.00307 0.00392 -0.00071 1.92117 A5 1.93096 -0.00020 0.00493 -0.00507 0.00137 1.93232 A6 1.85028 -0.00005 -0.00374 0.00350 -0.00014 1.85014 A7 2.14396 0.00027 0.00490 -0.00055 0.00425 2.14821 A8 1.65148 -0.00016 -0.00291 0.00065 -0.00179 1.64969 A9 1.95549 0.00016 -0.01784 0.01534 -0.00113 1.95436 A10 1.49247 -0.00033 -0.00207 0.00096 -0.00029 1.49218 A11 1.98598 -0.00004 0.02091 -0.01854 0.00185 1.98783 A12 2.11570 0.00014 -0.01238 0.01143 -0.00022 2.11547 A13 1.92994 0.00005 0.00272 -0.00271 -0.00071 1.92922 A14 1.94845 -0.00006 0.00878 -0.00728 0.00084 1.94929 A15 1.96225 -0.00051 0.00072 -0.00492 -0.00300 1.95925 A16 1.92306 0.00021 -0.00221 0.00462 0.00213 1.92519 A17 1.91281 0.00012 -0.00138 0.00112 -0.00069 1.91212 A18 1.90178 0.00002 0.00009 0.00084 0.00140 1.90318 A19 1.91332 0.00032 0.00212 -0.00045 0.00047 1.91379 A20 1.84705 -0.00014 0.00067 -0.00097 -0.00012 1.84693 A21 1.99120 0.00029 0.00697 -0.00790 -0.00178 1.98942 A22 1.90295 -0.00006 -0.00052 -0.00056 0.00001 1.90295 A23 1.90535 -0.00014 -0.00203 0.00315 0.00055 1.90590 A24 1.90069 -0.00008 -0.00410 0.00391 -0.00005 1.90064 A25 1.90498 -0.00007 -0.00134 0.00171 0.00076 1.90573 A26 1.85370 0.00005 0.00058 0.00023 0.00069 1.85438 A27 1.96218 -0.00036 0.00455 -0.00466 0.00168 1.96386 A28 1.90928 0.00004 -0.00204 0.00118 -0.00047 1.90880 A29 1.91167 0.00009 -0.00214 0.00305 -0.00052 1.91115 A30 1.90654 0.00013 0.00409 -0.00310 0.00039 1.90693 A31 1.91269 0.00022 -0.00403 0.00265 -0.00185 1.91085 A32 1.85858 -0.00011 -0.00074 0.00117 0.00072 1.85930 A33 1.64317 0.00030 0.00381 -0.00024 0.00324 1.64641 A34 2.15702 0.00041 -0.01793 0.00273 -0.01372 2.14330 A35 1.93054 0.00098 -0.03221 -0.00346 -0.03170 1.89885 A36 1.93840 -0.00043 0.01245 0.00022 0.01207 1.95047 A37 1.90994 -0.00030 0.00957 0.00107 0.00815 1.91809 A38 1.92151 -0.00054 -0.00242 0.00381 0.00057 1.92207 A39 1.90624 0.00008 0.01257 0.00039 0.01105 1.91730 A40 1.85551 0.00019 0.00112 -0.00195 0.00134 1.85685 A41 2.04714 -0.00025 -0.05752 -0.00764 -0.05940 1.98774 A42 1.88219 0.00042 0.01865 -0.00371 0.01343 1.89562 A43 1.88956 -0.00027 0.01184 0.00551 0.01560 1.90516 A44 1.88912 0.00047 0.01312 0.00150 0.01345 1.90257 A45 1.88880 -0.00013 0.01700 0.00475 0.01970 1.90851 A46 1.85859 -0.00025 0.00026 0.00015 0.00134 1.85993 A47 2.02009 -0.00102 -0.03858 -0.00442 -0.04014 1.97995 A48 1.89351 -0.00016 0.01065 -0.00022 0.00954 1.90305 A49 1.89811 0.00041 0.00947 0.00142 0.01036 1.90847 A50 1.89538 0.00032 0.00364 0.00770 0.01041 1.90579 A51 1.89445 0.00081 0.01336 -0.00173 0.01095 1.90540 A52 1.85551 -0.00034 0.00394 -0.00269 0.00167 1.85719 A53 1.91033 -0.00100 -0.00636 -0.00020 -0.00560 1.90473 A54 1.92028 0.00031 -0.00395 0.00193 -0.00148 1.91880 A55 1.91789 0.00032 0.00521 0.00051 0.00465 1.92254 A56 1.92558 0.00044 -0.00373 0.00448 0.00066 1.92624 A57 1.93228 0.00024 0.00819 -0.00600 0.00176 1.93403 A58 1.85702 -0.00028 0.00079 -0.00070 0.00023 1.85725 A59 1.49606 0.00019 -0.00071 -0.00124 -0.00118 1.49488 A60 2.11767 0.00002 0.00944 -0.00601 0.00340 2.12107 A61 1.95662 -0.00013 -0.01079 0.00930 -0.00186 1.95476 A62 1.91681 -0.00015 0.02076 -0.01612 0.00609 1.92290 A63 2.00055 0.00000 -0.02624 0.02076 -0.00594 1.99462 A64 1.93781 0.00009 0.00382 -0.00419 -0.00090 1.93691 A65 3.79544 0.00011 0.00199 0.00010 0.00246 3.79790 A66 3.80019 0.00072 -0.01412 0.00249 -0.01047 3.78972 A67 3.00153 0.00018 -0.00503 0.00641 0.00205 3.00358 A68 2.98366 0.00038 0.01240 -0.01747 -0.00417 2.97949 D1 -0.29921 -0.00022 -0.10504 0.04196 -0.06166 -0.36087 D2 1.81497 -0.00009 -0.11350 0.04877 -0.06533 1.74964 D3 -2.42127 0.00000 -0.11439 0.05118 -0.06453 -2.48580 D4 -0.64811 0.00017 0.08833 -0.03350 0.05332 -0.59479 D5 1.47322 0.00012 0.09525 -0.03971 0.05461 1.52783 D6 -2.77896 0.00007 0.09202 -0.03589 0.05491 -2.72405 D7 -2.77038 -0.00004 0.09684 -0.03933 0.05800 -2.71237 D8 -0.64905 -0.00009 0.10376 -0.04554 0.05929 -0.58976 D9 1.38196 -0.00014 0.10054 -0.04172 0.05959 1.44155 D10 1.47318 0.00012 0.10037 -0.04296 0.05778 1.53097 D11 -2.68868 0.00007 0.10729 -0.04917 0.05907 -2.62961 D12 -0.65767 0.00002 0.10406 -0.04535 0.05937 -0.59829 D13 -0.40670 -0.00044 -0.14694 0.07568 -0.07086 -0.47756 D14 1.91061 -0.00031 -0.13762 0.07311 -0.06470 1.84591 D15 -2.47574 -0.00028 -0.13731 0.07503 -0.06342 -2.53916 D16 0.37235 0.00178 -0.07739 0.09825 0.02037 0.39272 D17 2.15415 -0.00017 -0.05455 0.10138 0.04331 2.19746 D18 -2.38187 -0.00037 -0.05326 0.09021 0.03083 -2.35104 D19 3.01463 0.00161 -0.04285 0.08189 0.04339 3.05801 D20 -1.48676 -0.00034 -0.02001 0.08501 0.06633 -1.42043 D21 0.26040 -0.00055 -0.01871 0.07385 0.05384 0.31425 D22 -1.47090 0.00165 -0.06585 0.09395 0.03260 -1.43829 D23 0.31091 -0.00030 -0.04301 0.09707 0.05554 0.36645 D24 2.05807 -0.00051 -0.04171 0.08591 0.04306 2.10113 D25 0.87600 0.00038 0.03749 -0.03270 0.00503 0.88103 D26 3.00439 0.00042 0.02103 -0.01737 0.00448 3.00887 D27 -1.32941 0.00021 0.03201 -0.02662 0.00544 -1.32396 D28 -2.12554 0.00020 0.04252 -0.03911 0.00298 -2.12255 D29 0.00285 0.00025 0.02606 -0.02378 0.00244 0.00529 D30 1.95225 0.00003 0.03704 -0.03302 0.00339 1.95564 D31 -0.00293 -0.00025 -0.02701 0.02437 -0.00251 -0.00543 D32 0.75500 0.00075 0.07622 0.04900 0.12761 0.88261 D33 2.77597 -0.00012 0.06546 0.04601 0.11286 2.88883 D34 -1.59890 -0.00048 0.08826 0.04506 0.13365 -1.46525 D35 -0.40593 -0.00001 0.04867 0.01530 0.06289 -0.34304 D36 1.71910 -0.00018 0.04771 0.01628 0.06414 1.78324 D37 -2.53844 -0.00016 0.04645 0.01843 0.06482 -2.47362 D38 -2.12394 0.00022 0.06820 -0.00195 0.06413 -2.05981 D39 0.00109 0.00006 0.06724 -0.00096 0.06538 0.06647 D40 2.02673 0.00008 0.06597 0.00118 0.06606 2.09280 D41 1.82956 0.00010 0.06452 0.00045 0.06389 1.89345 D42 -2.32860 -0.00007 0.06356 0.00143 0.06514 -2.26346 D43 -0.30295 -0.00005 0.06230 0.00358 0.06582 -0.23713 D44 -0.00249 -0.00022 -0.02288 0.02074 -0.00213 -0.00462 D45 -1.93362 -0.00015 -0.04871 0.04144 -0.00910 -1.94272 D46 2.00236 -0.00015 -0.05242 0.04373 -0.00924 1.99312 D47 1.97177 -0.00020 -0.04666 0.04146 -0.00369 1.96809 D48 0.04065 -0.00014 -0.07248 0.06215 -0.01066 0.02998 D49 -2.30656 -0.00014 -0.07619 0.06444 -0.01080 -2.31736 D50 -1.98932 -0.00003 -0.04564 0.04103 -0.00408 -1.99340 D51 2.36274 0.00003 -0.07147 0.06173 -0.01105 2.35168 D52 0.01553 0.00003 -0.07518 0.06401 -0.01119 0.00434 D53 -0.47804 -0.00024 -0.05455 -0.01358 -0.06789 -0.54593 D54 1.65084 -0.00019 -0.05542 -0.01436 -0.06916 1.58168 D55 -2.61426 -0.00023 -0.05613 -0.01266 -0.06804 -2.68230 D56 -2.61513 -0.00018 -0.05229 -0.01675 -0.06958 -2.68471 D57 -0.48625 -0.00013 -0.05316 -0.01753 -0.07085 -0.55710 D58 1.53183 -0.00018 -0.05387 -0.01584 -0.06973 1.46211 D59 1.65418 -0.00021 -0.05430 -0.01582 -0.07048 1.58370 D60 -2.50013 -0.00016 -0.05517 -0.01660 -0.07175 -2.57188 D61 -0.48204 -0.00020 -0.05588 -0.01491 -0.07063 -0.55267 D62 1.08196 0.00009 -0.01323 0.02218 0.01092 1.09288 D63 -1.04093 0.00018 -0.01669 0.02594 0.01013 -1.03080 D64 -3.07096 0.00012 -0.01586 0.02480 0.01009 -3.06087 D65 -1.04816 0.00003 -0.01430 0.02541 0.01216 -1.03600 D66 3.11214 0.00012 -0.01776 0.02917 0.01137 3.12351 D67 1.08211 0.00006 -0.01693 0.02803 0.01133 1.09344 D68 -3.06480 0.00005 -0.01203 0.02206 0.01096 -3.05384 D69 1.09550 0.00014 -0.01549 0.02582 0.01017 1.10567 D70 -0.93453 0.00008 -0.01466 0.02468 0.01012 -0.92441 D71 0.60869 0.00045 0.12115 0.01730 0.13807 0.74677 D72 2.74777 0.00014 0.10407 0.01991 0.12505 2.87282 D73 -1.49222 -0.00007 0.11930 0.01831 0.13914 -1.35307 D74 0.00285 0.00025 0.02622 -0.02372 0.00244 0.00529 D75 2.12910 0.00031 0.03931 -0.03281 0.00648 2.13558 D76 -1.95861 0.00030 0.04072 -0.03566 0.00566 -1.95295 D77 -2.98081 -0.00014 0.01382 -0.00624 0.00661 -2.97420 D78 -0.85456 -0.00007 0.02691 -0.01533 0.01064 -0.84391 D79 1.34091 -0.00008 0.02833 -0.01819 0.00983 1.35074 D80 -0.51135 -0.00112 -0.23290 -0.01361 -0.24605 -0.75740 D81 1.62519 -0.00033 -0.24043 -0.02006 -0.25902 1.36616 D82 -2.65352 -0.00054 -0.22376 -0.01898 -0.24213 -2.89565 D83 -2.66025 -0.00087 -0.22539 -0.01415 -0.24039 -2.90063 D84 -0.52371 -0.00007 -0.23292 -0.02060 -0.25336 -0.77707 D85 1.48077 -0.00029 -0.21624 -0.01952 -0.23647 1.24430 D86 1.59177 -0.00084 -0.23288 -0.01420 -0.24883 1.34294 D87 -2.55489 -0.00004 -0.24040 -0.02065 -0.26180 -2.81669 D88 -0.55040 -0.00026 -0.22373 -0.01957 -0.24491 -0.79531 D89 0.72575 0.00134 0.20668 0.01918 0.22619 0.95194 D90 2.86055 0.00093 0.19278 0.02603 0.21925 3.07979 D91 -1.41142 0.00067 0.20859 0.02349 0.23206 -1.17936 D92 -1.40721 0.00057 0.21149 0.02836 0.23944 -1.16777 D93 0.72758 0.00015 0.19759 0.03520 0.23250 0.96009 D94 2.73880 -0.00011 0.21341 0.03266 0.24531 2.98411 D95 2.86831 0.00069 0.19464 0.02495 0.22004 3.08836 D96 -1.28008 0.00028 0.18074 0.03179 0.21310 -1.06698 D97 0.73114 0.00002 0.19655 0.02925 0.22591 0.95705 D98 -0.93158 -0.00069 -0.04411 -0.02588 -0.07077 -1.00235 D99 1.18705 -0.00059 -0.05519 -0.01923 -0.07446 1.11260 D100 -3.05701 -0.00056 -0.05349 -0.01863 -0.07230 -3.12931 D101 -3.06538 -0.00002 -0.03411 -0.02852 -0.06330 -3.12868 D102 -0.94674 0.00007 -0.04520 -0.02186 -0.06698 -1.01373 D103 1.09238 0.00011 -0.04350 -0.02127 -0.06483 1.02755 D104 1.20753 -0.00023 -0.04806 -0.02850 -0.07687 1.13066 D105 -2.95701 -0.00013 -0.05914 -0.02185 -0.08056 -3.03758 D106 -0.91789 -0.00009 -0.05744 -0.02125 -0.07840 -0.99630 D107 2.62772 0.00024 -0.04553 0.00208 -0.04130 2.58642 D108 0.93002 0.00010 -0.06323 0.01691 -0.04538 0.88465 D109 -1.30075 0.00016 -0.04761 0.00523 -0.04157 -1.34232 D110 0.51228 0.00022 -0.03428 -0.00304 -0.03628 0.47600 D111 -1.18542 0.00009 -0.05197 0.01179 -0.04035 -1.22577 D112 2.86699 0.00014 -0.03636 0.00011 -0.03655 2.83045 D113 -1.53872 0.00015 -0.03796 -0.00127 -0.03805 -1.57677 D114 3.04677 0.00001 -0.05566 0.01356 -0.04213 3.00464 D115 0.81600 0.00006 -0.04004 0.00188 -0.03832 0.77768 Item Value Threshold Converged? Maximum Force 0.004824 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.685981 0.001800 NO RMS Displacement 0.096879 0.001200 NO Predicted change in Energy=-1.343791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732073 -0.619343 0.058072 2 6 0 -0.618979 0.177550 -0.478354 3 6 0 -0.818761 1.526184 -1.191249 4 6 0 -1.693423 2.477443 -0.379177 5 6 0 -2.542091 1.735478 0.674092 6 6 0 -2.950211 0.310857 0.258152 7 1 0 -1.993682 -1.446066 -0.635478 8 1 0 -1.067239 3.234793 0.129923 9 1 0 -1.974234 1.683178 1.623968 10 1 0 -3.534264 0.357894 -0.680880 11 6 0 0.720047 0.272782 -0.445067 12 6 0 1.910094 -0.336166 0.175907 13 6 0 2.689443 0.760789 0.942435 14 6 0 2.819892 2.087720 0.171130 15 6 0 1.467056 2.663713 -0.291374 16 6 0 0.757504 1.634804 -1.159660 17 1 0 1.638238 -1.159857 0.862167 18 1 0 2.176074 0.951958 1.904805 19 1 0 3.330376 2.829337 0.813057 20 1 0 0.844638 2.920421 0.589153 21 1 0 -1.445752 -1.101595 1.014269 22 1 0 -3.620883 -0.119084 1.024462 23 1 0 -3.452092 2.326038 0.889665 24 1 0 -2.356430 3.042681 -1.059846 25 1 0 -1.200588 1.434384 -2.222534 26 1 0 1.194631 1.603984 -2.173186 27 1 0 1.624404 3.605318 -0.847670 28 1 0 3.471517 1.936585 -0.711264 29 1 0 3.697324 0.382000 1.192664 30 1 0 2.558291 -0.781769 -0.606796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470296 0.000000 3 C 2.645416 1.538488 0.000000 4 C 3.127741 2.540428 1.526233 0.000000 5 C 2.565305 2.730133 2.548169 1.542765 0.000000 6 C 1.545692 2.448439 2.849712 2.584530 1.539192 7 H 1.110370 2.133220 3.244008 3.943319 3.483955 8 H 3.911718 3.149234 2.174070 1.106738 2.172385 9 H 2.795045 2.919484 3.047164 2.173085 1.107908 10 H 2.179205 2.927871 2.999889 2.823510 2.172117 11 C 2.657429 1.342820 2.120314 3.269512 3.746136 12 C 3.655059 2.662362 3.575488 4.605415 4.935772 13 C 4.715577 3.647529 4.176833 4.889077 5.328318 14 C 5.297298 3.987030 3.925710 4.563413 5.397028 15 C 4.597282 3.250770 2.707159 3.167180 4.226937 16 C 3.572401 2.117185 1.580319 2.706703 3.776256 17 H 3.506811 2.946300 4.179495 5.086340 5.088564 18 H 4.599242 3.753861 4.345610 4.745175 4.938586 19 H 6.171855 4.929211 4.788611 5.175308 5.975090 20 H 4.410376 3.287109 2.807245 2.752389 3.589044 21 H 1.108539 2.132531 3.487498 3.848706 3.060499 22 H 2.179855 3.370145 3.932959 3.525231 2.173925 23 H 3.510738 3.809725 3.450275 2.173890 1.106045 24 H 3.879431 3.400860 2.163668 1.105615 2.179402 25 H 3.114713 2.227120 1.103525 2.174585 3.206357 26 H 4.299685 2.862926 2.241428 3.510307 4.699720 27 H 5.471204 4.113241 3.226438 3.535472 4.813703 28 H 5.848247 4.458767 4.336508 5.203788 6.174393 29 H 5.636341 4.632987 5.233280 5.993473 6.405553 30 H 4.344612 3.321420 4.131914 5.362028 5.830188 6 7 8 9 10 6 C 0.000000 7 H 2.190959 0.000000 8 H 3.480148 4.832658 0.000000 9 H 2.168236 3.859746 2.337161 0.000000 10 H 1.106847 2.372704 3.875586 3.082596 0.000000 11 C 3.737213 3.217922 3.506924 3.678216 4.261691 12 C 4.903873 4.138803 4.649557 4.611143 5.554893 13 C 5.698805 5.412179 4.570944 4.802621 6.444533 14 C 6.038121 6.025675 4.053056 5.025737 6.640295 15 C 5.034894 5.383809 2.631781 4.058627 5.521025 16 C 4.184516 4.163598 2.748214 3.900425 4.503222 17 H 4.856099 3.938997 5.212364 4.659736 5.607079 18 H 5.422294 5.439708 4.345184 4.223577 6.296558 19 H 6.789435 6.980181 4.468790 5.487271 7.447360 20 H 4.617387 5.349952 1.991229 3.247714 5.230135 21 H 2.197755 1.772160 4.441802 2.899308 3.060313 22 H 1.105387 2.676577 4.309269 2.513764 1.772908 23 H 2.170633 4.322244 2.662812 1.771027 2.519317 24 H 3.090721 4.523331 1.764787 3.032685 2.956179 25 H 3.236865 3.383007 2.965351 3.931412 2.996927 26 H 4.976273 4.672546 3.616614 4.946347 5.112941 27 H 5.744860 6.217077 2.887545 4.770095 6.097986 28 H 6.694875 6.427789 4.795127 5.930744 7.181515 29 H 6.713277 6.250718 5.654105 5.834865 7.470382 30 H 5.682038 4.600280 5.460768 5.621037 6.198673 11 12 13 14 15 11 C 0.000000 12 C 1.473988 0.000000 13 C 2.458015 1.548632 0.000000 14 C 2.843070 2.589011 1.540349 0.000000 15 C 2.509621 3.068210 2.576361 1.541378 0.000000 16 C 1.538554 2.645170 2.985815 2.495912 1.521854 17 H 2.145784 1.106040 2.190972 3.524287 3.997455 18 H 2.846611 2.172349 1.107361 2.170273 2.873328 19 H 3.864281 3.527545 2.169429 1.105740 2.172363 20 H 2.845193 3.451279 2.862188 2.183979 1.108435 21 H 2.951145 3.542660 4.535799 5.392433 4.936263 22 H 4.599646 5.599900 6.371901 6.861614 5.946638 23 H 4.837780 6.029082 6.338079 6.317505 5.070196 24 H 4.185093 5.580943 5.888718 5.405698 3.918318 25 H 2.863136 4.308563 5.059951 4.724483 3.515246 26 H 2.232425 3.129586 3.557040 2.893318 2.176800 27 H 3.476456 4.082233 3.525639 2.184090 1.104918 28 H 3.226405 2.896638 2.174593 1.107282 2.173221 29 H 3.399746 2.178015 1.105405 2.173224 3.518903 30 H 2.125412 1.109660 2.190161 2.984555 3.627896 16 17 18 19 20 16 C 0.000000 17 H 3.560001 0.000000 18 H 3.445224 2.415808 0.000000 19 H 3.455169 4.333522 2.459447 0.000000 20 H 2.172268 4.165694 2.716341 2.497463 0.000000 21 H 4.131366 3.088289 4.257671 6.189032 4.647926 22 H 5.197767 5.363571 5.960440 7.553667 5.419314 23 H 4.732678 6.169577 5.881739 6.801548 4.348044 24 H 3.418870 6.108424 5.805504 5.991081 3.602913 25 H 2.236961 4.929950 5.354392 5.629418 3.781116 26 H 1.104203 4.129040 4.244806 3.870471 3.079937 27 H 2.175265 5.062670 3.862742 2.504097 1.772449 28 H 2.767308 3.927410 3.080824 1.772140 3.091845 29 H 3.968058 2.593527 1.773753 2.503640 3.865957 30 H 3.064035 1.774063 3.075718 3.956284 4.251248 21 22 23 24 25 21 H 0.000000 22 H 2.386760 0.000000 23 H 3.973612 2.454646 0.000000 24 H 4.722956 3.992486 2.348328 0.000000 25 H 4.119246 4.337519 3.943361 2.296613 0.000000 26 H 4.944860 6.031839 5.611991 3.989913 2.401723 27 H 5.920110 6.699931 5.515949 4.025993 3.818872 28 H 6.032208 7.585555 7.116952 5.942216 4.936062 29 H 5.355755 7.337269 7.415203 6.985769 6.063055 30 H 4.331571 6.425134 6.929831 6.243890 4.653076 26 27 28 29 30 26 H 0.000000 27 H 2.438654 0.000000 28 H 2.726179 2.493011 0.000000 29 H 4.368714 4.341629 2.468333 0.000000 30 H 3.163062 4.491848 2.869555 2.426893 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873140 1.553173 0.117512 2 6 0 -0.705818 0.759292 0.528467 3 6 0 -0.800434 -0.717692 0.948599 4 6 0 -1.567560 -1.553826 -0.072080 5 6 0 -2.454793 -0.686809 -0.989263 6 6 0 -2.998221 0.585004 -0.313771 7 1 0 -2.223555 2.197494 0.951167 8 1 0 -0.864576 -2.137588 -0.696504 9 1 0 -1.872216 -0.396072 -1.885665 10 1 0 -3.597147 0.300256 0.572410 11 6 0 0.636768 0.784283 0.531158 12 6 0 1.781498 1.603122 0.093283 13 6 0 2.673300 0.752907 -0.844847 14 6 0 2.904217 -0.687329 -0.349797 15 6 0 1.598087 -1.455401 -0.067073 16 6 0 0.779535 -0.686414 0.959899 17 1 0 1.452861 2.523360 -0.424871 18 1 0 2.201352 0.718862 -1.846024 19 1 0 3.493640 -1.238417 -1.105802 20 1 0 1.021541 -1.579036 -1.005656 21 1 0 -1.609227 2.241327 -0.710529 22 1 0 -3.686890 1.104178 -1.005201 23 1 0 -3.303095 -1.294867 -1.355301 24 1 0 -2.192789 -2.298366 0.454355 25 1 0 -1.212544 -0.868890 1.961057 26 1 0 1.188741 -0.825524 1.976000 27 1 0 1.826245 -2.473848 0.295628 28 1 0 3.519250 -0.664655 0.570689 29 1 0 3.648720 1.256894 -0.973186 30 1 0 2.369055 1.933035 0.974916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7623708 0.6992661 0.5904422 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9394608123 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003400 -0.001002 -0.004023 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.862820976107E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0002 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 -0.000478307 -0.000718321 -0.000123876 2 6 -0.000014939 0.000841197 -0.000547422 3 6 0.000132775 -0.000036528 0.000455854 4 6 0.000366192 -0.000163564 -0.000911439 5 6 -0.000069097 -0.000547979 0.000620624 6 6 -0.000391811 -0.000175174 -0.000036109 7 1 -0.000018215 0.000211798 0.000756594 8 1 0.000080151 0.000452197 0.000212066 9 1 0.000137149 -0.000243819 -0.000220905 10 1 0.000198022 -0.000042267 0.000113044 11 6 0.001869981 0.000482723 0.001653438 12 6 0.000041540 0.002052006 -0.002091618 13 6 -0.001903806 -0.000391266 0.000099241 14 6 0.000056335 -0.000944211 -0.000695614 15 6 -0.000089294 0.000286659 0.000325209 16 6 0.000170923 -0.001104753 -0.000604266 17 1 -0.000035742 -0.000119761 0.000106559 18 1 -0.000004417 0.000012778 -0.000014950 19 1 0.000426802 0.000069444 -0.000123457 20 1 0.000088156 -0.000081823 -0.000137711 21 1 -0.000113441 0.000384016 -0.000028866 22 1 -0.000084691 0.000014606 -0.000417454 23 1 0.000242919 0.000042677 0.000216695 24 1 0.000024357 -0.000062267 -0.000192100 25 1 0.000097053 -0.000119639 0.000173501 26 1 -0.000335500 0.000153662 0.000607831 27 1 -0.000196328 -0.000099087 0.000332411 28 1 -0.000022803 -0.000064131 0.000161562 29 1 -0.000201750 0.000070369 0.000252820 30 1 0.000027786 -0.000159542 0.000058338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091618 RMS 0.000563590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001990940 RMS 0.000262423 Search for a local minimum. Step number 19 out of a maximum of 180 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 18 19 DE= -2.05D-03 DEPred=-1.34D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 2.5227D+00 3.4889D+00 Trust test= 1.52D+00 RLast= 1.16D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00103 0.00194 0.00413 0.00539 0.00827 Eigenvalues --- 0.01029 0.01226 0.02288 0.02439 0.02610 Eigenvalues --- 0.02715 0.02959 0.03129 0.03394 0.03868 Eigenvalues --- 0.03940 0.04071 0.04289 0.04481 0.04577 Eigenvalues --- 0.04980 0.05031 0.05329 0.05480 0.05795 Eigenvalues --- 0.05817 0.05947 0.06793 0.07107 0.07397 Eigenvalues --- 0.07800 0.07851 0.08174 0.08276 0.08589 Eigenvalues --- 0.08823 0.08877 0.08949 0.09021 0.09085 Eigenvalues --- 0.09430 0.09794 0.11063 0.11683 0.11971 Eigenvalues --- 0.12296 0.12391 0.13424 0.15853 0.16959 Eigenvalues --- 0.17825 0.18586 0.18790 0.19900 0.20482 Eigenvalues --- 0.21087 0.21516 0.22024 0.23781 0.24150 Eigenvalues --- 0.25641 0.26471 0.26766 0.26919 0.28287 Eigenvalues --- 0.29265 0.31914 0.33375 0.33774 0.34685 Eigenvalues --- 0.35480 0.37396 0.38118 0.38511 0.40096 Eigenvalues --- 0.42264 0.44085 0.46884 0.48034 0.50474 Eigenvalues --- 0.55224 0.61770 0.64771 0.66766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.33526935D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97692 0.07503 0.34533 -0.42337 0.02610 Iteration 1 RMS(Cart)= 0.02381860 RMS(Int)= 0.00047276 Iteration 2 RMS(Cart)= 0.00059811 RMS(Int)= 0.00017907 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77846 0.00062 -0.00311 0.00547 0.00269 2.78114 R2 2.92093 -0.00043 -0.00160 0.00050 -0.00098 2.91995 R3 2.09830 -0.00063 0.00032 -0.00240 -0.00208 2.09622 R4 2.09483 -0.00022 0.00000 -0.00119 -0.00119 2.09364 R5 2.90732 -0.00064 -0.00103 -0.00012 -0.00099 2.90633 R6 2.53756 0.00028 -0.00197 0.00236 0.00053 2.53809 R7 2.88416 -0.00059 0.00055 -0.00143 -0.00102 2.88314 R8 2.98637 -0.00040 0.00047 -0.00240 -0.00207 2.98430 R9 2.08536 -0.00019 0.00129 -0.00046 0.00083 2.08619 R10 2.91540 0.00068 0.00146 0.00000 0.00121 2.91662 R11 2.09143 0.00045 0.00076 0.00078 0.00154 2.09298 R12 2.08931 0.00007 -0.00005 -0.00004 -0.00008 2.08922 R13 2.90865 -0.00002 0.00052 -0.00121 -0.00078 2.90787 R14 2.09364 -0.00011 -0.00040 -0.00015 -0.00055 2.09309 R15 2.09012 -0.00013 -0.00022 -0.00046 -0.00069 2.08944 R16 2.09164 -0.00020 0.00059 -0.00080 -0.00021 2.09143 R17 2.08888 -0.00024 -0.00026 -0.00151 -0.00177 2.08711 R18 2.78543 -0.00199 -0.00210 -0.00346 -0.00541 2.78002 R19 2.90745 -0.00075 0.00020 -0.00054 -0.00015 2.90729 R20 2.92649 -0.00136 -0.00197 -0.00130 -0.00317 2.92332 R21 2.09011 0.00016 -0.00029 0.00042 0.00014 2.09025 R22 2.09695 0.00004 -0.00063 0.00038 -0.00025 2.09670 R23 2.91084 -0.00059 -0.00071 -0.00038 -0.00129 2.90954 R24 2.09261 -0.00001 0.00038 -0.00031 0.00007 2.09268 R25 2.08891 -0.00015 -0.00032 -0.00073 -0.00105 2.08786 R26 2.91278 -0.00028 -0.00007 0.00197 0.00170 2.91448 R27 2.08955 0.00017 -0.00054 0.00043 -0.00011 2.08943 R28 2.09246 -0.00013 0.00104 -0.00145 -0.00041 2.09205 R29 2.87589 -0.00027 0.00352 0.00000 0.00340 2.87929 R30 2.09464 -0.00018 0.00087 -0.00027 0.00060 2.09524 R31 2.08799 -0.00028 0.00142 -0.00322 -0.00180 2.08619 R32 2.08664 -0.00070 0.00051 -0.00161 -0.00110 2.08554 A1 1.89407 0.00007 0.00056 -0.00328 -0.00257 1.89150 A2 1.93266 0.00014 0.00166 0.00231 0.00377 1.93643 A3 1.93366 0.00002 -0.00085 -0.00010 -0.00101 1.93265 A4 1.92117 -0.00009 0.00153 0.00030 0.00151 1.92268 A5 1.93232 -0.00014 -0.00444 0.00157 -0.00258 1.92974 A6 1.85014 0.00000 0.00161 -0.00064 0.00100 1.85114 A7 2.14821 0.00016 0.00093 0.00158 0.00259 2.15080 A8 1.64969 -0.00009 0.00076 -0.00119 -0.00046 1.64923 A9 1.95436 -0.00004 -0.00040 0.00175 0.00151 1.95587 A10 1.49218 0.00005 -0.00034 0.00100 0.00074 1.49293 A11 1.98783 -0.00004 -0.00094 -0.00160 -0.00261 1.98522 A12 2.11547 -0.00010 0.00061 0.00061 0.00132 2.11679 A13 1.92922 0.00013 0.00035 -0.00041 -0.00017 1.92906 A14 1.94929 -0.00004 0.00035 -0.00115 -0.00090 1.94838 A15 1.95925 -0.00015 -0.00184 -0.00152 -0.00327 1.95598 A16 1.92519 0.00001 -0.00011 0.00159 0.00151 1.92670 A17 1.91212 0.00008 0.00045 0.00016 0.00053 1.91265 A18 1.90318 0.00005 -0.00004 0.00037 0.00041 1.90359 A19 1.91379 0.00007 0.00183 -0.00075 0.00095 1.91474 A20 1.84693 -0.00005 -0.00017 0.00024 0.00007 1.84701 A21 1.98942 0.00020 -0.00189 -0.00287 -0.00505 1.98437 A22 1.90295 -0.00002 -0.00040 0.00011 -0.00004 1.90292 A23 1.90590 -0.00011 0.00232 -0.00064 0.00160 1.90750 A24 1.90064 -0.00005 0.00080 -0.00053 0.00027 1.90091 A25 1.90573 -0.00006 -0.00057 0.00320 0.00280 1.90853 A26 1.85438 0.00004 -0.00017 0.00101 0.00079 1.85518 A27 1.96386 -0.00044 -0.00266 -0.00577 -0.00823 1.95564 A28 1.90880 0.00010 -0.00107 0.00217 0.00118 1.90999 A29 1.91115 0.00011 0.00165 0.00140 0.00283 1.91398 A30 1.90693 0.00020 -0.00021 0.00186 0.00149 1.90842 A31 1.91085 0.00017 0.00177 0.00149 0.00327 1.91412 A32 1.85930 -0.00014 0.00074 -0.00089 -0.00012 1.85918 A33 1.64641 -0.00011 0.00005 -0.00043 -0.00039 1.64602 A34 2.14330 0.00035 -0.00297 0.00064 -0.00216 2.14114 A35 1.89885 -0.00011 -0.01224 -0.00235 -0.01383 1.88502 A36 1.95047 -0.00011 0.00415 -0.00221 0.00183 1.95230 A37 1.91809 0.00016 0.00340 0.00426 0.00723 1.92532 A38 1.92207 -0.00010 0.00166 -0.00101 0.00022 1.92229 A39 1.91730 0.00008 0.00290 0.00265 0.00540 1.92269 A40 1.85685 0.00008 0.00052 -0.00116 -0.00026 1.85659 A41 1.98774 0.00016 -0.01805 0.00038 -0.01710 1.97064 A42 1.89562 0.00015 0.00210 0.00187 0.00387 1.89949 A43 1.90516 -0.00020 0.00550 -0.00042 0.00491 1.91007 A44 1.90257 0.00008 0.00402 0.00042 0.00424 1.90681 A45 1.90851 -0.00014 0.00631 -0.00051 0.00566 1.91416 A46 1.85993 -0.00005 0.00115 -0.00188 -0.00065 1.85928 A47 1.97995 -0.00040 -0.01133 -0.00089 -0.01206 1.96789 A48 1.90305 0.00010 0.00203 0.00331 0.00534 1.90839 A49 1.90847 0.00006 0.00379 -0.00232 0.00145 1.90992 A50 1.90579 0.00005 0.00424 0.00096 0.00511 1.91090 A51 1.90540 0.00037 0.00175 0.00118 0.00295 1.90835 A52 1.85719 -0.00017 0.00010 -0.00234 -0.00222 1.85497 A53 1.90473 -0.00036 -0.00279 -0.00004 -0.00268 1.90205 A54 1.91880 0.00006 0.00010 -0.00043 -0.00029 1.91851 A55 1.92254 0.00020 0.00101 0.00246 0.00333 1.92587 A56 1.92624 0.00012 0.00172 -0.00270 -0.00102 1.92522 A57 1.93403 0.00011 0.00015 0.00208 0.00219 1.93622 A58 1.85725 -0.00012 -0.00010 -0.00139 -0.00146 1.85579 A59 1.49488 0.00014 -0.00056 0.00064 0.00013 1.49501 A60 2.12107 -0.00012 0.00074 -0.00183 -0.00108 2.11998 A61 1.95476 -0.00003 0.00031 0.00091 0.00116 1.95591 A62 1.92290 -0.00011 -0.00029 -0.00267 -0.00275 1.92015 A63 1.99462 0.00005 0.00068 0.00249 0.00310 1.99771 A64 1.93691 0.00008 -0.00077 0.00059 -0.00023 1.93668 A65 3.79790 0.00007 0.00170 0.00039 0.00213 3.80003 A66 3.78972 0.00024 -0.00292 0.00022 -0.00256 3.78716 A67 3.00358 -0.00004 0.00086 -0.00714 -0.00615 2.99743 A68 2.97949 0.00012 -0.00446 0.00346 -0.00082 2.97867 D1 -0.36087 0.00000 -0.01167 0.02522 0.01390 -0.34696 D2 1.74964 0.00002 -0.00844 0.02491 0.01644 1.76608 D3 -2.48580 0.00012 -0.00594 0.02549 0.01940 -2.46640 D4 -0.59479 -0.00004 0.00855 -0.02654 -0.01821 -0.61299 D5 1.52783 0.00000 0.00566 -0.02650 -0.02097 1.50686 D6 -2.72405 -0.00004 0.00688 -0.02553 -0.01881 -2.74286 D7 -2.71237 -0.00020 0.00526 -0.02748 -0.02214 -2.73451 D8 -0.58976 -0.00016 0.00237 -0.02745 -0.02490 -0.61466 D9 1.44155 -0.00020 0.00359 -0.02648 -0.02274 1.41881 D10 1.53097 -0.00006 0.00499 -0.02782 -0.02274 1.50823 D11 -2.62961 -0.00002 0.00210 -0.02779 -0.02549 -2.65510 D12 -0.59829 -0.00006 0.00332 -0.02682 -0.02334 -0.62164 D13 -0.47756 -0.00012 -0.01127 0.02844 0.01738 -0.46019 D14 1.84591 -0.00002 -0.00556 0.02626 0.02074 1.86665 D15 -2.53916 0.00002 -0.00383 0.02558 0.02164 -2.51752 D16 0.39272 0.00046 0.00584 0.03976 0.04514 0.43786 D17 2.19746 0.00002 0.01494 0.03733 0.05177 2.24923 D18 -2.35104 -0.00021 0.01437 0.03276 0.04614 -2.30490 D19 3.05801 0.00046 0.01465 0.02974 0.04480 3.10281 D20 -1.42043 0.00002 0.02375 0.02731 0.05142 -1.36901 D21 0.31425 -0.00021 0.02318 0.02274 0.04579 0.36004 D22 -1.43829 0.00049 0.01426 0.03242 0.04711 -1.39119 D23 0.36645 0.00005 0.02335 0.02998 0.05373 0.42017 D24 2.10113 -0.00018 0.02279 0.02541 0.04810 2.14923 D25 0.88103 0.00011 -0.00111 -0.01057 -0.01167 0.86935 D26 3.00887 0.00002 -0.00060 -0.00919 -0.00967 2.99920 D27 -1.32396 -0.00001 -0.00044 -0.01016 -0.01057 -1.33454 D28 -2.12255 0.00015 -0.00197 -0.00343 -0.00552 -2.12807 D29 0.00529 0.00006 -0.00146 -0.00205 -0.00352 0.00177 D30 1.95564 0.00003 -0.00129 -0.00302 -0.00442 1.95122 D31 -0.00543 -0.00006 0.00147 0.00211 0.00362 -0.00181 D32 0.88261 0.00032 0.03029 0.00974 0.04039 0.92300 D33 2.88883 -0.00001 0.02796 0.00622 0.03440 2.92323 D34 -1.46525 -0.00006 0.03592 0.00449 0.04059 -1.42466 D35 -0.34304 -0.00002 0.01731 -0.00229 0.01488 -0.32815 D36 1.78324 -0.00006 0.01591 -0.00173 0.01423 1.79747 D37 -2.47362 -0.00007 0.01590 -0.00043 0.01551 -2.45811 D38 -2.05981 -0.00001 0.01762 -0.00504 0.01226 -2.04755 D39 0.06647 -0.00005 0.01622 -0.00447 0.01161 0.07808 D40 2.09280 -0.00006 0.01621 -0.00317 0.01289 2.10568 D41 1.89345 0.00000 0.01600 -0.00337 0.01246 1.90591 D42 -2.26346 -0.00004 0.01460 -0.00281 0.01181 -2.25165 D43 -0.23713 -0.00004 0.01459 -0.00151 0.01309 -0.22405 D44 -0.00462 -0.00005 0.00128 0.00179 0.00307 -0.00154 D45 -1.94272 0.00001 0.00182 0.00482 0.00641 -1.93631 D46 1.99312 0.00006 0.00185 0.00484 0.00660 1.99972 D47 1.96809 -0.00009 0.00075 0.00458 0.00556 1.97364 D48 0.02998 -0.00002 0.00130 0.00761 0.00889 0.03888 D49 -2.31736 0.00002 0.00132 0.00763 0.00908 -2.30828 D50 -1.99340 -0.00003 0.00238 0.00321 0.00567 -1.98773 D51 2.35168 0.00003 0.00293 0.00625 0.00901 2.36069 D52 0.00434 0.00008 0.00295 0.00626 0.00920 0.01353 D53 -0.54593 -0.00024 -0.01995 -0.00235 -0.02217 -0.56810 D54 1.58168 -0.00019 -0.02052 -0.00493 -0.02529 1.55639 D55 -2.68230 -0.00022 -0.01966 -0.00402 -0.02348 -2.70579 D56 -2.68471 -0.00019 -0.01853 -0.00362 -0.02219 -2.70690 D57 -0.55710 -0.00014 -0.01910 -0.00619 -0.02531 -0.58241 D58 1.46211 -0.00016 -0.01825 -0.00529 -0.02351 1.43860 D59 1.58370 -0.00020 -0.01931 -0.00370 -0.02304 1.56067 D60 -2.57188 -0.00015 -0.01988 -0.00627 -0.02615 -2.59803 D61 -0.55267 -0.00017 -0.01903 -0.00537 -0.02435 -0.57702 D62 1.09288 0.00013 0.00651 0.01830 0.02520 1.11808 D63 -1.03080 0.00014 0.00987 0.01808 0.02812 -1.00268 D64 -3.06087 0.00010 0.00811 0.01725 0.02556 -3.03532 D65 -1.03600 0.00006 0.00772 0.02052 0.02848 -1.00752 D66 3.12351 0.00008 0.01108 0.02029 0.03140 -3.12827 D67 1.09344 0.00003 0.00932 0.01946 0.02883 1.12227 D68 -3.05384 0.00007 0.00779 0.01787 0.02585 -3.02799 D69 1.10567 0.00009 0.01115 0.01764 0.02877 1.13444 D70 -0.92441 0.00004 0.00938 0.01681 0.02621 -0.89820 D71 0.74677 0.00026 0.03224 0.00835 0.04071 0.78748 D72 2.87282 0.00000 0.02864 0.00405 0.03283 2.90565 D73 -1.35307 0.00013 0.03411 0.00397 0.03834 -1.31474 D74 0.00529 0.00006 -0.00145 -0.00205 -0.00352 0.00177 D75 2.13558 -0.00004 -0.00088 -0.00414 -0.00502 2.13056 D76 -1.95295 0.00002 -0.00166 -0.00360 -0.00518 -1.95813 D77 -2.97420 -0.00006 0.00301 -0.00552 -0.00270 -2.97691 D78 -0.84391 -0.00015 0.00358 -0.00761 -0.00420 -0.84811 D79 1.35074 -0.00009 0.00280 -0.00706 -0.00436 1.34638 D80 -0.75740 -0.00048 -0.05793 -0.00402 -0.06186 -0.81926 D81 1.36616 -0.00017 -0.06336 -0.00187 -0.06502 1.30114 D82 -2.89565 -0.00026 -0.05777 -0.00331 -0.06096 -2.95661 D83 -2.90063 -0.00022 -0.05615 0.00092 -0.05531 -2.95594 D84 -0.77707 0.00010 -0.06158 0.00307 -0.05847 -0.83554 D85 1.24430 0.00001 -0.05598 0.00163 -0.05441 1.18989 D86 1.34294 -0.00030 -0.05951 0.00135 -0.05833 1.28460 D87 -2.81669 0.00001 -0.06494 0.00350 -0.06149 -2.87818 D88 -0.79531 -0.00008 -0.05935 0.00206 -0.05744 -0.85275 D89 0.95194 0.00053 0.05485 -0.00009 0.05485 1.00679 D90 3.07979 0.00039 0.05407 0.00294 0.05708 3.13687 D91 -1.17936 0.00028 0.05749 0.00070 0.05823 -1.12114 D92 -1.16777 0.00018 0.06134 -0.00305 0.05830 -1.10947 D93 0.96009 0.00004 0.06056 -0.00002 0.06053 1.02062 D94 2.98411 -0.00007 0.06398 -0.00226 0.06168 3.04580 D95 3.08836 0.00027 0.05417 -0.00075 0.05349 -3.14133 D96 -1.06698 0.00014 0.05338 0.00228 0.05573 -1.01125 D97 0.95705 0.00002 0.05681 0.00004 0.05688 1.01393 D98 -1.00235 -0.00011 -0.01755 0.00115 -0.01647 -1.01882 D99 1.11260 -0.00014 -0.01710 -0.00248 -0.01959 1.09301 D100 -3.12931 -0.00014 -0.01657 -0.00297 -0.01957 3.13431 D101 -3.12868 0.00000 -0.01561 -0.00319 -0.01881 3.13569 D102 -1.01373 -0.00004 -0.01517 -0.00682 -0.02194 -1.03567 D103 1.02755 -0.00004 -0.01464 -0.00731 -0.02191 1.00564 D104 1.13066 -0.00003 -0.01907 -0.00158 -0.02067 1.10999 D105 -3.03758 -0.00007 -0.01863 -0.00521 -0.02380 -3.06137 D106 -0.99630 -0.00006 -0.01809 -0.00570 -0.02377 -1.02007 D107 2.58642 0.00000 -0.01211 -0.00033 -0.01221 2.57421 D108 0.88465 -0.00005 -0.01161 0.00148 -0.01006 0.87458 D109 -1.34232 -0.00010 -0.01170 -0.00020 -0.01184 -1.35417 D110 0.47600 0.00007 -0.01156 0.00193 -0.00951 0.46649 D111 -1.22577 0.00002 -0.01106 0.00373 -0.00736 -1.23313 D112 2.83045 -0.00002 -0.01115 0.00205 -0.00914 2.82130 D113 -1.57677 0.00008 -0.01262 0.00404 -0.00843 -1.58519 D114 3.00464 0.00003 -0.01212 0.00584 -0.00627 2.99837 D115 0.77768 -0.00001 -0.01221 0.00417 -0.00806 0.76962 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.169902 0.001800 NO RMS Displacement 0.024019 0.001200 NO Predicted change in Energy=-2.521022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723991 -0.617200 0.068705 2 6 0 -0.615448 0.178293 -0.482906 3 6 0 -0.818147 1.526355 -1.194927 4 6 0 -1.693048 2.477159 -0.383593 5 6 0 -2.523100 1.733047 0.683842 6 6 0 -2.942037 0.313549 0.262697 7 1 0 -1.986969 -1.454724 -0.609437 8 1 0 -1.069600 3.245671 0.113780 9 1 0 -1.934689 1.670798 1.620171 10 1 0 -3.519107 0.366202 -0.680212 11 6 0 0.724081 0.272916 -0.457795 12 6 0 1.917319 -0.333884 0.152276 13 6 0 2.652117 0.762765 0.958816 14 6 0 2.815069 2.076842 0.173186 15 6 0 1.467439 2.663284 -0.294363 16 6 0 0.756964 1.637113 -1.168277 17 1 0 1.656152 -1.181855 0.812747 18 1 0 2.086166 0.961639 1.889662 19 1 0 3.340832 2.817608 0.803558 20 1 0 0.841707 2.919518 0.584349 21 1 0 -1.432212 -1.082066 1.031111 22 1 0 -3.619816 -0.114789 1.022274 23 1 0 -3.425444 2.325464 0.923319 24 1 0 -2.368320 3.029811 -1.062466 25 1 0 -1.202102 1.431386 -2.225606 26 1 0 1.191441 1.613772 -2.182507 27 1 0 1.629630 3.606033 -0.845416 28 1 0 3.463784 1.901869 -0.706671 29 1 0 3.644665 0.388848 1.268216 30 1 0 2.585492 -0.743410 -0.633144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471717 0.000000 3 C 2.648046 1.537963 0.000000 4 C 3.127394 2.540840 1.525694 0.000000 5 C 2.557465 2.723544 2.545458 1.543408 0.000000 6 C 1.545173 2.446882 2.847187 2.580480 1.538780 7 H 1.109270 2.136311 3.255115 3.949317 3.481651 8 H 3.918167 3.157704 2.175314 1.107555 2.173860 9 H 2.772431 2.896705 3.031882 2.173403 1.107616 10 H 2.179541 2.916415 2.984304 2.806888 2.172773 11 C 2.657549 1.343101 2.119656 3.272110 3.738917 12 C 3.653271 2.660956 3.571865 4.606936 4.926670 13 C 4.674069 3.618998 4.155046 4.860212 5.272563 14 C 5.279379 3.975348 3.921100 4.559975 5.373547 15 C 4.591146 3.247945 2.706940 3.167219 4.212674 16 C 3.573120 2.116932 1.579225 2.706282 3.768072 17 H 3.506822 2.947691 4.181783 5.102622 5.097000 18 H 4.508427 3.679868 4.274182 4.663362 4.826428 19 H 6.163631 4.926776 4.791491 5.183163 5.964588 20 H 4.399667 3.282780 2.803898 2.749104 3.569249 21 H 1.107908 2.132570 3.483702 3.838946 3.038995 22 H 2.180794 3.373083 3.931752 3.522370 2.175274 23 H 3.504936 3.805770 3.453048 2.175369 1.105682 24 H 3.872389 3.396999 2.163553 1.105570 2.180630 25 H 3.119765 2.225176 1.103966 2.174323 3.209505 26 H 4.306383 2.866024 2.240848 3.507393 4.693399 27 H 5.469743 4.113537 3.230918 3.539467 4.805401 28 H 5.818928 4.434063 4.326007 5.198870 6.148561 29 H 5.592265 4.610784 5.222805 5.964955 6.339534 30 H 4.368085 3.334385 4.129430 5.360993 5.827950 6 7 8 9 10 6 C 0.000000 7 H 2.190790 0.000000 8 H 3.482175 4.843380 0.000000 9 H 2.167858 3.839632 2.344743 0.000000 10 H 1.106735 2.380804 3.862882 3.082875 0.000000 11 C 3.736466 3.218311 3.518702 3.652543 4.250037 12 C 4.903539 4.132790 4.662229 4.583822 5.544176 13 C 5.655169 5.375667 4.553030 4.722362 6.397475 14 C 6.021751 6.011990 4.057135 4.981851 6.616371 15 C 5.027429 5.384254 2.634828 4.028020 5.503736 16 C 4.181162 4.171442 2.750903 3.875767 4.487562 17 H 4.866428 3.920381 5.246071 4.656576 5.604348 18 H 5.324459 5.354880 4.281287 4.091798 6.194989 19 H 6.785078 6.973869 4.484522 5.460142 7.434362 20 H 4.605568 5.344205 1.995220 3.215681 5.209150 21 H 2.194942 1.771447 4.438727 2.859674 3.062881 22 H 1.104451 2.669100 4.315281 2.526945 1.771991 23 H 2.172074 4.325318 2.655586 1.771028 2.533534 24 H 3.076247 4.523464 1.765453 3.038337 2.926644 25 H 3.235519 3.399654 2.963430 3.922244 2.981840 26 H 4.975464 4.689617 3.612248 4.923038 5.099273 27 H 5.741821 6.224688 2.887172 4.746433 6.085499 28 H 6.670605 6.402099 4.799011 5.883119 7.149807 29 H 6.663436 6.216079 5.631914 5.735543 7.424050 30 H 5.698532 4.627519 5.461718 5.598023 6.204804 11 12 13 14 15 11 C 0.000000 12 C 1.471125 0.000000 13 C 2.442143 1.546956 0.000000 14 C 2.832758 2.572545 1.539664 0.000000 15 C 2.508615 3.063477 2.566299 1.542279 0.000000 16 C 1.538473 2.641043 2.980035 2.495732 1.523656 17 H 2.144619 1.106112 2.189710 3.517276 4.005796 18 H 2.800031 2.173798 1.107396 2.172848 2.836968 19 H 3.861846 3.518872 2.172743 1.105681 2.176890 20 H 2.846823 3.453730 2.840667 2.184791 1.108752 21 H 2.949986 3.542807 4.482228 5.362288 4.918588 22 H 4.605470 5.609345 6.333345 6.850688 5.944020 23 H 4.831044 6.017620 6.275351 6.290350 5.053432 24 H 4.186770 5.581822 5.867697 5.413179 3.929041 25 H 2.859614 4.301312 5.044066 4.723186 3.517630 26 H 2.234044 3.125935 3.567309 2.898256 2.177783 27 H 3.475621 4.074444 3.519219 2.186605 1.103966 28 H 3.197092 2.850953 2.174903 1.107066 2.176038 29 H 3.394461 2.179768 1.104850 2.176383 3.514972 30 H 2.128031 1.109528 2.192564 2.942226 3.601441 16 17 18 19 20 16 C 0.000000 17 H 3.560838 0.000000 18 H 3.402063 2.437053 0.000000 19 H 3.458045 4.339808 2.489665 0.000000 20 H 2.173348 4.187690 2.661919 2.510790 0.000000 21 H 4.125982 3.097681 4.158464 6.167754 4.624173 22 H 5.198449 5.386869 5.871055 7.556282 5.413315 23 H 4.726641 6.175445 5.759486 6.785207 4.321618 24 H 3.423186 6.119716 5.730170 6.010116 3.609492 25 H 2.235668 4.922421 5.288554 5.633445 3.779886 26 H 1.103620 4.123473 4.219997 3.871135 3.079412 27 H 2.177713 5.066959 3.831697 2.503786 1.770975 28 H 2.758632 3.884008 3.085905 1.770448 3.094774 29 H 3.979130 2.574635 1.772908 2.491404 3.837778 30 H 3.049060 1.773840 3.085623 3.913502 4.235577 21 22 23 24 25 21 H 0.000000 22 H 2.391927 0.000000 23 H 3.949159 2.449980 0.000000 24 H 4.708174 3.975033 2.357321 0.000000 25 H 4.120267 4.334134 3.957064 2.295195 0.000000 26 H 4.947569 6.033799 5.609660 3.991435 2.400869 27 H 5.905464 6.699960 5.506547 4.045089 3.827888 28 H 5.991204 7.565285 7.092091 5.950821 4.929403 29 H 5.290982 7.286070 7.338656 6.968698 6.065050 30 H 4.361924 6.453016 6.926176 6.241936 4.648822 26 27 28 29 30 26 H 0.000000 27 H 2.439042 0.000000 28 H 2.724818 2.507497 0.000000 29 H 4.407520 4.344892 2.494419 0.000000 30 H 3.146460 4.458294 2.788243 2.453370 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865055 1.553605 0.112226 2 6 0 -0.701875 0.757000 0.534581 3 6 0 -0.798509 -0.720236 0.951433 4 6 0 -1.567743 -1.554375 -0.068486 5 6 0 -2.438115 -0.679295 -0.995199 6 6 0 -2.990832 0.584315 -0.312821 7 1 0 -2.215984 2.209996 0.934711 8 1 0 -0.867842 -2.150479 -0.686124 9 1 0 -1.837938 -0.378282 -1.876103 10 1 0 -3.580712 0.292258 0.576901 11 6 0 0.640984 0.781081 0.542967 12 6 0 1.787960 1.596742 0.114770 13 6 0 2.634554 0.753047 -0.867336 14 6 0 2.897443 -0.675727 -0.357377 15 6 0 1.597923 -1.455214 -0.070550 16 6 0 0.780412 -0.692014 0.964211 17 1 0 1.466207 2.537156 -0.370597 18 1 0 2.108412 0.702394 -1.840442 19 1 0 3.500408 -1.225689 -1.103370 20 1 0 1.016267 -1.577437 -1.006535 21 1 0 -1.595629 2.228009 -0.724464 22 1 0 -3.687909 1.101107 -0.996066 23 1 0 -3.278742 -1.283078 -1.384202 24 1 0 -2.205221 -2.288277 0.458103 25 1 0 -1.211113 -0.870219 1.964351 26 1 0 1.189532 -0.840532 1.978382 27 1 0 1.831887 -2.473918 0.284759 28 1 0 3.509211 -0.631087 0.564221 29 1 0 3.596105 1.263428 -1.056086 30 1 0 2.400176 1.891077 0.992044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7590451 0.7034955 0.5948145 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4028354697 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001144 -0.000717 -0.000060 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.840653200288E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0002 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 -0.000031620 -0.000229231 -0.000574700 2 6 -0.000043685 -0.000100463 0.000015227 3 6 -0.000294603 0.000006487 -0.000012465 4 6 0.000268139 0.000167552 -0.000173087 5 6 -0.000231504 0.000161558 0.000281238 6 6 -0.000273456 0.000016345 -0.000168452 7 1 0.000048900 0.000028322 0.000405713 8 1 -0.000165613 0.000112173 -0.000019007 9 1 0.000109449 -0.000123325 -0.000011785 10 1 0.000084480 -0.000050301 0.000096891 11 6 -0.000325446 0.000365947 -0.000429142 12 6 0.000390833 0.000150095 0.000049742 13 6 -0.000129825 -0.000201221 -0.000044544 14 6 -0.000191854 0.000100073 -0.000131667 15 6 -0.000109659 -0.000044482 0.000158649 16 6 0.000711094 -0.000074219 -0.000248985 17 1 -0.000037117 -0.000382953 0.000049722 18 1 0.000129331 0.000009213 -0.000011974 19 1 -0.000024674 0.000007156 -0.000078870 20 1 0.000237691 -0.000075322 -0.000253654 21 1 0.000141202 0.000050955 0.000182102 22 1 -0.000196275 -0.000116694 -0.000113799 23 1 0.000199298 0.000090279 0.000131285 24 1 -0.000013912 -0.000073532 -0.000102754 25 1 0.000110563 -0.000001455 0.000206064 26 1 -0.000218290 0.000068072 0.000491053 27 1 -0.000026966 -0.000036179 0.000023110 28 1 -0.000023127 0.000046250 0.000091091 29 1 -0.000032627 0.000068417 0.000078892 30 1 -0.000060727 0.000060484 0.000114107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711094 RMS 0.000193339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538656 RMS 0.000089455 Search for a local minimum. Step number 20 out of a maximum of 180 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 19 20 DE= -2.22D-04 DEPred=-2.52D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 4.2426D+00 1.0315D+00 Trust test= 8.79D-01 RLast= 3.44D-01 DXMaxT set to 2.52D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00146 0.00188 0.00373 0.00539 0.00830 Eigenvalues --- 0.01010 0.01227 0.02305 0.02456 0.02603 Eigenvalues --- 0.02743 0.03000 0.03137 0.03413 0.03881 Eigenvalues --- 0.03979 0.04125 0.04313 0.04571 0.04646 Eigenvalues --- 0.04993 0.05050 0.05333 0.05490 0.05804 Eigenvalues --- 0.05838 0.05972 0.06644 0.07069 0.07349 Eigenvalues --- 0.07784 0.07818 0.08140 0.08223 0.08480 Eigenvalues --- 0.08766 0.08807 0.08872 0.08955 0.09004 Eigenvalues --- 0.09400 0.09769 0.10995 0.11641 0.11945 Eigenvalues --- 0.12225 0.12332 0.13300 0.15760 0.16799 Eigenvalues --- 0.17902 0.18463 0.18810 0.19882 0.20480 Eigenvalues --- 0.21098 0.21509 0.21987 0.23832 0.24132 Eigenvalues --- 0.25822 0.26483 0.26745 0.26892 0.28519 Eigenvalues --- 0.29228 0.31902 0.33648 0.33782 0.34452 Eigenvalues --- 0.35485 0.37314 0.38098 0.38553 0.40002 Eigenvalues --- 0.42382 0.44197 0.46883 0.48144 0.50470 Eigenvalues --- 0.55272 0.61689 0.64693 0.66521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.76704215D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32259 -0.25024 0.06395 -0.08354 -0.05276 Iteration 1 RMS(Cart)= 0.00933029 RMS(Int)= 0.00014450 Iteration 2 RMS(Cart)= 0.00010286 RMS(Int)= 0.00012388 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78114 0.00007 -0.00002 0.00073 0.00049 2.78163 R2 2.91995 0.00024 -0.00015 0.00083 0.00058 2.92053 R3 2.09622 -0.00028 -0.00143 -0.00030 -0.00173 2.09449 R4 2.09364 0.00017 0.00072 0.00075 0.00147 2.09511 R5 2.90633 0.00003 -0.00057 0.00113 0.00038 2.90671 R6 2.53809 0.00006 -0.00003 0.00012 0.00009 2.53818 R7 2.88314 -0.00001 -0.00025 0.00017 0.00006 2.88321 R8 2.98430 0.00023 -0.00053 0.00140 0.00086 2.98516 R9 2.08619 -0.00023 0.00098 -0.00075 0.00024 2.08643 R10 2.91662 0.00027 0.00109 0.00008 0.00128 2.91790 R11 2.09298 -0.00002 0.00144 -0.00095 0.00049 2.09347 R12 2.08922 0.00003 -0.00048 0.00071 0.00023 2.08945 R13 2.90787 0.00036 0.00019 0.00134 0.00147 2.90934 R14 2.09309 0.00006 -0.00069 0.00058 -0.00012 2.09298 R15 2.08944 -0.00009 -0.00063 -0.00024 -0.00087 2.08857 R16 2.09143 -0.00013 0.00048 -0.00078 -0.00030 2.09113 R17 2.08711 0.00009 -0.00122 0.00114 -0.00008 2.08703 R18 2.78002 0.00035 -0.00051 0.00132 0.00108 2.78110 R19 2.90729 -0.00017 0.00035 -0.00058 -0.00005 2.90724 R20 2.92332 -0.00005 -0.00017 0.00000 0.00000 2.92332 R21 2.09025 0.00033 0.00094 0.00022 0.00116 2.09141 R22 2.09670 -0.00014 -0.00040 -0.00052 -0.00092 2.09578 R23 2.90954 0.00011 -0.00009 0.00060 0.00052 2.91007 R24 2.09268 -0.00007 0.00000 -0.00016 -0.00016 2.09252 R25 2.08786 -0.00003 0.00000 -0.00016 -0.00016 2.08771 R26 2.91448 -0.00024 -0.00076 -0.00040 -0.00126 2.91322 R27 2.08943 -0.00005 0.00021 -0.00027 -0.00006 2.08938 R28 2.09205 -0.00009 0.00009 -0.00038 -0.00029 2.09176 R29 2.87929 -0.00022 0.00051 -0.00022 0.00011 2.87940 R30 2.09524 -0.00035 0.00078 -0.00132 -0.00054 2.09470 R31 2.08619 -0.00005 -0.00024 0.00021 -0.00003 2.08616 R32 2.08554 -0.00054 -0.00078 -0.00078 -0.00156 2.08398 A1 1.89150 0.00000 -0.00058 -0.00054 -0.00126 1.89024 A2 1.93643 0.00005 0.00267 0.00151 0.00425 1.94068 A3 1.93265 -0.00006 -0.00190 -0.00112 -0.00306 1.92959 A4 1.92268 -0.00001 0.00156 0.00083 0.00252 1.92520 A5 1.92974 0.00004 -0.00274 0.00078 -0.00202 1.92772 A6 1.85114 -0.00002 0.00107 -0.00143 -0.00039 1.85075 A7 2.15080 0.00006 0.00033 -0.00002 0.00011 2.15091 A8 1.64923 -0.00007 0.00025 -0.00071 -0.00034 1.64889 A9 1.95587 0.00005 0.00157 0.00127 0.00284 1.95871 A10 1.49293 -0.00001 0.00013 0.00000 0.00012 1.49305 A11 1.98522 -0.00003 -0.00223 -0.00040 -0.00269 1.98253 A12 2.11679 -0.00002 0.00125 0.00051 0.00173 2.11852 A13 1.92906 0.00001 -0.00029 -0.00048 -0.00071 1.92835 A14 1.94838 -0.00001 -0.00054 -0.00074 -0.00129 1.94709 A15 1.95598 -0.00003 -0.00150 -0.00038 -0.00195 1.95403 A16 1.92670 0.00005 0.00088 0.00151 0.00240 1.92910 A17 1.91265 -0.00001 0.00040 -0.00101 -0.00058 1.91207 A18 1.90359 -0.00002 -0.00007 0.00073 0.00064 1.90423 A19 1.91474 0.00003 0.00051 -0.00053 0.00004 1.91478 A20 1.84701 -0.00002 -0.00014 -0.00031 -0.00045 1.84655 A21 1.98437 -0.00002 -0.00335 -0.00083 -0.00434 1.98003 A22 1.90292 0.00001 -0.00020 0.00027 0.00005 1.90296 A23 1.90750 -0.00005 0.00149 -0.00042 0.00118 1.90868 A24 1.90091 -0.00002 0.00074 -0.00077 0.00001 1.90092 A25 1.90853 0.00009 0.00142 0.00178 0.00324 1.91177 A26 1.85518 -0.00002 0.00012 0.00003 0.00012 1.85530 A27 1.95564 -0.00011 -0.00488 -0.00020 -0.00536 1.95027 A28 1.90999 -0.00001 0.00065 -0.00039 0.00026 1.91024 A29 1.91398 0.00003 0.00206 -0.00028 0.00193 1.91592 A30 1.90842 0.00009 -0.00010 0.00069 0.00061 1.90903 A31 1.91412 0.00008 0.00251 0.00093 0.00358 1.91769 A32 1.85918 -0.00008 0.00003 -0.00077 -0.00079 1.85839 A33 1.64602 0.00013 -0.00039 0.00114 0.00059 1.64661 A34 2.14114 -0.00005 0.00146 -0.00159 0.00013 2.14127 A35 1.88502 -0.00007 -0.00096 0.00010 -0.00049 1.88453 A36 1.95230 0.00003 -0.00091 0.00104 0.00006 1.95236 A37 1.92532 0.00003 0.00195 -0.00175 0.00004 1.92536 A38 1.92229 0.00006 -0.00015 0.00203 0.00182 1.92411 A39 1.92269 -0.00001 0.00093 -0.00103 -0.00033 1.92237 A40 1.85659 -0.00004 -0.00081 -0.00043 -0.00109 1.85550 A41 1.97064 -0.00005 -0.00047 -0.00077 -0.00041 1.97023 A42 1.89949 0.00007 -0.00033 0.00066 0.00014 1.89963 A43 1.91007 0.00005 0.00060 0.00076 0.00106 1.91113 A44 1.90681 -0.00001 0.00059 -0.00036 -0.00001 1.90680 A45 1.91416 0.00000 0.00030 0.00013 0.00017 1.91433 A46 1.85928 -0.00006 -0.00073 -0.00039 -0.00098 1.85830 A47 1.96789 0.00006 -0.00061 -0.00018 -0.00043 1.96746 A48 1.90839 0.00003 0.00022 0.00047 0.00055 1.90894 A49 1.90992 -0.00002 0.00031 0.00005 0.00028 1.91020 A50 1.91090 -0.00006 0.00163 -0.00085 0.00063 1.91153 A51 1.90835 0.00001 0.00015 0.00004 0.00013 1.90848 A52 1.85497 -0.00001 -0.00179 0.00051 -0.00121 1.85375 A53 1.90205 0.00003 -0.00091 0.00008 -0.00063 1.90143 A54 1.91851 -0.00004 0.00058 -0.00092 -0.00037 1.91813 A55 1.92587 0.00000 0.00102 0.00001 0.00095 1.92682 A56 1.92522 0.00002 0.00049 0.00048 0.00095 1.92617 A57 1.93622 -0.00002 -0.00026 0.00006 -0.00030 1.93592 A58 1.85579 0.00000 -0.00088 0.00027 -0.00058 1.85522 A59 1.49501 -0.00005 0.00005 -0.00043 -0.00038 1.49463 A60 2.11998 -0.00003 -0.00086 -0.00009 -0.00105 2.11893 A61 1.95591 0.00003 0.00098 -0.00035 0.00067 1.95659 A62 1.92015 0.00007 -0.00273 0.00143 -0.00123 1.91892 A63 1.99771 0.00001 0.00341 -0.00060 0.00282 2.00053 A64 1.93668 -0.00003 -0.00042 0.00000 -0.00045 1.93624 A65 3.80003 -0.00001 0.00058 -0.00073 -0.00023 3.79980 A66 3.78716 0.00008 0.00107 -0.00045 0.00072 3.78789 A67 2.99743 0.00002 -0.00248 -0.00067 -0.00319 2.99423 A68 2.97867 -0.00004 -0.00177 -0.00168 -0.00346 2.97521 D1 -0.34696 0.00004 0.01689 0.00385 0.02056 -0.32640 D2 1.76608 0.00006 0.02007 0.00545 0.02551 1.79158 D3 -2.46640 0.00002 0.02188 0.00392 0.02575 -2.44064 D4 -0.61299 -0.00003 -0.01871 -0.00330 -0.02184 -0.63484 D5 1.50686 0.00002 -0.02165 -0.00283 -0.02443 1.48243 D6 -2.74286 -0.00007 -0.02008 -0.00415 -0.02413 -2.76698 D7 -2.73451 -0.00008 -0.02256 -0.00532 -0.02783 -2.76234 D8 -0.61466 -0.00004 -0.02550 -0.00485 -0.03041 -0.64507 D9 1.41881 -0.00012 -0.02393 -0.00617 -0.03011 1.38870 D10 1.50823 -0.00007 -0.02318 -0.00454 -0.02766 1.48057 D11 -2.65510 -0.00003 -0.02613 -0.00407 -0.03025 -2.68535 D12 -0.62164 -0.00011 -0.02455 -0.00539 -0.02994 -0.65158 D13 -0.46019 0.00005 0.02088 0.00554 0.02625 -0.43394 D14 1.86665 0.00007 0.02289 0.00677 0.02952 1.89617 D15 -2.51752 0.00003 0.02344 0.00504 0.02841 -2.48911 D16 0.43786 -0.00005 0.02122 0.00679 0.02857 0.46644 D17 2.24923 0.00003 0.02020 0.01038 0.03084 2.28006 D18 -2.30490 -0.00003 0.01760 0.01028 0.02799 -2.27691 D19 3.10281 0.00004 0.01985 0.00707 0.02717 3.12998 D20 -1.36901 0.00012 0.01884 0.01066 0.02944 -1.33957 D21 0.36004 0.00005 0.01623 0.01056 0.02659 0.38663 D22 -1.39119 -0.00001 0.02322 0.00575 0.02926 -1.36193 D23 0.42017 0.00007 0.02221 0.00933 0.03153 0.45170 D24 2.14923 0.00001 0.01960 0.00924 0.02868 2.17791 D25 0.86935 0.00004 -0.00681 -0.00252 -0.00929 0.86007 D26 2.99920 0.00002 -0.00515 -0.00175 -0.00689 2.99231 D27 -1.33454 0.00000 -0.00590 -0.00260 -0.00849 -1.34302 D28 -2.12807 0.00002 -0.00433 -0.00185 -0.00610 -2.13417 D29 0.00177 0.00000 -0.00268 -0.00108 -0.00369 -0.00192 D30 1.95122 -0.00002 -0.00342 -0.00193 -0.00530 1.94593 D31 -0.00181 0.00000 0.00275 0.00111 0.00379 0.00198 D32 0.92300 -0.00001 0.00240 0.00257 0.00503 0.92803 D33 2.92323 0.00003 0.00109 0.00526 0.00630 2.92953 D34 -1.42466 0.00001 -0.00008 0.00551 0.00529 -1.41937 D35 -0.32815 0.00001 -0.00084 0.00105 0.00030 -0.32785 D36 1.79747 0.00000 -0.00134 0.00279 0.00147 1.79894 D37 -2.45811 0.00000 -0.00076 0.00269 0.00196 -2.45614 D38 -2.04755 0.00000 -0.00266 -0.00006 -0.00265 -2.05020 D39 0.07808 -0.00001 -0.00316 0.00167 -0.00148 0.07659 D40 2.10568 -0.00001 -0.00258 0.00157 -0.00099 2.10470 D41 1.90591 0.00002 -0.00281 0.00114 -0.00162 1.90428 D42 -2.25165 0.00001 -0.00331 0.00287 -0.00045 -2.25211 D43 -0.22405 0.00001 -0.00273 0.00278 0.00004 -0.22400 D44 -0.00154 0.00000 0.00234 0.00095 0.00322 0.00168 D45 -1.93631 -0.00005 0.00567 -0.00046 0.00507 -1.93124 D46 1.99972 -0.00001 0.00615 0.00008 0.00619 2.00591 D47 1.97364 0.00005 0.00448 0.00254 0.00697 1.98061 D48 0.03888 0.00000 0.00782 0.00113 0.00881 0.04769 D49 -2.30828 0.00004 0.00830 0.00168 0.00994 -2.29834 D50 -1.98773 0.00003 0.00475 0.00144 0.00619 -1.98154 D51 2.36069 -0.00002 0.00809 0.00003 0.00804 2.36872 D52 0.01353 0.00003 0.00857 0.00058 0.00916 0.02269 D53 -0.56810 -0.00004 -0.00304 -0.00104 -0.00411 -0.57221 D54 1.55639 -0.00007 -0.00453 -0.00241 -0.00699 1.54940 D55 -2.70579 -0.00011 -0.00367 -0.00246 -0.00617 -2.71195 D56 -2.70690 -0.00008 -0.00311 -0.00321 -0.00630 -2.71320 D57 -0.58241 -0.00010 -0.00459 -0.00458 -0.00918 -0.59159 D58 1.43860 -0.00014 -0.00374 -0.00463 -0.00835 1.43024 D59 1.56067 -0.00005 -0.00318 -0.00296 -0.00614 1.55453 D60 -2.59803 -0.00008 -0.00467 -0.00433 -0.00902 -2.60705 D61 -0.57702 -0.00012 -0.00381 -0.00438 -0.00819 -0.58521 D62 1.11808 0.00001 0.01347 0.00257 0.01590 1.13398 D63 -1.00268 0.00003 0.01600 0.00272 0.01868 -0.98400 D64 -3.03532 0.00003 0.01459 0.00273 0.01723 -3.01808 D65 -1.00752 0.00002 0.01546 0.00336 0.01875 -0.98877 D66 -3.12827 0.00004 0.01798 0.00350 0.02153 -3.10675 D67 1.12227 0.00004 0.01658 0.00351 0.02008 1.14235 D68 -3.02799 0.00000 0.01413 0.00277 0.01681 -3.01118 D69 1.13444 0.00002 0.01666 0.00292 0.01959 1.15403 D70 -0.89820 0.00001 0.01525 0.00293 0.01814 -0.88005 D71 0.78748 0.00001 -0.00082 0.00128 0.00030 0.78778 D72 2.90565 0.00005 -0.00222 0.00453 0.00228 2.90793 D73 -1.31474 0.00004 -0.00252 0.00351 0.00098 -1.31375 D74 0.00177 0.00000 -0.00268 -0.00108 -0.00369 -0.00192 D75 2.13056 -0.00004 -0.00398 -0.00114 -0.00513 2.12543 D76 -1.95813 -0.00001 -0.00412 -0.00044 -0.00456 -1.96268 D77 -2.97691 0.00005 -0.00090 0.00060 -0.00023 -2.97713 D78 -0.84811 0.00001 -0.00220 0.00054 -0.00167 -0.84978 D79 1.34638 0.00004 -0.00234 0.00124 -0.00109 1.34529 D80 -0.81926 0.00002 0.00300 -0.00261 0.00040 -0.81886 D81 1.30114 0.00002 0.00319 -0.00312 0.00021 1.30135 D82 -2.95661 0.00001 0.00250 -0.00280 -0.00030 -2.95691 D83 -2.95594 -0.00001 0.00481 -0.00521 -0.00048 -2.95642 D84 -0.83554 -0.00001 0.00500 -0.00572 -0.00067 -0.83621 D85 1.18989 -0.00001 0.00431 -0.00540 -0.00118 1.18871 D86 1.28460 0.00001 0.00532 -0.00529 -0.00005 1.28456 D87 -2.87818 0.00001 0.00552 -0.00580 -0.00024 -2.87842 D88 -0.85275 0.00001 0.00482 -0.00548 -0.00075 -0.85350 D89 1.00679 0.00003 -0.00020 0.00143 0.00138 1.00817 D90 3.13687 0.00001 0.00164 0.00056 0.00229 3.13916 D91 -1.12114 0.00000 -0.00020 0.00147 0.00130 -1.11983 D92 -1.10947 -0.00001 0.00011 0.00137 0.00149 -1.10798 D93 1.02062 -0.00004 0.00195 0.00050 0.00239 1.02301 D94 3.04580 -0.00005 0.00011 0.00141 0.00141 3.04720 D95 -3.14133 0.00006 0.00046 0.00197 0.00258 -3.13876 D96 -1.01125 0.00004 0.00230 0.00110 0.00348 -1.00777 D97 1.01393 0.00003 0.00046 0.00201 0.00250 1.01643 D98 -1.01882 0.00000 -0.00367 0.00075 -0.00305 -1.02187 D99 1.09301 0.00002 -0.00328 0.00082 -0.00251 1.09049 D100 3.13431 0.00000 -0.00340 0.00061 -0.00288 3.13143 D101 3.13569 -0.00003 -0.00472 0.00087 -0.00392 3.13178 D102 -1.03567 -0.00001 -0.00433 0.00095 -0.00338 -1.03904 D103 1.00564 -0.00003 -0.00445 0.00074 -0.00374 1.00190 D104 1.10999 0.00002 -0.00359 0.00071 -0.00289 1.10710 D105 -3.06137 0.00004 -0.00320 0.00079 -0.00235 -3.06372 D106 -1.02007 0.00002 -0.00332 0.00058 -0.00271 -1.02278 D107 2.57421 -0.00001 0.00145 -0.00048 0.00105 2.57526 D108 0.87458 0.00002 0.00360 -0.00085 0.00281 0.87739 D109 -1.35417 -0.00002 0.00154 -0.00116 0.00039 -1.35378 D110 0.46649 0.00001 0.00101 0.00030 0.00132 0.46781 D111 -1.23313 0.00004 0.00316 -0.00007 0.00308 -1.23005 D112 2.82130 -0.00001 0.00109 -0.00037 0.00066 2.82197 D113 -1.58519 0.00001 0.00195 -0.00037 0.00163 -1.58357 D114 2.99837 0.00004 0.00410 -0.00074 0.00339 3.00176 D115 0.76962 -0.00001 0.00203 -0.00105 0.00097 0.77059 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.058967 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-1.920603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721265 -0.613687 0.080830 2 6 0 -0.614627 0.178620 -0.479813 3 6 0 -0.819079 1.526529 -1.192056 4 6 0 -1.696090 2.478748 -0.384605 5 6 0 -2.526737 1.733751 0.682729 6 6 0 -2.944206 0.315259 0.253966 7 1 0 -1.976927 -1.467341 -0.578233 8 1 0 -1.076203 3.250858 0.112224 9 1 0 -1.936904 1.667187 1.617792 10 1 0 -3.503589 0.369496 -0.699271 11 6 0 0.725116 0.272281 -0.460846 12 6 0 1.919836 -0.336232 0.145983 13 6 0 2.654672 0.758610 0.954937 14 6 0 2.814891 2.075309 0.172598 15 6 0 1.465981 2.661729 -0.289043 16 6 0 0.756427 1.638564 -1.167317 17 1 0 1.659928 -1.188190 0.802835 18 1 0 2.089893 0.954189 1.887092 19 1 0 3.342819 2.814549 0.802899 20 1 0 0.842076 2.912270 0.592245 21 1 0 -1.429357 -1.055410 1.054921 22 1 0 -3.636753 -0.113830 0.999609 23 1 0 -3.427367 2.326539 0.925601 24 1 0 -2.371508 3.027799 -1.066444 25 1 0 -1.202691 1.427991 -2.222662 26 1 0 1.189622 1.621670 -2.181325 27 1 0 1.624503 3.607808 -0.835401 28 1 0 3.461219 1.903579 -0.709459 29 1 0 3.647896 0.385517 1.262860 30 1 0 2.587254 -0.742152 -0.641259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471978 0.000000 3 C 2.648529 1.538164 0.000000 4 C 3.127366 2.543465 1.525728 0.000000 5 C 2.553730 2.725087 2.544378 1.544084 0.000000 6 C 1.545479 2.446230 2.841535 2.578032 1.539557 7 H 1.108355 2.138863 3.268126 3.960805 3.484150 8 H 3.918138 3.162626 2.177285 1.107814 2.175118 9 H 2.758830 2.892091 3.027303 2.173986 1.107555 10 H 2.179883 2.903566 2.964483 2.795534 2.173788 11 C 2.657655 1.343147 2.119515 3.276667 3.744090 12 C 3.652237 2.660863 3.572377 4.613085 4.934059 13 C 4.668628 3.617072 4.155265 4.866454 5.279394 14 C 5.274072 3.972992 3.920355 4.563134 5.376792 15 C 4.585160 3.245174 2.706587 3.168802 4.212753 16 C 3.573438 2.117519 1.579678 2.708022 3.769734 17 H 3.504826 2.947364 4.182674 5.110704 5.106890 18 H 4.499527 3.676707 4.274441 4.671033 4.834407 19 H 6.157852 4.924922 4.791684 5.187825 5.969444 20 H 4.389150 3.277824 2.804183 2.753990 3.570154 21 H 1.108685 2.131202 3.476745 3.825395 3.020296 22 H 2.182454 3.377493 3.928544 3.521885 2.178555 23 H 3.502764 3.807919 3.453644 2.176495 1.105223 24 H 3.872916 3.398322 2.163245 1.105691 2.181344 25 H 3.121449 2.223572 1.104091 2.173933 3.207473 26 H 4.311313 2.869294 2.241111 3.505726 4.693260 27 H 5.463942 4.110897 3.229554 3.536147 4.801001 28 H 5.815438 4.431787 4.323889 5.199440 6.150012 29 H 5.587798 4.609643 5.223254 5.971091 6.346682 30 H 4.370497 3.335555 4.129575 5.365360 5.834033 6 7 8 9 10 6 C 0.000000 7 H 2.192224 0.000000 8 H 3.482423 4.852776 0.000000 9 H 2.168499 3.827453 2.348522 0.000000 10 H 1.106576 2.391509 3.853956 3.083389 0.000000 11 C 3.738546 3.215758 3.527759 3.654155 4.236537 12 C 4.908666 4.121730 4.673822 4.588502 5.534080 13 C 5.659979 5.362572 4.565183 4.727310 6.388427 14 C 6.022591 6.006300 4.065240 4.983444 6.602511 15 C 5.024991 5.383908 2.640225 4.025514 5.488101 16 C 4.179218 4.179102 2.755948 3.874491 4.469602 17 H 4.874389 3.900255 5.260086 4.664176 5.598626 18 H 5.330806 5.336728 4.295232 4.098291 6.190169 19 H 6.787818 6.967195 4.493902 5.464062 7.423484 20 H 4.603784 5.338332 2.006204 3.213208 5.197934 21 H 2.194318 1.771076 4.422368 2.826121 3.067570 22 H 1.104410 2.660188 4.320300 2.538436 1.771307 23 H 2.174807 4.331145 2.654038 1.770693 2.544806 24 H 3.070723 4.538759 1.765454 3.040603 2.912559 25 H 3.225637 3.418557 2.964884 3.917317 2.955548 26 H 4.972513 4.705202 3.612282 4.920419 5.078449 27 H 5.735914 6.228449 2.884306 4.740020 6.066509 28 H 6.669364 6.399512 4.804011 5.883171 7.131764 29 H 6.669229 6.201720 5.643692 5.740962 7.415790 30 H 5.702332 4.621863 5.471086 5.601449 6.191728 11 12 13 14 15 11 C 0.000000 12 C 1.471694 0.000000 13 C 2.442160 1.546956 0.000000 14 C 2.831841 2.572424 1.539941 0.000000 15 C 2.507561 3.063169 2.565606 1.541610 0.000000 16 C 1.538444 2.641608 2.980203 2.494673 1.523712 17 H 2.145632 1.106724 2.191503 3.518745 4.006456 18 H 2.800077 2.173837 1.107312 2.173022 2.835582 19 H 3.861677 3.519069 2.173372 1.105650 2.176743 20 H 2.844683 3.451592 2.838186 2.183714 1.108466 21 H 2.949927 3.544076 4.469895 5.347293 4.899627 22 H 4.616049 5.626172 6.351785 6.862943 5.949978 23 H 4.835838 6.024179 6.280960 6.292529 5.052976 24 H 4.189118 5.585904 5.873473 5.416752 3.932516 25 H 2.855889 4.298038 5.042267 4.721998 3.518921 26 H 2.235322 3.127771 3.567545 2.896247 2.176885 27 H 3.474900 4.075020 3.519159 2.186696 1.103948 28 H 3.195184 2.850333 2.175243 1.106913 2.175434 29 H 3.395088 2.180488 1.104766 2.176686 3.514299 30 H 2.128187 1.109039 2.191957 2.941474 3.601071 16 17 18 19 20 16 C 0.000000 17 H 3.562071 0.000000 18 H 3.402340 2.439318 0.000000 19 H 3.457472 4.342125 2.491233 0.000000 20 H 2.173872 4.186527 2.658526 2.511502 0.000000 21 H 4.119889 3.102396 4.137163 6.149290 4.595211 22 H 5.202545 5.408123 5.892602 7.571560 5.420621 23 H 4.728398 6.184574 5.766105 6.788861 4.322308 24 H 3.424052 6.125459 5.738235 6.016100 3.618248 25 H 2.235227 4.918600 5.287313 5.633669 3.782573 26 H 1.102794 4.125738 4.219957 3.868438 3.078819 27 H 2.177532 5.068202 3.830176 2.503177 1.770350 28 H 2.756041 3.884677 3.086090 1.769495 3.093833 29 H 3.979507 2.576857 1.772125 2.490950 3.834949 30 H 3.049011 1.773215 3.085045 3.912364 4.233436 21 22 23 24 25 21 H 0.000000 22 H 2.400464 0.000000 23 H 3.930184 2.450453 0.000000 24 H 4.696854 3.967272 2.361112 0.000000 25 H 4.118399 4.322603 3.958299 2.293984 0.000000 26 H 4.949656 6.035245 5.609493 3.987707 2.400496 27 H 5.885999 6.700646 5.501288 4.044490 3.830029 28 H 5.982172 7.574434 7.092597 5.950799 4.926258 29 H 5.281856 7.306487 7.344430 6.974277 6.063316 30 H 4.371307 6.467263 6.931636 6.243607 4.644786 26 27 28 29 30 26 H 0.000000 27 H 2.438314 0.000000 28 H 2.721399 2.508741 0.000000 29 H 4.408355 4.345109 2.495877 0.000000 30 H 3.148465 4.459454 2.787177 2.454031 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858633 1.556416 0.100350 2 6 0 -0.699105 0.758819 0.531686 3 6 0 -0.800082 -0.718165 0.949147 4 6 0 -1.573511 -1.553442 -0.066710 5 6 0 -2.443392 -0.676151 -0.992919 6 6 0 -2.991950 0.586261 -0.303254 7 1 0 -2.201589 2.233904 0.907717 8 1 0 -0.878322 -2.154941 -0.684903 9 1 0 -1.842108 -0.372435 -1.872061 10 1 0 -3.564364 0.293331 0.597327 11 6 0 0.643803 0.780053 0.545555 12 6 0 1.793352 1.594555 0.120107 13 6 0 2.637742 0.751264 -0.864239 14 6 0 2.895769 -0.679986 -0.357915 15 6 0 1.593773 -1.455807 -0.076014 16 6 0 0.779362 -0.694543 0.962692 17 1 0 1.473953 2.538709 -0.360931 18 1 0 2.111885 0.704940 -1.837619 19 1 0 3.499306 -1.229631 -1.103633 20 1 0 1.012755 -1.570934 -1.012956 21 1 0 -1.585986 2.209913 -0.752755 22 1 0 -3.703480 1.100893 -0.973030 23 1 0 -3.283564 -1.277964 -1.384647 24 1 0 -2.212618 -2.283103 0.464033 25 1 0 -1.212389 -0.863583 1.962988 26 1 0 1.188037 -0.849929 1.975112 27 1 0 1.822729 -2.477451 0.274020 28 1 0 3.505978 -0.640082 0.564749 29 1 0 3.600872 1.258719 -1.052333 30 1 0 2.406125 1.883997 0.998002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7609294 0.7033303 0.5944251 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4092073099 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000168 0.000872 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.838121477693E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0002 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 -0.000032568 -0.000085440 -0.000005288 2 6 -0.000074118 0.000036132 -0.000000317 3 6 -0.000063101 0.000060596 -0.000079826 4 6 0.000196172 0.000076807 0.000147342 5 6 -0.000119353 -0.000069262 -0.000155232 6 6 0.000019860 0.000207806 -0.000012086 7 1 -0.000004602 0.000009408 0.000099326 8 1 -0.000208342 -0.000173862 -0.000155342 9 1 0.000043303 -0.000073555 0.000027844 10 1 0.000001332 -0.000041593 0.000072294 11 6 -0.000075222 0.000206811 -0.000064688 12 6 0.000051909 0.000154355 0.000049073 13 6 -0.000171501 -0.000141970 -0.000015350 14 6 0.000145133 -0.000065258 0.000035192 15 6 -0.000303837 0.000132767 0.000058843 16 6 0.000166934 -0.000081252 0.000006827 17 1 0.000032625 -0.000004364 -0.000040596 18 1 0.000074485 0.000030638 0.000010615 19 1 -0.000062951 -0.000005576 0.000010946 20 1 0.000102392 -0.000076761 -0.000183812 21 1 0.000034744 -0.000003727 -0.000028976 22 1 0.000041720 0.000030730 -0.000060524 23 1 0.000082501 0.000018522 0.000029468 24 1 -0.000000498 -0.000077770 -0.000019094 25 1 0.000100579 0.000084336 0.000154426 26 1 -0.000099678 -0.000087617 0.000187376 27 1 0.000027455 -0.000017486 0.000001480 28 1 0.000041058 -0.000035204 0.000011781 29 1 -0.000012259 0.000008924 -0.000006845 30 1 0.000065829 -0.000017135 -0.000074856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303837 RMS 0.000094612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307423 RMS 0.000047124 Search for a local minimum. Step number 21 out of a maximum of 180 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 19 20 21 DE= -2.53D-05 DEPred=-1.92D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.2426D+00 4.5916D-01 Trust test= 1.32D+00 RLast= 1.53D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00122 0.00189 0.00401 0.00539 0.00812 Eigenvalues --- 0.00994 0.01231 0.02304 0.02438 0.02551 Eigenvalues --- 0.02755 0.03002 0.03137 0.03421 0.03877 Eigenvalues --- 0.03980 0.04131 0.04322 0.04570 0.04640 Eigenvalues --- 0.04986 0.05051 0.05332 0.05483 0.05838 Eigenvalues --- 0.05857 0.05955 0.06635 0.07040 0.07323 Eigenvalues --- 0.07776 0.07825 0.08108 0.08203 0.08476 Eigenvalues --- 0.08767 0.08785 0.08860 0.08935 0.08990 Eigenvalues --- 0.09393 0.09766 0.10992 0.11667 0.11933 Eigenvalues --- 0.12220 0.12311 0.13281 0.15769 0.16796 Eigenvalues --- 0.17864 0.18441 0.18799 0.19875 0.20489 Eigenvalues --- 0.21078 0.21509 0.21998 0.23852 0.24143 Eigenvalues --- 0.25912 0.26502 0.26773 0.26959 0.28605 Eigenvalues --- 0.29253 0.31853 0.33679 0.33808 0.34369 Eigenvalues --- 0.35481 0.37214 0.38004 0.38671 0.40033 Eigenvalues --- 0.42357 0.43813 0.47029 0.48138 0.50449 Eigenvalues --- 0.54970 0.61832 0.64635 0.66259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.06781926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16049 -0.12870 -0.14141 0.05152 0.05810 Iteration 1 RMS(Cart)= 0.00258359 RMS(Int)= 0.00015009 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00015005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78163 0.00000 0.00034 -0.00023 0.00009 2.78173 R2 2.92053 0.00001 -0.00025 0.00032 0.00006 2.92059 R3 2.09449 -0.00007 -0.00015 -0.00019 -0.00034 2.09415 R4 2.09511 -0.00001 -0.00022 0.00040 0.00018 2.09529 R5 2.90671 -0.00005 -0.00011 0.00022 0.00005 2.90676 R6 2.53818 0.00000 0.00017 -0.00009 0.00015 2.53833 R7 2.88321 -0.00015 -0.00019 -0.00012 -0.00033 2.88288 R8 2.98516 -0.00002 -0.00014 0.00013 -0.00010 2.98506 R9 2.08643 -0.00019 -0.00018 -0.00023 -0.00041 2.08602 R10 2.91790 -0.00007 0.00008 -0.00013 -0.00011 2.91778 R11 2.09347 -0.00031 -0.00016 -0.00045 -0.00060 2.09286 R12 2.08945 -0.00003 0.00016 -0.00023 -0.00007 2.08938 R13 2.90934 -0.00017 -0.00008 -0.00048 -0.00058 2.90876 R14 2.09298 0.00005 0.00012 0.00007 0.00019 2.09317 R15 2.08857 -0.00005 -0.00004 -0.00026 -0.00030 2.08827 R16 2.09113 -0.00006 -0.00025 -0.00003 -0.00028 2.09085 R17 2.08703 -0.00008 0.00013 -0.00050 -0.00036 2.08667 R18 2.78110 0.00006 -0.00027 0.00006 0.00005 2.78115 R19 2.90724 -0.00016 0.00004 -0.00056 -0.00033 2.90691 R20 2.92332 -0.00014 -0.00019 -0.00022 -0.00021 2.92311 R21 2.09141 -0.00003 0.00005 -0.00009 -0.00004 2.09136 R22 2.09578 0.00010 -0.00001 0.00031 0.00031 2.09609 R23 2.91007 -0.00007 0.00004 0.00013 0.00011 2.91018 R24 2.09252 -0.00002 -0.00004 0.00000 -0.00004 2.09248 R25 2.08771 -0.00002 -0.00004 0.00000 -0.00004 2.08767 R26 2.91322 0.00011 -0.00014 0.00089 0.00058 2.91380 R27 2.08938 -0.00003 -0.00002 -0.00006 -0.00008 2.08930 R28 2.09176 0.00002 -0.00011 0.00024 0.00013 2.09189 R29 2.87940 -0.00010 0.00005 -0.00019 -0.00034 2.87905 R30 2.09470 -0.00022 -0.00022 -0.00032 -0.00053 2.09416 R31 2.08616 -0.00001 -0.00017 0.00012 -0.00005 2.08611 R32 2.08398 -0.00021 -0.00024 -0.00033 -0.00058 2.08340 A1 1.89024 -0.00006 -0.00020 0.00000 -0.00003 1.89021 A2 1.94068 0.00005 0.00041 0.00066 0.00092 1.94160 A3 1.92959 -0.00002 -0.00017 -0.00064 -0.00081 1.92879 A4 1.92520 -0.00001 0.00010 0.00032 0.00033 1.92553 A5 1.92772 0.00005 0.00010 -0.00007 0.00010 1.92783 A6 1.85075 -0.00001 -0.00025 -0.00028 -0.00051 1.85024 A7 2.15091 0.00004 0.00006 0.00053 0.00053 2.15144 A8 1.64889 -0.00004 -0.00006 -0.00014 -0.00013 1.64876 A9 1.95871 -0.00001 0.00015 0.00021 0.00046 1.95917 A10 1.49305 0.00000 0.00011 -0.00014 -0.00001 1.49304 A11 1.98253 0.00001 -0.00016 0.00024 0.00001 1.98254 A12 2.11852 0.00002 0.00005 0.00026 0.00033 2.11885 A13 1.92835 0.00000 0.00005 -0.00023 -0.00019 1.92816 A14 1.94709 -0.00001 -0.00021 -0.00025 -0.00051 1.94658 A15 1.95403 0.00001 -0.00010 0.00022 0.00024 1.95427 A16 1.92910 0.00000 0.00009 0.00016 0.00020 1.92930 A17 1.91207 -0.00001 -0.00010 -0.00015 -0.00028 1.91179 A18 1.90423 -0.00001 0.00011 0.00005 0.00018 1.90440 A19 1.91478 0.00000 0.00001 -0.00024 -0.00033 1.91445 A20 1.84655 0.00001 0.00000 -0.00005 -0.00003 1.84653 A21 1.98003 0.00004 -0.00006 -0.00001 -0.00011 1.97992 A22 1.90296 0.00000 0.00007 -0.00005 0.00009 1.90305 A23 1.90868 -0.00002 -0.00011 0.00011 -0.00003 1.90865 A24 1.90092 -0.00004 -0.00023 -0.00015 -0.00035 1.90057 A25 1.91177 0.00002 0.00027 0.00016 0.00045 1.91222 A26 1.85530 0.00001 0.00004 -0.00008 -0.00005 1.85525 A27 1.95027 0.00001 -0.00037 0.00019 -0.00006 1.95021 A28 1.91024 -0.00001 -0.00007 0.00023 0.00018 1.91042 A29 1.91592 0.00000 0.00001 0.00000 -0.00008 1.91583 A30 1.90903 0.00002 0.00035 0.00010 0.00041 1.90944 A31 1.91769 0.00000 0.00025 -0.00023 0.00000 1.91769 A32 1.85839 -0.00001 -0.00017 -0.00032 -0.00046 1.85793 A33 1.64661 0.00003 -0.00005 0.00023 0.00005 1.64667 A34 2.14127 -0.00001 -0.00015 -0.00051 -0.00039 2.14089 A35 1.88453 0.00001 -0.00043 0.00024 0.00037 1.88490 A36 1.95236 0.00000 0.00008 0.00009 0.00004 1.95240 A37 1.92536 0.00001 -0.00002 -0.00005 -0.00036 1.92501 A38 1.92411 -0.00002 0.00047 -0.00007 0.00033 1.92444 A39 1.92237 0.00000 -0.00020 0.00015 -0.00035 1.92201 A40 1.85550 0.00000 0.00008 -0.00036 -0.00005 1.85545 A41 1.97023 -0.00001 0.00056 -0.00033 0.00125 1.97148 A42 1.89963 0.00004 -0.00006 0.00040 0.00009 1.89972 A43 1.91113 0.00001 -0.00008 0.00023 -0.00022 1.91090 A44 1.90680 0.00000 -0.00031 0.00019 -0.00036 1.90644 A45 1.91433 -0.00002 -0.00022 -0.00005 -0.00062 1.91371 A46 1.85830 -0.00002 0.00004 -0.00044 -0.00022 1.85809 A47 1.96746 0.00000 0.00046 0.00036 0.00137 1.96883 A48 1.90894 0.00001 0.00034 -0.00044 -0.00030 1.90864 A49 1.91020 -0.00003 -0.00041 -0.00003 -0.00058 1.90963 A50 1.91153 -0.00002 -0.00026 -0.00010 -0.00057 1.91095 A51 1.90848 0.00003 -0.00028 0.00022 -0.00017 1.90831 A52 1.85375 0.00001 0.00011 -0.00002 0.00018 1.85394 A53 1.90143 -0.00002 0.00012 0.00016 0.00053 1.90196 A54 1.91813 0.00002 -0.00026 0.00029 0.00003 1.91817 A55 1.92682 -0.00001 -0.00003 -0.00023 -0.00041 1.92641 A56 1.92617 -0.00002 -0.00019 -0.00003 -0.00026 1.92591 A57 1.93592 0.00002 0.00032 -0.00032 -0.00012 1.93581 A58 1.85522 0.00001 0.00003 0.00013 0.00020 1.85542 A59 1.49463 0.00001 -0.00001 0.00006 0.00009 1.49472 A60 2.11893 -0.00003 -0.00022 -0.00010 -0.00038 2.11855 A61 1.95659 0.00000 0.00008 -0.00004 0.00003 1.95661 A62 1.91892 0.00002 0.00000 -0.00009 0.00007 1.91900 A63 2.00053 -0.00003 0.00003 -0.00028 -0.00029 2.00025 A64 1.93624 0.00003 0.00009 0.00032 0.00036 1.93660 A65 3.79980 0.00001 0.00000 0.00039 0.00039 3.80019 A66 3.78789 0.00002 -0.00020 -0.00028 -0.00033 3.78755 A67 2.99423 -0.00002 -0.00054 -0.00116 -0.00164 2.99259 A68 2.97521 0.00000 0.00012 0.00092 0.00111 2.97632 D1 -0.32640 0.00000 0.00223 0.00027 0.00255 -0.32385 D2 1.79158 -0.00001 0.00249 0.00108 0.00350 1.79509 D3 -2.44064 -0.00001 0.00232 0.00075 0.00293 -2.43771 D4 -0.63484 0.00002 -0.00185 0.00052 -0.00142 -0.63626 D5 1.48243 0.00004 -0.00168 0.00093 -0.00082 1.48161 D6 -2.76698 0.00002 -0.00191 0.00068 -0.00132 -2.76830 D7 -2.76234 0.00000 -0.00230 -0.00049 -0.00274 -2.76508 D8 -0.64507 0.00002 -0.00213 -0.00008 -0.00214 -0.64721 D9 1.38870 -0.00001 -0.00236 -0.00033 -0.00264 1.38606 D10 1.48057 -0.00001 -0.00211 -0.00031 -0.00237 1.47820 D11 -2.68535 0.00001 -0.00194 0.00010 -0.00177 -2.68711 D12 -0.65158 -0.00002 -0.00217 -0.00015 -0.00227 -0.65385 D13 -0.43394 0.00000 0.00283 0.00032 0.00308 -0.43086 D14 1.89617 0.00000 0.00286 0.00180 0.00455 1.90072 D15 -2.48911 -0.00002 0.00260 0.00123 0.00366 -2.48545 D16 0.46644 0.00005 0.00215 0.00199 0.00439 0.47082 D17 2.28006 0.00002 0.00298 0.00218 0.00495 2.28501 D18 -2.27691 0.00001 0.00360 0.00176 0.00493 -2.27199 D19 3.12998 0.00007 0.00117 0.00352 0.00523 3.13521 D20 -1.33957 0.00003 0.00199 0.00371 0.00579 -1.33378 D21 0.38663 0.00002 0.00262 0.00329 0.00577 0.39240 D22 -1.36193 0.00003 0.00123 0.00298 0.00474 -1.35718 D23 0.45170 0.00000 0.00205 0.00317 0.00530 0.45701 D24 2.17791 -0.00002 0.00268 0.00276 0.00528 2.18319 D25 0.86007 -0.00003 -0.00106 -0.00189 -0.00290 0.85716 D26 2.99231 -0.00001 -0.00093 -0.00163 -0.00247 2.98984 D27 -1.34302 -0.00003 -0.00112 -0.00195 -0.00304 -1.34606 D28 -2.13417 -0.00001 -0.00052 -0.00073 -0.00126 -2.13543 D29 -0.00192 0.00000 -0.00039 -0.00047 -0.00083 -0.00275 D30 1.94593 -0.00001 -0.00058 -0.00078 -0.00139 1.94453 D31 0.00198 0.00000 0.00040 0.00048 0.00085 0.00282 D32 0.92803 0.00004 -0.00078 0.00217 0.00163 0.92965 D33 2.92953 0.00001 -0.00005 0.00227 0.00232 2.93185 D34 -1.41937 0.00001 0.00032 0.00203 0.00230 -1.41707 D35 -0.32785 0.00002 -0.00063 0.00226 0.00159 -0.32627 D36 1.79894 0.00001 -0.00050 0.00259 0.00212 1.80106 D37 -2.45614 0.00002 -0.00051 0.00253 0.00203 -2.45411 D38 -2.05020 0.00002 -0.00090 0.00217 0.00112 -2.04908 D39 0.07659 0.00002 -0.00077 0.00250 0.00165 0.07824 D40 2.10470 0.00002 -0.00078 0.00244 0.00157 2.10626 D41 1.90428 0.00002 -0.00069 0.00256 0.00181 1.90609 D42 -2.25211 0.00002 -0.00056 0.00289 0.00234 -2.24977 D43 -0.22400 0.00002 -0.00057 0.00283 0.00226 -0.22175 D44 0.00168 0.00000 0.00034 0.00041 0.00072 0.00240 D45 -1.93124 -0.00003 0.00037 0.00049 0.00064 -1.93060 D46 2.00591 -0.00004 0.00038 0.00013 0.00045 2.00637 D47 1.98061 -0.00001 0.00059 0.00062 0.00132 1.98193 D48 0.04769 -0.00004 0.00063 0.00070 0.00124 0.04893 D49 -2.29834 -0.00005 0.00064 0.00034 0.00105 -2.29729 D50 -1.98154 -0.00001 0.00049 0.00023 0.00076 -1.98078 D51 2.36872 -0.00003 0.00052 0.00031 0.00068 2.36940 D52 0.02269 -0.00004 0.00053 -0.00005 0.00049 0.02319 D53 -0.57221 -0.00001 0.00076 -0.00149 -0.00074 -0.57295 D54 1.54940 -0.00004 0.00050 -0.00172 -0.00120 1.54819 D55 -2.71195 -0.00004 0.00053 -0.00178 -0.00122 -2.71317 D56 -2.71320 -0.00001 0.00064 -0.00187 -0.00128 -2.71448 D57 -0.59159 -0.00004 0.00038 -0.00210 -0.00174 -0.59333 D58 1.43024 -0.00004 0.00041 -0.00216 -0.00176 1.42848 D59 1.55453 -0.00002 0.00057 -0.00171 -0.00117 1.55336 D60 -2.60705 -0.00004 0.00031 -0.00194 -0.00163 -2.60868 D61 -0.58521 -0.00005 0.00034 -0.00200 -0.00165 -0.58686 D62 1.13398 0.00000 0.00047 0.00000 0.00057 1.13455 D63 -0.98400 -0.00001 0.00054 -0.00049 0.00010 -0.98389 D64 -3.01808 0.00000 0.00039 -0.00004 0.00042 -3.01766 D65 -0.98877 0.00000 0.00057 0.00017 0.00078 -0.98799 D66 -3.10675 -0.00001 0.00064 -0.00032 0.00032 -3.10643 D67 1.14235 0.00000 0.00049 0.00014 0.00064 1.14299 D68 -3.01118 0.00000 0.00048 0.00026 0.00079 -3.01039 D69 1.15403 0.00000 0.00056 -0.00022 0.00032 1.15435 D70 -0.88005 0.00001 0.00041 0.00023 0.00064 -0.87941 D71 0.78778 0.00004 -0.00083 0.00184 0.00088 0.78866 D72 2.90793 0.00001 -0.00048 0.00197 0.00156 2.90949 D73 -1.31375 0.00002 -0.00032 0.00154 0.00130 -1.31246 D74 -0.00192 0.00000 -0.00039 -0.00047 -0.00083 -0.00275 D75 2.12543 -0.00003 -0.00062 -0.00057 -0.00119 2.12424 D76 -1.96268 0.00001 -0.00048 -0.00043 -0.00087 -1.96355 D77 -2.97713 0.00001 -0.00051 -0.00139 -0.00194 -2.97907 D78 -0.84978 -0.00002 -0.00074 -0.00149 -0.00231 -0.85208 D79 1.34529 0.00001 -0.00060 -0.00135 -0.00198 1.34331 D80 -0.81886 -0.00003 0.00301 -0.00050 0.00251 -0.81635 D81 1.30135 -0.00002 0.00296 -0.00019 0.00295 1.30430 D82 -2.95691 -0.00001 0.00297 -0.00037 0.00261 -2.95430 D83 -2.95642 -0.00002 0.00287 -0.00072 0.00202 -2.95440 D84 -0.83621 -0.00001 0.00283 -0.00041 0.00246 -0.83376 D85 1.18871 0.00000 0.00284 -0.00059 0.00212 1.19083 D86 1.28456 -0.00001 0.00260 -0.00032 0.00209 1.28665 D87 -2.87842 0.00000 0.00255 -0.00002 0.00253 -2.87589 D88 -0.85350 0.00001 0.00256 -0.00020 0.00220 -0.85130 D89 1.00817 0.00001 -0.00396 -0.00106 -0.00487 1.00330 D90 3.13916 -0.00001 -0.00374 -0.00127 -0.00489 3.13427 D91 -1.11983 -0.00001 -0.00363 -0.00157 -0.00517 -1.12500 D92 -1.10798 -0.00003 -0.00405 -0.00149 -0.00556 -1.11354 D93 1.02301 -0.00005 -0.00383 -0.00169 -0.00559 1.01742 D94 3.04720 -0.00005 -0.00372 -0.00199 -0.00586 3.04134 D95 -3.13876 0.00000 -0.00386 -0.00103 -0.00474 3.13968 D96 -1.00777 -0.00002 -0.00364 -0.00124 -0.00477 -1.01253 D97 1.01643 -0.00001 -0.00353 -0.00154 -0.00504 1.01138 D98 -1.02187 0.00002 0.00260 0.00106 0.00351 -1.01836 D99 1.09049 -0.00001 0.00228 0.00130 0.00355 1.09405 D100 3.13143 0.00001 0.00215 0.00150 0.00357 3.13501 D101 3.13178 0.00002 0.00204 0.00146 0.00338 3.13516 D102 -1.03904 0.00000 0.00172 0.00170 0.00342 -1.03562 D103 1.00190 0.00001 0.00159 0.00190 0.00344 1.00534 D104 1.10710 0.00000 0.00218 0.00142 0.00358 1.11068 D105 -3.06372 -0.00003 0.00187 0.00166 0.00362 -3.06010 D106 -1.02278 -0.00001 0.00173 0.00186 0.00364 -1.01914 D107 2.57526 0.00000 -0.00025 -0.00003 -0.00005 2.57521 D108 0.87739 -0.00001 -0.00015 0.00000 -0.00003 0.87736 D109 -1.35378 0.00000 -0.00026 0.00019 0.00001 -1.35377 D110 0.46781 0.00000 0.00011 -0.00046 -0.00026 0.46755 D111 -1.23005 0.00000 0.00021 -0.00044 -0.00025 -1.23030 D112 2.82197 0.00000 0.00010 -0.00025 -0.00021 2.82176 D113 -1.58357 -0.00001 0.00000 -0.00041 -0.00028 -1.58385 D114 3.00176 -0.00002 0.00009 -0.00038 -0.00027 3.00149 D115 0.77059 -0.00001 -0.00002 -0.00019 -0.00023 0.77036 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.011778 0.001800 NO RMS Displacement 0.002584 0.001200 NO Predicted change in Energy=-7.105254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721028 -0.612782 0.083162 2 6 0 -0.614878 0.178590 -0.479890 3 6 0 -0.818997 1.526312 -1.192639 4 6 0 -1.696947 2.478826 -0.386884 5 6 0 -2.527242 1.735014 0.681462 6 6 0 -2.944252 0.316179 0.254496 7 1 0 -1.976669 -1.468858 -0.572457 8 1 0 -1.078286 3.252442 0.108414 9 1 0 -1.937108 1.669315 1.616517 10 1 0 -3.503615 0.368657 -0.698681 11 6 0 0.724963 0.272031 -0.461147 12 6 0 1.920283 -0.337199 0.143844 13 6 0 2.656280 0.756262 0.953397 14 6 0 2.813891 2.075913 0.175396 15 6 0 1.464762 2.661453 -0.287739 16 6 0 0.756432 1.638480 -1.166908 17 1 0 1.661101 -1.190313 0.799444 18 1 0 2.094282 0.948680 1.887866 19 1 0 3.338487 2.814527 0.809131 20 1 0 0.839847 2.911382 0.592652 21 1 0 -1.427868 -1.051332 1.058417 22 1 0 -3.636830 -0.111989 1.000355 23 1 0 -3.427597 2.328060 0.924000 24 1 0 -2.372907 3.025728 -1.069852 25 1 0 -1.201324 1.427466 -2.223463 26 1 0 1.190160 1.621815 -2.180360 27 1 0 1.623594 3.607630 -0.833784 28 1 0 3.462604 1.908312 -0.705792 29 1 0 3.650721 0.383217 1.257350 30 1 0 2.586970 -0.741807 -0.644919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472027 0.000000 3 C 2.648972 1.538191 0.000000 4 C 3.127229 2.543739 1.525555 0.000000 5 C 2.553446 2.725496 2.544389 1.544025 0.000000 6 C 1.545510 2.446270 2.841713 2.577631 1.539249 7 H 1.108176 2.139422 3.270455 3.961930 3.484284 8 H 3.918381 3.163766 2.177038 1.107494 2.174959 9 H 2.757868 2.892313 3.026876 2.174075 1.107656 10 H 2.179935 2.903239 2.965019 2.795368 2.173714 11 C 2.657450 1.343226 2.119461 3.277362 3.744691 12 C 3.652229 2.661226 3.572467 4.614761 4.935948 13 C 4.668235 3.617802 4.156441 4.869719 5.282121 14 C 5.272863 3.973121 3.920645 4.563569 5.375874 15 C 4.583388 3.244447 2.706093 3.168530 4.211145 16 C 3.573326 2.117490 1.579626 2.708078 3.769391 17 H 3.505053 2.947994 4.183220 5.113359 5.110154 18 H 4.500190 3.679518 4.279061 4.678595 4.840683 19 H 6.154037 4.923295 4.790746 5.186399 5.965604 20 H 4.386046 3.276389 2.803113 2.753528 3.567776 21 H 1.108780 2.130739 3.475950 3.824044 3.019013 22 H 2.182277 3.377537 3.928542 3.521350 2.178141 23 H 3.502561 3.808217 3.453659 2.176304 1.105064 24 H 3.872097 3.397781 2.162859 1.105653 2.181024 25 H 3.123015 2.223434 1.103876 2.173481 3.207996 26 H 4.311841 2.869261 2.240853 3.505197 4.692752 27 H 5.462523 4.110269 3.229072 3.535521 4.799177 28 H 5.817938 4.434956 4.326089 5.200784 6.150834 29 H 5.588061 4.610338 5.223743 5.974331 6.350294 30 H 4.370995 3.335596 4.128556 5.365725 5.835161 6 7 8 9 10 6 C 0.000000 7 H 2.192356 0.000000 8 H 3.482070 4.854004 0.000000 9 H 2.168044 3.826395 2.349094 0.000000 10 H 1.106430 2.392479 3.853549 3.083147 0.000000 11 C 3.738614 3.215883 3.529725 3.654547 4.236347 12 C 4.909465 4.120677 4.677414 4.590679 5.534145 13 C 5.661104 5.361307 4.570766 4.729969 6.389359 14 C 6.021556 6.006176 4.066664 4.981380 6.602244 15 C 5.023319 5.383678 2.640701 4.022841 5.487309 16 C 4.178987 4.180761 2.756359 3.873443 4.469864 17 H 4.876039 3.897829 5.264963 4.668210 5.599023 18 H 5.334302 5.335759 4.305689 4.104272 6.193796 19 H 6.783964 6.964701 4.493402 5.458506 7.420926 20 H 4.600960 5.336361 2.007497 3.209753 5.196024 21 H 2.194492 1.770667 4.421220 2.823601 3.067978 22 H 1.104218 2.659128 4.319850 2.538061 1.770731 23 H 2.174746 4.331415 2.653097 1.770616 2.545218 24 H 3.069525 4.539351 1.765150 3.040782 2.911408 25 H 3.226924 3.422817 2.963668 3.917310 2.957462 26 H 4.972582 4.708123 3.611548 4.919180 5.079105 27 H 5.734389 6.229038 2.883410 4.737049 6.066092 28 H 6.671195 6.403807 4.805133 5.882782 7.134340 29 H 6.671123 6.200476 5.649427 5.745162 7.416927 30 H 5.702868 4.621759 5.473175 5.603114 6.191224 11 12 13 14 15 11 C 0.000000 12 C 1.471722 0.000000 13 C 2.442417 1.546844 0.000000 14 C 2.832454 2.573449 1.540001 0.000000 15 C 2.507332 3.063606 2.567078 1.541915 0.000000 16 C 1.538268 2.641198 2.980508 2.495249 1.523530 17 H 2.145669 1.106702 2.191630 3.519459 4.007071 18 H 2.801919 2.173793 1.107293 2.172796 2.839568 19 H 3.861140 3.519558 2.173171 1.105609 2.176557 20 H 2.844269 3.452833 2.841497 2.183795 1.108184 21 H 2.948736 3.543521 4.467515 5.343398 4.895326 22 H 4.616135 5.627241 6.352897 6.861434 5.947892 23 H 4.836284 6.025950 6.283707 6.291277 5.051202 24 H 4.189292 5.586933 5.876797 5.418088 3.933459 25 H 2.855060 4.296815 5.042229 4.721966 3.518205 26 H 2.234730 3.126139 3.566388 2.896946 2.176756 27 H 3.474567 4.074980 3.520050 2.186644 1.103921 28 H 3.198741 2.853587 2.174922 1.106982 2.175629 29 H 3.394946 2.180209 1.104746 2.176264 3.515122 30 H 2.128077 1.109201 2.191719 2.943460 3.601265 16 17 18 19 20 16 C 0.000000 17 H 3.561886 0.000000 18 H 3.405482 2.438770 0.000000 19 H 3.457575 4.341942 2.488594 0.000000 20 H 2.173313 4.188213 2.665218 2.509869 0.000000 21 H 4.118048 3.102919 4.134437 6.142080 4.589398 22 H 5.202107 5.410288 5.895621 7.566777 5.417346 23 H 4.727950 6.187835 5.772597 6.784522 4.319854 24 H 3.424418 6.127192 5.746129 6.016245 3.619225 25 H 2.234646 4.917745 5.290868 5.632979 3.781387 26 H 1.102489 4.124207 4.221494 3.869745 3.078197 27 H 2.177268 5.068441 3.833920 2.503805 1.770236 28 H 2.758406 3.887496 3.085492 1.769639 3.093696 29 H 3.978646 2.577647 1.771949 2.491919 3.838549 30 H 3.047804 1.773296 3.084719 3.914914 4.234361 21 22 23 24 25 21 H 0.000000 22 H 2.401094 0.000000 23 H 3.929030 2.450194 0.000000 24 H 4.695215 3.965921 2.361050 0.000000 25 H 4.119041 4.323727 3.959026 2.293003 0.000000 26 H 4.948683 6.035135 5.608878 3.987436 2.399755 27 H 5.881987 6.698634 5.499239 4.045536 3.829423 28 H 5.982361 7.575917 7.092763 5.952676 4.928161 29 H 5.281058 7.308877 7.348206 6.977309 6.062084 30 H 4.372195 6.468330 6.932576 6.243018 4.642060 26 27 28 29 30 26 H 0.000000 27 H 2.438153 0.000000 28 H 2.724048 2.507194 0.000000 29 H 4.405263 4.344989 2.493036 0.000000 30 H 3.145691 4.458853 2.791697 2.452728 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857089 1.557328 0.097697 2 6 0 -0.698743 0.759337 0.531642 3 6 0 -0.800453 -0.717437 0.949764 4 6 0 -1.575395 -1.552963 -0.064474 5 6 0 -2.444175 -0.676059 -0.991983 6 6 0 -2.991395 0.587528 -0.304099 7 1 0 -2.199701 2.238187 0.902123 8 1 0 -0.881740 -2.156877 -0.681462 9 1 0 -1.842290 -0.373654 -1.871294 10 1 0 -3.564159 0.296800 0.596793 11 6 0 0.644253 0.779811 0.545798 12 6 0 1.794874 1.593850 0.122269 13 6 0 2.639740 0.751454 -0.862261 14 6 0 2.894509 -0.682140 -0.360759 15 6 0 1.591641 -1.456494 -0.077186 16 6 0 0.778962 -0.694850 0.962331 17 1 0 1.476738 2.539119 -0.357362 18 1 0 2.116410 0.709200 -1.837166 19 1 0 3.494372 -1.231222 -1.109788 20 1 0 1.009480 -1.570956 -1.013166 21 1 0 -1.582425 2.207810 -0.757187 22 1 0 -3.702503 1.101748 -0.974324 23 1 0 -3.284472 -1.277615 -1.383390 24 1 0 -2.215770 -2.280313 0.467834 25 1 0 -1.211629 -0.862127 1.963934 26 1 0 1.188076 -0.850509 1.974200 27 1 0 1.820201 -2.478277 0.272618 28 1 0 3.507483 -0.646248 0.560319 29 1 0 3.604359 1.257462 -1.046457 30 1 0 2.407189 1.881284 1.001348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7606336 0.7033204 0.5943335 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4014086500 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000007 0.000304 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837929896431E-02 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0002 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 0.000019143 -0.000040759 0.000029903 2 6 0.000007073 0.000032142 0.000048722 3 6 -0.000034706 -0.000019519 -0.000028297 4 6 0.000090711 0.000071121 0.000130202 5 6 0.000027098 -0.000010087 -0.000065693 6 6 0.000027444 0.000042588 -0.000042235 7 1 -0.000012047 0.000005643 0.000014973 8 1 -0.000122123 -0.000073816 -0.000081093 9 1 0.000038967 -0.000034662 0.000011484 10 1 -0.000006227 -0.000026573 -0.000015863 11 6 -0.000091114 0.000131288 -0.000017755 12 6 0.000047526 0.000176120 -0.000067228 13 6 -0.000236714 -0.000035203 0.000078354 14 6 0.000044038 -0.000101721 -0.000138542 15 6 -0.000067092 0.000032369 0.000113511 16 6 0.000136555 -0.000104326 0.000003489 17 1 0.000042966 0.000012193 -0.000020078 18 1 0.000032103 0.000021493 0.000010978 19 1 -0.000031881 0.000004121 0.000015773 20 1 0.000060249 -0.000043861 -0.000055692 21 1 -0.000007335 0.000006279 -0.000022586 22 1 -0.000025889 -0.000025334 0.000029274 23 1 0.000009353 0.000048440 0.000043024 24 1 -0.000030951 -0.000035944 -0.000045751 25 1 0.000037795 0.000043088 0.000038268 26 1 -0.000024737 -0.000053484 0.000036229 27 1 0.000032127 0.000010556 0.000003191 28 1 -0.000001326 -0.000008048 0.000016893 29 1 0.000017226 -0.000013358 0.000015320 30 1 0.000021769 -0.000010747 -0.000038775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236714 RMS 0.000060130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156049 RMS 0.000027332 Search for a local minimum. Step number 22 out of a maximum of 180 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 19 20 21 22 DE= -1.92D-06 DEPred=-7.11D-07 R= 2.70D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 4.2426D+00 8.9699D-02 Trust test= 2.70D+00 RLast= 2.99D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00124 0.00223 0.00375 0.00495 0.00635 Eigenvalues --- 0.00875 0.01249 0.02265 0.02370 0.02501 Eigenvalues --- 0.02690 0.02996 0.03109 0.03418 0.03857 Eigenvalues --- 0.03988 0.04144 0.04307 0.04585 0.04705 Eigenvalues --- 0.04987 0.05046 0.05328 0.05464 0.05774 Eigenvalues --- 0.05852 0.05901 0.06641 0.07049 0.07223 Eigenvalues --- 0.07739 0.07841 0.08109 0.08209 0.08480 Eigenvalues --- 0.08756 0.08770 0.08860 0.08952 0.08995 Eigenvalues --- 0.09405 0.09759 0.11012 0.11608 0.11926 Eigenvalues --- 0.12219 0.12324 0.13359 0.15754 0.16799 Eigenvalues --- 0.17840 0.18438 0.18711 0.19860 0.20489 Eigenvalues --- 0.21087 0.21507 0.22179 0.24133 0.24246 Eigenvalues --- 0.26061 0.26472 0.26774 0.27225 0.28783 Eigenvalues --- 0.30043 0.32022 0.33427 0.33796 0.34378 Eigenvalues --- 0.35326 0.37187 0.37873 0.38343 0.39998 Eigenvalues --- 0.42333 0.43283 0.46679 0.48240 0.50060 Eigenvalues --- 0.53353 0.61553 0.64711 0.66427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.86630530D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70132 -0.60661 -0.08090 0.06281 -0.07661 Iteration 1 RMS(Cart)= 0.00958839 RMS(Int)= 0.00024726 Iteration 2 RMS(Cart)= 0.00007985 RMS(Int)= 0.00024044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78173 -0.00001 0.00017 -0.00006 0.00027 2.78200 R2 2.92059 -0.00002 0.00023 -0.00020 0.00009 2.92069 R3 2.09415 -0.00001 -0.00025 -0.00005 -0.00030 2.09385 R4 2.09529 -0.00002 0.00016 -0.00009 0.00007 2.09536 R5 2.90676 -0.00004 0.00024 0.00011 0.00052 2.90728 R6 2.53833 -0.00005 -0.00004 -0.00009 -0.00023 2.53810 R7 2.88288 -0.00002 -0.00009 0.00009 -0.00006 2.88282 R8 2.98506 0.00004 0.00014 0.00033 0.00059 2.98565 R9 2.08602 -0.00005 -0.00023 -0.00009 -0.00032 2.08570 R10 2.91778 -0.00003 -0.00002 -0.00016 -0.00016 2.91763 R11 2.09286 -0.00016 -0.00046 -0.00036 -0.00082 2.09204 R12 2.08938 0.00003 0.00005 0.00019 0.00023 2.08962 R13 2.90876 0.00001 -0.00016 0.00007 -0.00003 2.90873 R14 2.09317 0.00003 0.00017 0.00013 0.00030 2.09347 R15 2.08827 0.00003 -0.00025 0.00020 -0.00004 2.08823 R16 2.09085 0.00002 -0.00024 0.00010 -0.00014 2.09071 R17 2.08667 0.00005 -0.00021 0.00039 0.00019 2.08686 R18 2.78115 -0.00004 -0.00034 0.00052 -0.00034 2.78082 R19 2.90691 -0.00014 -0.00045 0.00007 -0.00072 2.90619 R20 2.92311 -0.00012 -0.00058 -0.00009 -0.00102 2.92209 R21 2.09136 -0.00003 -0.00022 -0.00004 -0.00026 2.09110 R22 2.09609 0.00004 0.00007 0.00002 0.00009 2.09618 R23 2.91018 -0.00007 -0.00007 -0.00002 -0.00002 2.91017 R24 2.09248 0.00000 0.00000 -0.00010 -0.00010 2.09238 R25 2.08767 0.00002 -0.00026 0.00006 -0.00019 2.08747 R26 2.91380 -0.00007 0.00089 -0.00081 0.00037 2.91417 R27 2.08930 0.00000 -0.00021 -0.00005 -0.00026 2.08904 R28 2.09189 -0.00001 0.00008 -0.00029 -0.00021 2.09168 R29 2.87905 -0.00002 0.00040 0.00003 0.00078 2.87984 R30 2.09416 -0.00009 -0.00048 -0.00023 -0.00070 2.09346 R31 2.08611 0.00001 -0.00001 -0.00006 -0.00008 2.08603 R32 2.08340 -0.00004 -0.00040 -0.00006 -0.00046 2.08295 A1 1.89021 -0.00002 -0.00033 0.00020 -0.00030 1.88991 A2 1.94160 0.00002 0.00091 -0.00004 0.00104 1.94264 A3 1.92879 0.00000 -0.00057 0.00004 -0.00051 1.92827 A4 1.92553 -0.00001 0.00043 -0.00022 0.00024 1.92577 A5 1.92783 0.00001 -0.00005 0.00003 -0.00004 1.92778 A6 1.85024 0.00000 -0.00039 -0.00003 -0.00042 1.84982 A7 2.15144 0.00003 0.00074 0.00042 0.00137 2.15280 A8 1.64876 -0.00002 -0.00027 -0.00010 -0.00055 1.64821 A9 1.95917 0.00000 0.00053 -0.00003 0.00035 1.95953 A10 1.49304 -0.00002 -0.00001 0.00006 0.00002 1.49306 A11 1.98254 0.00001 -0.00014 0.00028 0.00026 1.98280 A12 2.11885 0.00003 0.00040 0.00005 0.00046 2.11931 A13 1.92816 0.00000 -0.00026 -0.00004 -0.00033 1.92783 A14 1.94658 -0.00001 -0.00043 -0.00025 -0.00061 1.94597 A15 1.95427 -0.00001 -0.00029 0.00018 -0.00026 1.95401 A16 1.92930 0.00001 0.00055 -0.00003 0.00060 1.92990 A17 1.91179 -0.00001 -0.00030 -0.00007 -0.00036 1.91143 A18 1.90440 -0.00001 0.00030 0.00012 0.00041 1.90482 A19 1.91445 0.00002 -0.00018 -0.00029 -0.00037 1.91408 A20 1.84653 0.00000 -0.00007 0.00009 -0.00001 1.84652 A21 1.97992 0.00002 -0.00070 -0.00003 -0.00063 1.97929 A22 1.90305 0.00000 0.00007 -0.00001 0.00001 1.90307 A23 1.90865 -0.00002 0.00016 -0.00015 -0.00001 1.90865 A24 1.90057 -0.00001 -0.00024 0.00021 -0.00009 1.90048 A25 1.91222 0.00001 0.00072 0.00003 0.00075 1.91297 A26 1.85525 0.00000 0.00004 -0.00005 0.00000 1.85526 A27 1.95021 -0.00001 -0.00054 0.00018 -0.00037 1.94984 A28 1.91042 -0.00001 0.00013 -0.00019 -0.00007 1.91036 A29 1.91583 -0.00001 0.00012 -0.00021 -0.00006 1.91577 A30 1.90944 0.00001 0.00040 0.00015 0.00058 1.91002 A31 1.91769 0.00001 0.00024 0.00004 0.00026 1.91796 A32 1.85793 0.00000 -0.00035 0.00001 -0.00034 1.85759 A33 1.64667 0.00005 0.00034 0.00024 0.00083 1.64749 A34 2.14089 -0.00003 -0.00134 -0.00034 -0.00216 2.13873 A35 1.88490 0.00002 -0.00241 -0.00063 -0.00386 1.88103 A36 1.95240 0.00000 0.00098 0.00044 0.00160 1.95400 A37 1.92501 0.00000 0.00048 -0.00039 0.00052 1.92553 A38 1.92444 -0.00003 0.00045 0.00072 0.00125 1.92569 A39 1.92201 0.00001 0.00064 -0.00034 0.00083 1.92285 A40 1.85545 0.00001 -0.00004 0.00021 -0.00022 1.85524 A41 1.97148 -0.00003 -0.00395 -0.00041 -0.00605 1.96543 A42 1.89972 0.00004 0.00116 0.00046 0.00204 1.90176 A43 1.91090 0.00000 0.00121 -0.00007 0.00174 1.91265 A44 1.90644 0.00002 0.00084 0.00012 0.00135 1.90779 A45 1.91371 -0.00001 0.00117 -0.00022 0.00156 1.91526 A46 1.85809 -0.00001 -0.00015 0.00015 -0.00031 1.85778 A47 1.96883 -0.00001 -0.00232 0.00021 -0.00298 1.96585 A48 1.90864 -0.00001 0.00065 0.00003 0.00101 1.90965 A49 1.90963 0.00000 0.00044 0.00003 0.00066 1.91029 A50 1.91095 -0.00002 0.00052 -0.00058 0.00028 1.91123 A51 1.90831 0.00002 0.00077 -0.00009 0.00086 1.90918 A52 1.85394 0.00001 0.00011 0.00041 0.00037 1.85430 A53 1.90196 -0.00002 -0.00015 0.00065 0.00011 1.90207 A54 1.91817 -0.00001 -0.00013 -0.00043 -0.00056 1.91761 A55 1.92641 -0.00001 0.00020 -0.00060 -0.00016 1.92625 A56 1.92591 0.00001 -0.00005 0.00005 0.00004 1.92595 A57 1.93581 0.00002 0.00005 0.00002 0.00025 1.93606 A58 1.85542 0.00001 0.00008 0.00029 0.00031 1.85573 A59 1.49472 -0.00002 -0.00006 -0.00020 -0.00032 1.49440 A60 2.11855 -0.00001 -0.00012 -0.00045 -0.00042 2.11813 A61 1.95661 0.00001 -0.00004 0.00014 0.00008 1.95670 A62 1.91900 0.00001 0.00036 0.00047 0.00060 1.91959 A63 2.00025 -0.00001 -0.00035 -0.00030 -0.00059 1.99965 A64 1.93660 0.00001 0.00014 0.00023 0.00043 1.93703 A65 3.80019 0.00001 0.00047 0.00033 0.00082 3.80101 A66 3.78755 0.00003 -0.00100 -0.00011 -0.00133 3.78622 A67 2.99259 0.00001 -0.00138 -0.00035 -0.00177 2.99082 A68 2.97632 -0.00001 0.00012 -0.00183 -0.00178 2.97454 D1 -0.32385 0.00000 -0.00080 -0.00167 -0.00240 -0.32625 D2 1.79509 -0.00001 0.00010 -0.00183 -0.00164 1.79345 D3 -2.43771 0.00000 -0.00018 -0.00186 -0.00184 -2.43955 D4 -0.63626 0.00001 0.00077 0.00210 0.00291 -0.63335 D5 1.48161 0.00002 0.00101 0.00229 0.00335 1.48497 D6 -2.76830 0.00000 0.00074 0.00207 0.00287 -2.76544 D7 -2.76508 0.00000 -0.00042 0.00216 0.00166 -2.76341 D8 -0.64721 0.00001 -0.00018 0.00234 0.00211 -0.64510 D9 1.38606 0.00000 -0.00045 0.00212 0.00162 1.38769 D10 1.47820 0.00001 -0.00017 0.00230 0.00206 1.48026 D11 -2.68711 0.00001 0.00007 0.00248 0.00250 -2.68461 D12 -0.65385 0.00000 -0.00020 0.00227 0.00202 -0.65183 D13 -0.43086 0.00000 -0.00054 -0.00135 -0.00169 -0.43254 D14 1.90072 -0.00001 0.00131 -0.00095 0.00059 1.90131 D15 -2.48545 -0.00001 0.00069 -0.00103 -0.00007 -2.48552 D16 0.47082 0.00005 0.00797 -0.00122 0.00606 0.47688 D17 2.28501 0.00000 0.01042 0.00019 0.01071 2.29572 D18 -2.27199 -0.00002 0.00911 0.00007 0.00967 -2.26232 D19 3.13521 0.00005 0.01018 0.00058 0.00991 -3.13807 D20 -1.33378 0.00000 0.01264 0.00198 0.01456 -1.31923 D21 0.39240 -0.00001 0.01132 0.00186 0.01352 0.40592 D22 -1.35718 0.00005 0.00925 -0.00006 0.00833 -1.34886 D23 0.45701 0.00000 0.01170 0.00135 0.01298 0.46999 D24 2.18319 -0.00002 0.01039 0.00123 0.01194 2.19513 D25 0.85716 0.00000 -0.00269 -0.00110 -0.00388 0.85328 D26 2.98984 0.00002 -0.00218 -0.00102 -0.00331 2.98653 D27 -1.34606 0.00000 -0.00266 -0.00125 -0.00395 -1.35001 D28 -2.13543 -0.00001 -0.00131 -0.00075 -0.00211 -2.13754 D29 -0.00275 0.00001 -0.00079 -0.00067 -0.00154 -0.00429 D30 1.94453 -0.00001 -0.00128 -0.00089 -0.00218 1.94236 D31 0.00282 -0.00001 0.00081 0.00069 0.00158 0.00441 D32 0.92965 0.00004 0.01195 0.00250 0.01413 0.94378 D33 2.93185 0.00000 0.01135 0.00299 0.01424 2.94609 D34 -1.41707 0.00000 0.01291 0.00382 0.01688 -1.40019 D35 -0.32627 0.00002 0.00616 0.00314 0.00933 -0.31694 D36 1.80106 0.00001 0.00673 0.00340 0.01010 1.81116 D37 -2.45411 0.00001 0.00679 0.00345 0.01023 -2.44388 D38 -2.04908 0.00003 0.00561 0.00306 0.00882 -2.04026 D39 0.07824 0.00002 0.00618 0.00332 0.00960 0.08784 D40 2.10626 0.00003 0.00624 0.00337 0.00972 2.11598 D41 1.90609 0.00002 0.00618 0.00346 0.00969 1.91578 D42 -2.24977 0.00001 0.00675 0.00372 0.01046 -2.23931 D43 -0.22175 0.00002 0.00681 0.00377 0.01059 -0.21116 D44 0.00240 -0.00001 0.00069 0.00058 0.00134 0.00375 D45 -1.93060 0.00000 0.00032 0.00022 0.00090 -1.92970 D46 2.00637 -0.00002 0.00029 0.00019 0.00058 2.00694 D47 1.98193 -0.00002 0.00138 0.00059 0.00186 1.98380 D48 0.04893 -0.00001 0.00101 0.00023 0.00142 0.05035 D49 -2.29729 -0.00003 0.00098 0.00020 0.00110 -2.29619 D50 -1.98078 -0.00001 0.00089 0.00028 0.00111 -1.97967 D51 2.36940 0.00000 0.00052 -0.00008 0.00067 2.37007 D52 0.02319 -0.00002 0.00048 -0.00012 0.00034 0.02353 D53 -0.57295 -0.00001 -0.00642 -0.00259 -0.00895 -0.58190 D54 1.54819 -0.00002 -0.00715 -0.00234 -0.00948 1.53872 D55 -2.71317 -0.00003 -0.00698 -0.00249 -0.00947 -2.72264 D56 -2.71448 -0.00002 -0.00713 -0.00275 -0.00982 -2.72431 D57 -0.59333 -0.00002 -0.00787 -0.00251 -0.01035 -0.60369 D58 1.42848 -0.00003 -0.00769 -0.00266 -0.01035 1.41814 D59 1.55336 -0.00002 -0.00712 -0.00276 -0.00984 1.54352 D60 -2.60868 -0.00002 -0.00785 -0.00252 -0.01037 -2.61905 D61 -0.58686 -0.00004 -0.00768 -0.00267 -0.01036 -0.59722 D62 1.13455 0.00001 0.00309 -0.00015 0.00291 1.13746 D63 -0.98389 0.00001 0.00301 -0.00013 0.00284 -0.98105 D64 -3.01766 0.00000 0.00306 -0.00026 0.00276 -3.01490 D65 -0.98799 0.00001 0.00365 -0.00027 0.00338 -0.98461 D66 -3.10643 0.00001 0.00357 -0.00025 0.00331 -3.10312 D67 1.14299 0.00000 0.00361 -0.00038 0.00323 1.14622 D68 -3.01039 0.00000 0.00334 -0.00034 0.00301 -3.00738 D69 1.15435 0.00001 0.00326 -0.00032 0.00294 1.15730 D70 -0.87941 0.00000 0.00331 -0.00045 0.00287 -0.87655 D71 0.78866 0.00004 0.01179 0.00167 0.01373 0.80239 D72 2.90949 0.00002 0.01135 0.00242 0.01370 2.92319 D73 -1.31246 0.00002 0.01219 0.00271 0.01479 -1.29767 D74 -0.00275 0.00001 -0.00079 -0.00067 -0.00154 -0.00429 D75 2.12424 -0.00001 -0.00090 -0.00116 -0.00203 2.12220 D76 -1.96355 0.00001 -0.00068 -0.00070 -0.00143 -1.96497 D77 -2.97907 0.00002 -0.00091 0.00116 0.00024 -2.97883 D78 -0.85208 0.00000 -0.00102 0.00067 -0.00025 -0.85234 D79 1.34331 0.00002 -0.00080 0.00114 0.00036 1.34367 D80 -0.81635 -0.00006 -0.01791 -0.00240 -0.02031 -0.83665 D81 1.30430 -0.00002 -0.01865 -0.00219 -0.02115 1.28315 D82 -2.95430 -0.00002 -0.01759 -0.00179 -0.01940 -2.97370 D83 -2.95440 -0.00005 -0.01781 -0.00298 -0.02057 -2.97497 D84 -0.83376 -0.00001 -0.01856 -0.00278 -0.02141 -0.85516 D85 1.19083 -0.00001 -0.01749 -0.00237 -0.01966 1.17117 D86 1.28665 -0.00004 -0.01841 -0.00346 -0.02156 1.26509 D87 -2.87589 -0.00001 -0.01916 -0.00326 -0.02240 -2.89829 D88 -0.85130 0.00000 -0.01809 -0.00285 -0.02065 -0.87195 D89 1.00330 0.00005 0.01480 0.00110 0.01564 1.01894 D90 3.13427 0.00002 0.01437 0.00052 0.01470 -3.13422 D91 -1.12500 0.00003 0.01508 0.00104 0.01608 -1.10892 D92 -1.11354 0.00001 0.01539 0.00070 0.01612 -1.09743 D93 1.01742 -0.00003 0.01496 0.00011 0.01518 1.03260 D94 3.04134 -0.00002 0.01567 0.00064 0.01656 3.05790 D95 3.13968 0.00002 0.01451 0.00057 0.01483 -3.12867 D96 -1.01253 -0.00002 0.01408 -0.00001 0.01389 -0.99864 D97 1.01138 -0.00001 0.01479 0.00052 0.01527 1.02665 D98 -1.01836 -0.00002 -0.00347 0.00138 -0.00185 -1.02021 D99 1.09405 -0.00002 -0.00372 0.00157 -0.00208 1.09196 D100 3.13501 -0.00002 -0.00357 0.00131 -0.00214 3.13287 D101 3.13516 0.00001 -0.00311 0.00161 -0.00132 3.13384 D102 -1.03562 0.00001 -0.00335 0.00181 -0.00155 -1.03717 D103 1.00534 0.00000 -0.00321 0.00155 -0.00160 1.00374 D104 1.11068 0.00000 -0.00394 0.00150 -0.00240 1.10828 D105 -3.06010 0.00000 -0.00418 0.00169 -0.00263 -3.06273 D106 -1.01914 -0.00001 -0.00404 0.00143 -0.00269 -1.02182 D107 2.57521 -0.00001 -0.00327 -0.00217 -0.00577 2.56944 D108 0.87736 0.00000 -0.00337 -0.00203 -0.00558 0.87178 D109 -1.35377 0.00000 -0.00330 -0.00217 -0.00558 -1.35935 D110 0.46755 0.00000 -0.00297 -0.00208 -0.00517 0.46238 D111 -1.23030 0.00002 -0.00308 -0.00193 -0.00498 -1.23528 D112 2.82176 0.00002 -0.00301 -0.00207 -0.00498 2.81678 D113 -1.58385 -0.00003 -0.00308 -0.00247 -0.00574 -1.58958 D114 3.00149 -0.00001 -0.00318 -0.00233 -0.00555 2.99594 D115 0.77036 -0.00001 -0.00311 -0.00247 -0.00555 0.76481 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.061414 0.001800 NO RMS Displacement 0.009606 0.001200 NO Predicted change in Energy=-1.510247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718735 -0.613041 0.083137 2 6 0 -0.614295 0.178140 -0.483902 3 6 0 -0.818589 1.526277 -1.196411 4 6 0 -1.697237 2.478533 -0.391175 5 6 0 -2.517947 1.735860 0.685220 6 6 0 -2.939835 0.317403 0.261866 7 1 0 -1.978802 -1.468298 -0.571543 8 1 0 -1.080888 3.258364 0.096227 9 1 0 -1.918707 1.669428 1.614602 10 1 0 -3.505506 0.369506 -0.687517 11 6 0 0.725465 0.271410 -0.467289 12 6 0 1.922200 -0.336239 0.136063 13 6 0 2.641507 0.756172 0.960863 14 6 0 2.810739 2.072555 0.179790 15 6 0 1.464994 2.661199 -0.289874 16 6 0 0.757134 1.638665 -1.170647 17 1 0 1.667967 -1.199402 0.780115 18 1 0 2.061783 0.950162 1.884046 19 1 0 3.335554 2.810920 0.813396 20 1 0 0.837714 2.913720 0.587624 21 1 0 -1.421049 -1.052965 1.056443 22 1 0 -3.628051 -0.109657 1.012527 23 1 0 -3.415116 2.330051 0.936504 24 1 0 -2.380088 3.017511 -1.073788 25 1 0 -1.200232 1.427946 -2.227356 26 1 0 1.190811 1.622935 -2.183873 27 1 0 1.628861 3.606183 -0.836414 28 1 0 3.462301 1.899154 -0.698024 29 1 0 3.630174 0.384833 1.284717 30 1 0 2.596700 -0.725315 -0.653942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472172 0.000000 3 C 2.650318 1.538466 0.000000 4 C 3.127821 2.544242 1.525522 0.000000 5 C 2.553151 2.723459 2.544067 1.543941 0.000000 6 C 1.545560 2.446160 2.843876 2.577012 1.539232 7 H 1.108018 2.140168 3.271702 3.960970 3.483785 8 H 3.923621 3.168917 2.177117 1.107061 2.174873 9 H 2.755910 2.886027 3.022010 2.174130 1.107815 10 H 2.179876 2.904683 2.969279 2.793859 2.174075 11 C 2.656941 1.343105 2.119060 3.278211 3.740670 12 C 3.651825 2.661343 3.571607 4.615327 4.930524 13 C 4.653693 3.608561 4.149597 4.859962 5.258872 14 C 5.266679 3.969906 3.919741 4.562090 5.363182 15 C 4.582130 3.244483 2.706402 3.169122 4.203675 16 C 3.573805 2.117916 1.579936 2.708669 3.765613 17 H 3.507042 2.950268 4.185563 5.120910 5.113379 18 H 4.469809 3.655761 4.256485 4.652180 4.798795 19 H 6.148384 4.920957 4.790254 5.185601 5.952786 20 H 4.384973 3.277178 2.801985 2.751984 3.557716 21 H 1.108817 2.130525 3.477182 3.826663 3.019691 22 H 2.182350 3.377107 3.930491 3.520958 2.178392 23 H 3.502533 3.806951 3.455044 2.176209 1.105042 24 H 3.867399 3.395293 2.162659 1.105777 2.180766 25 H 3.126156 2.223728 1.103707 2.173087 3.211586 26 H 4.313279 2.869797 2.241007 3.505229 4.690344 27 H 5.463866 4.111872 3.231968 3.540164 4.796821 28 H 5.810721 4.430166 4.325905 5.201026 6.140310 29 H 5.572287 4.602853 5.220191 5.964353 6.323296 30 H 4.379369 3.340005 4.126517 5.363915 5.831839 6 7 8 9 10 6 C 0.000000 7 H 2.192461 0.000000 8 H 3.483155 4.857314 0.000000 9 H 2.168079 3.824678 2.352047 0.000000 10 H 1.106358 2.392029 3.852081 3.083421 0.000000 11 C 3.737406 3.217221 3.535867 3.644224 4.237835 12 C 4.907387 4.123115 4.684154 4.578356 5.535012 13 C 5.642029 5.351989 4.567799 4.696485 6.375927 14 C 6.013019 6.003486 4.069138 4.958716 6.599057 15 C 5.019991 5.384405 2.643330 4.007502 5.487791 16 C 4.179163 4.183000 2.758028 3.862471 4.473732 17 H 4.878638 3.898487 5.281627 4.668060 5.601807 18 H 5.296039 5.310856 4.289577 4.053917 6.159936 19 H 6.775124 6.962193 4.496609 5.436193 7.417098 20 H 4.595308 5.336526 2.010295 3.193870 5.192550 21 H 2.194532 1.770290 4.430043 2.823230 3.067537 22 H 1.104316 2.659926 4.321020 2.539585 1.770527 23 H 2.175265 4.331819 2.648859 1.770728 2.547421 24 H 3.063963 4.531640 1.764898 3.042637 2.903050 25 H 3.233535 3.425802 2.960357 3.916014 2.967438 26 H 4.974764 4.711875 3.610277 4.909142 5.085819 27 H 5.735440 6.231833 2.886786 4.726917 6.071242 28 H 6.664133 6.400104 4.808207 5.861422 7.133742 29 H 6.649495 6.191963 5.644803 5.705182 7.403235 30 H 5.707818 4.636166 5.473308 5.591957 6.199733 11 12 13 14 15 11 C 0.000000 12 C 1.471545 0.000000 13 C 2.438407 1.546305 0.000000 14 C 2.830407 2.567821 1.539993 0.000000 15 C 2.507882 3.061878 2.564693 1.542114 0.000000 16 C 1.537889 2.639151 2.978757 2.495844 1.523943 17 H 2.146535 1.106565 2.191967 3.517389 4.011273 18 H 2.788408 2.174800 1.107239 2.173750 2.830146 19 H 3.860288 3.515816 2.173807 1.105472 2.176836 20 H 2.847322 3.455756 2.836898 2.183280 1.107813 21 H 2.946735 3.540919 4.448199 5.333425 4.892528 22 H 4.613910 5.623594 6.329272 6.849344 5.942474 23 H 4.832499 6.019697 6.257825 6.276957 5.042731 24 H 4.189675 5.587581 5.871105 5.423015 3.940322 25 H 2.853721 4.295076 5.037358 4.722051 3.518264 26 H 2.233792 3.123363 3.570036 2.900557 2.177246 27 H 3.474635 4.071174 3.518270 2.186669 1.103881 28 H 3.192658 2.839824 2.175320 1.106869 2.176358 29 H 3.394072 2.180947 1.104644 2.177325 3.514141 30 H 2.128337 1.109251 2.191895 2.927285 3.589120 16 17 18 19 20 16 C 0.000000 17 H 3.562262 0.000000 18 H 3.392240 2.448342 0.000000 19 H 3.458158 4.343344 2.496238 0.000000 20 H 2.173425 4.200493 2.652284 2.510128 0.000000 21 H 4.116950 3.104806 4.102141 6.133021 4.588724 22 H 5.201223 5.411965 5.852945 7.553887 5.409659 23 H 4.725015 6.190252 5.726984 6.768895 4.306849 24 H 3.428230 6.132378 5.723017 6.022683 3.622888 25 H 2.234349 4.916747 5.269975 5.633129 3.779532 26 H 1.102248 4.120496 4.214164 3.872319 3.077661 27 H 2.177785 5.070339 3.826587 2.503421 1.770114 28 H 2.758470 3.873704 3.086928 1.769681 3.093653 29 H 3.981868 2.571903 1.771622 2.488944 3.831324 30 H 3.039636 1.773083 3.087837 3.899223 4.228249 21 22 23 24 25 21 H 0.000000 22 H 2.400545 0.000000 23 H 3.928802 2.450162 0.000000 24 H 4.693230 3.960972 2.363294 0.000000 25 H 4.121531 4.330747 3.966046 2.291179 0.000000 26 H 4.947918 6.036578 5.608148 3.991046 2.399374 27 H 5.881540 6.697848 5.496677 4.058886 3.831867 28 H 5.969947 7.565342 7.082106 5.960322 4.929514 29 H 5.256827 7.280140 7.317188 6.972575 6.062637 30 H 4.378936 6.473305 6.928687 6.241269 4.639920 26 27 28 29 30 26 H 0.000000 27 H 2.437377 0.000000 28 H 2.728317 2.508905 0.000000 29 H 4.417523 4.345291 2.500523 0.000000 30 H 3.135521 4.442058 2.763882 2.461482 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854995 1.557530 0.099294 2 6 0 -0.698207 0.758534 0.536029 3 6 0 -0.799766 -0.718925 0.952778 4 6 0 -1.575812 -1.553669 -0.061209 5 6 0 -2.435240 -0.674835 -0.995441 6 6 0 -2.987006 0.588183 -0.310185 7 1 0 -2.201628 2.236807 0.903117 8 1 0 -0.884307 -2.164944 -0.672558 9 1 0 -1.824867 -0.371451 -1.868742 10 1 0 -3.565600 0.297384 0.586862 11 6 0 0.644653 0.778819 0.551738 12 6 0 1.796546 1.591488 0.129653 13 6 0 2.624650 0.752684 -0.871201 14 6 0 2.890966 -0.677768 -0.366758 15 6 0 1.591780 -1.456516 -0.077308 16 6 0 0.779965 -0.696418 0.964619 17 1 0 1.481957 2.544924 -0.335621 18 1 0 2.083152 0.705839 -1.835858 19 1 0 3.490741 -1.226020 -1.116264 20 1 0 1.007034 -1.573642 -1.010905 21 1 0 -1.576397 2.209967 -0.752870 22 1 0 -3.693899 1.103099 -0.984484 23 1 0 -3.272208 -1.275231 -1.395601 24 1 0 -2.223448 -2.274210 0.471831 25 1 0 -1.209772 -0.864865 1.967059 26 1 0 1.189559 -0.853663 1.975784 27 1 0 1.825465 -2.477074 0.272561 28 1 0 3.506740 -0.635933 0.552063 29 1 0 3.583963 1.260844 -1.075478 30 1 0 2.418318 1.863541 1.007050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7569770 0.7049951 0.5961417 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5341582924 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000435 -0.000186 -0.000084 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.838084375357E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0002 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 0.000072741 0.000093606 0.000031720 2 6 -0.000107721 0.000040648 -0.000063967 3 6 0.000033340 -0.000074654 0.000088521 4 6 -0.000041861 -0.000022190 0.000059185 5 6 0.000049804 0.000000372 0.000003959 6 6 -0.000009782 -0.000021843 0.000007927 7 1 0.000005592 0.000013893 -0.000063279 8 1 -0.000002580 0.000034297 -0.000005328 9 1 -0.000004017 -0.000014569 -0.000029331 10 1 -0.000008645 0.000019788 -0.000037166 11 6 -0.000088811 -0.000036536 -0.000057929 12 6 -0.000085175 -0.000347282 0.000238740 13 6 0.000270218 0.000070585 -0.000107636 14 6 -0.000060021 0.000142453 0.000155931 15 6 0.000029574 -0.000082557 -0.000147658 16 6 -0.000050228 0.000144566 -0.000018254 17 1 -0.000020354 0.000015316 0.000008064 18 1 0.000035025 -0.000015478 -0.000005850 19 1 -0.000017357 0.000027676 0.000027854 20 1 -0.000056961 0.000020777 0.000041436 21 1 -0.000015297 0.000007307 -0.000016688 22 1 0.000011293 0.000009835 0.000014308 23 1 -0.000007656 0.000010617 0.000029630 24 1 -0.000018320 -0.000033234 -0.000022567 25 1 0.000005808 -0.000012396 -0.000034639 26 1 0.000022166 0.000033376 -0.000059509 27 1 -0.000009203 -0.000006583 -0.000027928 28 1 0.000016393 0.000018493 0.000025306 29 1 0.000030220 -0.000020934 -0.000049860 30 1 0.000021814 -0.000015349 0.000015009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347282 RMS 0.000072997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210974 RMS 0.000035420 Search for a local minimum. Step number 23 out of a maximum of 180 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 19 20 21 22 23 DE= 1.54D-06 DEPred=-1.51D-06 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.04D-01 DXMaxT set to 1.26D+00 ITU= -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00133 0.00213 0.00374 0.00484 0.00622 Eigenvalues --- 0.00877 0.01260 0.02267 0.02387 0.02493 Eigenvalues --- 0.02680 0.02992 0.03109 0.03365 0.03879 Eigenvalues --- 0.03999 0.04146 0.04314 0.04590 0.04708 Eigenvalues --- 0.04986 0.05066 0.05332 0.05455 0.05769 Eigenvalues --- 0.05848 0.05912 0.06570 0.07040 0.07210 Eigenvalues --- 0.07733 0.07840 0.08105 0.08206 0.08445 Eigenvalues --- 0.08725 0.08741 0.08852 0.08941 0.08974 Eigenvalues --- 0.09403 0.09752 0.10984 0.11598 0.11923 Eigenvalues --- 0.12207 0.12314 0.13327 0.15726 0.16768 Eigenvalues --- 0.17847 0.18416 0.18740 0.19820 0.20487 Eigenvalues --- 0.21075 0.21511 0.22182 0.24159 0.24289 Eigenvalues --- 0.26131 0.26469 0.26775 0.27264 0.28813 Eigenvalues --- 0.30348 0.32116 0.33296 0.33787 0.34423 Eigenvalues --- 0.35316 0.37122 0.37863 0.38340 0.39984 Eigenvalues --- 0.42337 0.43372 0.46781 0.48077 0.50119 Eigenvalues --- 0.53420 0.61494 0.64730 0.66410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.07216737D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53128 0.80578 -0.31528 -0.04821 0.02644 Iteration 1 RMS(Cart)= 0.00492812 RMS(Int)= 0.00002054 Iteration 2 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78200 -0.00008 -0.00016 -0.00009 -0.00025 2.78175 R2 2.92069 -0.00002 0.00001 -0.00019 -0.00018 2.92051 R3 2.09385 0.00003 0.00004 -0.00002 0.00002 2.09387 R4 2.09536 -0.00002 0.00009 -0.00017 -0.00008 2.09528 R5 2.90728 -0.00005 -0.00019 -0.00013 -0.00032 2.90695 R6 2.53810 0.00003 0.00015 -0.00004 0.00011 2.53821 R7 2.88282 0.00003 -0.00005 0.00009 0.00004 2.88286 R8 2.98565 0.00001 -0.00023 0.00014 -0.00010 2.98554 R9 2.08570 0.00003 0.00000 -0.00004 -0.00004 2.08566 R10 2.91763 -0.00006 0.00003 -0.00006 -0.00003 2.91759 R11 2.09204 0.00002 0.00015 -0.00011 0.00004 2.09209 R12 2.08962 0.00001 -0.00013 0.00016 0.00003 2.08965 R13 2.90873 -0.00003 -0.00013 0.00003 -0.00010 2.90863 R14 2.09347 -0.00003 -0.00006 0.00002 -0.00005 2.09342 R15 2.08823 0.00002 -0.00008 0.00016 0.00008 2.08830 R16 2.09071 0.00004 -0.00003 0.00012 0.00009 2.09080 R17 2.08686 0.00000 -0.00016 0.00016 0.00000 2.08685 R18 2.78082 0.00021 0.00034 0.00006 0.00042 2.78124 R19 2.90619 0.00012 0.00023 -0.00009 0.00015 2.90634 R20 2.92209 0.00019 0.00049 -0.00002 0.00048 2.92258 R21 2.09110 0.00000 0.00013 -0.00005 0.00008 2.09118 R22 2.09618 0.00001 0.00005 0.00010 0.00014 2.09632 R23 2.91017 0.00009 0.00009 0.00000 0.00008 2.91025 R24 2.09238 -0.00003 0.00003 -0.00004 -0.00001 2.09237 R25 2.08747 0.00002 0.00010 0.00007 0.00017 2.08764 R26 2.91417 0.00008 -0.00005 -0.00009 -0.00015 2.91402 R27 2.08904 0.00003 0.00010 0.00006 0.00016 2.08920 R28 2.09168 -0.00001 0.00015 -0.00009 0.00006 2.09174 R29 2.87984 -0.00001 -0.00057 -0.00004 -0.00062 2.87921 R30 2.09346 0.00007 0.00012 -0.00003 0.00010 2.09356 R31 2.08603 0.00001 0.00007 0.00004 0.00010 2.08614 R32 2.08295 0.00006 0.00002 0.00003 0.00004 2.08299 A1 1.88991 0.00002 0.00017 -0.00007 0.00011 1.89002 A2 1.94264 -0.00003 -0.00019 0.00000 -0.00019 1.94244 A3 1.92827 0.00001 -0.00007 0.00013 0.00006 1.92833 A4 1.92577 0.00000 0.00001 -0.00007 -0.00007 1.92570 A5 1.92778 -0.00001 0.00008 -0.00012 -0.00004 1.92775 A6 1.84982 0.00001 -0.00001 0.00014 0.00013 1.84995 A7 2.15280 -0.00001 -0.00053 0.00023 -0.00031 2.15249 A8 1.64821 0.00004 0.00022 0.00002 0.00024 1.64845 A9 1.95953 -0.00001 0.00001 -0.00018 -0.00016 1.95937 A10 1.49306 0.00002 -0.00003 -0.00001 -0.00004 1.49302 A11 1.98280 0.00000 -0.00011 0.00021 0.00010 1.98290 A12 2.11931 0.00000 -0.00010 0.00006 -0.00004 2.11927 A13 1.92783 0.00000 0.00008 0.00005 0.00013 1.92796 A14 1.94597 -0.00001 0.00011 -0.00013 -0.00002 1.94594 A15 1.95401 0.00002 0.00025 -0.00013 0.00013 1.95414 A16 1.92990 -0.00001 -0.00020 0.00002 -0.00019 1.92971 A17 1.91143 -0.00001 0.00005 0.00002 0.00007 1.91150 A18 1.90482 0.00000 -0.00013 0.00010 -0.00003 1.90479 A19 1.91408 -0.00001 0.00004 -0.00008 -0.00004 1.91404 A20 1.84652 0.00001 -0.00002 0.00007 0.00006 1.84658 A21 1.97929 -0.00003 0.00030 -0.00021 0.00009 1.97938 A22 1.90307 0.00001 0.00003 -0.00001 0.00001 1.90308 A23 1.90865 0.00001 -0.00002 0.00003 0.00000 1.90865 A24 1.90048 0.00001 -0.00008 0.00019 0.00011 1.90058 A25 1.91297 0.00000 -0.00020 0.00003 -0.00018 1.91279 A26 1.85526 -0.00001 -0.00004 -0.00001 -0.00004 1.85521 A27 1.94984 -0.00001 0.00025 -0.00024 0.00002 1.94985 A28 1.91036 0.00002 0.00007 -0.00007 0.00000 1.91036 A29 1.91577 0.00000 -0.00003 0.00004 0.00001 1.91578 A30 1.91002 0.00000 -0.00016 0.00006 -0.00010 1.90992 A31 1.91796 -0.00001 -0.00013 0.00012 -0.00002 1.91794 A32 1.85759 0.00001 -0.00001 0.00011 0.00010 1.85769 A33 1.64749 -0.00005 -0.00035 0.00005 -0.00031 1.64718 A34 2.13873 0.00002 0.00094 -0.00002 0.00094 2.13967 A35 1.88103 -0.00004 0.00229 -0.00003 0.00229 1.88332 A36 1.95400 0.00003 -0.00078 0.00009 -0.00070 1.95331 A37 1.92553 0.00000 -0.00056 0.00004 -0.00054 1.92499 A38 1.92569 0.00003 -0.00044 -0.00007 -0.00051 1.92518 A39 1.92285 0.00000 -0.00066 0.00002 -0.00066 1.92218 A40 1.85524 -0.00002 0.00007 -0.00004 0.00004 1.85528 A41 1.96543 0.00004 0.00370 0.00008 0.00384 1.96927 A42 1.90176 -0.00005 -0.00102 0.00011 -0.00093 1.90083 A43 1.91265 0.00001 -0.00100 -0.00009 -0.00110 1.91154 A44 1.90779 -0.00004 -0.00087 -0.00001 -0.00089 1.90690 A45 1.91526 0.00002 -0.00109 -0.00004 -0.00115 1.91411 A46 1.85778 0.00001 0.00007 -0.00006 0.00002 1.85780 A47 1.96585 0.00003 0.00217 0.00008 0.00227 1.96812 A48 1.90965 0.00000 -0.00070 -0.00009 -0.00080 1.90885 A49 1.91029 -0.00002 -0.00054 0.00002 -0.00052 1.90977 A50 1.91123 0.00002 -0.00045 -0.00010 -0.00056 1.91067 A51 1.90918 -0.00004 -0.00054 0.00004 -0.00050 1.90868 A52 1.85430 0.00000 -0.00008 0.00005 -0.00002 1.85428 A53 1.90207 0.00006 0.00019 0.00009 0.00028 1.90235 A54 1.91761 0.00000 0.00027 -0.00008 0.00019 1.91780 A55 1.92625 -0.00001 -0.00013 -0.00010 -0.00023 1.92602 A56 1.92595 -0.00004 -0.00006 -0.00004 -0.00010 1.92585 A57 1.93606 -0.00002 -0.00022 0.00003 -0.00020 1.93587 A58 1.85573 0.00001 -0.00005 0.00010 0.00005 1.85578 A59 1.49440 -0.00001 0.00017 -0.00006 0.00011 1.49451 A60 2.11813 0.00001 0.00008 -0.00004 0.00003 2.11816 A61 1.95670 0.00000 -0.00005 -0.00004 -0.00009 1.95661 A62 1.91959 -0.00001 -0.00021 -0.00010 -0.00030 1.91930 A63 1.99965 0.00001 0.00016 -0.00002 0.00014 1.99979 A64 1.93703 0.00000 -0.00008 0.00019 0.00010 1.93713 A65 3.80101 0.00003 -0.00031 0.00025 -0.00006 3.80095 A66 3.78622 -0.00003 0.00059 0.00003 0.00063 3.78685 A67 2.99082 0.00001 0.00037 -0.00018 0.00019 2.99101 A68 2.97454 0.00002 0.00116 0.00038 0.00154 2.97608 D1 -0.32625 0.00001 0.00206 -0.00105 0.00101 -0.32525 D2 1.79345 0.00000 0.00207 -0.00120 0.00087 1.79432 D3 -2.43955 0.00000 0.00190 -0.00094 0.00095 -2.43861 D4 -0.63335 -0.00003 -0.00184 0.00066 -0.00119 -0.63453 D5 1.48497 -0.00003 -0.00183 0.00053 -0.00130 1.48367 D6 -2.76544 -0.00001 -0.00182 0.00064 -0.00118 -2.76662 D7 -2.76341 0.00000 -0.00172 0.00075 -0.00097 -2.76439 D8 -0.64510 0.00000 -0.00171 0.00062 -0.00109 -0.64619 D9 1.38769 0.00002 -0.00171 0.00074 -0.00097 1.38672 D10 1.48026 -0.00001 -0.00176 0.00069 -0.00107 1.47919 D11 -2.68461 0.00000 -0.00175 0.00056 -0.00119 -2.68580 D12 -0.65183 0.00001 -0.00175 0.00068 -0.00106 -0.65289 D13 -0.43254 0.00001 0.00194 -0.00144 0.00049 -0.43205 D14 1.90131 0.00001 0.00135 -0.00126 0.00008 1.90139 D15 -2.48552 0.00001 0.00131 -0.00109 0.00021 -2.48531 D16 0.47688 -0.00010 -0.00193 -0.00141 -0.00332 0.47356 D17 2.29572 -0.00002 -0.00405 -0.00148 -0.00554 2.29018 D18 -2.26232 0.00001 -0.00348 -0.00149 -0.00500 -2.26731 D19 -3.13807 -0.00009 -0.00347 -0.00084 -0.00428 3.14083 D20 -1.31923 -0.00001 -0.00559 -0.00092 -0.00651 -1.32573 D21 0.40592 0.00002 -0.00502 -0.00092 -0.00596 0.39996 D22 -1.34886 -0.00007 -0.00291 -0.00091 -0.00378 -1.35264 D23 0.46999 0.00001 -0.00503 -0.00098 -0.00601 0.46398 D24 2.19513 0.00004 -0.00446 -0.00099 -0.00546 2.18967 D25 0.85328 -0.00001 0.00095 -0.00006 0.00089 0.85417 D26 2.98653 0.00000 0.00082 -0.00002 0.00080 2.98733 D27 -1.35001 0.00000 0.00092 -0.00015 0.00077 -1.34924 D28 -2.13754 -0.00001 0.00058 0.00012 0.00070 -2.13684 D29 -0.00429 -0.00001 0.00046 0.00016 0.00061 -0.00368 D30 1.94236 -0.00001 0.00055 0.00003 0.00058 1.94294 D31 0.00441 0.00001 -0.00047 -0.00016 -0.00063 0.00378 D32 0.94378 -0.00006 -0.00703 -0.00006 -0.00708 0.93670 D33 2.94609 0.00000 -0.00666 -0.00006 -0.00672 2.93938 D34 -1.40019 0.00001 -0.00810 -0.00007 -0.00817 -1.40835 D35 -0.31694 0.00000 -0.00422 0.00162 -0.00261 -0.31955 D36 1.81116 0.00002 -0.00437 0.00168 -0.00269 1.80847 D37 -2.44388 0.00002 -0.00448 0.00179 -0.00269 -2.44657 D38 -2.04026 -0.00001 -0.00414 0.00173 -0.00242 -2.04268 D39 0.08784 0.00000 -0.00428 0.00178 -0.00250 0.08533 D40 2.11598 0.00000 -0.00439 0.00189 -0.00250 2.11348 D41 1.91578 0.00000 -0.00430 0.00180 -0.00250 1.91328 D42 -2.23931 0.00001 -0.00444 0.00186 -0.00258 -2.24189 D43 -0.21116 0.00001 -0.00455 0.00197 -0.00258 -0.21374 D44 0.00375 0.00001 -0.00040 -0.00014 -0.00054 0.00321 D45 -1.92970 0.00002 -0.00027 0.00002 -0.00026 -1.92996 D46 2.00694 0.00002 -0.00016 -0.00019 -0.00035 2.00659 D47 1.98380 0.00001 -0.00042 -0.00035 -0.00076 1.98303 D48 0.05035 0.00002 -0.00029 -0.00019 -0.00049 0.04986 D49 -2.29619 0.00002 -0.00018 -0.00040 -0.00058 -2.29677 D50 -1.97967 0.00000 -0.00028 -0.00035 -0.00062 -1.98029 D51 2.37007 0.00002 -0.00015 -0.00020 -0.00035 2.36972 D52 0.02353 0.00001 -0.00004 -0.00040 -0.00044 0.02309 D53 -0.58190 -0.00001 0.00444 -0.00192 0.00252 -0.57939 D54 1.53872 -0.00001 0.00455 -0.00183 0.00272 1.54144 D55 -2.72264 0.00000 0.00451 -0.00183 0.00268 -2.71996 D56 -2.72431 -0.00002 0.00462 -0.00193 0.00269 -2.72162 D57 -0.60369 -0.00002 0.00474 -0.00184 0.00290 -0.60079 D58 1.41814 -0.00001 0.00469 -0.00184 0.00286 1.42099 D59 1.54352 -0.00002 0.00469 -0.00203 0.00266 1.54618 D60 -2.61905 -0.00002 0.00481 -0.00194 0.00287 -2.61618 D61 -0.59722 -0.00001 0.00477 -0.00194 0.00282 -0.59440 D62 1.13746 0.00002 -0.00149 0.00083 -0.00065 1.13680 D63 -0.98105 0.00000 -0.00163 0.00103 -0.00060 -0.98165 D64 -3.01490 0.00000 -0.00145 0.00080 -0.00065 -3.01554 D65 -0.98461 0.00001 -0.00166 0.00086 -0.00081 -0.98542 D66 -3.10312 0.00000 -0.00181 0.00106 -0.00075 -3.10387 D67 1.14622 0.00000 -0.00163 0.00083 -0.00080 1.14542 D68 -3.00738 0.00001 -0.00146 0.00074 -0.00072 -3.00809 D69 1.15730 0.00000 -0.00161 0.00095 -0.00066 1.15664 D70 -0.87655 0.00000 -0.00142 0.00071 -0.00071 -0.87726 D71 0.80239 -0.00004 -0.00721 0.00020 -0.00702 0.79537 D72 2.92319 -0.00001 -0.00671 0.00015 -0.00656 2.91662 D73 -1.29767 -0.00001 -0.00749 0.00017 -0.00731 -1.30498 D74 -0.00429 -0.00001 0.00046 0.00016 0.00062 -0.00368 D75 2.12220 -0.00001 0.00057 0.00008 0.00065 2.12285 D76 -1.96497 0.00000 0.00041 0.00023 0.00065 -1.96433 D77 -2.97883 -0.00002 -0.00070 -0.00022 -0.00093 -2.97976 D78 -0.85234 -0.00002 -0.00058 -0.00030 -0.00089 -0.85323 D79 1.34367 -0.00002 -0.00074 -0.00015 -0.00089 1.34278 D80 -0.83665 0.00010 0.01201 0.00015 0.01216 -0.82449 D81 1.28315 0.00004 0.01263 0.00027 0.01291 1.29606 D82 -2.97370 0.00004 0.01158 0.00021 0.01180 -2.96190 D83 -2.97497 0.00007 0.01177 0.00010 0.01187 -2.96310 D84 -0.85516 0.00001 0.01239 0.00022 0.01262 -0.84255 D85 1.17117 0.00000 0.01134 0.00017 0.01150 1.18268 D86 1.26509 0.00008 0.01235 0.00019 0.01252 1.27762 D87 -2.89829 0.00002 0.01297 0.00030 0.01327 -2.88501 D88 -0.87195 0.00001 0.01192 0.00025 0.01216 -0.85979 D89 1.01894 -0.00011 -0.01039 -0.00034 -0.01072 1.00822 D90 -3.13422 -0.00007 -0.01000 -0.00048 -0.01047 3.13849 D91 -1.10892 -0.00007 -0.01079 -0.00046 -0.01125 -1.12017 D92 -1.09743 -0.00005 -0.01094 -0.00053 -0.01147 -1.10889 D93 1.03260 0.00000 -0.01055 -0.00067 -0.01122 1.02138 D94 3.05790 -0.00001 -0.01134 -0.00065 -0.01199 3.04591 D95 -3.12867 -0.00005 -0.00991 -0.00043 -0.01033 -3.13900 D96 -0.99864 -0.00001 -0.00951 -0.00057 -0.01008 -1.00872 D97 1.02665 -0.00001 -0.01031 -0.00055 -0.01085 1.01580 D98 -1.02021 0.00004 0.00242 0.00019 0.00260 -1.01761 D99 1.09196 0.00003 0.00264 0.00014 0.00278 1.09474 D100 3.13287 0.00004 0.00266 0.00015 0.00281 3.13568 D101 3.13384 0.00000 0.00217 0.00032 0.00249 3.13633 D102 -1.03717 -0.00001 0.00239 0.00027 0.00266 -1.03451 D103 1.00374 0.00000 0.00241 0.00029 0.00269 1.00643 D104 1.10828 0.00001 0.00282 0.00030 0.00311 1.11139 D105 -3.06273 0.00000 0.00303 0.00025 0.00329 -3.05944 D106 -1.02182 0.00001 0.00306 0.00026 0.00332 -1.01850 D107 2.56944 -0.00001 0.00303 -0.00005 0.00299 2.57244 D108 0.87178 0.00001 0.00293 0.00010 0.00303 0.87481 D109 -1.35935 0.00000 0.00294 0.00006 0.00301 -1.35634 D110 0.46238 -0.00002 0.00261 0.00002 0.00264 0.46502 D111 -1.23528 0.00000 0.00251 0.00017 0.00268 -1.23260 D112 2.81678 -0.00002 0.00252 0.00013 0.00265 2.81943 D113 -1.58958 0.00000 0.00285 -0.00010 0.00276 -1.58682 D114 2.99594 0.00002 0.00275 0.00006 0.00280 2.99874 D115 0.76481 0.00001 0.00276 0.00002 0.00278 0.76759 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035567 0.001800 NO RMS Displacement 0.004926 0.001200 NO Predicted change in Energy=-5.132245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720020 -0.612630 0.083271 2 6 0 -0.614947 0.178420 -0.482374 3 6 0 -0.818782 1.526213 -1.195291 4 6 0 -1.697732 2.478630 -0.390534 5 6 0 -2.521707 1.735846 0.683263 6 6 0 -2.941881 0.317262 0.258823 7 1 0 -1.978401 -1.468502 -0.571288 8 1 0 -1.081084 3.256832 0.099142 9 1 0 -1.925566 1.669853 1.614636 10 1 0 -3.505064 0.369239 -0.692098 11 6 0 0.724849 0.271719 -0.464215 12 6 0 1.920940 -0.337134 0.139744 13 6 0 2.649630 0.755323 0.956687 14 6 0 2.811636 2.074704 0.179061 15 6 0 1.464240 2.661176 -0.288315 16 6 0 0.756883 1.638464 -1.168718 17 1 0 1.664241 -1.195377 0.789440 18 1 0 2.080604 0.947212 1.886935 19 1 0 3.334371 2.813048 0.814554 20 1 0 0.837588 2.912159 0.590135 21 1 0 -1.424043 -1.051542 1.057507 22 1 0 -3.631871 -0.110071 1.007695 23 1 0 -3.419969 2.329752 0.931474 24 1 0 -2.378441 3.019576 -1.073755 25 1 0 -1.199859 1.427717 -2.226409 26 1 0 1.191045 1.622042 -2.181751 27 1 0 1.625898 3.606767 -0.834576 28 1 0 3.463135 1.906327 -0.699817 29 1 0 3.641987 0.383057 1.268267 30 1 0 2.591150 -0.734073 -0.650106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472039 0.000000 3 C 2.649830 1.538294 0.000000 4 C 3.127439 2.543979 1.525544 0.000000 5 C 2.553043 2.723971 2.544182 1.543924 0.000000 6 C 1.545465 2.446073 2.843160 2.577030 1.539180 7 H 1.108028 2.139921 3.271455 3.961225 3.483810 8 H 3.921891 3.167344 2.177016 1.107084 2.174854 9 H 2.756276 2.887827 3.023458 2.174106 1.107789 10 H 2.179827 2.903993 2.967811 2.794087 2.173988 11 C 2.656915 1.343163 2.119204 3.277924 3.741724 12 C 3.651804 2.661494 3.572179 4.615681 4.932521 13 C 4.661329 3.614025 4.153934 4.866657 5.270571 14 C 5.269426 3.971759 3.920411 4.563113 5.367830 15 C 4.582073 3.244188 2.706093 3.168886 4.205707 16 C 3.573507 2.117715 1.579882 2.708613 3.766758 17 H 3.505922 2.949496 4.184689 5.117962 5.111311 18 H 4.486764 3.670240 4.271042 4.669896 4.822036 19 H 6.149546 4.921423 4.790000 5.185184 5.955774 20 H 4.384336 3.276196 2.802170 2.752727 3.560512 21 H 1.108775 2.130416 3.476530 3.825421 3.019016 22 H 2.182269 3.377183 3.929891 3.520982 2.178332 23 H 3.502411 3.807275 3.454704 2.176228 1.105083 24 H 3.868481 3.395853 2.162739 1.105793 2.180734 25 H 3.125412 2.223629 1.103686 2.173185 3.210672 26 H 4.312584 2.869414 2.240913 3.505315 4.691032 27 H 5.462684 4.110839 3.230368 3.537850 4.796541 28 H 5.815794 4.434377 4.327216 5.201705 6.144941 29 H 5.580925 4.607397 5.222488 5.971235 6.337459 30 H 4.374789 3.337640 4.127198 5.365012 5.832639 6 7 8 9 10 6 C 0.000000 7 H 2.192336 0.000000 8 H 3.482691 4.856279 0.000000 9 H 2.168093 3.824962 2.351250 0.000000 10 H 1.106403 2.392194 3.852264 3.083413 0.000000 11 C 3.737615 3.216737 3.534072 3.647068 4.237170 12 C 4.908100 4.121943 4.682989 4.582457 5.534658 13 C 5.651895 5.357124 4.572872 4.711866 6.383402 14 C 6.016472 6.005147 4.069040 4.966475 6.600624 15 C 5.020677 5.383874 2.642651 4.011824 5.487258 16 C 4.179032 4.182337 2.757663 3.865693 4.472393 17 H 4.877089 3.898079 5.275935 4.666606 5.600419 18 H 5.317231 5.324853 4.304279 4.079921 6.179414 19 H 6.777103 6.962598 4.494997 5.441871 7.417552 20 H 4.596481 5.335624 2.010267 3.198116 5.193187 21 H 2.194391 1.770351 4.426982 2.822748 3.067635 22 H 1.104314 2.659415 4.320651 2.539288 1.770626 23 H 2.175119 4.331645 2.650026 1.770711 2.546928 24 H 3.065246 4.533801 1.764969 3.042088 2.905035 25 H 3.231738 3.425440 2.961073 3.916492 2.964533 26 H 4.973925 4.710673 3.610759 4.912037 5.083505 27 H 5.734193 6.230461 2.884793 4.728972 6.068662 28 H 6.668459 6.404397 4.807507 5.869473 7.135720 29 H 6.661128 6.196853 5.650914 5.724811 7.411043 30 H 5.704901 4.628866 5.474851 5.595413 6.195393 11 12 13 14 15 11 C 0.000000 12 C 1.471769 0.000000 13 C 2.440823 1.546560 0.000000 14 C 2.831827 2.571352 1.540038 0.000000 15 C 2.507418 3.062952 2.566604 1.542033 0.000000 16 C 1.537967 2.640093 2.979896 2.495761 1.523615 17 H 2.146271 1.106607 2.191847 3.518880 4.009310 18 H 2.796832 2.174330 1.107236 2.173127 2.837127 19 H 3.860467 3.518069 2.173317 1.105556 2.176413 20 H 2.845397 3.454622 2.840739 2.183387 1.107863 21 H 2.946930 3.541409 4.457548 5.337234 4.892616 22 H 4.614465 5.624820 6.341038 6.854099 5.943888 23 H 4.833525 6.021995 6.270526 6.282044 5.045119 24 H 4.189590 5.587912 5.876312 5.422106 3.938473 25 H 2.854147 4.295668 5.040117 4.721967 3.517819 26 H 2.233974 3.124173 3.567698 2.899078 2.177047 27 H 3.474421 4.073169 3.519572 2.186470 1.103937 28 H 3.197759 2.848921 2.174996 1.106900 2.175939 29 H 3.394640 2.180422 1.104733 2.176585 3.515018 30 H 2.128204 1.109327 2.191690 2.936896 3.595627 16 17 18 19 20 16 C 0.000000 17 H 3.562070 0.000000 18 H 3.401041 2.443060 0.000000 19 H 3.457811 4.342515 2.490637 0.000000 20 H 2.173102 4.194631 2.662291 2.508807 0.000000 21 H 4.116874 3.103232 4.118922 6.134866 4.587410 22 H 5.201472 5.410575 5.875652 7.557146 5.411496 23 H 4.725968 6.188369 5.751576 6.772618 4.310742 24 H 3.427353 6.130303 5.739639 6.020348 3.622556 25 H 2.234270 4.917218 5.283173 5.632569 3.779904 26 H 1.102271 4.121862 4.219113 3.871716 3.077773 27 H 2.177396 5.069466 3.832311 2.503697 1.770230 28 H 2.759604 3.882586 3.085867 1.769758 3.093408 29 H 3.979795 2.575308 1.771704 2.491052 3.836779 30 H 3.043424 1.773205 3.086090 3.908922 4.231806 21 22 23 24 25 21 H 0.000000 22 H 2.400698 0.000000 23 H 3.928454 2.450194 0.000000 24 H 4.693310 3.962097 2.362537 0.000000 25 H 4.120811 4.328846 3.964187 2.291655 0.000000 26 H 4.947679 6.036000 5.608428 3.990236 2.399203 27 H 5.880643 6.697237 5.496405 4.054224 3.830190 28 H 5.976762 7.571035 7.086432 5.958453 4.929813 29 H 5.269455 7.295209 7.333094 6.977238 6.061975 30 H 4.374758 6.470215 6.929789 6.242291 4.640023 26 27 28 29 30 26 H 0.000000 27 H 2.437850 0.000000 28 H 2.727515 2.507010 0.000000 29 H 4.409628 4.344982 2.495134 0.000000 30 H 3.139667 4.450689 2.781104 2.456093 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855742 1.557595 0.098165 2 6 0 -0.698674 0.758877 0.534217 3 6 0 -0.800354 -0.718153 0.951819 4 6 0 -1.576555 -1.553248 -0.061796 5 6 0 -2.438733 -0.675124 -0.994133 6 6 0 -2.988737 0.588266 -0.308264 7 1 0 -2.200854 2.237944 0.901751 8 1 0 -0.884788 -2.162792 -0.674616 9 1 0 -1.830973 -0.372409 -1.869454 10 1 0 -3.565293 0.297872 0.590281 11 6 0 0.644257 0.779100 0.548884 12 6 0 1.795784 1.592598 0.126615 13 6 0 2.633208 0.752403 -0.865676 14 6 0 2.892098 -0.680782 -0.365005 15 6 0 1.590819 -1.456653 -0.077671 16 6 0 0.779327 -0.695767 0.963451 17 1 0 1.479702 2.542147 -0.345643 18 1 0 2.102666 0.709793 -1.836595 19 1 0 3.489963 -1.229157 -1.116070 20 1 0 1.006888 -1.572132 -1.012043 21 1 0 -1.578262 2.208793 -0.755256 22 1 0 -3.697080 1.102944 -0.981218 23 1 0 -3.276895 -1.275846 -1.391406 24 1 0 -2.222282 -2.275344 0.471489 25 1 0 -1.210216 -0.863538 1.966215 26 1 0 1.188945 -0.852092 1.974775 27 1 0 1.821966 -2.477889 0.272078 28 1 0 3.507902 -0.643984 0.554049 29 1 0 3.596064 1.258943 -1.057407 30 1 0 2.412366 1.872082 1.005433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7584425 0.7042130 0.5952736 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4664386553 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000151 0.000134 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837550951866E-02 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 1.0002 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 0.000032721 0.000003232 0.000048545 2 6 0.000015033 0.000027267 -0.000013869 3 6 0.000031547 -0.000030120 0.000054204 4 6 -0.000028936 0.000011082 0.000027063 5 6 0.000028341 0.000024063 0.000014127 6 6 -0.000053280 -0.000011683 -0.000000907 7 1 -0.000000329 -0.000005491 -0.000054861 8 1 -0.000017759 0.000036169 -0.000005992 9 1 0.000003131 -0.000023553 -0.000023918 10 1 -0.000008270 0.000010802 -0.000020885 11 6 0.000037537 -0.000035437 0.000031425 12 6 -0.000045828 -0.000011098 -0.000018459 13 6 -0.000015368 0.000043526 0.000014091 14 6 -0.000010575 -0.000022464 -0.000025559 15 6 0.000049847 -0.000025784 -0.000019583 16 6 -0.000027066 -0.000001914 -0.000007695 17 1 0.000003830 0.000025958 0.000002647 18 1 0.000001951 -0.000004164 0.000003131 19 1 0.000002511 0.000013787 0.000015785 20 1 -0.000030924 0.000010495 0.000046700 21 1 -0.000008788 -0.000011952 0.000004193 22 1 0.000002813 0.000007477 0.000011694 23 1 0.000008608 0.000013686 0.000030825 24 1 -0.000003153 -0.000037478 -0.000022379 25 1 -0.000010556 -0.000007558 -0.000040993 26 1 0.000025454 0.000013585 -0.000055537 27 1 -0.000002658 0.000005886 -0.000000915 28 1 0.000007698 0.000005320 0.000005830 29 1 0.000020108 -0.000019951 -0.000009546 30 1 -0.000007639 -0.000003686 0.000010838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055537 RMS 0.000023872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060864 RMS 0.000011344 Search for a local minimum. Step number 24 out of a maximum of 180 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 19 20 21 22 23 24 DE= -5.33D-06 DEPred=-5.13D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 2.1213D+00 1.7327D-01 Trust test= 1.04D+00 RLast= 5.78D-02 DXMaxT set to 1.26D+00 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00134 0.00214 0.00332 0.00417 0.00560 Eigenvalues --- 0.00858 0.01280 0.02281 0.02402 0.02475 Eigenvalues --- 0.02683 0.02986 0.03116 0.03386 0.03890 Eigenvalues --- 0.03992 0.04156 0.04320 0.04587 0.04699 Eigenvalues --- 0.05003 0.05048 0.05333 0.05449 0.05770 Eigenvalues --- 0.05847 0.05910 0.06596 0.07030 0.07215 Eigenvalues --- 0.07752 0.07847 0.08113 0.08206 0.08466 Eigenvalues --- 0.08753 0.08780 0.08862 0.08953 0.08988 Eigenvalues --- 0.09402 0.09745 0.11000 0.11657 0.11926 Eigenvalues --- 0.12224 0.12322 0.13368 0.15757 0.16789 Eigenvalues --- 0.17878 0.18417 0.18789 0.19828 0.20489 Eigenvalues --- 0.21066 0.21508 0.22159 0.24122 0.24334 Eigenvalues --- 0.26182 0.26502 0.26779 0.27321 0.28843 Eigenvalues --- 0.30740 0.32189 0.33519 0.33810 0.34415 Eigenvalues --- 0.35386 0.37255 0.38097 0.38263 0.40044 Eigenvalues --- 0.42389 0.43910 0.46880 0.48102 0.50364 Eigenvalues --- 0.53924 0.61401 0.64743 0.66369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.53287593D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46499 -0.18666 -0.31370 0.01737 0.01800 Iteration 1 RMS(Cart)= 0.00174832 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78175 0.00001 -0.00005 0.00001 -0.00005 2.78171 R2 2.92051 0.00003 -0.00007 0.00023 0.00016 2.92067 R3 2.09387 0.00004 -0.00003 0.00005 0.00002 2.09389 R4 2.09528 0.00001 -0.00005 0.00013 0.00008 2.09536 R5 2.90695 -0.00002 -0.00002 -0.00002 -0.00004 2.90692 R6 2.53821 0.00000 -0.00002 0.00000 -0.00002 2.53819 R7 2.88286 0.00003 0.00001 0.00007 0.00008 2.88294 R8 2.98554 0.00001 0.00010 0.00015 0.00026 2.98580 R9 2.08566 0.00004 -0.00010 0.00003 -0.00006 2.08560 R10 2.91759 -0.00001 -0.00008 -0.00002 -0.00010 2.91749 R11 2.09209 0.00001 -0.00019 -0.00006 -0.00026 2.09183 R12 2.08965 0.00000 0.00008 -0.00007 0.00001 2.08965 R13 2.90863 0.00002 -0.00006 -0.00001 -0.00007 2.90855 R14 2.09342 -0.00002 0.00006 -0.00004 0.00002 2.09344 R15 2.08830 0.00001 0.00005 -0.00008 -0.00003 2.08828 R16 2.09080 0.00002 0.00002 0.00001 0.00003 2.09083 R17 2.08685 0.00000 0.00006 -0.00010 -0.00004 2.08681 R18 2.78124 -0.00004 0.00008 -0.00003 0.00004 2.78128 R19 2.90634 0.00001 -0.00012 0.00004 -0.00008 2.90626 R20 2.92258 0.00001 -0.00005 0.00002 -0.00003 2.92254 R21 2.09118 -0.00002 -0.00005 -0.00004 -0.00009 2.09109 R22 2.09632 -0.00001 0.00010 -0.00003 0.00007 2.09639 R23 2.91025 0.00000 0.00002 0.00002 0.00005 2.91030 R24 2.09237 0.00000 -0.00003 -0.00002 -0.00004 2.09233 R25 2.08764 0.00002 0.00003 0.00004 0.00007 2.08771 R26 2.91402 0.00000 0.00004 0.00010 0.00014 2.91416 R27 2.08920 0.00002 0.00001 0.00005 0.00005 2.08925 R28 2.09174 0.00000 -0.00003 0.00000 -0.00003 2.09171 R29 2.87921 0.00002 -0.00006 -0.00001 -0.00007 2.87915 R30 2.09356 0.00006 -0.00012 0.00001 -0.00011 2.09345 R31 2.08614 0.00001 0.00003 0.00001 0.00004 2.08618 R32 2.08299 0.00006 -0.00006 0.00003 -0.00003 2.08296 A1 1.89002 0.00001 -0.00001 0.00004 0.00003 1.89005 A2 1.94244 -0.00002 0.00009 -0.00019 -0.00010 1.94235 A3 1.92833 0.00001 -0.00003 0.00002 -0.00001 1.92832 A4 1.92570 0.00001 -0.00002 0.00003 0.00001 1.92571 A5 1.92775 -0.00001 0.00000 0.00005 0.00006 1.92780 A6 1.84995 0.00000 -0.00003 0.00004 0.00001 1.84996 A7 2.15249 -0.00001 0.00022 0.00003 0.00024 2.15274 A8 1.64845 0.00001 -0.00003 0.00004 0.00001 1.64846 A9 1.95937 0.00000 -0.00004 0.00006 0.00002 1.95938 A10 1.49302 0.00000 -0.00001 -0.00001 -0.00003 1.49299 A11 1.98290 0.00000 0.00017 0.00002 0.00019 1.98309 A12 2.11927 0.00000 0.00007 0.00003 0.00009 2.11937 A13 1.92796 0.00000 -0.00001 -0.00002 -0.00003 1.92793 A14 1.94594 0.00000 -0.00014 -0.00007 -0.00021 1.94573 A15 1.95414 0.00001 0.00001 -0.00004 -0.00003 1.95410 A16 1.92971 0.00000 0.00003 0.00009 0.00012 1.92983 A17 1.91150 -0.00001 -0.00005 -0.00013 -0.00017 1.91132 A18 1.90479 0.00000 0.00008 0.00014 0.00023 1.90502 A19 1.91404 0.00000 -0.00011 -0.00007 -0.00018 1.91386 A20 1.84658 0.00000 0.00003 0.00001 0.00004 1.84662 A21 1.97938 -0.00001 -0.00005 -0.00024 -0.00030 1.97908 A22 1.90308 0.00000 0.00001 0.00007 0.00008 1.90316 A23 1.90865 0.00001 -0.00002 0.00010 0.00008 1.90873 A24 1.90058 0.00001 0.00004 0.00004 0.00008 1.90067 A25 1.91279 0.00000 0.00005 0.00005 0.00010 1.91289 A26 1.85521 0.00000 -0.00002 -0.00001 -0.00003 1.85518 A27 1.94985 -0.00001 0.00000 -0.00006 -0.00005 1.94980 A28 1.91036 0.00001 -0.00003 0.00010 0.00007 1.91043 A29 1.91578 0.00000 -0.00005 0.00009 0.00004 1.91582 A30 1.90992 -0.00001 0.00009 -0.00012 -0.00003 1.90989 A31 1.91794 0.00000 0.00000 -0.00003 -0.00003 1.91791 A32 1.85769 0.00000 -0.00002 0.00002 0.00000 1.85769 A33 1.64718 -0.00001 0.00007 0.00002 0.00009 1.64728 A34 2.13967 0.00001 -0.00015 0.00004 -0.00011 2.13955 A35 1.88332 0.00001 -0.00002 0.00007 0.00005 1.88337 A36 1.95331 0.00000 0.00012 0.00001 0.00013 1.95343 A37 1.92499 -0.00001 -0.00009 -0.00004 -0.00012 1.92487 A38 1.92518 0.00000 0.00006 -0.00002 0.00004 1.92522 A39 1.92218 0.00000 -0.00006 -0.00003 -0.00008 1.92210 A40 1.85528 0.00000 -0.00002 0.00001 -0.00002 1.85526 A41 1.96927 0.00000 0.00006 0.00001 0.00006 1.96933 A42 1.90083 0.00000 0.00013 -0.00001 0.00012 1.90095 A43 1.91154 -0.00001 -0.00004 -0.00007 -0.00010 1.91144 A44 1.90690 0.00000 -0.00003 0.00004 0.00002 1.90692 A45 1.91411 0.00000 -0.00008 0.00001 -0.00007 1.91404 A46 1.85780 0.00000 -0.00005 0.00002 -0.00003 1.85777 A47 1.96812 -0.00001 0.00019 -0.00005 0.00013 1.96826 A48 1.90885 0.00000 -0.00009 -0.00006 -0.00015 1.90870 A49 1.90977 0.00001 -0.00004 0.00002 -0.00002 1.90975 A50 1.91067 0.00000 -0.00017 0.00000 -0.00017 1.91050 A51 1.90868 0.00000 0.00001 0.00007 0.00008 1.90876 A52 1.85428 0.00000 0.00011 0.00002 0.00013 1.85440 A53 1.90235 0.00000 0.00015 0.00005 0.00020 1.90255 A54 1.91780 0.00000 -0.00006 -0.00001 -0.00007 1.91773 A55 1.92602 0.00000 -0.00016 0.00005 -0.00011 1.92591 A56 1.92585 0.00000 -0.00004 -0.00001 -0.00005 1.92580 A57 1.93587 0.00000 -0.00001 -0.00008 -0.00009 1.93578 A58 1.85578 0.00000 0.00011 -0.00001 0.00011 1.85588 A59 1.49451 0.00000 -0.00003 -0.00004 -0.00007 1.49444 A60 2.11816 0.00000 -0.00007 -0.00006 -0.00013 2.11802 A61 1.95661 0.00000 -0.00003 0.00000 -0.00003 1.95658 A62 1.91930 -0.00001 0.00005 -0.00002 0.00002 1.91932 A63 1.99979 0.00001 -0.00014 0.00008 -0.00006 1.99973 A64 1.93713 0.00000 0.00016 0.00004 0.00020 1.93733 A65 3.80095 0.00000 0.00019 0.00006 0.00025 3.80120 A66 3.78685 0.00000 -0.00008 0.00006 -0.00002 3.78683 A67 2.99101 0.00000 -0.00029 -0.00013 -0.00042 2.99059 A68 2.97608 0.00000 0.00024 -0.00028 -0.00004 2.97604 D1 -0.32525 0.00000 -0.00066 -0.00126 -0.00192 -0.32717 D2 1.79432 0.00000 -0.00063 -0.00131 -0.00195 1.79237 D3 -2.43861 0.00000 -0.00064 -0.00136 -0.00200 -2.44061 D4 -0.63453 0.00000 0.00070 0.00109 0.00179 -0.63274 D5 1.48367 -0.00001 0.00080 0.00097 0.00177 1.48543 D6 -2.76662 0.00000 0.00073 0.00111 0.00184 -2.76477 D7 -2.76439 0.00001 0.00061 0.00128 0.00189 -2.76250 D8 -0.64619 0.00000 0.00070 0.00116 0.00186 -0.64432 D9 1.38672 0.00001 0.00064 0.00130 0.00193 1.38865 D10 1.47919 0.00001 0.00066 0.00118 0.00183 1.48102 D11 -2.68580 0.00000 0.00075 0.00106 0.00181 -2.68399 D12 -0.65289 0.00001 0.00069 0.00120 0.00188 -0.65101 D13 -0.43205 -0.00001 -0.00082 -0.00138 -0.00220 -0.43425 D14 1.90139 -0.00001 -0.00049 -0.00120 -0.00169 1.89970 D15 -2.48531 0.00000 -0.00056 -0.00119 -0.00175 -2.48706 D16 0.47356 0.00000 -0.00053 -0.00166 -0.00219 0.47137 D17 2.29018 -0.00001 -0.00033 -0.00173 -0.00206 2.28812 D18 -2.26731 -0.00001 -0.00031 -0.00181 -0.00212 -2.26943 D19 3.14083 -0.00001 0.00009 -0.00097 -0.00089 3.13995 D20 -1.32573 -0.00001 0.00029 -0.00105 -0.00075 -1.32649 D21 0.39996 -0.00001 0.00031 -0.00113 -0.00081 0.39914 D22 -1.35264 0.00000 -0.00014 -0.00121 -0.00135 -1.35399 D23 0.46398 0.00000 0.00007 -0.00128 -0.00122 0.46276 D24 2.18967 0.00000 0.00008 -0.00136 -0.00128 2.18839 D25 0.85417 0.00000 -0.00040 -0.00024 -0.00064 0.85354 D26 2.98733 0.00000 -0.00034 -0.00021 -0.00054 2.98679 D27 -1.34924 0.00000 -0.00048 -0.00029 -0.00077 -1.35001 D28 -2.13684 0.00000 -0.00011 -0.00011 -0.00022 -2.13706 D29 -0.00368 0.00000 -0.00005 -0.00008 -0.00012 -0.00380 D30 1.94294 0.00000 -0.00019 -0.00016 -0.00035 1.94259 D31 0.00378 0.00000 0.00005 0.00008 0.00013 0.00390 D32 0.93670 0.00000 0.00049 0.00002 0.00051 0.93721 D33 2.93938 0.00000 0.00065 -0.00002 0.00062 2.94000 D34 -1.40835 0.00000 0.00072 -0.00002 0.00070 -1.40765 D35 -0.31955 0.00001 0.00132 0.00185 0.00317 -0.31638 D36 1.80847 0.00001 0.00146 0.00207 0.00353 1.81200 D37 -2.44657 0.00001 0.00149 0.00205 0.00354 -2.44303 D38 -2.04268 0.00001 0.00134 0.00181 0.00315 -2.03953 D39 0.08533 0.00001 0.00147 0.00203 0.00350 0.08884 D40 2.11348 0.00001 0.00150 0.00202 0.00352 2.11700 D41 1.91328 0.00000 0.00150 0.00192 0.00342 1.91670 D42 -2.24189 0.00001 0.00164 0.00214 0.00377 -2.23811 D43 -0.21374 0.00000 0.00167 0.00212 0.00379 -0.20995 D44 0.00321 0.00000 0.00004 0.00007 0.00011 0.00332 D45 -1.92996 0.00001 0.00001 0.00012 0.00014 -1.92982 D46 2.00659 0.00001 -0.00013 0.00014 0.00001 2.00660 D47 1.98303 0.00000 -0.00001 0.00014 0.00013 1.98316 D48 0.04986 0.00001 -0.00004 0.00020 0.00016 0.05002 D49 -2.29677 0.00001 -0.00018 0.00021 0.00003 -2.29674 D50 -1.98029 0.00000 -0.00012 0.00005 -0.00007 -1.98036 D51 2.36972 0.00001 -0.00015 0.00011 -0.00003 2.36969 D52 0.02309 0.00001 -0.00029 0.00013 -0.00017 0.02292 D53 -0.57939 -0.00002 -0.00122 -0.00202 -0.00324 -0.58263 D54 1.54144 -0.00002 -0.00120 -0.00208 -0.00328 1.53816 D55 -2.71996 -0.00001 -0.00123 -0.00200 -0.00323 -2.72319 D56 -2.72162 -0.00002 -0.00132 -0.00221 -0.00353 -2.72515 D57 -0.60079 -0.00002 -0.00131 -0.00226 -0.00357 -0.60436 D58 1.42099 -0.00002 -0.00134 -0.00218 -0.00352 1.41747 D59 1.54618 -0.00002 -0.00135 -0.00226 -0.00361 1.54257 D60 -2.61618 -0.00002 -0.00133 -0.00232 -0.00365 -2.61983 D61 -0.59440 -0.00002 -0.00137 -0.00224 -0.00360 -0.59800 D62 1.13680 0.00001 0.00020 0.00048 0.00068 1.13748 D63 -0.98165 0.00000 0.00017 0.00047 0.00064 -0.98101 D64 -3.01554 0.00000 0.00014 0.00053 0.00067 -3.01487 D65 -0.98542 0.00001 0.00020 0.00052 0.00072 -0.98470 D66 -3.10387 0.00000 0.00017 0.00051 0.00068 -3.10319 D67 1.14542 0.00000 0.00014 0.00057 0.00071 1.14614 D68 -3.00809 0.00001 0.00017 0.00048 0.00065 -3.00744 D69 1.15664 0.00000 0.00015 0.00047 0.00062 1.15726 D70 -0.87726 0.00000 0.00012 0.00053 0.00065 -0.87661 D71 0.79537 0.00000 0.00052 -0.00015 0.00037 0.79575 D72 2.91662 0.00000 0.00066 -0.00012 0.00054 2.91716 D73 -1.30498 0.00000 0.00065 -0.00013 0.00052 -1.30446 D74 -0.00368 0.00000 -0.00005 -0.00008 -0.00012 -0.00380 D75 2.12285 0.00000 -0.00013 -0.00016 -0.00029 2.12256 D76 -1.96433 0.00000 0.00002 -0.00007 -0.00005 -1.96438 D77 -2.97976 0.00000 -0.00029 0.00020 -0.00009 -2.97984 D78 -0.85323 0.00000 -0.00037 0.00012 -0.00025 -0.85348 D79 1.34278 0.00000 -0.00023 0.00022 -0.00001 1.34277 D80 -0.82449 0.00000 -0.00009 0.00010 0.00000 -0.82449 D81 1.29606 0.00000 0.00001 0.00015 0.00015 1.29621 D82 -2.96190 0.00000 0.00000 0.00013 0.00013 -2.96178 D83 -2.96310 0.00000 -0.00027 0.00006 -0.00021 -2.96331 D84 -0.84255 0.00000 -0.00017 0.00011 -0.00006 -0.84261 D85 1.18268 0.00000 -0.00018 0.00009 -0.00009 1.18259 D86 1.27762 0.00000 -0.00025 0.00008 -0.00017 1.27745 D87 -2.88501 0.00000 -0.00015 0.00013 -0.00002 -2.88503 D88 -0.85979 0.00000 -0.00016 0.00011 -0.00005 -0.85984 D89 1.00822 0.00000 -0.00049 -0.00006 -0.00055 1.00766 D90 3.13849 0.00000 -0.00065 -0.00014 -0.00079 3.13771 D91 -1.12017 0.00000 -0.00060 -0.00014 -0.00073 -1.12090 D92 -1.10889 0.00000 -0.00068 -0.00009 -0.00076 -1.10965 D93 1.02138 0.00000 -0.00084 -0.00016 -0.00100 1.02039 D94 3.04591 0.00000 -0.00079 -0.00016 -0.00094 3.04497 D95 -3.13900 -0.00001 -0.00055 -0.00014 -0.00069 -3.13969 D96 -1.00872 -0.00001 -0.00071 -0.00021 -0.00093 -1.00965 D97 1.01580 -0.00001 -0.00066 -0.00021 -0.00087 1.01493 D98 -1.01761 0.00000 0.00063 -0.00003 0.00060 -1.01701 D99 1.09474 0.00000 0.00063 -0.00001 0.00062 1.09536 D100 3.13568 -0.00001 0.00064 0.00001 0.00065 3.13633 D101 3.13633 0.00000 0.00074 0.00008 0.00082 3.13715 D102 -1.03451 0.00000 0.00075 0.00010 0.00084 -1.03367 D103 1.00643 0.00000 0.00075 0.00011 0.00087 1.00730 D104 1.11139 0.00000 0.00070 0.00002 0.00072 1.11211 D105 -3.05944 0.00000 0.00071 0.00004 0.00074 -3.05870 D106 -1.01850 0.00000 0.00072 0.00005 0.00077 -1.01773 D107 2.57244 -0.00001 -0.00023 -0.00009 -0.00033 2.57211 D108 0.87481 0.00000 -0.00019 0.00000 -0.00020 0.87462 D109 -1.35634 0.00000 -0.00016 -0.00012 -0.00028 -1.35663 D110 0.46502 -0.00001 -0.00023 -0.00011 -0.00034 0.46468 D111 -1.23260 0.00000 -0.00019 -0.00002 -0.00021 -1.23281 D112 2.81943 0.00000 -0.00016 -0.00014 -0.00030 2.81913 D113 -1.58682 0.00000 -0.00033 -0.00005 -0.00039 -1.58721 D114 2.99874 0.00001 -0.00029 0.00004 -0.00026 2.99849 D115 0.76759 0.00000 -0.00026 -0.00008 -0.00034 0.76724 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009486 0.001800 NO RMS Displacement 0.001749 0.001200 NO Predicted change in Energy=-4.064988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720081 -0.612736 0.082293 2 6 0 -0.615113 0.178312 -0.483493 3 6 0 -0.818701 1.526058 -1.196532 4 6 0 -1.698266 2.478412 -0.392293 5 6 0 -2.519364 1.736120 0.683967 6 6 0 -2.941194 0.317775 0.260517 7 1 0 -1.979733 -1.467493 -0.573242 8 1 0 -1.082560 3.258795 0.094782 9 1 0 -1.920546 1.669874 1.613616 10 1 0 -3.506496 0.370047 -0.689148 11 6 0 0.724664 0.271642 -0.464805 12 6 0 1.920560 -0.337194 0.139617 13 6 0 2.648598 0.755051 0.957393 14 6 0 2.810854 2.074835 0.180452 15 6 0 1.463733 2.661102 -0.288212 16 6 0 0.757081 1.638413 -1.169144 17 1 0 1.663835 -1.195820 0.788711 18 1 0 2.079207 0.946447 1.887492 19 1 0 3.332410 2.813136 0.817011 20 1 0 0.836363 2.912086 0.589651 21 1 0 -1.423267 -1.053272 1.055589 22 1 0 -3.629720 -0.109146 1.010940 23 1 0 -3.416646 2.330371 0.934820 24 1 0 -2.381082 3.016498 -1.075675 25 1 0 -1.199021 1.427711 -2.227907 26 1 0 1.191727 1.622004 -2.181952 27 1 0 1.625877 3.606636 -0.834471 28 1 0 3.463490 1.907110 -0.697687 29 1 0 3.640910 0.382771 1.269225 30 1 0 2.591309 -0.733531 -0.650130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472015 0.000000 3 C 2.649966 1.538275 0.000000 4 C 3.127444 2.544011 1.525586 0.000000 5 C 2.553035 2.723215 2.544142 1.543870 0.000000 6 C 1.545552 2.446152 2.843927 2.576700 1.539141 7 H 1.108040 2.139841 3.270754 3.960067 3.483520 8 H 3.923690 3.168955 2.177037 1.106948 2.174876 9 H 2.755984 2.885616 3.021867 2.174123 1.107798 10 H 2.179968 2.905022 2.969518 2.793388 2.173944 11 C 2.656732 1.343154 2.119189 3.278061 3.740066 12 C 3.651503 2.661512 3.572191 4.615892 4.930301 13 C 4.660687 3.613943 4.154035 4.866914 5.267360 14 C 5.268971 3.971759 3.920575 4.563231 5.364651 15 C 4.581699 3.244068 2.706081 3.168981 4.203068 16 C 3.573528 2.117765 1.580019 2.708841 3.765456 17 H 3.505696 2.949635 4.184829 5.118444 5.109441 18 H 4.486022 3.670281 4.271420 4.670507 4.818601 19 H 6.148503 4.921031 4.789849 5.184800 5.951548 20 H 4.383742 3.275964 2.801921 2.752568 3.557062 21 H 1.108818 2.130419 3.477139 3.826849 3.019973 22 H 2.182363 3.376954 3.930477 3.520658 2.178258 23 H 3.502430 3.806778 3.455271 2.176230 1.105069 24 H 3.866413 3.394794 2.162649 1.105797 2.180558 25 H 3.126012 2.223719 1.103653 2.173176 3.212076 26 H 4.312714 2.869439 2.241000 3.505477 4.690278 27 H 5.462508 4.110793 3.230457 3.538126 4.794529 28 H 5.816133 4.435044 4.327956 5.202247 6.142698 29 H 5.580329 4.607337 5.222566 5.971528 6.334276 30 H 4.374828 3.337718 4.127041 5.365026 5.830777 6 7 8 9 10 6 C 0.000000 7 H 2.192429 0.000000 8 H 3.483043 4.856848 0.000000 9 H 2.168127 3.824778 2.352392 0.000000 10 H 1.106419 2.391860 3.851607 3.083425 0.000000 11 C 3.737210 3.217159 3.535856 3.643080 4.238246 12 C 4.907164 4.122866 4.685282 4.577673 5.535338 13 C 5.650011 5.357611 4.575409 4.705806 6.383142 14 C 6.014959 6.005486 4.070353 4.960252 6.600865 15 C 5.019529 5.383678 2.643393 4.006598 5.487518 16 C 4.179146 4.182332 2.758156 3.861921 4.474062 17 H 4.876090 3.899270 5.278997 4.662667 5.600743 18 H 5.314764 5.325159 4.307845 4.073866 6.178300 19 H 6.774557 6.962431 4.495796 5.434628 7.416726 20 H 4.594423 5.335113 2.011807 3.192514 5.192082 21 H 2.194542 1.770402 4.430931 2.823864 3.067538 22 H 1.104293 2.660300 4.320925 2.539568 1.770625 23 H 2.175151 4.331598 2.648696 1.770687 2.547198 24 H 3.063045 4.529867 1.764890 3.042659 2.901665 25 H 3.234096 3.424856 2.959951 3.916189 2.968311 26 H 4.974707 4.710743 3.610399 4.908653 5.086173 27 H 5.733563 6.230205 2.884464 4.724542 6.069421 28 H 6.668143 6.405631 4.808495 5.863979 7.137460 29 H 6.659265 6.197563 5.653494 5.718832 7.410857 30 H 5.704657 4.630230 5.476392 5.590862 6.196985 11 12 13 14 15 11 C 0.000000 12 C 1.471792 0.000000 13 C 2.440871 1.546544 0.000000 14 C 2.831969 2.571415 1.540063 0.000000 15 C 2.507375 3.062925 2.566801 1.542106 0.000000 16 C 1.537924 2.639993 2.979988 2.495969 1.523578 17 H 2.146343 1.106558 2.191828 3.518923 4.009446 18 H 2.797043 2.174390 1.107214 2.173143 2.837700 19 H 3.860387 3.518063 2.173251 1.105585 2.176370 20 H 2.845400 3.454828 2.841167 2.183358 1.107804 21 H 2.946286 3.540190 4.456429 5.336544 4.892560 22 H 4.613402 5.622883 6.337742 6.851312 5.941829 23 H 4.831953 6.019470 6.266524 6.278226 5.042151 24 H 4.189637 5.588229 5.877516 5.424093 3.940686 25 H 2.854048 4.295561 5.040117 4.722082 3.517659 26 H 2.233881 3.123994 3.567853 2.899583 2.177146 27 H 3.474338 4.073019 3.519698 2.186471 1.103959 28 H 3.198462 2.849318 2.174990 1.106885 2.176052 29 H 3.394657 2.180360 1.104769 2.176580 3.515182 30 H 2.128163 1.109363 2.191641 2.936832 3.595267 16 17 18 19 20 16 C 0.000000 17 H 3.562061 0.000000 18 H 3.401450 2.443187 0.000000 19 H 3.457905 4.342428 2.490176 0.000000 20 H 2.172991 4.195144 2.663229 2.508333 0.000000 21 H 4.116858 3.101893 4.118041 6.133718 4.587711 22 H 5.201034 5.408508 5.871496 7.553052 5.408440 23 H 4.724983 6.186005 5.746933 6.767326 4.306462 24 H 3.428691 6.130327 5.741050 6.022259 3.624385 25 H 2.234213 4.917199 5.283456 5.632477 3.779523 26 H 1.102255 4.121634 4.219523 3.872351 3.077723 27 H 2.177318 5.069492 3.832910 2.503856 1.770270 28 H 2.760275 3.882823 3.085817 1.769853 3.093382 29 H 3.979794 2.575203 1.771694 2.491254 3.837283 30 H 3.043007 1.773184 3.086114 3.909039 4.231716 21 22 23 24 25 21 H 0.000000 22 H 2.400375 0.000000 23 H 3.929018 2.449988 0.000000 24 H 4.692837 3.960140 2.363314 0.000000 25 H 4.121518 4.331323 3.966799 2.291102 0.000000 26 H 4.947420 6.036372 5.608311 3.991670 2.399070 27 H 5.880846 6.695810 5.494204 4.057359 3.830068 28 H 5.976473 7.569565 7.083820 5.960926 4.930558 29 H 5.268183 7.291828 7.328988 6.978500 6.061911 30 H 4.373617 6.469173 6.927848 6.242474 4.639714 26 27 28 29 30 26 H 0.000000 27 H 2.437818 0.000000 28 H 2.728596 2.506775 0.000000 29 H 4.409629 4.345021 2.494761 0.000000 30 H 3.139085 4.450067 2.781357 2.455956 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855763 1.557560 0.099064 2 6 0 -0.698902 0.758673 0.535275 3 6 0 -0.800468 -0.718392 0.952713 4 6 0 -1.577175 -1.553352 -0.060687 5 6 0 -2.436212 -0.674758 -0.995388 6 6 0 -2.987879 0.588359 -0.310441 7 1 0 -2.202162 2.236377 0.903407 8 1 0 -0.886143 -2.165542 -0.671449 9 1 0 -1.825697 -0.371791 -1.868714 10 1 0 -3.566644 0.297613 0.586588 11 6 0 0.644022 0.778917 0.549630 12 6 0 1.795464 1.592510 0.127233 13 6 0 2.632358 0.752799 -0.865889 14 6 0 2.891411 -0.680726 -0.366196 15 6 0 1.590283 -1.456642 -0.077902 16 6 0 0.779354 -0.695998 0.963782 17 1 0 1.479422 2.542413 -0.344226 18 1 0 2.101556 0.710819 -1.836666 19 1 0 3.488214 -1.228815 -1.118354 20 1 0 1.005766 -1.572095 -1.011840 21 1 0 -1.577449 2.210371 -0.752908 22 1 0 -3.694569 1.103229 -0.984949 23 1 0 -3.273275 -1.275086 -1.395524 24 1 0 -2.225364 -2.272937 0.473012 25 1 0 -1.209733 -0.864093 1.967269 26 1 0 1.189297 -0.852463 1.974936 27 1 0 1.821814 -2.477860 0.271714 28 1 0 3.508278 -0.644525 0.552149 29 1 0 3.595224 1.259398 -1.057618 30 1 0 2.412511 1.871278 1.005999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7576228 0.7044509 0.5955342 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4782058885 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000059 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837459228472E-02 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0002 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 -0.000008904 0.000000706 0.000061137 2 6 0.000023636 0.000030261 -0.000022337 3 6 0.000077106 -0.000011903 0.000067721 4 6 -0.000042901 -0.000019421 -0.000016781 5 6 0.000037877 0.000036653 0.000033163 6 6 -0.000030097 -0.000047594 -0.000013550 7 1 -0.000006997 -0.000001318 -0.000046000 8 1 0.000011379 0.000068246 0.000021071 9 1 0.000004221 -0.000022203 -0.000024189 10 1 0.000002958 0.000001607 -0.000013874 11 6 0.000080736 -0.000046524 0.000058775 12 6 -0.000042343 0.000001132 -0.000053401 13 6 0.000003370 0.000051180 0.000003020 14 6 -0.000046407 -0.000017894 -0.000015323 15 6 0.000101629 -0.000035246 -0.000030365 16 6 -0.000089033 -0.000019154 -0.000011669 17 1 -0.000007758 0.000015555 0.000014692 18 1 -0.000010051 -0.000005523 0.000002623 19 1 0.000007823 0.000008419 -0.000000423 20 1 -0.000038500 0.000019077 0.000067665 21 1 -0.000023887 0.000001562 -0.000016139 22 1 0.000001236 -0.000005880 0.000013520 23 1 0.000002834 0.000018164 0.000027684 24 1 -0.000008093 -0.000022427 -0.000026899 25 1 -0.000021059 -0.000020423 -0.000048126 26 1 0.000030721 0.000026752 -0.000055943 27 1 -0.000004849 0.000003000 0.000009850 28 1 -0.000000522 0.000009618 0.000002923 29 1 0.000009729 -0.000012382 -0.000008893 30 1 -0.000013853 -0.000004042 0.000020064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101629 RMS 0.000032955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079745 RMS 0.000014249 Search for a local minimum. Step number 25 out of a maximum of 180 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 19 20 21 22 23 24 25 DE= -9.17D-07 DEPred=-4.06D-07 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.77D-02 DXMaxT set to 1.26D+00 ITU= 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00059 0.00142 0.00261 0.00411 0.00570 Eigenvalues --- 0.00859 0.01229 0.02288 0.02396 0.02483 Eigenvalues --- 0.02752 0.02987 0.03140 0.03346 0.03883 Eigenvalues --- 0.03983 0.04144 0.04332 0.04563 0.04691 Eigenvalues --- 0.04987 0.05043 0.05328 0.05471 0.05811 Eigenvalues --- 0.05870 0.05908 0.06599 0.07012 0.07249 Eigenvalues --- 0.07750 0.07866 0.08196 0.08197 0.08480 Eigenvalues --- 0.08753 0.08766 0.08864 0.08958 0.09030 Eigenvalues --- 0.09438 0.09765 0.11006 0.11649 0.11916 Eigenvalues --- 0.12220 0.12322 0.13346 0.15804 0.16768 Eigenvalues --- 0.18079 0.18441 0.19017 0.19834 0.20513 Eigenvalues --- 0.21084 0.21549 0.22145 0.24156 0.24363 Eigenvalues --- 0.26221 0.26532 0.26784 0.28458 0.29089 Eigenvalues --- 0.30937 0.32111 0.33755 0.33958 0.34352 Eigenvalues --- 0.35420 0.37284 0.37927 0.38742 0.40173 Eigenvalues --- 0.42402 0.43897 0.47765 0.48104 0.50718 Eigenvalues --- 0.55837 0.61916 0.64607 0.66211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.75228942D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.04091 -2.42762 -0.31009 -0.71649 0.41329 Iteration 1 RMS(Cart)= 0.00775678 RMS(Int)= 0.00003744 Iteration 2 RMS(Cart)= 0.00004941 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78171 0.00003 -0.00025 0.00021 -0.00006 2.78165 R2 2.92067 -0.00002 0.00040 -0.00017 0.00023 2.92090 R3 2.09389 0.00003 0.00013 0.00001 0.00014 2.09403 R4 2.09536 -0.00002 0.00014 -0.00037 -0.00022 2.09514 R5 2.90692 -0.00001 -0.00017 -0.00017 -0.00035 2.90656 R6 2.53819 0.00000 -0.00012 0.00009 -0.00003 2.53816 R7 2.88294 0.00003 0.00038 -0.00012 0.00026 2.88320 R8 2.98580 -0.00002 0.00094 -0.00040 0.00055 2.98636 R9 2.08560 0.00005 -0.00015 0.00005 -0.00009 2.08551 R10 2.91749 0.00001 -0.00033 -0.00014 -0.00046 2.91703 R11 2.09183 0.00006 -0.00076 -0.00001 -0.00077 2.09106 R12 2.08965 0.00001 0.00014 0.00007 0.00021 2.08986 R13 2.90855 0.00005 -0.00006 0.00012 0.00007 2.90862 R14 2.09344 -0.00002 0.00004 -0.00007 -0.00003 2.09341 R15 2.08828 0.00001 0.00008 -0.00006 0.00002 2.08830 R16 2.09083 0.00001 0.00021 -0.00015 0.00006 2.09089 R17 2.08681 0.00001 0.00008 -0.00021 -0.00013 2.08668 R18 2.78128 -0.00007 0.00027 -0.00022 0.00005 2.78133 R19 2.90626 0.00002 -0.00024 0.00004 -0.00019 2.90606 R20 2.92254 0.00001 -0.00002 0.00006 0.00003 2.92258 R21 2.09109 0.00000 -0.00030 0.00002 -0.00027 2.09082 R22 2.09639 -0.00002 0.00020 -0.00003 0.00016 2.09656 R23 2.91030 -0.00001 0.00014 -0.00020 -0.00006 2.91024 R24 2.09233 0.00001 -0.00015 -0.00001 -0.00016 2.09217 R25 2.08771 0.00001 0.00027 -0.00007 0.00020 2.08791 R26 2.91416 -0.00004 0.00020 -0.00015 0.00006 2.91422 R27 2.08925 0.00001 0.00022 -0.00005 0.00017 2.08942 R28 2.09171 0.00000 -0.00017 0.00002 -0.00015 2.09156 R29 2.87915 0.00003 -0.00021 0.00008 -0.00013 2.87902 R30 2.09345 0.00008 -0.00027 0.00009 -0.00018 2.09327 R31 2.08618 0.00000 0.00019 -0.00012 0.00007 2.08625 R32 2.08296 0.00006 0.00004 -0.00011 -0.00007 2.08289 A1 1.89005 0.00001 0.00008 0.00007 0.00014 1.89018 A2 1.94235 -0.00001 -0.00048 -0.00002 -0.00048 1.94187 A3 1.92832 0.00001 0.00018 0.00004 0.00022 1.92854 A4 1.92571 0.00000 -0.00007 -0.00006 -0.00012 1.92560 A5 1.92780 -0.00002 0.00009 -0.00011 -0.00003 1.92777 A6 1.84996 0.00000 0.00020 0.00006 0.00027 1.85023 A7 2.15274 -0.00001 0.00075 0.00008 0.00081 2.15355 A8 1.64846 0.00001 0.00006 0.00004 0.00010 1.64857 A9 1.95938 0.00000 -0.00013 0.00037 0.00021 1.95959 A10 1.49299 0.00000 -0.00010 0.00005 -0.00005 1.49294 A11 1.98309 0.00000 0.00071 -0.00033 0.00039 1.98348 A12 2.11937 0.00000 0.00027 0.00011 0.00038 2.11975 A13 1.92793 0.00000 -0.00002 -0.00008 -0.00009 1.92784 A14 1.94573 0.00000 -0.00063 -0.00012 -0.00074 1.94499 A15 1.95410 0.00000 -0.00020 -0.00024 -0.00051 1.95359 A16 1.92983 0.00000 0.00035 0.00020 0.00056 1.93038 A17 1.91132 -0.00001 -0.00048 -0.00008 -0.00054 1.91079 A18 1.90502 0.00000 0.00073 0.00016 0.00091 1.90593 A19 1.91386 0.00000 -0.00055 -0.00003 -0.00056 1.91330 A20 1.84662 0.00000 0.00017 0.00001 0.00018 1.84680 A21 1.97908 -0.00001 -0.00099 -0.00053 -0.00156 1.97752 A22 1.90316 0.00000 0.00021 0.00010 0.00031 1.90347 A23 1.90873 0.00000 0.00026 0.00013 0.00041 1.90914 A24 1.90067 0.00000 0.00043 -0.00001 0.00043 1.90110 A25 1.91289 0.00000 0.00025 0.00028 0.00054 1.91343 A26 1.85518 0.00000 -0.00010 0.00007 -0.00004 1.85514 A27 1.94980 -0.00001 -0.00024 -0.00006 -0.00033 1.94947 A28 1.91043 0.00000 0.00012 -0.00006 0.00006 1.91049 A29 1.91582 -0.00001 0.00015 -0.00013 0.00005 1.91587 A30 1.90989 0.00000 -0.00015 0.00008 -0.00006 1.90983 A31 1.91791 0.00001 -0.00003 0.00017 0.00015 1.91805 A32 1.85769 0.00000 0.00016 0.00000 0.00016 1.85785 A33 1.64728 -0.00002 0.00032 -0.00021 0.00011 1.64739 A34 2.13955 0.00001 -0.00026 0.00014 -0.00012 2.13943 A35 1.88337 0.00000 0.00022 -0.00008 0.00012 1.88349 A36 1.95343 0.00000 0.00042 -0.00016 0.00027 1.95370 A37 1.92487 0.00000 -0.00040 0.00023 -0.00015 1.92472 A38 1.92522 0.00000 0.00006 -0.00013 -0.00006 1.92516 A39 1.92210 0.00000 -0.00026 0.00006 -0.00019 1.92191 A40 1.85526 0.00000 -0.00007 0.00008 0.00000 1.85527 A41 1.96933 0.00001 0.00020 0.00015 0.00034 1.96967 A42 1.90095 -0.00001 0.00038 -0.00015 0.00023 1.90119 A43 1.91144 -0.00001 -0.00036 -0.00005 -0.00041 1.91103 A44 1.90692 0.00000 0.00006 -0.00004 0.00002 1.90694 A45 1.91404 0.00000 -0.00020 0.00000 -0.00019 1.91385 A46 1.85777 0.00001 -0.00009 0.00009 0.00000 1.85777 A47 1.96826 0.00000 0.00034 -0.00005 0.00028 1.96853 A48 1.90870 0.00000 -0.00051 0.00017 -0.00034 1.90837 A49 1.90975 0.00001 0.00005 -0.00002 0.00004 1.90978 A50 1.91050 0.00000 -0.00055 0.00007 -0.00047 1.91002 A51 1.90876 0.00000 0.00027 -0.00007 0.00021 1.90897 A52 1.85440 0.00000 0.00041 -0.00011 0.00029 1.85469 A53 1.90255 0.00000 0.00059 -0.00024 0.00035 1.90290 A54 1.91773 -0.00001 -0.00027 -0.00004 -0.00031 1.91742 A55 1.92591 0.00000 -0.00035 0.00010 -0.00025 1.92566 A56 1.92580 0.00001 -0.00009 0.00011 0.00003 1.92583 A57 1.93578 0.00000 -0.00026 0.00013 -0.00013 1.93565 A58 1.85588 0.00000 0.00036 -0.00006 0.00030 1.85619 A59 1.49444 0.00001 -0.00028 0.00012 -0.00017 1.49428 A60 2.11802 0.00000 -0.00035 0.00002 -0.00033 2.11769 A61 1.95658 0.00000 -0.00014 0.00005 -0.00008 1.95649 A62 1.91932 -0.00002 0.00005 -0.00037 -0.00034 1.91899 A63 1.99973 0.00001 -0.00017 0.00037 0.00021 1.99994 A64 1.93733 0.00000 0.00064 -0.00011 0.00054 1.93786 A65 3.80120 0.00000 0.00081 0.00012 0.00092 3.80212 A66 3.78683 -0.00001 0.00005 -0.00006 -0.00001 3.78682 A67 2.99059 0.00000 -0.00101 -0.00049 -0.00151 2.98908 A68 2.97604 0.00000 -0.00017 0.00032 0.00014 2.97618 D1 -0.32717 -0.00001 -0.00700 -0.00245 -0.00947 -0.33664 D2 1.79237 0.00000 -0.00733 -0.00249 -0.00983 1.78254 D3 -2.44061 0.00000 -0.00727 -0.00240 -0.00966 -2.45026 D4 -0.63274 0.00000 0.00620 0.00234 0.00856 -0.62418 D5 1.48543 0.00000 0.00594 0.00236 0.00831 1.49374 D6 -2.76477 0.00000 0.00629 0.00226 0.00856 -2.75621 D7 -2.76250 0.00000 0.00678 0.00236 0.00914 -2.75336 D8 -0.64432 0.00000 0.00652 0.00237 0.00889 -0.63544 D9 1.38865 0.00000 0.00687 0.00227 0.00914 1.39779 D10 1.48102 0.00001 0.00652 0.00238 0.00890 1.48992 D11 -2.68399 0.00001 0.00626 0.00240 0.00865 -2.67534 D12 -0.65101 0.00001 0.00662 0.00229 0.00890 -0.64211 D13 -0.43425 -0.00001 -0.00817 -0.00259 -0.01078 -0.44503 D14 1.89970 -0.00001 -0.00679 -0.00198 -0.00878 1.89092 D15 -2.48706 0.00000 -0.00672 -0.00191 -0.00862 -2.49568 D16 0.47137 0.00000 -0.00867 -0.00292 -0.01156 0.45982 D17 2.28812 -0.00001 -0.00845 -0.00317 -0.01158 2.27655 D18 -2.26943 0.00000 -0.00860 -0.00321 -0.01176 -2.28119 D19 3.13995 -0.00001 -0.00448 -0.00156 -0.00606 3.13389 D20 -1.32649 -0.00002 -0.00426 -0.00182 -0.00608 -1.33257 D21 0.39914 -0.00001 -0.00442 -0.00185 -0.00626 0.39288 D22 -1.35399 0.00000 -0.00586 -0.00199 -0.00788 -1.36187 D23 0.46276 0.00000 -0.00564 -0.00224 -0.00790 0.45486 D24 2.18839 0.00000 -0.00580 -0.00228 -0.00809 2.18031 D25 0.85354 0.00000 -0.00136 -0.00102 -0.00239 0.85115 D26 2.98679 0.00000 -0.00114 -0.00081 -0.00196 2.98483 D27 -1.35001 0.00001 -0.00181 -0.00095 -0.00276 -1.35277 D28 -2.13706 0.00000 -0.00035 -0.00053 -0.00088 -2.13793 D29 -0.00380 0.00000 -0.00012 -0.00033 -0.00045 -0.00425 D30 1.94259 0.00000 -0.00080 -0.00046 -0.00125 1.94133 D31 0.00390 0.00000 0.00013 0.00033 0.00046 0.00436 D32 0.93721 0.00000 0.00083 0.00019 0.00100 0.93822 D33 2.94000 0.00000 0.00113 -0.00001 0.00111 2.94110 D34 -1.40765 0.00000 0.00130 0.00001 0.00129 -1.40636 D35 -0.31638 0.00001 0.01022 0.00457 0.01480 -0.30158 D36 1.81200 0.00001 0.01127 0.00474 0.01600 1.82800 D37 -2.44303 0.00001 0.01139 0.00483 0.01622 -2.42681 D38 -2.03953 0.00000 0.01031 0.00420 0.01453 -2.02501 D39 0.08884 0.00000 0.01135 0.00437 0.01573 0.10457 D40 2.11700 0.00000 0.01147 0.00446 0.01595 2.13295 D41 1.91670 0.00000 0.01105 0.00435 0.01541 1.93211 D42 -2.23811 0.00000 0.01210 0.00453 0.01661 -2.22150 D43 -0.20995 0.00000 0.01222 0.00461 0.01683 -0.19312 D44 0.00332 0.00000 0.00011 0.00028 0.00039 0.00371 D45 -1.92982 0.00001 0.00028 0.00065 0.00094 -1.92888 D46 2.00660 0.00001 -0.00020 0.00074 0.00054 2.00715 D47 1.98316 0.00000 -0.00007 0.00077 0.00068 1.98384 D48 0.05002 0.00002 0.00011 0.00114 0.00123 0.05125 D49 -2.29674 0.00002 -0.00037 0.00122 0.00083 -2.29591 D50 -1.98036 0.00000 -0.00057 0.00063 0.00006 -1.98030 D51 2.36969 0.00002 -0.00039 0.00100 0.00061 2.37029 D52 0.02292 0.00002 -0.00087 0.00109 0.00021 0.02313 D53 -0.58263 -0.00002 -0.01072 -0.00477 -0.01550 -0.59813 D54 1.53816 -0.00002 -0.01069 -0.00507 -0.01577 1.52239 D55 -2.72319 -0.00001 -0.01055 -0.00486 -0.01542 -2.73861 D56 -2.72515 -0.00002 -0.01154 -0.00497 -0.01650 -2.74165 D57 -0.60436 -0.00002 -0.01151 -0.00526 -0.01677 -0.62113 D58 1.41747 -0.00002 -0.01137 -0.00506 -0.01642 1.40105 D59 1.54257 -0.00002 -0.01186 -0.00506 -0.01692 1.52565 D60 -2.61983 -0.00002 -0.01182 -0.00535 -0.01718 -2.63701 D61 -0.59800 -0.00002 -0.01168 -0.00515 -0.01683 -0.61483 D62 1.13748 0.00001 0.00230 0.00125 0.00352 1.14101 D63 -0.98101 0.00001 0.00241 0.00131 0.00371 -0.97730 D64 -3.01487 0.00000 0.00232 0.00117 0.00347 -3.01140 D65 -0.98470 0.00001 0.00239 0.00148 0.00386 -0.98084 D66 -3.10319 0.00001 0.00249 0.00154 0.00404 -3.09915 D67 1.14614 0.00000 0.00240 0.00140 0.00380 1.14994 D68 -3.00744 0.00001 0.00213 0.00125 0.00336 -3.00408 D69 1.15726 0.00001 0.00223 0.00131 0.00354 1.16080 D70 -0.87661 0.00000 0.00214 0.00117 0.00330 -0.87330 D71 0.79575 0.00000 0.00063 -0.00011 0.00052 0.79626 D72 2.91716 0.00000 0.00112 -0.00042 0.00069 2.91785 D73 -1.30446 0.00000 0.00105 -0.00027 0.00077 -1.30369 D74 -0.00380 0.00000 -0.00012 -0.00032 -0.00045 -0.00425 D75 2.12256 0.00001 -0.00060 -0.00031 -0.00091 2.12165 D76 -1.96438 0.00000 0.00017 -0.00047 -0.00030 -1.96468 D77 -2.97984 0.00000 0.00005 -0.00065 -0.00059 -2.98043 D78 -0.85348 0.00000 -0.00043 -0.00063 -0.00105 -0.85453 D79 1.34277 -0.00001 0.00034 -0.00079 -0.00045 1.34232 D80 -0.82449 0.00000 0.00027 0.00053 0.00080 -0.82369 D81 1.29621 0.00000 0.00075 0.00047 0.00122 1.29743 D82 -2.96178 0.00000 0.00065 0.00046 0.00112 -2.96066 D83 -2.96331 0.00000 -0.00043 0.00086 0.00043 -2.96288 D84 -0.84261 0.00001 0.00004 0.00080 0.00084 -0.84177 D85 1.18259 0.00000 -0.00005 0.00079 0.00075 1.18333 D86 1.27745 0.00000 -0.00023 0.00080 0.00058 1.27803 D87 -2.88503 0.00000 0.00024 0.00075 0.00099 -2.88404 D88 -0.85984 0.00000 0.00015 0.00074 0.00089 -0.85894 D89 1.00766 0.00000 -0.00150 -0.00011 -0.00161 1.00606 D90 3.13771 0.00000 -0.00234 0.00008 -0.00227 3.13544 D91 -1.12090 0.00000 -0.00211 0.00002 -0.00209 -1.12299 D92 -1.10965 0.00001 -0.00216 0.00001 -0.00214 -1.11180 D93 1.02039 0.00000 -0.00300 0.00020 -0.00280 1.01758 D94 3.04497 0.00000 -0.00277 0.00014 -0.00263 3.04234 D95 -3.13969 0.00000 -0.00198 -0.00007 -0.00204 3.14145 D96 -1.00965 -0.00001 -0.00282 0.00011 -0.00270 -1.01235 D97 1.01493 -0.00001 -0.00259 0.00006 -0.00253 1.01240 D98 -1.01701 -0.00001 0.00140 -0.00061 0.00079 -1.01621 D99 1.09536 0.00000 0.00150 -0.00064 0.00085 1.09622 D100 3.13633 -0.00001 0.00156 -0.00068 0.00089 3.13721 D101 3.13715 0.00000 0.00222 -0.00085 0.00138 3.13852 D102 -1.03367 0.00000 0.00231 -0.00088 0.00144 -1.03223 D103 1.00730 -0.00001 0.00238 -0.00091 0.00147 1.00877 D104 1.11211 0.00000 0.00189 -0.00071 0.00118 1.11329 D105 -3.05870 0.00001 0.00198 -0.00075 0.00124 -3.05746 D106 -1.01773 0.00000 0.00205 -0.00078 0.00127 -1.01647 D107 2.57211 0.00000 -0.00089 0.00072 -0.00018 2.57193 D108 0.87462 0.00000 -0.00041 0.00081 0.00040 0.87502 D109 -1.35663 0.00000 -0.00072 0.00070 -0.00003 -1.35665 D110 0.46468 0.00000 -0.00087 0.00085 -0.00003 0.46465 D111 -1.23281 0.00000 -0.00040 0.00094 0.00054 -1.23227 D112 2.81913 0.00000 -0.00070 0.00082 0.00012 2.81925 D113 -1.58721 0.00000 -0.00110 0.00077 -0.00034 -1.58755 D114 2.99849 0.00000 -0.00063 0.00086 0.00023 2.99872 D115 0.76724 0.00000 -0.00093 0.00074 -0.00019 0.76705 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.044038 0.001800 NO RMS Displacement 0.007767 0.001200 NO Predicted change in Energy=-2.028260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720759 -0.613294 0.077242 2 6 0 -0.615785 0.177899 -0.488257 3 6 0 -0.818181 1.525315 -1.201853 4 6 0 -1.700790 2.477409 -0.400383 5 6 0 -2.508483 1.737204 0.687048 6 6 0 -2.938090 0.319964 0.267604 7 1 0 -1.986212 -1.462363 -0.583462 8 1 0 -1.089526 3.267821 0.075052 9 1 0 -1.897242 1.669423 1.608446 10 1 0 -3.512508 0.373868 -0.676522 11 6 0 0.723913 0.271472 -0.466634 12 6 0 1.918674 -0.337398 0.140056 13 6 0 2.644635 0.754396 0.960311 14 6 0 2.807532 2.075374 0.185596 15 6 0 1.461270 2.660758 -0.286729 16 6 0 0.757767 1.638378 -1.170421 17 1 0 1.661117 -1.196611 0.787796 18 1 0 2.074025 0.944192 1.889891 19 1 0 3.325536 2.813585 0.825306 20 1 0 0.831394 2.910572 0.589553 21 1 0 -1.421108 -1.061684 1.045936 22 1 0 -3.620130 -0.105472 1.024665 23 1 0 -3.401122 2.333087 0.950327 24 1 0 -2.393158 3.002439 -1.084488 25 1 0 -1.195044 1.427090 -2.234455 26 1 0 1.194885 1.622612 -2.182133 27 1 0 1.624493 3.606732 -0.831983 28 1 0 3.463500 1.909832 -0.690370 29 1 0 3.636823 0.382104 1.272899 30 1 0 2.591402 -0.732692 -0.648651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471985 0.000000 3 C 2.650354 1.538088 0.000000 4 C 3.127454 2.544151 1.525725 0.000000 5 C 2.552883 2.719389 2.543612 1.543625 0.000000 6 C 1.545673 2.446346 2.847137 2.575207 1.539177 7 H 1.108113 2.139531 3.266944 3.954338 3.481981 8 H 3.932113 3.176376 2.177256 1.106541 2.175033 9 H 2.754366 2.874533 3.013789 2.174128 1.107784 10 H 2.180141 2.909441 2.976776 2.789885 2.173953 11 C 2.656130 1.343136 2.119133 3.278679 3.731988 12 C 3.650415 2.661539 3.572226 4.616897 4.919643 13 C 4.659082 3.614006 4.154560 4.868572 5.253114 14 C 5.267455 3.971598 3.920890 4.563986 5.350311 15 C 4.580086 3.243356 2.706026 3.169409 4.190481 16 C 3.573482 2.117780 1.580312 2.709509 3.758769 17 H 3.504602 2.949894 4.185034 5.119826 5.099312 18 H 4.484623 3.671222 4.273341 4.673901 4.803653 19 H 6.145582 4.919990 4.789510 5.184523 5.934095 20 H 4.381047 3.274676 2.801638 2.753101 3.541339 21 H 1.108699 2.130460 3.479748 3.833438 3.024063 22 H 2.182453 3.375695 3.932908 3.519361 2.178348 23 H 3.502436 3.804269 3.457739 2.176322 1.105078 24 H 3.856845 3.390069 2.162457 1.105906 2.180013 25 H 3.127856 2.223787 1.103604 2.173194 3.218147 26 H 4.313354 2.869658 2.241172 3.505745 4.686178 27 H 5.461320 4.110218 3.230443 3.538242 4.783731 28 H 5.816522 4.436328 4.329234 5.203473 6.131204 29 H 5.578897 4.607391 5.222873 5.973299 6.320151 30 H 4.374460 3.337806 4.126728 5.365566 5.821795 6 7 8 9 10 6 C 0.000000 7 H 2.192504 0.000000 8 H 3.484843 4.859252 0.000000 9 H 2.168471 3.823672 2.357664 0.000000 10 H 1.106451 2.389557 3.848463 3.083606 0.000000 11 C 3.735201 3.219411 3.544022 3.623628 4.242852 12 C 4.902709 4.127610 4.695860 4.554637 5.538089 13 C 5.642287 5.361157 4.587478 4.678248 6.382353 14 C 6.008358 6.007247 4.076912 4.931957 6.601611 15 C 5.014077 5.382686 2.646879 3.981713 5.488193 16 C 4.179174 4.181930 2.760214 3.843454 4.480867 17 H 4.870658 3.905635 5.291994 4.642149 5.601520 18 H 5.304977 5.328651 4.324460 4.046744 6.174229 19 H 6.764776 6.962975 4.501331 5.403686 7.413942 20 H 4.585185 5.332676 2.020464 3.166078 5.187224 21 H 2.194536 1.770544 4.449402 2.828793 3.066207 22 H 1.104225 2.664003 4.322595 2.541534 1.770702 23 H 2.175587 4.331273 2.642595 1.770656 2.549036 24 H 3.052994 4.511218 1.764771 3.045448 2.885959 25 H 3.244108 3.420623 2.955207 3.914039 2.984471 26 H 4.977910 4.710860 3.608342 4.892027 5.097624 27 H 5.729669 6.228538 2.881575 4.702285 6.071602 28 H 6.665265 6.409563 4.812489 5.837800 7.143113 29 H 6.651614 6.202150 5.665738 5.691719 7.410347 30 H 5.702884 4.635862 5.484258 5.568893 6.203464 11 12 13 14 15 11 C 0.000000 12 C 1.471818 0.000000 13 C 2.441017 1.546561 0.000000 14 C 2.832126 2.571694 1.540033 0.000000 15 C 2.506940 3.062728 2.567038 1.542137 0.000000 16 C 1.537821 2.639838 2.980221 2.496254 1.523511 17 H 2.146442 1.106413 2.191688 3.518920 4.009219 18 H 2.797958 2.174518 1.107130 2.173068 2.838969 19 H 3.860038 3.518170 2.173042 1.105673 2.176113 20 H 2.844633 3.454495 2.841549 2.183084 1.107709 21 H 2.943856 3.535442 4.453734 5.335046 4.892921 22 H 4.608336 5.613792 6.323827 6.839222 5.932318 23 H 4.824308 6.007350 6.248484 6.260879 5.027975 24 H 4.189994 5.589804 5.883389 5.433207 3.950921 25 H 2.853601 4.294993 5.040059 4.722027 3.517325 26 H 2.233905 3.123791 3.567987 2.900304 2.177444 27 H 3.473973 4.072784 3.519777 2.186345 1.103998 28 H 3.199941 2.850638 2.174930 1.106805 2.176176 29 H 3.394593 2.180150 1.104875 2.176492 3.515358 30 H 2.128142 1.109450 2.191580 2.937331 3.594953 16 17 18 19 20 16 C 0.000000 17 H 3.561996 0.000000 18 H 3.402931 2.442979 0.000000 19 H 3.457958 4.342046 2.488824 0.000000 20 H 2.172880 4.194842 2.664894 2.507135 0.000000 21 H 4.117047 3.095958 4.117252 6.131641 4.589213 22 H 5.198595 5.397987 5.854384 7.536770 5.394619 23 H 4.719805 6.173448 5.726172 6.744956 4.286939 24 H 3.434585 6.129813 5.747959 6.032117 3.634362 25 H 2.233895 4.916856 5.284907 5.632065 3.779179 26 H 1.102217 4.121391 4.220725 3.873342 3.077858 27 H 2.177194 5.069234 3.834032 2.503845 1.770426 28 H 2.761363 3.883754 3.085587 1.770051 3.093164 29 H 3.979573 2.575088 1.771711 2.491854 3.838039 30 H 3.042439 1.773141 3.086068 3.909933 4.231329 21 22 23 24 25 21 H 0.000000 22 H 2.398018 0.000000 23 H 3.931167 2.449503 0.000000 24 H 4.690488 3.951340 2.367381 0.000000 25 H 4.123842 4.341848 3.978750 2.289023 0.000000 26 H 4.946645 6.037731 5.607171 3.997850 2.398485 27 H 5.881869 6.688323 5.482300 4.070682 3.829825 28 H 5.975288 7.561786 7.070649 5.970725 4.931458 29 H 5.264856 7.277549 7.310476 6.984562 6.061392 30 H 4.368077 6.463475 6.918531 6.243956 4.638600 26 27 28 29 30 26 H 0.000000 27 H 2.438073 0.000000 28 H 2.730286 2.506286 0.000000 29 H 4.408987 4.344909 2.493676 0.000000 30 H 3.138357 4.449621 2.783025 2.455205 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856439 1.557195 0.103467 2 6 0 -0.700007 0.757747 0.539687 3 6 0 -0.800937 -0.719340 0.956507 4 6 0 -1.580007 -1.553956 -0.055571 5 6 0 -2.424389 -0.673179 -1.001103 6 6 0 -2.984049 0.588569 -0.320046 7 1 0 -2.208835 2.228327 0.911746 8 1 0 -0.892349 -2.178259 -0.657074 9 1 0 -1.801055 -0.368778 -1.864804 10 1 0 -3.572408 0.295979 0.570156 11 6 0 0.642915 0.778190 0.552252 12 6 0 1.793715 1.592405 0.129214 13 6 0 2.629290 0.754185 -0.866304 14 6 0 2.888559 -0.680427 -0.369949 15 6 0 1.587805 -1.456253 -0.079569 16 6 0 0.779195 -0.696976 0.964814 17 1 0 1.477262 2.542950 -0.340329 18 1 0 2.097928 0.714405 -1.836772 19 1 0 3.482452 -1.227523 -1.125256 20 1 0 1.001421 -1.570272 -1.012400 21 1 0 -1.575301 2.217605 -0.741538 22 1 0 -3.683384 1.104496 -1.001267 23 1 0 -3.256144 -1.271757 -1.414728 24 1 0 -2.239377 -2.262078 0.479987 25 1 0 -1.207635 -0.865910 1.971915 26 1 0 1.190821 -0.854508 1.975077 27 1 0 1.820068 -2.477915 0.268385 28 1 0 3.508222 -0.646452 0.546501 29 1 0 3.592264 1.260990 -1.057564 30 1 0 2.412146 1.869749 1.007566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7544234 0.7055301 0.5966869 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5417423807 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 0.000313 -0.000003 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837190221472E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 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 -0.000086683 -0.000026632 0.000010688 2 6 0.000053435 -0.000053435 -0.000007878 3 6 0.000172280 0.000102924 0.000039746 4 6 -0.000085701 -0.000081688 -0.000148865 5 6 -0.000031639 0.000043769 0.000067387 6 6 -0.000008417 -0.000039139 -0.000027772 7 1 -0.000011385 0.000002603 -0.000006186 8 1 0.000081643 0.000149606 0.000083662 9 1 0.000006909 -0.000025065 -0.000005141 10 1 0.000010720 -0.000005909 0.000016949 11 6 0.000181343 -0.000090471 0.000070281 12 6 -0.000013061 0.000068124 -0.000116577 13 6 0.000064422 0.000001390 -0.000013208 14 6 -0.000070317 0.000010703 0.000025093 15 6 0.000148476 -0.000009636 -0.000064169 16 6 -0.000224454 -0.000033310 0.000002664 17 1 -0.000039267 -0.000030691 0.000045152 18 1 -0.000043675 -0.000009528 0.000016477 19 1 0.000030319 -0.000009145 -0.000037119 20 1 -0.000050075 0.000032388 0.000083348 21 1 -0.000011386 -0.000019893 0.000008848 22 1 -0.000010926 -0.000017004 0.000018687 23 1 0.000009013 0.000002656 0.000002318 24 1 0.000004642 0.000005142 -0.000010014 25 1 -0.000051260 -0.000043111 -0.000059731 26 1 0.000049686 0.000046733 -0.000043194 27 1 -0.000019638 0.000003101 0.000028410 28 1 0.000002180 0.000011745 -0.000021447 29 1 -0.000018998 0.000011161 0.000001213 30 1 -0.000038187 0.000002613 0.000040378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224454 RMS 0.000060805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187912 RMS 0.000025880 Search for a local minimum. Step number 26 out of a maximum of 180 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 19 20 21 22 23 24 25 26 DE= -2.69D-06 DEPred=-2.03D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 2.1213D+00 2.4826D-01 Trust test= 1.33D+00 RLast= 8.28D-02 DXMaxT set to 1.26D+00 ITU= 1 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00143 0.00260 0.00411 0.00585 Eigenvalues --- 0.00871 0.01216 0.02291 0.02394 0.02489 Eigenvalues --- 0.02770 0.02995 0.03146 0.03348 0.03864 Eigenvalues --- 0.03984 0.04140 0.04337 0.04568 0.04692 Eigenvalues --- 0.04984 0.05043 0.05330 0.05480 0.05819 Eigenvalues --- 0.05895 0.05935 0.06609 0.07014 0.07256 Eigenvalues --- 0.07754 0.07863 0.08204 0.08230 0.08493 Eigenvalues --- 0.08735 0.08777 0.08858 0.08950 0.09044 Eigenvalues --- 0.09416 0.09797 0.11032 0.11629 0.11910 Eigenvalues --- 0.12216 0.12321 0.13354 0.15777 0.16769 Eigenvalues --- 0.18072 0.18419 0.18777 0.19859 0.20510 Eigenvalues --- 0.21075 0.21581 0.22155 0.24173 0.24397 Eigenvalues --- 0.26253 0.26570 0.26789 0.28295 0.29100 Eigenvalues --- 0.31125 0.32120 0.33738 0.34070 0.34375 Eigenvalues --- 0.35397 0.37378 0.37883 0.38919 0.40190 Eigenvalues --- 0.42408 0.43563 0.47545 0.48613 0.51096 Eigenvalues --- 0.56353 0.62876 0.64605 0.66274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.43369175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80735 -1.89422 0.24976 0.33482 0.50229 Iteration 1 RMS(Cart)= 0.00410974 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78165 0.00010 0.00008 0.00012 0.00018 2.78183 R2 2.92090 -0.00001 0.00011 0.00005 0.00016 2.92106 R3 2.09403 0.00000 0.00022 -0.00010 0.00012 2.09415 R4 2.09514 0.00001 -0.00024 0.00026 0.00002 2.09516 R5 2.90656 0.00008 -0.00024 0.00029 0.00005 2.90661 R6 2.53816 0.00004 0.00002 0.00005 0.00007 2.53823 R7 2.88320 0.00004 0.00012 0.00000 0.00013 2.88333 R8 2.98636 -0.00008 -0.00004 -0.00011 -0.00016 2.98620 R9 2.08551 0.00008 0.00019 0.00005 0.00024 2.08575 R10 2.91703 0.00008 -0.00016 0.00008 -0.00007 2.91696 R11 2.09106 0.00019 0.00003 0.00009 0.00013 2.09119 R12 2.08986 0.00001 0.00002 0.00003 0.00005 2.08990 R13 2.90862 0.00006 0.00023 -0.00004 0.00020 2.90882 R14 2.09341 0.00000 -0.00015 0.00009 -0.00006 2.09335 R15 2.08830 -0.00001 0.00000 -0.00007 -0.00007 2.08822 R16 2.09089 -0.00002 0.00002 -0.00007 -0.00006 2.09083 R17 2.08668 0.00003 -0.00015 0.00020 0.00005 2.08674 R18 2.78133 -0.00011 -0.00019 0.00007 -0.00011 2.78122 R19 2.90606 0.00007 0.00017 0.00002 0.00020 2.90626 R20 2.92258 0.00000 0.00017 -0.00002 0.00015 2.92273 R21 2.09082 0.00006 -0.00006 0.00015 0.00009 2.09091 R22 2.09656 -0.00005 -0.00011 -0.00005 -0.00016 2.09640 R23 2.91024 0.00001 -0.00016 0.00008 -0.00008 2.91016 R24 2.09217 0.00003 -0.00002 0.00008 0.00005 2.09223 R25 2.08791 -0.00002 0.00004 -0.00005 -0.00001 2.08790 R26 2.91422 -0.00004 -0.00016 0.00009 -0.00008 2.91414 R27 2.08942 -0.00001 0.00007 -0.00007 0.00001 2.08942 R28 2.09156 0.00002 -0.00003 0.00008 0.00005 2.09161 R29 2.87902 0.00006 0.00010 0.00002 0.00011 2.87913 R30 2.09327 0.00010 0.00025 -0.00001 0.00024 2.09351 R31 2.08625 -0.00001 -0.00004 -0.00002 -0.00005 2.08620 R32 2.08289 0.00006 0.00017 -0.00006 0.00011 2.08300 A1 1.89018 0.00001 0.00014 0.00010 0.00024 1.89042 A2 1.94187 0.00001 -0.00064 0.00021 -0.00043 1.94144 A3 1.92854 0.00000 0.00040 -0.00014 0.00026 1.92879 A4 1.92560 0.00000 -0.00017 -0.00006 -0.00023 1.92537 A5 1.92777 -0.00002 -0.00003 0.00007 0.00003 1.92780 A6 1.85023 0.00000 0.00031 -0.00018 0.00012 1.85035 A7 2.15355 -0.00002 -0.00004 0.00013 0.00009 2.15364 A8 1.64857 -0.00002 0.00015 -0.00009 0.00007 1.64863 A9 1.95959 0.00000 0.00011 0.00023 0.00034 1.95993 A10 1.49294 0.00001 0.00001 -0.00001 0.00000 1.49294 A11 1.98348 -0.00001 -0.00010 -0.00026 -0.00036 1.98311 A12 2.11975 -0.00001 0.00001 0.00026 0.00026 2.12001 A13 1.92784 -0.00001 0.00001 -0.00019 -0.00018 1.92766 A14 1.94499 0.00001 -0.00005 0.00000 -0.00004 1.94494 A15 1.95359 0.00000 -0.00035 -0.00002 -0.00039 1.95320 A16 1.93038 0.00001 0.00018 0.00020 0.00038 1.93076 A17 1.91079 0.00000 -0.00012 -0.00003 -0.00015 1.91064 A18 1.90593 -0.00001 0.00030 0.00000 0.00030 1.90623 A19 1.91330 0.00001 -0.00003 -0.00005 -0.00008 1.91322 A20 1.84680 -0.00001 0.00005 -0.00010 -0.00005 1.84675 A21 1.97752 0.00000 -0.00069 -0.00008 -0.00077 1.97675 A22 1.90347 0.00000 0.00015 0.00003 0.00018 1.90365 A23 1.90914 0.00000 0.00024 -0.00001 0.00024 1.90937 A24 1.90110 -0.00001 0.00022 -0.00016 0.00006 1.90116 A25 1.91343 0.00000 0.00009 0.00013 0.00022 1.91366 A26 1.85514 0.00000 0.00004 0.00009 0.00013 1.85527 A27 1.94947 0.00001 -0.00003 0.00012 0.00008 1.94955 A28 1.91049 -0.00001 0.00000 -0.00001 -0.00001 1.91048 A29 1.91587 -0.00001 0.00002 -0.00008 -0.00006 1.91581 A30 1.90983 -0.00001 -0.00023 0.00009 -0.00014 1.90969 A31 1.91805 0.00001 0.00004 -0.00001 0.00003 1.91808 A32 1.85785 0.00000 0.00021 -0.00012 0.00009 1.85795 A33 1.64739 -0.00003 -0.00017 0.00002 -0.00015 1.64723 A34 2.13943 0.00002 0.00032 0.00009 0.00042 2.13985 A35 1.88349 0.00001 0.00007 0.00010 0.00018 1.88367 A36 1.95370 -0.00001 -0.00014 -0.00011 -0.00025 1.95345 A37 1.92472 -0.00001 0.00020 -0.00004 0.00015 1.92487 A38 1.92516 0.00001 -0.00030 0.00005 -0.00025 1.92490 A39 1.92191 0.00000 0.00007 0.00002 0.00009 1.92199 A40 1.85527 0.00001 0.00009 -0.00001 0.00009 1.85536 A41 1.96967 0.00001 0.00003 0.00002 0.00007 1.96974 A42 1.90119 -0.00001 -0.00019 -0.00007 -0.00027 1.90092 A43 1.91103 -0.00001 -0.00017 0.00012 -0.00007 1.91096 A44 1.90694 0.00000 0.00006 -0.00004 0.00002 1.90695 A45 1.91385 0.00000 0.00011 0.00001 0.00011 1.91395 A46 1.85777 0.00001 0.00017 -0.00004 0.00014 1.85791 A47 1.96853 0.00000 -0.00033 0.00002 -0.00030 1.96823 A48 1.90837 0.00000 0.00005 0.00011 0.00016 1.90852 A49 1.90978 0.00001 0.00016 -0.00003 0.00013 1.90991 A50 1.91002 0.00000 0.00014 0.00011 0.00024 1.91027 A51 1.90897 0.00000 0.00007 -0.00007 0.00000 1.90896 A52 1.85469 -0.00001 -0.00007 -0.00015 -0.00021 1.85448 A53 1.90290 -0.00001 -0.00022 -0.00018 -0.00040 1.90250 A54 1.91742 0.00000 -0.00006 -0.00001 -0.00006 1.91735 A55 1.92566 0.00001 0.00019 0.00013 0.00032 1.92598 A56 1.92583 0.00001 0.00014 -0.00002 0.00012 1.92595 A57 1.93565 0.00000 0.00002 0.00013 0.00016 1.93580 A58 1.85619 -0.00001 -0.00007 -0.00005 -0.00011 1.85607 A59 1.49428 0.00003 0.00001 0.00008 0.00008 1.49436 A60 2.11769 0.00001 0.00006 0.00018 0.00024 2.11793 A61 1.95649 0.00000 0.00000 0.00013 0.00014 1.95663 A62 1.91899 -0.00002 -0.00035 -0.00010 -0.00045 1.91854 A63 1.99994 0.00001 0.00042 0.00001 0.00043 2.00037 A64 1.93786 -0.00002 -0.00008 -0.00023 -0.00032 1.93755 A65 3.80212 -0.00004 0.00011 0.00005 0.00015 3.80227 A66 3.78682 0.00000 0.00016 0.00011 0.00027 3.78709 A67 2.98908 -0.00001 -0.00003 -0.00039 -0.00043 2.98865 A68 2.97618 0.00000 -0.00024 0.00000 -0.00024 2.97595 D1 -0.33664 -0.00001 -0.00520 -0.00060 -0.00581 -0.34245 D2 1.78254 0.00000 -0.00572 -0.00048 -0.00620 1.77634 D3 -2.45026 0.00000 -0.00549 -0.00066 -0.00615 -2.45642 D4 -0.62418 0.00002 0.00450 0.00099 0.00550 -0.61868 D5 1.49374 0.00001 0.00419 0.00118 0.00537 1.49912 D6 -2.75621 0.00001 0.00446 0.00099 0.00545 -2.75076 D7 -2.75336 0.00000 0.00531 0.00070 0.00601 -2.74735 D8 -0.63544 0.00000 0.00500 0.00089 0.00589 -0.62955 D9 1.39779 -0.00001 0.00527 0.00070 0.00597 1.40376 D10 1.48992 0.00001 0.00506 0.00093 0.00598 1.49590 D11 -2.67534 0.00001 0.00475 0.00111 0.00586 -2.66949 D12 -0.64211 0.00000 0.00502 0.00092 0.00594 -0.63618 D13 -0.44503 -0.00001 -0.00587 -0.00050 -0.00638 -0.45141 D14 1.89092 -0.00001 -0.00561 -0.00003 -0.00565 1.88527 D15 -2.49568 0.00000 -0.00520 -0.00028 -0.00548 -2.50115 D16 0.45982 0.00001 -0.00721 -0.00080 -0.00799 0.45182 D17 2.27655 0.00001 -0.00785 -0.00090 -0.00874 2.26781 D18 -2.28119 0.00001 -0.00787 -0.00105 -0.00891 -2.29011 D19 3.13389 -0.00001 -0.00531 0.00005 -0.00525 3.12864 D20 -1.33257 -0.00001 -0.00595 -0.00004 -0.00599 -1.33856 D21 0.39288 -0.00001 -0.00597 -0.00019 -0.00617 0.38671 D22 -1.36187 0.00000 -0.00591 -0.00039 -0.00629 -1.36816 D23 0.45486 -0.00001 -0.00655 -0.00048 -0.00703 0.44782 D24 2.18031 -0.00001 -0.00657 -0.00064 -0.00721 2.17309 D25 0.85115 -0.00001 -0.00003 -0.00102 -0.00106 0.85009 D26 2.98483 -0.00001 0.00000 -0.00071 -0.00071 2.98412 D27 -1.35277 0.00001 -0.00006 -0.00074 -0.00079 -1.35356 D28 -2.13793 0.00000 0.00000 -0.00063 -0.00062 -2.13856 D29 -0.00425 0.00000 0.00003 -0.00031 -0.00028 -0.00453 D30 1.94133 0.00002 -0.00002 -0.00034 -0.00036 1.94097 D31 0.00436 0.00000 -0.00003 0.00032 0.00029 0.00465 D32 0.93822 -0.00001 -0.00092 0.00007 -0.00085 0.93737 D33 2.94110 0.00000 -0.00131 0.00009 -0.00122 2.93988 D34 -1.40636 -0.00001 -0.00136 -0.00006 -0.00143 -1.40779 D35 -0.30158 0.00001 0.00599 0.00207 0.00807 -0.29351 D36 1.82800 0.00001 0.00626 0.00219 0.00845 1.83645 D37 -2.42681 0.00001 0.00635 0.00218 0.00853 -2.41828 D38 -2.02501 0.00000 0.00590 0.00180 0.00771 -2.01730 D39 0.10457 -0.00001 0.00617 0.00193 0.00809 0.11266 D40 2.13295 -0.00001 0.00626 0.00191 0.00817 2.14112 D41 1.93211 -0.00001 0.00595 0.00175 0.00770 1.93981 D42 -2.22150 -0.00001 0.00622 0.00187 0.00809 -2.21341 D43 -0.19312 -0.00001 0.00631 0.00185 0.00817 -0.18495 D44 0.00371 0.00000 -0.00003 0.00027 0.00024 0.00395 D45 -1.92888 0.00000 0.00037 0.00032 0.00069 -1.92819 D46 2.00715 0.00002 0.00043 0.00033 0.00076 2.00791 D47 1.98384 0.00001 0.00011 0.00058 0.00069 1.98453 D48 0.05125 0.00001 0.00051 0.00063 0.00113 0.05238 D49 -2.29591 0.00003 0.00057 0.00064 0.00121 -2.29470 D50 -1.98030 0.00001 0.00008 0.00056 0.00064 -1.97966 D51 2.37029 0.00001 0.00048 0.00060 0.00108 2.37138 D52 0.02313 0.00003 0.00055 0.00061 0.00116 0.02429 D53 -0.59813 -0.00001 -0.00661 -0.00176 -0.00837 -0.60650 D54 1.52239 -0.00001 -0.00668 -0.00200 -0.00868 1.51370 D55 -2.73861 -0.00001 -0.00642 -0.00187 -0.00830 -2.74691 D56 -2.74165 -0.00001 -0.00680 -0.00200 -0.00880 -2.75046 D57 -0.62113 -0.00002 -0.00688 -0.00223 -0.00911 -0.63025 D58 1.40105 -0.00001 -0.00662 -0.00211 -0.00873 1.39232 D59 1.52565 0.00000 -0.00702 -0.00186 -0.00887 1.51678 D60 -2.63701 -0.00001 -0.00709 -0.00209 -0.00918 -2.64620 D61 -0.61483 0.00000 -0.00683 -0.00196 -0.00880 -0.62362 D62 1.14101 0.00000 0.00119 0.00017 0.00136 1.14236 D63 -0.97730 0.00000 0.00137 0.00004 0.00141 -0.97589 D64 -3.01140 0.00000 0.00122 0.00014 0.00136 -3.01004 D65 -0.98084 0.00000 0.00131 0.00029 0.00160 -0.97924 D66 -3.09915 0.00000 0.00148 0.00017 0.00165 -3.09750 D67 1.14994 0.00000 0.00134 0.00026 0.00160 1.15154 D68 -3.00408 0.00000 0.00109 0.00020 0.00129 -3.00279 D69 1.16080 0.00000 0.00126 0.00007 0.00134 1.16214 D70 -0.87330 0.00000 0.00112 0.00017 0.00129 -0.87201 D71 0.79626 -0.00002 -0.00101 -0.00035 -0.00136 0.79490 D72 2.91785 -0.00001 -0.00142 -0.00029 -0.00171 2.91614 D73 -1.30369 -0.00002 -0.00126 -0.00041 -0.00166 -1.30535 D74 -0.00425 0.00000 0.00003 -0.00031 -0.00028 -0.00453 D75 2.12165 0.00002 0.00005 -0.00011 -0.00005 2.12160 D76 -1.96468 -0.00001 -0.00002 -0.00050 -0.00052 -1.96520 D77 -2.98043 0.00000 0.00027 -0.00032 -0.00004 -2.98047 D78 -0.85453 0.00002 0.00029 -0.00011 0.00018 -0.85435 D79 1.34232 -0.00002 0.00022 -0.00050 -0.00028 1.34204 D80 -0.82369 0.00001 0.00067 0.00048 0.00115 -0.82254 D81 1.29743 0.00001 0.00063 0.00039 0.00103 1.29846 D82 -2.96066 0.00000 0.00064 0.00037 0.00101 -2.95965 D83 -2.96288 0.00001 0.00098 0.00053 0.00150 -2.96138 D84 -0.84177 0.00001 0.00094 0.00044 0.00138 -0.84038 D85 1.18333 0.00001 0.00094 0.00042 0.00136 1.18469 D86 1.27803 0.00000 0.00100 0.00050 0.00149 1.27953 D87 -2.88404 0.00000 0.00096 0.00041 0.00137 -2.88267 D88 -0.85894 0.00000 0.00096 0.00039 0.00135 -0.85759 D89 1.00606 0.00001 0.00042 -0.00009 0.00034 1.00639 D90 3.13544 0.00001 0.00041 0.00014 0.00056 3.13599 D91 -1.12299 0.00001 0.00045 0.00001 0.00046 -1.12253 D92 -1.11180 0.00002 0.00060 0.00002 0.00062 -1.11118 D93 1.01758 0.00002 0.00059 0.00025 0.00084 1.01842 D94 3.04234 0.00002 0.00062 0.00012 0.00074 3.04308 D95 3.14145 0.00001 0.00030 0.00008 0.00038 -3.14135 D96 -1.01235 0.00001 0.00028 0.00031 0.00060 -1.01175 D97 1.01240 0.00001 0.00032 0.00018 0.00050 1.01291 D98 -1.01621 -0.00001 -0.00126 -0.00039 -0.00165 -1.01786 D99 1.09622 0.00000 -0.00127 -0.00053 -0.00180 1.09442 D100 3.13721 -0.00001 -0.00127 -0.00052 -0.00179 3.13543 D101 3.13852 -0.00001 -0.00120 -0.00062 -0.00182 3.13671 D102 -1.03223 -0.00001 -0.00121 -0.00076 -0.00197 -1.03420 D103 1.00877 -0.00002 -0.00121 -0.00075 -0.00195 1.00681 D104 1.11329 0.00000 -0.00123 -0.00046 -0.00170 1.11159 D105 -3.05746 0.00001 -0.00124 -0.00061 -0.00185 -3.05931 D106 -1.01647 0.00000 -0.00124 -0.00059 -0.00183 -1.01830 D107 2.57193 0.00002 0.00060 0.00052 0.00113 2.57306 D108 0.87502 -0.00001 0.00080 0.00041 0.00121 0.87623 D109 -1.35665 0.00001 0.00057 0.00066 0.00123 -1.35542 D110 0.46465 0.00002 0.00073 0.00066 0.00139 0.46604 D111 -1.23227 -0.00001 0.00092 0.00055 0.00147 -1.23079 D112 2.81925 0.00001 0.00070 0.00079 0.00149 2.82074 D113 -1.58755 0.00002 0.00071 0.00065 0.00136 -1.58619 D114 2.99872 -0.00001 0.00091 0.00054 0.00145 3.00017 D115 0.76705 0.00001 0.00068 0.00078 0.00146 0.76852 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.022282 0.001800 NO RMS Displacement 0.004113 0.001200 NO Predicted change in Energy=-3.321982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721313 -0.613784 0.073855 2 6 0 -0.615881 0.177667 -0.490640 3 6 0 -0.817725 1.525089 -1.204434 4 6 0 -1.702406 2.476939 -0.404833 5 6 0 -2.503090 1.737711 0.688378 6 6 0 -2.936563 0.320889 0.271120 7 1 0 -1.989903 -1.459085 -0.590511 8 1 0 -1.093778 3.272912 0.064831 9 1 0 -1.885451 1.669080 1.605399 10 1 0 -3.516072 0.375673 -0.669802 11 6 0 0.723798 0.271566 -0.467159 12 6 0 1.917560 -0.337390 0.141266 13 6 0 2.643302 0.754515 0.961723 14 6 0 2.806420 2.075480 0.187114 15 6 0 1.460068 2.660740 -0.284977 16 6 0 0.758040 1.638821 -1.170475 17 1 0 1.658585 -1.195832 0.789546 18 1 0 2.072150 0.944216 1.891023 19 1 0 3.324734 2.813611 0.826669 20 1 0 0.829543 2.908742 0.591512 21 1 0 -1.420603 -1.067443 1.039778 22 1 0 -3.614867 -0.103950 1.031903 23 1 0 -3.393331 2.334278 0.957991 24 1 0 -2.399550 2.995018 -1.089425 25 1 0 -1.192864 1.426391 -2.237752 26 1 0 1.196887 1.624135 -2.181519 27 1 0 1.622622 3.607697 -0.828668 28 1 0 3.462267 1.909985 -0.688984 29 1 0 3.635338 0.382149 1.274683 30 1 0 2.590913 -0.733806 -0.646223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472083 0.000000 3 C 2.650523 1.538112 0.000000 4 C 3.127630 2.544513 1.525791 0.000000 5 C 2.553105 2.717605 2.543305 1.543587 0.000000 6 C 1.545756 2.446703 2.849005 2.574608 1.539281 7 H 1.108177 2.139362 3.264384 3.950875 3.481152 8 H 3.937040 3.180797 2.177641 1.106610 2.175273 9 H 2.753913 2.868710 3.009307 2.174207 1.107753 10 H 2.180186 2.912458 2.981287 2.788353 2.173921 11 C 2.656145 1.343171 2.119242 3.279332 3.727955 12 C 3.649977 2.661374 3.572326 4.617664 4.914012 13 C 4.659443 3.614469 4.155084 4.870256 5.246593 14 C 5.267383 3.971547 3.920938 4.565203 5.343804 15 C 4.579569 3.243072 2.706186 3.170078 4.184020 16 C 3.573483 2.117737 1.580229 2.709695 3.755008 17 H 3.503527 2.949334 4.184672 5.119770 5.092686 18 H 4.485513 3.672251 4.274417 4.676266 4.796750 19 H 6.146247 4.920564 4.790160 5.186722 5.927919 20 H 4.379843 3.274000 2.802393 2.754982 3.533715 21 H 1.108711 2.130740 3.481547 3.837832 3.027234 22 H 2.182507 3.375109 3.934333 3.518906 2.178479 23 H 3.502630 3.803121 3.458990 2.176435 1.105040 24 H 3.851841 3.387843 2.162427 1.105930 2.179936 25 H 3.128114 2.223651 1.103730 2.173218 3.221156 26 H 4.314033 2.870099 2.241242 3.505679 4.683912 27 H 5.460526 4.109777 3.230131 3.537522 4.777005 28 H 5.815569 4.435264 4.328067 5.203463 6.124728 29 H 5.579209 4.607716 5.223227 5.974984 6.313604 30 H 4.373581 3.337442 4.127108 5.366539 5.817080 6 7 8 9 10 6 C 0.000000 7 H 2.192460 0.000000 8 H 3.486093 4.860484 0.000000 9 H 2.168584 3.823395 2.360587 0.000000 10 H 1.106420 2.387848 3.847231 3.083564 0.000000 11 C 3.734398 3.220954 3.548898 3.613409 4.245986 12 C 4.900276 4.130613 4.701944 4.542301 5.539914 13 C 5.639136 5.364330 4.594835 4.664799 6.383046 14 C 6.005622 6.008541 4.081708 4.918368 6.602844 15 C 5.011438 5.382250 2.649387 3.968553 5.489225 16 C 4.179143 4.181457 2.761424 3.833333 4.484892 17 H 4.866682 3.909645 5.298149 4.629635 5.601464 18 H 5.300927 5.332368 4.333694 4.033561 6.173272 19 H 6.762110 6.964890 4.507173 5.390955 7.414823 20 H 4.580741 5.331451 2.027111 3.152130 5.185723 21 H 2.194638 1.770685 4.460494 2.832766 3.065328 22 H 1.104254 2.666295 4.323692 2.542324 1.770762 23 H 2.175814 4.330944 2.639452 1.770686 2.549688 24 H 3.048020 4.500640 1.764814 3.047045 2.878137 25 H 3.249163 3.416819 2.953192 3.912593 2.993288 26 H 4.979889 4.710965 3.607173 4.882988 5.104501 27 H 5.727024 6.227306 2.879106 4.689296 6.072676 28 H 6.662737 6.409875 4.814910 5.824115 7.145048 29 H 6.648366 6.205839 5.673164 5.678439 7.411055 30 H 5.701481 4.638212 5.489657 5.557112 6.206994 11 12 13 14 15 11 C 0.000000 12 C 1.471759 0.000000 13 C 2.441196 1.546643 0.000000 14 C 2.831871 2.571792 1.539992 0.000000 15 C 2.506679 3.062640 2.566710 1.542097 0.000000 16 C 1.537925 2.640182 2.980348 2.495912 1.523571 17 H 2.146250 1.106462 2.191612 3.518796 4.008386 18 H 2.798488 2.174411 1.107159 2.173066 2.838323 19 H 3.860162 3.518340 2.173123 1.105675 2.176260 20 H 2.843707 3.453096 2.840330 2.183095 1.107836 21 H 2.943171 3.533218 4.454317 5.335983 4.894138 22 H 4.605672 5.608518 6.317164 6.833484 5.927280 23 H 4.820434 6.000867 6.239920 6.252850 5.020660 24 H 4.190431 5.590794 5.887055 5.438494 3.956707 25 H 2.853457 4.294810 5.040261 4.721818 3.517812 26 H 2.234342 3.124464 3.567677 2.899091 2.177311 27 H 3.473952 4.073262 3.519650 2.186522 1.103970 28 H 3.198881 2.850637 2.175006 1.106830 2.176156 29 H 3.394600 2.180168 1.104869 2.176529 3.515155 30 H 2.128134 1.109365 2.191651 2.938194 3.596144 16 17 18 19 20 16 C 0.000000 17 H 3.562011 0.000000 18 H 3.403253 2.442149 0.000000 19 H 3.457836 4.342011 2.489267 0.000000 20 H 2.173111 4.192142 2.663112 2.508052 0.000000 21 H 4.117714 3.092006 4.119553 6.134021 4.590659 22 H 5.197118 5.390755 5.846272 7.530760 5.387304 23 H 4.716769 6.165380 5.716144 6.736423 4.277497 24 H 3.437472 6.128802 5.751952 6.039185 3.641433 25 H 2.233884 4.916437 5.285792 5.632384 3.780507 26 H 1.102275 4.122209 4.220660 3.871922 3.078125 27 H 2.177338 5.068905 3.833135 2.503577 1.770430 28 H 2.760110 3.883996 3.085705 1.769932 3.093287 29 H 3.979556 2.575449 1.771821 2.491826 3.837040 30 H 3.043620 1.773172 3.085854 3.910508 4.231143 21 22 23 24 25 21 H 0.000000 22 H 2.396492 0.000000 23 H 3.933198 2.449387 0.000000 24 H 4.689928 3.947230 2.369828 0.000000 25 H 4.124715 4.347262 3.984857 2.288086 0.000000 26 H 4.946978 6.038653 5.606329 4.000794 2.398578 27 H 5.882962 6.683512 5.474808 4.076915 3.830219 28 H 5.974623 7.556667 7.063411 5.974826 4.929787 29 H 5.264887 7.270537 7.301595 6.988273 6.061286 30 H 4.364192 6.459453 6.913597 6.245421 4.638576 26 27 28 29 30 26 H 0.000000 27 H 2.438436 0.000000 28 H 2.727878 2.507196 0.000000 29 H 4.408390 4.345028 2.494038 0.000000 30 H 3.140116 4.451912 2.784012 2.454804 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857178 1.556977 0.106391 2 6 0 -0.700481 0.757328 0.541871 3 6 0 -0.801097 -0.719933 0.958240 4 6 0 -1.581772 -1.554434 -0.052796 5 6 0 -2.418452 -0.672461 -1.003980 6 6 0 -2.982222 0.588743 -0.325073 7 1 0 -2.212873 2.223097 0.917453 8 1 0 -0.896079 -2.185319 -0.649785 9 1 0 -1.788461 -0.367268 -1.862517 10 1 0 -3.575975 0.295186 0.561182 11 6 0 0.642485 0.777815 0.553266 12 6 0 1.792552 1.592555 0.129449 13 6 0 2.628438 0.754655 -0.866204 14 6 0 2.887654 -0.680112 -0.370399 15 6 0 1.586646 -1.455884 -0.081232 16 6 0 0.778962 -0.697736 0.964773 17 1 0 1.475021 2.542543 -0.340608 18 1 0 2.097031 0.715273 -1.836697 19 1 0 3.482238 -1.226831 -1.125440 20 1 0 0.999952 -1.567753 -1.014278 21 1 0 -1.575053 2.222385 -0.734368 22 1 0 -3.677339 1.105443 -1.010063 23 1 0 -3.247404 -1.270031 -1.424529 24 1 0 -2.246799 -2.256476 0.483821 25 1 0 -1.206672 -0.866467 1.974240 26 1 0 1.191886 -0.856466 1.974382 27 1 0 1.818169 -2.478382 0.264666 28 1 0 3.506717 -0.646605 0.546504 29 1 0 3.591367 1.261666 -1.057105 30 1 0 2.411077 1.870925 1.007303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7530016 0.7059920 0.5971718 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5650691619 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 0.000190 -0.000016 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837065676575E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0002 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 -0.000052530 -0.000018539 -0.000009552 2 6 0.000008096 -0.000062218 0.000023346 3 6 0.000140549 0.000100496 0.000008360 4 6 -0.000035047 -0.000076981 -0.000095206 5 6 -0.000038825 0.000004957 0.000022216 6 6 0.000022580 -0.000007326 -0.000011147 7 1 -0.000005152 0.000006830 0.000024356 8 1 0.000049861 0.000087234 0.000048291 9 1 0.000014360 -0.000013015 0.000009292 10 1 0.000003267 -0.000010495 0.000014906 11 6 0.000081696 -0.000030137 0.000019430 12 6 0.000009942 0.000084862 -0.000064440 13 6 0.000037382 -0.000040537 -0.000016119 14 6 -0.000040630 0.000027584 0.000016547 15 6 0.000059846 0.000014861 -0.000015358 16 6 -0.000171252 -0.000040323 0.000018116 17 1 -0.000026049 -0.000034779 0.000029014 18 1 -0.000020645 -0.000001504 0.000015139 19 1 0.000011047 -0.000013146 -0.000028777 20 1 -0.000006378 0.000009900 0.000021454 21 1 -0.000008912 0.000000028 -0.000019266 22 1 0.000002110 -0.000006270 0.000001573 23 1 0.000004130 0.000004349 -0.000006385 24 1 0.000003060 0.000007194 0.000000909 25 1 -0.000020790 -0.000020407 -0.000019109 26 1 0.000024153 0.000014440 -0.000015241 27 1 -0.000007395 -0.000005719 0.000020107 28 1 0.000000832 0.000004273 -0.000012909 29 1 -0.000021527 0.000017342 0.000004014 30 1 -0.000017780 -0.000002955 0.000016439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171252 RMS 0.000039607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110665 RMS 0.000015523 Search for a local minimum. Step number 27 out of a maximum of 180 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 19 20 21 22 23 24 25 26 27 DE= -1.25D-06 DEPred=-3.32D-07 R= 3.75D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 2.1213D+00 1.4605D-01 Trust test= 3.75D+00 RLast= 4.87D-02 DXMaxT set to 1.26D+00 ITU= 1 1 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00144 0.00258 0.00397 0.00506 Eigenvalues --- 0.00871 0.01149 0.02289 0.02387 0.02456 Eigenvalues --- 0.02696 0.02998 0.03109 0.03358 0.03863 Eigenvalues --- 0.03983 0.04125 0.04340 0.04573 0.04660 Eigenvalues --- 0.04987 0.05046 0.05322 0.05455 0.05782 Eigenvalues --- 0.05846 0.05913 0.06608 0.06995 0.07204 Eigenvalues --- 0.07756 0.07862 0.08127 0.08208 0.08467 Eigenvalues --- 0.08742 0.08757 0.08851 0.08942 0.08998 Eigenvalues --- 0.09408 0.09755 0.11038 0.11618 0.11901 Eigenvalues --- 0.12223 0.12315 0.13324 0.15764 0.16782 Eigenvalues --- 0.18093 0.18439 0.18618 0.19882 0.20512 Eigenvalues --- 0.21073 0.21489 0.22139 0.24310 0.24411 Eigenvalues --- 0.26297 0.26471 0.26782 0.28181 0.28979 Eigenvalues --- 0.31377 0.32131 0.33658 0.34183 0.34416 Eigenvalues --- 0.35309 0.37020 0.37743 0.38479 0.39901 Eigenvalues --- 0.42420 0.42966 0.46303 0.47974 0.49710 Eigenvalues --- 0.53116 0.61481 0.64618 0.66220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.25926780D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53459 -0.52575 -0.60782 0.57665 0.02234 Iteration 1 RMS(Cart)= 0.00167126 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78183 0.00004 0.00013 -0.00005 0.00008 2.78191 R2 2.92106 -0.00003 -0.00001 0.00000 -0.00001 2.92105 R3 2.09415 -0.00002 0.00005 -0.00008 -0.00002 2.09413 R4 2.09516 -0.00002 -0.00004 -0.00008 -0.00011 2.09505 R5 2.90661 0.00005 0.00005 0.00012 0.00017 2.90678 R6 2.53823 0.00001 0.00004 0.00001 0.00005 2.53828 R7 2.88333 -0.00001 0.00002 -0.00008 -0.00006 2.88327 R8 2.98620 -0.00010 -0.00023 -0.00027 -0.00050 2.98570 R9 2.08575 0.00003 0.00017 -0.00003 0.00014 2.08588 R10 2.91696 0.00004 0.00002 -0.00003 -0.00001 2.91695 R11 2.09119 0.00011 0.00022 0.00003 0.00025 2.09144 R12 2.08990 0.00000 0.00002 -0.00002 0.00000 2.08991 R13 2.90882 0.00001 0.00015 -0.00009 0.00006 2.90888 R14 2.09335 0.00002 -0.00004 0.00007 0.00003 2.09338 R15 2.08822 0.00000 -0.00002 0.00000 -0.00002 2.08820 R16 2.09083 -0.00001 -0.00005 -0.00001 -0.00006 2.09077 R17 2.08674 0.00000 0.00005 -0.00003 0.00002 2.08676 R18 2.78122 -0.00005 -0.00010 -0.00001 -0.00011 2.78112 R19 2.90626 0.00002 0.00015 -0.00008 0.00007 2.90633 R20 2.92273 -0.00002 0.00009 -0.00006 0.00003 2.92277 R21 2.09091 0.00005 0.00010 0.00009 0.00019 2.09110 R22 2.09640 -0.00002 -0.00013 0.00001 -0.00012 2.09628 R23 2.91016 0.00001 -0.00007 0.00001 -0.00006 2.91010 R24 2.09223 0.00002 0.00005 0.00004 0.00009 2.09232 R25 2.08790 -0.00002 -0.00005 -0.00005 -0.00010 2.08780 R26 2.91414 -0.00003 -0.00012 -0.00002 -0.00015 2.91400 R27 2.08942 -0.00002 -0.00003 -0.00006 -0.00009 2.08934 R28 2.09161 0.00001 0.00004 0.00003 0.00007 2.09168 R29 2.87913 0.00003 0.00011 0.00004 0.00015 2.87928 R30 2.09351 0.00002 0.00019 -0.00007 0.00012 2.09363 R31 2.08620 -0.00002 -0.00005 -0.00005 -0.00010 2.08610 R32 2.08300 0.00002 0.00008 -0.00003 0.00004 2.08304 A1 1.89042 0.00000 0.00011 0.00003 0.00014 1.89057 A2 1.94144 0.00002 -0.00017 0.00019 0.00002 1.94146 A3 1.92879 0.00000 0.00015 -0.00014 0.00001 1.92880 A4 1.92537 0.00000 -0.00013 0.00005 -0.00008 1.92530 A5 1.92780 -0.00001 -0.00002 0.00000 -0.00001 1.92778 A6 1.85035 0.00000 0.00006 -0.00014 -0.00008 1.85027 A7 2.15364 0.00000 -0.00009 0.00008 -0.00001 2.15363 A8 1.64863 -0.00003 0.00003 -0.00012 -0.00009 1.64854 A9 1.95993 0.00000 0.00018 0.00003 0.00021 1.96014 A10 1.49294 0.00002 0.00002 0.00004 0.00005 1.49299 A11 1.98311 -0.00001 -0.00031 -0.00005 -0.00036 1.98275 A12 2.12001 -0.00001 0.00009 0.00004 0.00013 2.12014 A13 1.92766 0.00000 -0.00008 -0.00003 -0.00011 1.92755 A14 1.94494 0.00000 0.00010 -0.00001 0.00009 1.94503 A15 1.95320 0.00000 -0.00019 0.00005 -0.00013 1.95307 A16 1.93076 0.00001 0.00014 0.00005 0.00019 1.93095 A17 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A18 1.90623 0.00000 0.00003 0.00003 0.00006 1.90628 A19 1.91322 0.00000 0.00006 -0.00007 -0.00001 1.91320 A20 1.84675 -0.00001 -0.00005 -0.00006 -0.00011 1.84664 A21 1.97675 0.00001 -0.00025 -0.00001 -0.00026 1.97649 A22 1.90365 0.00000 0.00005 -0.00002 0.00003 1.90368 A23 1.90937 -0.00001 0.00008 -0.00005 0.00003 1.90940 A24 1.90116 -0.00001 -0.00002 -0.00003 -0.00005 1.90111 A25 1.91366 0.00000 0.00006 0.00005 0.00012 1.91377 A26 1.85527 0.00001 0.00009 0.00006 0.00015 1.85542 A27 1.94955 0.00001 0.00007 0.00009 0.00016 1.94971 A28 1.91048 -0.00001 -0.00005 0.00005 0.00000 1.91048 A29 1.91581 -0.00001 -0.00006 -0.00006 -0.00012 1.91570 A30 1.90969 0.00000 -0.00005 0.00008 0.00002 1.90972 A31 1.91808 0.00000 0.00003 -0.00008 -0.00004 1.91804 A32 1.85795 0.00000 0.00005 -0.00008 -0.00003 1.85791 A33 1.64723 -0.00001 -0.00013 0.00002 -0.00011 1.64712 A34 2.13985 0.00001 0.00027 -0.00008 0.00019 2.14004 A35 1.88367 0.00001 0.00002 0.00011 0.00013 1.88380 A36 1.95345 -0.00001 -0.00019 -0.00006 -0.00025 1.95319 A37 1.92487 0.00000 0.00017 -0.00003 0.00013 1.92500 A38 1.92490 0.00000 -0.00015 0.00004 -0.00012 1.92479 A39 1.92199 0.00000 0.00011 0.00002 0.00013 1.92212 A40 1.85536 0.00000 0.00006 -0.00008 -0.00002 1.85534 A41 1.96974 0.00000 -0.00008 -0.00001 -0.00009 1.96965 A42 1.90092 0.00000 -0.00019 0.00003 -0.00017 1.90075 A43 1.91096 0.00000 0.00005 0.00009 0.00014 1.91110 A44 1.90695 0.00000 0.00002 -0.00002 0.00000 1.90696 A45 1.91395 0.00000 0.00013 -0.00002 0.00010 1.91405 A46 1.85791 0.00000 0.00009 -0.00007 0.00002 1.85793 A47 1.96823 0.00000 -0.00029 0.00003 -0.00026 1.96797 A48 1.90852 0.00000 0.00019 0.00004 0.00022 1.90874 A49 1.90991 0.00000 0.00009 -0.00003 0.00006 1.90997 A50 1.91027 0.00000 0.00024 0.00002 0.00026 1.91053 A51 1.90896 0.00000 -0.00004 -0.00003 -0.00007 1.90890 A52 1.85448 -0.00001 -0.00019 -0.00003 -0.00022 1.85426 A53 1.90250 -0.00001 -0.00034 -0.00007 -0.00041 1.90209 A54 1.91735 0.00000 0.00000 -0.00002 -0.00002 1.91734 A55 1.92598 0.00000 0.00024 -0.00002 0.00022 1.92619 A56 1.92595 0.00001 0.00009 0.00005 0.00014 1.92609 A57 1.93580 0.00001 0.00014 0.00004 0.00018 1.93599 A58 1.85607 -0.00001 -0.00012 0.00002 -0.00010 1.85597 A59 1.49436 0.00002 0.00008 0.00006 0.00014 1.49450 A60 2.11793 0.00000 0.00020 0.00002 0.00023 2.11816 A61 1.95663 0.00000 0.00009 0.00003 0.00013 1.95676 A62 1.91854 -0.00001 -0.00025 0.00002 -0.00023 1.91831 A63 2.00037 0.00000 0.00027 -0.00010 0.00016 2.00053 A64 1.93755 -0.00001 -0.00029 -0.00003 -0.00032 1.93723 A65 3.80227 -0.00003 -0.00006 -0.00004 -0.00010 3.80218 A66 3.78709 0.00000 0.00014 -0.00006 0.00008 3.78717 A67 2.98865 -0.00001 0.00000 -0.00018 -0.00018 2.98847 A68 2.97595 0.00000 -0.00014 0.00003 -0.00010 2.97584 D1 -0.34245 -0.00001 -0.00206 -0.00031 -0.00237 -0.34482 D2 1.77634 0.00000 -0.00226 -0.00011 -0.00236 1.77398 D3 -2.45642 0.00000 -0.00220 -0.00025 -0.00245 -2.45887 D4 -0.61868 0.00001 0.00197 0.00047 0.00243 -0.61625 D5 1.49912 0.00002 0.00191 0.00066 0.00257 1.50168 D6 -2.75076 0.00001 0.00191 0.00055 0.00246 -2.74830 D7 -2.74735 0.00000 0.00219 0.00018 0.00237 -2.74498 D8 -0.62955 0.00000 0.00213 0.00037 0.00250 -0.62705 D9 1.40376 -0.00001 0.00213 0.00026 0.00240 1.40615 D10 1.49590 0.00000 0.00220 0.00032 0.00252 1.49843 D11 -2.66949 0.00001 0.00215 0.00051 0.00266 -2.66683 D12 -0.63618 0.00000 0.00215 0.00040 0.00255 -0.63362 D13 -0.45141 -0.00001 -0.00220 -0.00033 -0.00253 -0.45394 D14 1.88527 0.00000 -0.00209 0.00005 -0.00204 1.88322 D15 -2.50115 0.00000 -0.00196 -0.00013 -0.00210 -2.50325 D16 0.45182 0.00001 -0.00299 -0.00036 -0.00335 0.44847 D17 2.26781 0.00001 -0.00342 -0.00033 -0.00375 2.26406 D18 -2.29011 0.00001 -0.00349 -0.00042 -0.00391 -2.29402 D19 3.12864 0.00000 -0.00223 0.00014 -0.00209 3.12655 D20 -1.33856 0.00000 -0.00266 0.00018 -0.00249 -1.34105 D21 0.38671 0.00000 -0.00273 0.00009 -0.00265 0.38406 D22 -1.36816 0.00000 -0.00254 -0.00013 -0.00266 -1.37083 D23 0.44782 0.00000 -0.00297 -0.00010 -0.00306 0.44476 D24 2.17309 -0.00001 -0.00304 -0.00018 -0.00322 2.16987 D25 0.85009 -0.00001 -0.00022 -0.00033 -0.00056 0.84953 D26 2.98412 0.00000 -0.00009 -0.00027 -0.00036 2.98376 D27 -1.35356 0.00000 0.00000 -0.00027 -0.00028 -1.35384 D28 -2.13856 0.00000 -0.00023 -0.00015 -0.00038 -2.13894 D29 -0.00453 0.00000 -0.00009 -0.00009 -0.00018 -0.00471 D30 1.94097 0.00001 -0.00001 -0.00009 -0.00010 1.94087 D31 0.00465 0.00000 0.00010 0.00009 0.00019 0.00484 D32 0.93737 0.00000 -0.00060 0.00006 -0.00053 0.93684 D33 2.93988 0.00000 -0.00087 0.00012 -0.00074 2.93914 D34 -1.40779 -0.00001 -0.00099 -0.00001 -0.00100 -1.40879 D35 -0.29351 0.00001 0.00260 0.00073 0.00333 -0.29018 D36 1.83645 0.00001 0.00261 0.00083 0.00344 1.83989 D37 -2.41828 0.00001 0.00264 0.00078 0.00342 -2.41486 D38 -2.01730 0.00000 0.00242 0.00064 0.00306 -2.01424 D39 0.11266 -0.00001 0.00242 0.00074 0.00317 0.11583 D40 2.14112 -0.00001 0.00246 0.00069 0.00315 2.14427 D41 1.93981 0.00000 0.00226 0.00065 0.00292 1.94273 D42 -2.21341 -0.00001 0.00227 0.00076 0.00303 -2.21038 D43 -0.18495 -0.00001 0.00230 0.00071 0.00301 -0.18194 D44 0.00395 0.00000 0.00008 0.00008 0.00016 0.00411 D45 -1.92819 -0.00001 0.00030 0.00001 0.00031 -1.92789 D46 2.00791 0.00001 0.00041 -0.00001 0.00041 2.00832 D47 1.98453 0.00000 0.00032 0.00014 0.00046 1.98499 D48 0.05238 0.00000 0.00053 0.00007 0.00061 0.05299 D49 -2.29470 0.00001 0.00065 0.00006 0.00071 -2.29399 D50 -1.97966 0.00000 0.00040 0.00012 0.00052 -1.97914 D51 2.37138 0.00000 0.00061 0.00005 0.00067 2.37204 D52 0.02429 0.00001 0.00073 0.00004 0.00077 0.02506 D53 -0.60650 0.00000 -0.00273 -0.00055 -0.00328 -0.60978 D54 1.51370 -0.00001 -0.00288 -0.00062 -0.00349 1.51021 D55 -2.74691 0.00000 -0.00270 -0.00058 -0.00327 -2.75018 D56 -2.75046 0.00000 -0.00280 -0.00067 -0.00346 -2.75392 D57 -0.63025 -0.00001 -0.00295 -0.00073 -0.00367 -0.63392 D58 1.39232 -0.00001 -0.00277 -0.00069 -0.00346 1.38886 D59 1.51678 0.00000 -0.00279 -0.00057 -0.00335 1.51343 D60 -2.64620 0.00000 -0.00294 -0.00063 -0.00356 -2.64976 D61 -0.62362 0.00000 -0.00276 -0.00059 -0.00335 -0.62697 D62 1.14236 0.00000 0.00037 -0.00007 0.00030 1.14266 D63 -0.97589 0.00000 0.00041 -0.00024 0.00018 -0.97571 D64 -3.01004 0.00000 0.00037 -0.00014 0.00023 -3.00981 D65 -0.97924 0.00000 0.00048 -0.00002 0.00046 -0.97878 D66 -3.09750 0.00000 0.00052 -0.00018 0.00034 -3.09716 D67 1.15154 0.00000 0.00048 -0.00009 0.00039 1.15193 D68 -3.00279 0.00000 0.00034 -0.00010 0.00025 -3.00254 D69 1.16214 0.00000 0.00039 -0.00027 0.00012 1.16226 D70 -0.87201 0.00000 0.00035 -0.00017 0.00018 -0.87184 D71 0.79490 -0.00001 -0.00079 -0.00006 -0.00085 0.79405 D72 2.91614 0.00000 -0.00109 0.00002 -0.00106 2.91508 D73 -1.30535 -0.00001 -0.00103 -0.00013 -0.00116 -1.30651 D74 -0.00453 0.00000 -0.00009 -0.00009 -0.00018 -0.00471 D75 2.12160 0.00001 0.00012 -0.00004 0.00008 2.12168 D76 -1.96520 -0.00001 -0.00026 -0.00014 -0.00041 -1.96560 D77 -2.98047 0.00000 0.00004 -0.00013 -0.00008 -2.98056 D78 -0.85435 0.00001 0.00026 -0.00008 0.00018 -0.85416 D79 1.34204 -0.00001 -0.00013 -0.00018 -0.00031 1.34174 D80 -0.82254 0.00000 0.00035 0.00014 0.00049 -0.82204 D81 1.29846 0.00000 0.00018 0.00013 0.00031 1.29877 D82 -2.95965 0.00000 0.00021 0.00011 0.00033 -2.95932 D83 -2.96138 0.00001 0.00067 0.00012 0.00079 -2.96059 D84 -0.84038 0.00001 0.00050 0.00011 0.00061 -0.83977 D85 1.18469 0.00001 0.00053 0.00009 0.00062 1.18532 D86 1.27953 0.00000 0.00062 0.00018 0.00081 1.28033 D87 -2.88267 0.00000 0.00046 0.00017 0.00063 -2.88204 D88 -0.85759 0.00000 0.00049 0.00016 0.00064 -0.85695 D89 1.00639 0.00001 0.00074 -0.00011 0.00062 1.00702 D90 3.13599 0.00001 0.00098 -0.00004 0.00094 3.13694 D91 -1.12253 0.00000 0.00092 -0.00008 0.00084 -1.12169 D92 -1.11118 0.00001 0.00102 -0.00013 0.00090 -1.11028 D93 1.01842 0.00001 0.00127 -0.00006 0.00122 1.01964 D94 3.04308 0.00001 0.00120 -0.00009 0.00111 3.04419 D95 -3.14135 0.00001 0.00083 -0.00002 0.00081 -3.14054 D96 -1.01175 0.00001 0.00108 0.00005 0.00113 -1.01062 D97 1.01291 0.00001 0.00101 0.00002 0.00103 1.01393 D98 -1.01786 0.00000 -0.00129 -0.00004 -0.00133 -1.01919 D99 1.09442 0.00000 -0.00139 -0.00003 -0.00142 1.09300 D100 3.13543 0.00000 -0.00140 -0.00003 -0.00143 3.13400 D101 3.13671 -0.00001 -0.00151 -0.00012 -0.00163 3.13508 D102 -1.03420 0.00000 -0.00160 -0.00011 -0.00172 -1.03592 D103 1.00681 -0.00001 -0.00161 -0.00011 -0.00173 1.00509 D104 1.11159 0.00000 -0.00140 -0.00007 -0.00147 1.11012 D105 -3.05931 0.00001 -0.00150 -0.00007 -0.00156 -3.06087 D106 -1.01830 0.00000 -0.00150 -0.00007 -0.00157 -1.01987 D107 2.57306 0.00002 0.00073 0.00025 0.00098 2.57404 D108 0.87623 -0.00001 0.00070 0.00015 0.00085 0.87708 D109 -1.35542 0.00001 0.00076 0.00029 0.00105 -1.35437 D110 0.46604 0.00002 0.00089 0.00028 0.00117 0.46721 D111 -1.23079 -0.00001 0.00086 0.00018 0.00104 -1.22975 D112 2.82074 0.00001 0.00092 0.00032 0.00124 2.82199 D113 -1.58619 0.00002 0.00089 0.00020 0.00110 -1.58509 D114 3.00017 -0.00001 0.00087 0.00010 0.00097 3.00114 D115 0.76852 0.00000 0.00093 0.00025 0.00117 0.76969 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008345 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-2.366140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721610 -0.614013 0.072390 2 6 0 -0.615872 0.177499 -0.491528 3 6 0 -0.817392 1.525048 -1.205371 4 6 0 -1.703057 2.476745 -0.406741 5 6 0 -2.501113 1.737952 0.688676 6 6 0 -2.935969 0.321226 0.272421 7 1 0 -1.991495 -1.457840 -0.593300 8 1 0 -1.095586 3.275040 0.060782 9 1 0 -1.881035 1.669055 1.604048 10 1 0 -3.517668 0.376152 -0.667102 11 6 0 0.723803 0.271624 -0.467233 12 6 0 1.917177 -0.337314 0.141834 13 6 0 2.642989 0.754637 0.962199 14 6 0 2.806082 2.075446 0.187384 15 6 0 1.459521 2.660763 -0.283790 16 6 0 0.758056 1.639110 -1.170179 17 1 0 1.657483 -1.195361 0.790519 18 1 0 2.071616 0.944452 1.891396 19 1 0 3.325266 2.813501 0.826240 20 1 0 0.829045 2.907580 0.593148 21 1 0 -1.420550 -1.069774 1.037145 22 1 0 -3.612637 -0.103376 1.034807 23 1 0 -3.390454 2.334816 0.960540 24 1 0 -2.401968 2.992089 -1.091600 25 1 0 -1.191791 1.426003 -2.239002 26 1 0 1.197800 1.625060 -2.180866 27 1 0 1.621421 3.608363 -0.826447 28 1 0 3.461202 1.909665 -0.689254 29 1 0 3.634924 0.382340 1.275373 30 1 0 2.590640 -0.734475 -0.645099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472124 0.000000 3 C 2.650635 1.538203 0.000000 4 C 3.127731 2.544738 1.525759 0.000000 5 C 2.553267 2.716988 2.543159 1.543583 0.000000 6 C 1.545753 2.446859 2.849811 2.574412 1.539312 7 H 1.108164 2.139400 3.263552 3.949553 3.480842 8 H 3.939134 3.182755 2.177845 1.106740 2.175407 9 H 2.753868 2.866498 3.007475 2.174238 1.107768 10 H 2.180161 2.913882 2.983486 2.788027 2.173941 11 C 2.656236 1.343198 2.119245 3.279614 3.726436 12 C 3.649952 2.661300 3.572285 4.618004 4.911930 13 C 4.659902 3.614774 4.155253 4.871116 5.244379 14 C 5.267485 3.971510 3.920748 4.565781 5.341489 15 C 4.579368 3.242994 2.706195 3.170312 4.181374 16 C 3.573413 2.117676 1.579963 2.709529 3.753304 17 H 3.503133 2.948988 4.184400 5.119670 5.090050 18 H 4.486219 3.672756 4.274743 4.677341 4.794375 19 H 6.147121 4.921137 4.790529 5.188225 5.926418 20 H 4.379342 3.273782 2.803002 2.756254 3.530878 21 H 1.108650 2.130736 3.482209 3.839586 3.028593 22 H 2.182425 3.374787 3.934915 3.518748 2.178482 23 H 3.502776 3.802738 3.459414 2.176444 1.105027 24 H 3.849901 3.387055 2.162415 1.105932 2.179924 25 H 3.128084 2.223536 1.103802 2.173162 3.222256 26 H 4.314344 2.870315 2.241113 3.505404 4.682838 27 H 5.460057 4.109559 3.229798 3.536787 4.773816 28 H 5.814687 4.434188 4.326739 5.202976 6.121876 29 H 5.579636 4.607946 5.223312 5.975791 6.311327 30 H 4.373191 3.337215 4.127230 5.366990 5.815307 6 7 8 9 10 6 C 0.000000 7 H 2.192391 0.000000 8 H 3.486663 4.861135 0.000000 9 H 2.168585 3.823351 2.361733 0.000000 10 H 1.106388 2.387086 3.847057 3.083551 0.000000 11 C 3.734096 3.221767 3.550984 3.609459 4.247464 12 C 4.899362 4.132035 4.704510 4.537620 5.540844 13 C 5.638121 5.365918 4.598035 4.659927 6.383696 14 C 6.004637 6.009186 4.083878 4.913364 6.603602 15 C 5.010303 5.382211 2.650403 3.963171 5.489880 16 C 4.178962 4.181378 2.761797 3.829103 4.486643 17 H 4.865003 3.911379 5.300602 4.624696 5.601473 18 H 5.299566 5.334192 4.337506 4.028780 6.173247 19 H 6.761746 6.966161 4.510308 5.387050 7.415962 20 H 4.579019 5.331041 2.030429 3.146488 5.185583 21 H 2.194579 1.770572 4.465008 2.834539 3.064810 22 H 1.104264 2.667097 4.324115 2.542439 1.770723 23 H 2.175916 4.330791 2.638182 1.770787 2.549856 24 H 3.046181 4.496517 1.764845 3.047672 2.875433 25 H 3.251143 3.415320 2.952491 3.911926 2.997125 26 H 4.980627 4.711289 3.606527 4.879214 5.107533 27 H 5.725607 6.226872 2.877570 4.683526 6.073123 28 H 6.661212 6.409461 4.815716 5.818644 7.145402 29 H 6.647276 6.207640 5.676325 5.673576 7.411668 30 H 5.700855 4.639170 5.492062 5.552611 6.208494 11 12 13 14 15 11 C 0.000000 12 C 1.471703 0.000000 13 C 2.441281 1.546662 0.000000 14 C 2.831639 2.571700 1.539959 0.000000 15 C 2.506575 3.062527 2.566399 1.542020 0.000000 16 C 1.537961 2.640302 2.980320 2.495551 1.523651 17 H 2.146099 1.106561 2.191618 3.518697 4.007869 18 H 2.798648 2.174338 1.107206 2.173073 2.837573 19 H 3.860288 3.518347 2.173224 1.105629 2.176351 20 H 2.843193 3.452109 2.839323 2.183063 1.107899 21 H 2.942916 3.532493 4.454936 5.336565 4.894547 22 H 4.604504 5.606333 6.314612 6.831204 5.925028 23 H 4.818963 5.998458 6.236939 6.249967 5.017654 24 H 4.190610 5.591180 5.888622 5.440571 3.958968 25 H 2.853289 4.294572 5.040235 4.721453 3.518088 26 H 2.234503 3.124637 3.567222 2.897935 2.177171 27 H 3.473986 4.073501 3.519461 2.186574 1.103917 28 H 3.197784 2.850199 2.175054 1.106870 2.176069 29 H 3.394637 2.180245 1.104816 2.176536 3.514908 30 H 2.128133 1.109303 2.191713 2.938555 3.596890 16 17 18 19 20 16 C 0.000000 17 H 3.561956 0.000000 18 H 3.403122 2.441769 0.000000 19 H 3.457666 4.342090 2.489887 0.000000 20 H 2.173334 4.190392 2.661448 2.508846 0.000000 21 H 4.117846 3.090451 4.120932 6.135722 4.590986 22 H 5.196266 5.387603 5.843152 7.529022 5.384186 23 H 4.715305 6.162201 5.712602 6.734098 4.274015 24 H 3.438383 6.128315 5.753611 6.042451 3.644854 25 H 2.233764 4.916087 5.286011 5.632466 3.781524 26 H 1.102298 4.122525 4.220202 3.870555 3.078310 27 H 2.177501 5.068692 3.832202 2.503252 1.770370 28 H 2.758892 3.883853 3.085829 1.769780 3.093322 29 H 3.979519 2.575752 1.771831 2.491616 3.836043 30 H 3.044336 1.773188 3.085772 3.910582 4.230962 21 22 23 24 25 21 H 0.000000 22 H 2.395657 0.000000 23 H 3.934161 2.449421 0.000000 24 H 4.689720 3.945787 2.370736 0.000000 25 H 4.124848 4.349404 3.987120 2.287726 0.000000 26 H 4.947069 6.038903 5.605734 4.001699 2.398572 27 H 5.883157 6.681066 5.471210 4.078941 3.830427 28 H 5.974028 7.554066 7.060294 5.975808 4.928082 29 H 5.265284 7.267801 7.298439 6.989808 6.061126 30 H 4.362570 6.457632 6.911737 6.246021 4.638424 26 27 28 29 30 26 H 0.000000 27 H 2.438728 0.000000 28 H 2.725600 2.507825 0.000000 29 H 4.407893 4.345004 2.494526 0.000000 30 H 3.141018 4.453371 2.784117 2.454796 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857560 1.556917 0.107541 2 6 0 -0.700649 0.757296 0.542645 3 6 0 -0.801045 -0.720114 0.958877 4 6 0 -1.582508 -1.554636 -0.051485 5 6 0 -2.416252 -0.672315 -1.004916 6 6 0 -2.981513 0.588828 -0.327068 7 1 0 -2.214629 2.221144 0.919533 8 1 0 -0.897683 -2.188263 -0.646804 9 1 0 -1.783690 -0.366927 -1.861509 10 1 0 -3.577612 0.295161 0.557534 11 6 0 0.642349 0.777715 0.553512 12 6 0 1.792153 1.592571 0.129400 13 6 0 2.628334 0.754705 -0.866062 14 6 0 2.887376 -0.680009 -0.370110 15 6 0 1.586110 -1.455679 -0.082241 16 6 0 0.778754 -0.698026 0.964492 17 1 0 1.474068 2.542250 -0.341141 18 1 0 2.096940 0.715277 -1.836614 19 1 0 3.482974 -1.226656 -1.124334 20 1 0 0.999589 -1.566195 -1.015633 21 1 0 -1.575093 2.224246 -0.731500 22 1 0 -3.674779 1.105834 -1.013717 23 1 0 -3.244139 -1.269587 -1.427945 24 1 0 -2.249669 -2.254253 0.485652 25 1 0 -1.206157 -0.866414 1.975173 26 1 0 1.192397 -0.857339 1.973739 27 1 0 1.816971 -2.478681 0.262437 28 1 0 3.505463 -0.646491 0.547498 29 1 0 3.591223 1.261694 -1.056914 30 1 0 2.410533 1.871695 1.007037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525902 0.7061638 0.5973379 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5759495043 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000079 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837035593463E-02 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0002 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 -0.000009104 -0.000000633 -0.000019639 2 6 -0.000011537 -0.000036612 0.000017053 3 6 0.000047503 0.000052312 -0.000008457 4 6 -0.000009499 -0.000027440 -0.000025810 5 6 -0.000022209 -0.000008349 0.000002434 6 6 0.000009926 0.000007993 -0.000000035 7 1 -0.000000269 0.000003678 0.000012539 8 1 0.000013542 0.000026115 0.000013080 9 1 0.000006932 -0.000001786 0.000007531 10 1 -0.000000445 -0.000003624 0.000002984 11 6 0.000006825 -0.000003468 -0.000001710 12 6 0.000014256 0.000034998 -0.000001815 13 6 0.000000848 -0.000045108 -0.000003908 14 6 0.000009160 0.000026212 -0.000003379 15 6 -0.000013241 0.000013674 0.000008085 16 6 -0.000055784 -0.000004072 0.000021535 17 1 -0.000005578 -0.000014380 0.000007484 18 1 -0.000001043 0.000001368 0.000006807 19 1 0.000002422 -0.000004260 -0.000003718 20 1 0.000008636 -0.000004585 -0.000013990 21 1 0.000002111 -0.000008133 0.000006923 22 1 -0.000000991 -0.000001599 0.000000483 23 1 0.000003815 -0.000000856 -0.000004255 24 1 0.000000279 0.000004405 0.000001735 25 1 -0.000005175 -0.000004515 -0.000005850 26 1 0.000014637 -0.000002006 -0.000016812 27 1 -0.000002308 -0.000000158 -0.000000062 28 1 0.000003067 -0.000001930 -0.000001599 29 1 -0.000005708 0.000005829 0.000003438 30 1 -0.000001068 -0.000003069 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055784 RMS 0.000015190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031795 RMS 0.000005666 Search for a local minimum. Step number 28 out of a maximum of 180 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 19 20 21 22 23 24 25 26 27 28 DE= -3.01D-07 DEPred=-2.37D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.06D-02 DXMaxT set to 1.26D+00 ITU= 0 1 1 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00148 0.00259 0.00378 0.00453 Eigenvalues --- 0.00861 0.01161 0.02281 0.02385 0.02444 Eigenvalues --- 0.02643 0.03002 0.03104 0.03357 0.03869 Eigenvalues --- 0.03979 0.04118 0.04340 0.04546 0.04636 Eigenvalues --- 0.04962 0.05041 0.05321 0.05451 0.05714 Eigenvalues --- 0.05834 0.05913 0.06611 0.07000 0.07176 Eigenvalues --- 0.07755 0.07870 0.08048 0.08213 0.08450 Eigenvalues --- 0.08719 0.08773 0.08851 0.08941 0.09023 Eigenvalues --- 0.09407 0.09710 0.10988 0.11619 0.11887 Eigenvalues --- 0.12214 0.12316 0.13305 0.15758 0.16760 Eigenvalues --- 0.18143 0.18435 0.18885 0.19903 0.20509 Eigenvalues --- 0.21048 0.21331 0.22131 0.24050 0.24339 Eigenvalues --- 0.26145 0.26385 0.26785 0.28263 0.28923 Eigenvalues --- 0.30712 0.31981 0.33575 0.34239 0.34333 Eigenvalues --- 0.35341 0.36716 0.37567 0.38032 0.39879 Eigenvalues --- 0.42438 0.42856 0.45137 0.47741 0.49641 Eigenvalues --- 0.53047 0.60792 0.64717 0.66266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.21633017D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28343 -0.32921 -0.07107 0.47090 -0.35405 Iteration 1 RMS(Cart)= 0.00013378 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78191 0.00000 0.00000 -0.00001 0.00000 2.78191 R2 2.92105 0.00000 0.00002 -0.00005 -0.00003 2.92102 R3 2.09413 -0.00001 -0.00002 -0.00002 -0.00004 2.09409 R4 2.09505 0.00001 0.00002 0.00004 0.00006 2.09511 R5 2.90678 0.00003 0.00008 0.00006 0.00014 2.90692 R6 2.53828 0.00000 0.00001 0.00001 0.00001 2.53829 R7 2.88327 0.00000 -0.00003 -0.00001 -0.00003 2.88324 R8 2.98570 -0.00003 -0.00011 -0.00002 -0.00013 2.98557 R9 2.08588 0.00001 0.00002 0.00002 0.00003 2.08591 R10 2.91695 0.00002 0.00002 0.00002 0.00004 2.91699 R11 2.09144 0.00003 0.00006 0.00003 0.00010 2.09153 R12 2.08991 0.00000 -0.00002 0.00003 0.00000 2.08991 R13 2.90888 0.00000 -0.00003 0.00001 -0.00001 2.90886 R14 2.09338 0.00001 0.00002 0.00002 0.00004 2.09342 R15 2.08820 0.00000 -0.00002 -0.00001 -0.00002 2.08818 R16 2.09077 0.00000 -0.00001 0.00000 -0.00001 2.09076 R17 2.08676 0.00000 0.00000 0.00002 0.00003 2.08678 R18 2.78112 0.00000 -0.00002 0.00002 0.00000 2.78112 R19 2.90633 0.00001 0.00000 0.00000 0.00001 2.90633 R20 2.92277 -0.00001 -0.00001 -0.00005 -0.00006 2.92270 R21 2.09110 0.00002 0.00005 0.00002 0.00007 2.09117 R22 2.09628 0.00000 -0.00002 0.00002 0.00000 2.09627 R23 2.91010 0.00002 0.00001 0.00006 0.00006 2.91017 R24 2.09232 0.00001 0.00003 0.00000 0.00003 2.09234 R25 2.08780 -0.00001 -0.00003 0.00000 -0.00003 2.08777 R26 2.91400 0.00001 0.00000 0.00004 0.00005 2.91404 R27 2.08934 0.00000 -0.00003 0.00000 -0.00003 2.08931 R28 2.09168 0.00000 0.00003 -0.00001 0.00002 2.09170 R29 2.87928 0.00000 0.00003 -0.00001 0.00002 2.87930 R30 2.09363 -0.00002 0.00000 -0.00003 -0.00002 2.09360 R31 2.08610 0.00000 -0.00002 0.00001 -0.00001 2.08609 R32 2.08304 0.00002 0.00000 0.00004 0.00004 2.08308 A1 1.89057 0.00000 0.00002 -0.00002 0.00001 1.89057 A2 1.94146 0.00001 0.00005 0.00003 0.00008 1.94154 A3 1.92880 0.00000 -0.00004 0.00003 -0.00001 1.92879 A4 1.92530 0.00000 0.00001 -0.00002 -0.00001 1.92528 A5 1.92778 0.00000 0.00002 -0.00001 0.00001 1.92779 A6 1.85027 0.00000 -0.00006 -0.00002 -0.00007 1.85019 A7 2.15363 0.00001 -0.00001 0.00005 0.00004 2.15367 A8 1.64854 -0.00001 -0.00004 -0.00002 -0.00006 1.64849 A9 1.96014 0.00000 0.00002 -0.00002 0.00000 1.96014 A10 1.49299 0.00001 0.00001 0.00000 0.00001 1.49300 A11 1.98275 0.00000 -0.00006 -0.00004 -0.00010 1.98265 A12 2.12014 0.00000 0.00001 0.00007 0.00008 2.12022 A13 1.92755 0.00000 -0.00002 -0.00001 -0.00003 1.92752 A14 1.94503 0.00000 0.00004 -0.00001 0.00003 1.94506 A15 1.95307 0.00000 0.00003 -0.00001 0.00002 1.95309 A16 1.93095 0.00000 0.00001 0.00002 0.00003 1.93098 A17 1.91066 0.00000 0.00001 0.00002 0.00003 1.91069 A18 1.90628 0.00000 -0.00002 -0.00001 -0.00003 1.90625 A19 1.91320 0.00000 0.00000 0.00000 0.00000 1.91320 A20 1.84664 0.00000 -0.00004 -0.00002 -0.00006 1.84658 A21 1.97649 0.00001 0.00004 0.00001 0.00005 1.97654 A22 1.90368 0.00000 -0.00001 -0.00002 -0.00003 1.90365 A23 1.90940 0.00000 -0.00002 -0.00003 -0.00005 1.90936 A24 1.90111 0.00000 -0.00004 0.00002 -0.00002 1.90109 A25 1.91377 0.00000 0.00000 0.00001 0.00001 1.91378 A26 1.85542 0.00000 0.00003 0.00001 0.00004 1.85546 A27 1.94971 0.00000 0.00006 0.00000 0.00006 1.94978 A28 1.91048 0.00000 0.00002 -0.00005 -0.00003 1.91046 A29 1.91570 0.00000 -0.00002 -0.00001 -0.00004 1.91566 A30 1.90972 0.00000 0.00001 0.00003 0.00004 1.90975 A31 1.91804 0.00000 -0.00004 0.00004 -0.00001 1.91803 A32 1.85791 0.00000 -0.00003 -0.00001 -0.00004 1.85788 A33 1.64712 0.00000 0.00000 0.00001 0.00000 1.64713 A34 2.14004 0.00000 0.00001 -0.00002 -0.00001 2.14004 A35 1.88380 0.00001 0.00003 0.00001 0.00004 1.88384 A36 1.95319 0.00000 -0.00005 -0.00001 -0.00005 1.95314 A37 1.92500 0.00000 0.00000 0.00000 0.00001 1.92501 A38 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A39 1.92212 0.00000 0.00002 0.00001 0.00004 1.92216 A40 1.85534 0.00000 -0.00002 -0.00002 -0.00003 1.85530 A41 1.96965 0.00000 -0.00005 0.00003 -0.00002 1.96963 A42 1.90075 0.00000 -0.00002 0.00002 0.00000 1.90075 A43 1.91110 0.00000 0.00005 0.00002 0.00007 1.91117 A44 1.90696 0.00000 0.00000 -0.00002 -0.00002 1.90694 A45 1.91405 0.00000 0.00002 -0.00002 0.00000 1.91406 A46 1.85793 0.00000 -0.00001 -0.00003 -0.00004 1.85789 A47 1.96797 0.00000 -0.00004 0.00001 -0.00003 1.96794 A48 1.90874 0.00000 0.00004 -0.00002 0.00003 1.90877 A49 1.90997 0.00000 0.00000 -0.00003 -0.00003 1.90994 A50 1.91053 0.00000 0.00006 0.00002 0.00007 1.91060 A51 1.90890 0.00000 -0.00001 0.00002 0.00000 1.90890 A52 1.85426 0.00000 -0.00004 0.00000 -0.00004 1.85422 A53 1.90209 0.00000 -0.00007 0.00001 -0.00006 1.90203 A54 1.91734 0.00000 0.00001 0.00000 0.00001 1.91735 A55 1.92619 0.00000 0.00004 0.00001 0.00005 1.92624 A56 1.92609 0.00000 0.00002 -0.00003 -0.00001 1.92608 A57 1.93599 0.00000 0.00003 -0.00001 0.00002 1.93600 A58 1.85597 0.00000 -0.00002 0.00002 -0.00001 1.85596 A59 1.49450 0.00001 0.00003 0.00001 0.00005 1.49455 A60 2.11816 0.00000 0.00005 0.00003 0.00007 2.11823 A61 1.95676 0.00000 0.00003 0.00002 0.00005 1.95681 A62 1.91831 0.00000 0.00000 -0.00002 -0.00001 1.91829 A63 2.00053 0.00000 -0.00002 -0.00002 -0.00004 2.00049 A64 1.93723 0.00000 -0.00007 -0.00002 -0.00009 1.93714 A65 3.80218 -0.00001 -0.00005 0.00003 -0.00002 3.80216 A66 3.78717 0.00000 0.00000 -0.00001 -0.00001 3.78716 A67 2.98847 0.00000 0.00000 -0.00001 -0.00001 2.98846 A68 2.97584 0.00000 -0.00005 0.00015 0.00010 2.97595 D1 -0.34482 0.00000 0.00002 -0.00002 0.00000 -0.34482 D2 1.77398 0.00000 0.00007 -0.00003 0.00004 1.77402 D3 -2.45887 0.00000 0.00001 -0.00001 0.00000 -2.45887 D4 -0.61625 0.00000 0.00007 0.00003 0.00010 -0.61615 D5 1.50168 0.00000 0.00014 0.00003 0.00017 1.50186 D6 -2.74830 0.00000 0.00010 -0.00001 0.00009 -2.74821 D7 -2.74498 0.00000 0.00000 0.00001 0.00001 -2.74498 D8 -0.62705 0.00000 0.00006 0.00001 0.00008 -0.62697 D9 1.40615 0.00000 0.00002 -0.00003 0.00000 1.40615 D10 1.49843 0.00000 0.00005 0.00005 0.00010 1.49852 D11 -2.66683 0.00000 0.00012 0.00005 0.00017 -2.66666 D12 -0.63362 0.00000 0.00008 0.00001 0.00009 -0.63353 D13 -0.45394 0.00000 0.00006 -0.00006 0.00000 -0.45394 D14 1.88322 0.00000 0.00011 -0.00004 0.00007 1.88329 D15 -2.50325 0.00000 0.00004 -0.00005 0.00000 -2.50325 D16 0.44847 0.00001 -0.00001 0.00002 0.00000 0.44847 D17 2.26406 0.00000 -0.00004 0.00001 -0.00003 2.26403 D18 -2.29402 0.00000 -0.00008 0.00001 -0.00007 -2.29408 D19 3.12655 0.00000 0.00004 0.00001 0.00006 3.12660 D20 -1.34105 0.00000 0.00001 0.00001 0.00002 -1.34102 D21 0.38406 0.00000 -0.00002 0.00001 -0.00001 0.38405 D22 -1.37083 0.00000 -0.00002 0.00000 -0.00002 -1.37085 D23 0.44476 0.00000 -0.00005 0.00000 -0.00005 0.44471 D24 2.16987 0.00000 -0.00009 0.00000 -0.00009 2.16978 D25 0.84953 0.00000 -0.00006 -0.00006 -0.00011 0.84942 D26 2.98376 0.00000 -0.00003 0.00001 -0.00002 2.98373 D27 -1.35384 0.00000 0.00001 0.00000 0.00001 -1.35383 D28 -2.13894 0.00000 -0.00005 -0.00005 -0.00010 -2.13904 D29 -0.00471 0.00000 -0.00003 0.00002 -0.00001 -0.00472 D30 1.94087 0.00000 0.00001 0.00001 0.00002 1.94090 D31 0.00484 0.00000 0.00003 -0.00002 0.00001 0.00485 D32 0.93684 0.00000 -0.00005 0.00000 -0.00004 0.93679 D33 2.93914 0.00000 -0.00006 0.00003 -0.00004 2.93910 D34 -1.40879 0.00000 -0.00012 -0.00001 -0.00013 -1.40892 D35 -0.29018 0.00001 -0.00003 0.00012 0.00009 -0.29009 D36 1.83989 0.00000 -0.00003 0.00012 0.00009 1.83997 D37 -2.41486 0.00000 -0.00006 0.00011 0.00005 -2.41480 D38 -2.01424 0.00000 -0.00007 0.00011 0.00004 -2.01421 D39 0.11583 0.00000 -0.00007 0.00010 0.00003 0.11586 D40 2.14427 0.00000 -0.00010 0.00010 0.00000 2.14427 D41 1.94273 0.00000 -0.00012 0.00005 -0.00006 1.94267 D42 -2.21038 0.00000 -0.00012 0.00005 -0.00007 -2.21045 D43 -0.18194 0.00000 -0.00015 0.00004 -0.00010 -0.18205 D44 0.00411 0.00000 0.00003 -0.00002 0.00001 0.00412 D45 -1.92789 0.00000 0.00000 -0.00001 -0.00002 -1.92790 D46 2.00832 0.00000 0.00002 -0.00003 -0.00001 2.00830 D47 1.98499 0.00000 0.00006 -0.00003 0.00003 1.98502 D48 0.05299 -0.00001 0.00003 -0.00003 0.00001 0.05300 D49 -2.29399 0.00000 0.00006 -0.00005 0.00001 -2.29398 D50 -1.97914 0.00000 0.00009 0.00002 0.00011 -1.97903 D51 2.37204 0.00000 0.00006 0.00003 0.00009 2.37213 D52 0.02506 0.00000 0.00008 0.00001 0.00009 0.02515 D53 -0.60978 0.00000 0.00012 -0.00009 0.00002 -0.60976 D54 1.51021 0.00000 0.00009 -0.00008 0.00001 1.51023 D55 -2.75018 0.00000 0.00011 -0.00009 0.00002 -2.75017 D56 -2.75392 0.00000 0.00010 -0.00010 -0.00001 -2.75393 D57 -0.63392 0.00000 0.00007 -0.00009 -0.00002 -0.63394 D58 1.38886 0.00000 0.00009 -0.00010 -0.00001 1.38885 D59 1.51343 0.00000 0.00015 -0.00007 0.00008 1.51351 D60 -2.64976 0.00000 0.00012 -0.00005 0.00007 -2.64969 D61 -0.62697 0.00000 0.00015 -0.00007 0.00007 -0.62690 D62 1.14266 0.00000 -0.00015 0.00004 -0.00011 1.14256 D63 -0.97571 0.00000 -0.00022 0.00008 -0.00014 -0.97586 D64 -3.00981 0.00000 -0.00016 0.00005 -0.00012 -3.00993 D65 -0.97878 0.00000 -0.00014 0.00004 -0.00009 -0.97887 D66 -3.09716 0.00000 -0.00021 0.00008 -0.00013 -3.09728 D67 1.15193 0.00000 -0.00015 0.00005 -0.00010 1.15183 D68 -3.00254 0.00000 -0.00015 0.00002 -0.00013 -3.00268 D69 1.16226 0.00000 -0.00022 0.00006 -0.00017 1.16210 D70 -0.87184 0.00000 -0.00017 0.00003 -0.00014 -0.87198 D71 0.79405 0.00000 -0.00011 0.00006 -0.00005 0.79400 D72 2.91508 0.00000 -0.00011 0.00006 -0.00005 2.91502 D73 -1.30651 0.00000 -0.00016 0.00003 -0.00013 -1.30664 D74 -0.00471 0.00000 -0.00003 0.00002 -0.00001 -0.00472 D75 2.12168 0.00000 0.00003 0.00005 0.00008 2.12176 D76 -1.96560 0.00000 -0.00007 0.00000 -0.00008 -1.96568 D77 -2.98056 0.00000 0.00002 -0.00013 -0.00011 -2.98067 D78 -0.85416 0.00000 0.00008 -0.00010 -0.00002 -0.85419 D79 1.34174 0.00000 -0.00003 -0.00016 -0.00018 1.34155 D80 -0.82204 0.00000 -0.00001 0.00005 0.00004 -0.82201 D81 1.29877 0.00000 -0.00005 0.00005 0.00000 1.29877 D82 -2.95932 0.00000 -0.00004 0.00003 -0.00001 -2.95933 D83 -2.96059 0.00000 0.00003 0.00005 0.00008 -2.96051 D84 -0.83977 0.00000 -0.00001 0.00005 0.00004 -0.83973 D85 1.18532 0.00000 0.00000 0.00004 0.00003 1.18535 D86 1.28033 0.00000 0.00003 0.00006 0.00010 1.28043 D87 -2.88204 0.00000 -0.00001 0.00007 0.00006 -2.88198 D88 -0.85695 0.00000 0.00000 0.00005 0.00005 -0.85690 D89 1.00702 0.00000 0.00015 -0.00011 0.00005 1.00706 D90 3.13694 0.00000 0.00023 -0.00009 0.00014 3.13708 D91 -1.12169 0.00000 0.00020 -0.00011 0.00009 -1.12160 D92 -1.11028 0.00000 0.00021 -0.00013 0.00007 -1.11021 D93 1.01964 0.00000 0.00028 -0.00011 0.00017 1.01980 D94 3.04419 0.00000 0.00025 -0.00014 0.00012 3.04431 D95 -3.14054 0.00000 0.00021 -0.00008 0.00013 -3.14041 D96 -1.01062 0.00000 0.00028 -0.00006 0.00022 -1.01040 D97 1.01393 0.00000 0.00025 -0.00008 0.00017 1.01411 D98 -1.01919 0.00000 -0.00018 0.00006 -0.00012 -1.01931 D99 1.09300 0.00000 -0.00020 0.00004 -0.00016 1.09283 D100 3.13400 0.00000 -0.00020 0.00006 -0.00014 3.13386 D101 3.13508 0.00000 -0.00025 0.00006 -0.00019 3.13489 D102 -1.03592 0.00000 -0.00027 0.00003 -0.00023 -1.03615 D103 1.00509 0.00000 -0.00026 0.00006 -0.00020 1.00488 D104 1.11012 0.00000 -0.00022 0.00004 -0.00018 1.10994 D105 -3.06087 0.00000 -0.00024 0.00001 -0.00022 -3.06110 D106 -1.01987 0.00000 -0.00024 0.00004 -0.00020 -1.02007 D107 2.57404 0.00001 0.00013 0.00006 0.00019 2.57423 D108 0.87708 0.00000 0.00007 0.00004 0.00011 0.87719 D109 -1.35437 0.00000 0.00014 0.00010 0.00024 -1.35413 D110 0.46721 0.00000 0.00015 0.00007 0.00022 0.46743 D111 -1.22975 0.00000 0.00009 0.00005 0.00014 -1.22961 D112 2.82199 0.00000 0.00016 0.00011 0.00027 2.82226 D113 -1.58509 0.00001 0.00015 0.00007 0.00022 -1.58487 D114 3.00114 0.00000 0.00009 0.00006 0.00015 3.00128 D115 0.76969 0.00000 0.00017 0.00011 0.00028 0.76996 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.566133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5458 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1082 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,11) 1.3432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5258 -DE/DX = 0.0 ! ! R8 R(3,16) 1.58 -DE/DX = 0.0 ! ! R9 R(3,25) 1.1038 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5436 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1067 -DE/DX = 0.0 ! ! R12 R(4,24) 1.1059 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5393 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1078 -DE/DX = 0.0 ! ! R15 R(5,23) 1.105 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1064 -DE/DX = 0.0 ! ! R17 R(6,22) 1.1043 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4717 -DE/DX = 0.0 ! ! R19 R(11,16) 1.538 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5467 -DE/DX = 0.0 ! ! R21 R(12,17) 1.1066 -DE/DX = 0.0 ! ! R22 R(12,30) 1.1093 -DE/DX = 0.0 ! ! R23 R(13,14) 1.54 -DE/DX = 0.0 ! ! R24 R(13,18) 1.1072 -DE/DX = 0.0 ! ! R25 R(13,29) 1.1048 -DE/DX = 0.0 ! ! R26 R(14,15) 1.542 -DE/DX = 0.0 ! ! R27 R(14,19) 1.1056 -DE/DX = 0.0 ! ! R28 R(14,28) 1.1069 -DE/DX = 0.0 ! ! R29 R(15,16) 1.5237 -DE/DX = 0.0 ! ! R30 R(15,20) 1.1079 -DE/DX = 0.0 ! ! R31 R(15,27) 1.1039 -DE/DX = 0.0 ! ! R32 R(16,26) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.3214 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2373 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.5123 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3114 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.4539 -DE/DX = 0.0 ! ! A6 A(7,1,21) 106.0125 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3939 -DE/DX = 0.0 ! ! A8 A(3,2,11) 94.4547 -DE/DX = 0.0 ! ! A9 A(2,3,4) 112.3075 -DE/DX = 0.0 ! ! A10 A(2,3,16) 85.5421 -DE/DX = 0.0 ! ! A11 A(2,3,25) 113.6033 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.475 -DE/DX = 0.0 ! ! A13 A(4,3,25) 110.4404 -DE/DX = 0.0 ! ! A14 A(16,3,25) 111.4419 -DE/DX = 0.0 ! ! A15 A(3,4,5) 111.9026 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.6352 -DE/DX = 0.0 ! ! A17 A(3,4,24) 109.4728 -DE/DX = 0.0 ! ! A18 A(5,4,8) 109.222 -DE/DX = 0.0 ! ! A19 A(5,4,24) 109.6185 -DE/DX = 0.0 ! ! A20 A(8,4,24) 105.8046 -DE/DX = 0.0 ! ! A21 A(4,5,6) 113.2448 -DE/DX = 0.0 ! ! A22 A(4,5,9) 109.073 -DE/DX = 0.0 ! ! A23 A(4,5,23) 109.4008 -DE/DX = 0.0 ! ! A24 A(6,5,9) 108.9256 -DE/DX = 0.0 ! ! A25 A(6,5,23) 109.651 -DE/DX = 0.0 ! ! A26 A(9,5,23) 106.3077 -DE/DX = 0.0 ! ! A27 A(1,6,5) 111.7103 -DE/DX = 0.0 ! ! A28 A(1,6,10) 109.4627 -DE/DX = 0.0 ! ! A29 A(1,6,22) 109.7613 -DE/DX = 0.0 ! ! A30 A(5,6,10) 109.4188 -DE/DX = 0.0 ! ! A31 A(5,6,22) 109.8954 -DE/DX = 0.0 ! ! A32 A(10,6,22) 106.4505 -DE/DX = 0.0 ! ! A33 A(2,11,16) 94.3733 -DE/DX = 0.0 ! ! A34 A(12,11,16) 122.6154 -DE/DX = 0.0 ! ! A35 A(11,12,13) 107.9338 -DE/DX = 0.0 ! ! A36 A(11,12,17) 111.9097 -DE/DX = 0.0 ! ! A37 A(11,12,30) 110.2944 -DE/DX = 0.0 ! ! A38 A(13,12,17) 110.2823 -DE/DX = 0.0 ! ! A39 A(13,12,30) 110.1293 -DE/DX = 0.0 ! ! A40 A(17,12,30) 106.303 -DE/DX = 0.0 ! ! A41 A(12,13,14) 112.8527 -DE/DX = 0.0 ! ! A42 A(12,13,18) 108.905 -DE/DX = 0.0 ! ! A43 A(12,13,29) 109.498 -DE/DX = 0.0 ! ! A44 A(14,13,18) 109.2605 -DE/DX = 0.0 ! ! A45 A(14,13,29) 109.6673 -DE/DX = 0.0 ! ! A46 A(18,13,29) 106.4515 -DE/DX = 0.0 ! ! A47 A(13,14,15) 112.7565 -DE/DX = 0.0 ! ! A48 A(13,14,19) 109.363 -DE/DX = 0.0 ! ! A49 A(13,14,28) 109.4332 -DE/DX = 0.0 ! ! A50 A(15,14,19) 109.4652 -DE/DX = 0.0 ! ! A51 A(15,14,28) 109.3718 -DE/DX = 0.0 ! ! A52 A(19,14,28) 106.2413 -DE/DX = 0.0 ! ! A53 A(14,15,16) 108.9818 -DE/DX = 0.0 ! ! A54 A(14,15,20) 109.8552 -DE/DX = 0.0 ! ! A55 A(14,15,27) 110.3627 -DE/DX = 0.0 ! ! A56 A(16,15,20) 110.3567 -DE/DX = 0.0 ! ! A57 A(16,15,27) 110.9238 -DE/DX = 0.0 ! ! A58 A(20,15,27) 106.3392 -DE/DX = 0.0 ! ! A59 A(3,16,11) 85.6288 -DE/DX = 0.0 ! ! A60 A(3,16,15) 121.3614 -DE/DX = 0.0 ! ! A61 A(3,16,26) 112.114 -DE/DX = 0.0 ! ! A62 A(11,16,15) 109.911 -DE/DX = 0.0 ! ! A63 A(11,16,26) 114.622 -DE/DX = 0.0 ! ! A64 A(15,16,26) 110.9951 -DE/DX = 0.0 ! ! A65 L(1,2,11,3,-1) 217.8486 -DE/DX = 0.0 ! ! A66 L(2,11,12,16,-1) 216.9887 -DE/DX = 0.0 ! ! A67 L(1,2,11,3,-2) 171.2267 -DE/DX = 0.0 ! ! A68 L(2,11,12,16,-2) 170.5033 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -19.757 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 101.6414 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -140.8829 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -35.3085 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) 86.0402 -DE/DX = 0.0 ! ! D6 D(2,1,6,22) -157.4659 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -157.2759 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -35.9273 -DE/DX = 0.0 ! ! D9 D(7,1,6,22) 80.5666 -DE/DX = 0.0 ! ! D10 D(21,1,6,5) 85.8535 -DE/DX = 0.0 ! ! D11 D(21,1,6,10) -152.7979 -DE/DX = 0.0 ! ! D12 D(21,1,6,22) -36.304 -DE/DX = 0.0 ! ! D13 D(6,1,11,16) -26.009 -DE/DX = 0.0 ! ! D14 D(7,1,11,16) 107.9008 -DE/DX = 0.0 ! ! D15 D(21,1,11,16) -143.4256 -DE/DX = 0.0 ! ! D16 D(6,1,12,13) 25.6954 -DE/DX = 0.0 ! ! D17 D(6,1,12,17) 129.721 -DE/DX = 0.0 ! ! D18 D(6,1,12,30) -131.4375 -DE/DX = 0.0 ! ! D19 D(7,1,12,13) 179.138 -DE/DX = 0.0 ! ! D20 D(7,1,12,17) -76.8363 -DE/DX = 0.0 ! ! D21 D(7,1,12,30) 22.0051 -DE/DX = 0.0 ! ! D22 D(21,1,12,13) -78.5427 -DE/DX = 0.0 ! ! D23 D(21,1,12,17) 25.483 -DE/DX = 0.0 ! ! D24 D(21,1,12,30) 124.3244 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 48.6746 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) 170.9567 -DE/DX = 0.0 ! ! D27 D(1,2,3,25) -77.5694 -DE/DX = 0.0 ! ! D28 D(11,2,3,4) -122.5521 -DE/DX = 0.0 ! ! D29 D(11,2,3,16) -0.27 -DE/DX = 0.0 ! ! D30 D(11,2,3,25) 111.2039 -DE/DX = 0.0 ! ! D31 D(3,2,11,16) 0.2773 -DE/DX = 0.0 ! ! D32 D(3,2,12,13) 53.6767 -DE/DX = 0.0 ! ! D33 D(3,2,12,17) 168.4001 -DE/DX = 0.0 ! ! D34 D(3,2,12,30) -80.7177 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -16.6262 -DE/DX = 0.0 ! ! D36 D(2,3,4,8) 105.4179 -DE/DX = 0.0 ! ! D37 D(2,3,4,24) -138.361 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -115.4077 -DE/DX = 0.0 ! ! D39 D(16,3,4,8) 6.6364 -DE/DX = 0.0 ! ! D40 D(16,3,4,24) 122.8575 -DE/DX = 0.0 ! ! D41 D(25,3,4,5) 111.3103 -DE/DX = 0.0 ! ! D42 D(25,3,4,8) -126.6457 -DE/DX = 0.0 ! ! D43 D(25,3,4,24) -10.4246 -DE/DX = 0.0 ! ! D44 D(2,3,16,11) 0.2358 -DE/DX = 0.0 ! ! D45 D(2,3,16,15) -110.4598 -DE/DX = 0.0 ! ! D46 D(2,3,16,26) 115.068 -DE/DX = 0.0 ! ! D47 D(4,3,16,11) 113.7315 -DE/DX = 0.0 ! ! D48 D(4,3,16,15) 3.036 -DE/DX = 0.0 ! ! D49 D(4,3,16,26) -131.4362 -DE/DX = 0.0 ! ! D50 D(25,3,16,11) -113.3963 -DE/DX = 0.0 ! ! D51 D(25,3,16,15) 135.9081 -DE/DX = 0.0 ! ! D52 D(25,3,16,26) 1.436 -DE/DX = 0.0 ! ! D53 D(3,4,5,6) -34.9381 -DE/DX = 0.0 ! ! D54 D(3,4,5,9) 86.5289 -DE/DX = 0.0 ! ! D55 D(3,4,5,23) -157.574 -DE/DX = 0.0 ! ! D56 D(8,4,5,6) -157.788 -DE/DX = 0.0 ! ! D57 D(8,4,5,9) -36.3211 -DE/DX = 0.0 ! ! D58 D(8,4,5,23) 79.576 -DE/DX = 0.0 ! ! D59 D(24,4,5,6) 86.713 -DE/DX = 0.0 ! ! D60 D(24,4,5,9) -151.82 -DE/DX = 0.0 ! ! D61 D(24,4,5,23) -35.9229 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) 65.4698 -DE/DX = 0.0 ! ! D63 D(4,5,6,10) -55.9042 -DE/DX = 0.0 ! ! D64 D(4,5,6,22) -172.4497 -DE/DX = 0.0 ! ! D65 D(9,5,6,1) -56.0799 -DE/DX = 0.0 ! ! D66 D(9,5,6,10) -177.454 -DE/DX = 0.0 ! ! D67 D(9,5,6,22) 66.0006 -DE/DX = 0.0 ! ! D68 D(23,5,6,1) -172.0331 -DE/DX = 0.0 ! ! D69 D(23,5,6,10) 66.5928 -DE/DX = 0.0 ! ! D70 D(23,5,6,22) -49.9527 -DE/DX = 0.0 ! ! D71 D(16,11,12,13) 45.496 -DE/DX = 0.0 ! ! D72 D(16,11,12,17) 167.0216 -DE/DX = 0.0 ! ! D73 D(16,11,12,30) -74.8578 -DE/DX = 0.0 ! ! D74 D(2,11,16,3) -0.2699 -DE/DX = 0.0 ! ! D75 D(2,11,16,15) 121.5633 -DE/DX = 0.0 ! ! D76 D(2,11,16,26) -112.6209 -DE/DX = 0.0 ! ! D77 D(12,11,16,3) -170.7733 -DE/DX = 0.0 ! ! D78 D(12,11,16,15) -48.94 -DE/DX = 0.0 ! ! D79 D(12,11,16,26) 76.8758 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) -47.0997 -DE/DX = 0.0 ! ! D81 D(11,12,13,18) 74.4142 -DE/DX = 0.0 ! ! D82 D(11,12,13,29) -169.5568 -DE/DX = 0.0 ! ! D83 D(17,12,13,14) -169.6291 -DE/DX = 0.0 ! ! D84 D(17,12,13,18) -48.1152 -DE/DX = 0.0 ! ! D85 D(17,12,13,29) 67.9138 -DE/DX = 0.0 ! ! D86 D(30,12,13,14) 73.3577 -DE/DX = 0.0 ! ! D87 D(30,12,13,18) -165.1285 -DE/DX = 0.0 ! ! D88 D(30,12,13,29) -49.0994 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) 57.6979 -DE/DX = 0.0 ! ! D90 D(12,13,14,19) 179.7333 -DE/DX = 0.0 ! ! D91 D(12,13,14,28) -64.2682 -DE/DX = 0.0 ! ! D92 D(18,13,14,15) -63.6146 -DE/DX = 0.0 ! ! D93 D(18,13,14,19) 58.4208 -DE/DX = 0.0 ! ! D94 D(18,13,14,28) 174.4193 -DE/DX = 0.0 ! ! D95 D(29,13,14,15) -179.9398 -DE/DX = 0.0 ! ! D96 D(29,13,14,19) -57.9044 -DE/DX = 0.0 ! ! D97 D(29,13,14,28) 58.0941 -DE/DX = 0.0 ! ! D98 D(13,14,15,16) -58.3955 -DE/DX = 0.0 ! ! D99 D(13,14,15,20) 62.6241 -DE/DX = 0.0 ! ! D100 D(13,14,15,27) 179.565 -DE/DX = 0.0 ! ! D101 D(19,14,15,16) 179.6268 -DE/DX = 0.0 ! ! D102 D(19,14,15,20) -59.3536 -DE/DX = 0.0 ! ! D103 D(19,14,15,27) 57.5872 -DE/DX = 0.0 ! ! D104 D(28,14,15,16) 63.6053 -DE/DX = 0.0 ! ! D105 D(28,14,15,20) -175.3751 -DE/DX = 0.0 ! ! D106 D(28,14,15,27) -58.4343 -DE/DX = 0.0 ! ! D107 D(14,15,16,3) 147.4814 -DE/DX = 0.0 ! ! D108 D(14,15,16,11) 50.2529 -DE/DX = 0.0 ! ! D109 D(14,15,16,26) -77.5997 -DE/DX = 0.0 ! ! D110 D(20,15,16,3) 26.769 -DE/DX = 0.0 ! ! D111 D(20,15,16,11) -70.4595 -DE/DX = 0.0 ! ! D112 D(20,15,16,26) 161.6879 -DE/DX = 0.0 ! ! D113 D(27,15,16,3) -90.819 -DE/DX = 0.0 ! ! D114 D(27,15,16,11) 171.9525 -DE/DX = 0.0 ! ! D115 D(27,15,16,26) 44.0999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721610 -0.614013 0.072390 2 6 0 -0.615872 0.177499 -0.491528 3 6 0 -0.817392 1.525048 -1.205371 4 6 0 -1.703057 2.476745 -0.406741 5 6 0 -2.501113 1.737952 0.688676 6 6 0 -2.935969 0.321226 0.272421 7 1 0 -1.991495 -1.457840 -0.593300 8 1 0 -1.095586 3.275040 0.060782 9 1 0 -1.881035 1.669055 1.604048 10 1 0 -3.517668 0.376152 -0.667102 11 6 0 0.723803 0.271624 -0.467233 12 6 0 1.917177 -0.337314 0.141834 13 6 0 2.642989 0.754637 0.962199 14 6 0 2.806082 2.075446 0.187384 15 6 0 1.459521 2.660763 -0.283790 16 6 0 0.758056 1.639110 -1.170179 17 1 0 1.657483 -1.195361 0.790519 18 1 0 2.071616 0.944452 1.891396 19 1 0 3.325266 2.813501 0.826240 20 1 0 0.829045 2.907580 0.593148 21 1 0 -1.420550 -1.069774 1.037145 22 1 0 -3.612637 -0.103376 1.034807 23 1 0 -3.390454 2.334816 0.960540 24 1 0 -2.401968 2.992089 -1.091600 25 1 0 -1.191791 1.426003 -2.239002 26 1 0 1.197800 1.625060 -2.180866 27 1 0 1.621421 3.608363 -0.826447 28 1 0 3.461202 1.909665 -0.689254 29 1 0 3.634924 0.382340 1.275373 30 1 0 2.590640 -0.734475 -0.645099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472124 0.000000 3 C 2.650635 1.538203 0.000000 4 C 3.127731 2.544738 1.525759 0.000000 5 C 2.553267 2.716988 2.543159 1.543583 0.000000 6 C 1.545753 2.446859 2.849811 2.574412 1.539312 7 H 1.108164 2.139400 3.263552 3.949553 3.480842 8 H 3.939134 3.182755 2.177845 1.106740 2.175407 9 H 2.753868 2.866498 3.007475 2.174238 1.107768 10 H 2.180161 2.913882 2.983486 2.788027 2.173941 11 C 2.656236 1.343198 2.119245 3.279614 3.726436 12 C 3.649952 2.661300 3.572285 4.618004 4.911930 13 C 4.659902 3.614774 4.155253 4.871116 5.244379 14 C 5.267485 3.971510 3.920748 4.565781 5.341489 15 C 4.579368 3.242994 2.706195 3.170312 4.181374 16 C 3.573413 2.117676 1.579963 2.709529 3.753304 17 H 3.503133 2.948988 4.184400 5.119670 5.090050 18 H 4.486219 3.672756 4.274743 4.677341 4.794375 19 H 6.147121 4.921137 4.790529 5.188225 5.926418 20 H 4.379342 3.273782 2.803002 2.756254 3.530878 21 H 1.108650 2.130736 3.482209 3.839586 3.028593 22 H 2.182425 3.374787 3.934915 3.518748 2.178482 23 H 3.502776 3.802738 3.459414 2.176444 1.105027 24 H 3.849901 3.387055 2.162415 1.105932 2.179924 25 H 3.128084 2.223536 1.103802 2.173162 3.222256 26 H 4.314344 2.870315 2.241113 3.505404 4.682838 27 H 5.460057 4.109559 3.229798 3.536787 4.773816 28 H 5.814687 4.434188 4.326739 5.202976 6.121876 29 H 5.579636 4.607946 5.223312 5.975791 6.311327 30 H 4.373191 3.337215 4.127230 5.366990 5.815307 6 7 8 9 10 6 C 0.000000 7 H 2.192391 0.000000 8 H 3.486663 4.861135 0.000000 9 H 2.168585 3.823351 2.361733 0.000000 10 H 1.106388 2.387086 3.847057 3.083551 0.000000 11 C 3.734096 3.221767 3.550984 3.609459 4.247464 12 C 4.899362 4.132035 4.704510 4.537620 5.540844 13 C 5.638121 5.365918 4.598035 4.659927 6.383696 14 C 6.004637 6.009186 4.083878 4.913364 6.603602 15 C 5.010303 5.382211 2.650403 3.963171 5.489880 16 C 4.178962 4.181378 2.761797 3.829103 4.486643 17 H 4.865003 3.911379 5.300602 4.624696 5.601473 18 H 5.299566 5.334192 4.337506 4.028780 6.173247 19 H 6.761746 6.966161 4.510308 5.387050 7.415962 20 H 4.579019 5.331041 2.030429 3.146488 5.185583 21 H 2.194579 1.770572 4.465008 2.834539 3.064810 22 H 1.104264 2.667097 4.324115 2.542439 1.770723 23 H 2.175916 4.330791 2.638182 1.770787 2.549856 24 H 3.046181 4.496517 1.764845 3.047672 2.875433 25 H 3.251143 3.415320 2.952491 3.911926 2.997125 26 H 4.980627 4.711289 3.606527 4.879214 5.107533 27 H 5.725607 6.226872 2.877570 4.683526 6.073123 28 H 6.661212 6.409461 4.815716 5.818644 7.145402 29 H 6.647276 6.207640 5.676325 5.673576 7.411668 30 H 5.700855 4.639170 5.492062 5.552611 6.208494 11 12 13 14 15 11 C 0.000000 12 C 1.471703 0.000000 13 C 2.441281 1.546662 0.000000 14 C 2.831639 2.571700 1.539959 0.000000 15 C 2.506575 3.062527 2.566399 1.542020 0.000000 16 C 1.537961 2.640302 2.980320 2.495551 1.523651 17 H 2.146099 1.106561 2.191618 3.518697 4.007869 18 H 2.798648 2.174338 1.107206 2.173073 2.837573 19 H 3.860288 3.518347 2.173224 1.105629 2.176351 20 H 2.843193 3.452109 2.839323 2.183063 1.107899 21 H 2.942916 3.532493 4.454936 5.336565 4.894547 22 H 4.604504 5.606333 6.314612 6.831204 5.925028 23 H 4.818963 5.998458 6.236939 6.249967 5.017654 24 H 4.190610 5.591180 5.888622 5.440571 3.958968 25 H 2.853289 4.294572 5.040235 4.721453 3.518088 26 H 2.234503 3.124637 3.567222 2.897935 2.177171 27 H 3.473986 4.073501 3.519461 2.186574 1.103917 28 H 3.197784 2.850199 2.175054 1.106870 2.176069 29 H 3.394637 2.180245 1.104816 2.176536 3.514908 30 H 2.128133 1.109303 2.191713 2.938555 3.596890 16 17 18 19 20 16 C 0.000000 17 H 3.561956 0.000000 18 H 3.403122 2.441769 0.000000 19 H 3.457666 4.342090 2.489887 0.000000 20 H 2.173334 4.190392 2.661448 2.508846 0.000000 21 H 4.117846 3.090451 4.120932 6.135722 4.590986 22 H 5.196266 5.387603 5.843152 7.529022 5.384186 23 H 4.715305 6.162201 5.712602 6.734098 4.274015 24 H 3.438383 6.128315 5.753611 6.042451 3.644854 25 H 2.233764 4.916087 5.286011 5.632466 3.781524 26 H 1.102298 4.122525 4.220202 3.870555 3.078310 27 H 2.177501 5.068692 3.832202 2.503252 1.770370 28 H 2.758892 3.883853 3.085829 1.769780 3.093322 29 H 3.979519 2.575752 1.771831 2.491616 3.836043 30 H 3.044336 1.773188 3.085772 3.910582 4.230962 21 22 23 24 25 21 H 0.000000 22 H 2.395657 0.000000 23 H 3.934161 2.449421 0.000000 24 H 4.689720 3.945787 2.370736 0.000000 25 H 4.124848 4.349404 3.987120 2.287726 0.000000 26 H 4.947069 6.038903 5.605734 4.001699 2.398572 27 H 5.883157 6.681066 5.471210 4.078941 3.830427 28 H 5.974028 7.554066 7.060294 5.975808 4.928082 29 H 5.265284 7.267801 7.298439 6.989808 6.061126 30 H 4.362570 6.457632 6.911737 6.246021 4.638424 26 27 28 29 30 26 H 0.000000 27 H 2.438728 0.000000 28 H 2.725600 2.507825 0.000000 29 H 4.407893 4.345004 2.494526 0.000000 30 H 3.141018 4.453371 2.784117 2.454796 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857560 1.556917 0.107541 2 6 0 -0.700649 0.757296 0.542645 3 6 0 -0.801045 -0.720114 0.958877 4 6 0 -1.582508 -1.554636 -0.051485 5 6 0 -2.416252 -0.672315 -1.004916 6 6 0 -2.981513 0.588828 -0.327068 7 1 0 -2.214629 2.221144 0.919533 8 1 0 -0.897683 -2.188263 -0.646804 9 1 0 -1.783690 -0.366927 -1.861509 10 1 0 -3.577612 0.295161 0.557534 11 6 0 0.642349 0.777715 0.553512 12 6 0 1.792153 1.592571 0.129400 13 6 0 2.628334 0.754705 -0.866062 14 6 0 2.887376 -0.680009 -0.370110 15 6 0 1.586110 -1.455679 -0.082241 16 6 0 0.778754 -0.698026 0.964492 17 1 0 1.474068 2.542250 -0.341141 18 1 0 2.096940 0.715277 -1.836614 19 1 0 3.482974 -1.226656 -1.124334 20 1 0 0.999589 -1.566195 -1.015633 21 1 0 -1.575093 2.224246 -0.731500 22 1 0 -3.674779 1.105834 -1.013717 23 1 0 -3.244139 -1.269587 -1.427945 24 1 0 -2.249669 -2.254253 0.485652 25 1 0 -1.206157 -0.866414 1.975173 26 1 0 1.192397 -0.857339 1.973739 27 1 0 1.816971 -2.478681 0.262437 28 1 0 3.505463 -0.646491 0.547498 29 1 0 3.591223 1.261694 -1.056914 30 1 0 2.410533 1.871695 1.007037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525902 0.7061638 0.5973379 ********************************************************************** 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) (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) (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 -- -1.11722 -1.05452 -1.00497 -0.96517 -0.93218 Alpha occ. eigenvalues -- -0.85948 -0.81637 -0.79894 -0.73466 -0.70514 Alpha occ. eigenvalues -- -0.68608 -0.60583 -0.60095 -0.59033 -0.55998 Alpha occ. eigenvalues -- -0.54443 -0.52411 -0.51727 -0.51040 -0.50764 Alpha occ. eigenvalues -- -0.47470 -0.46770 -0.46108 -0.45164 -0.44016 Alpha occ. eigenvalues -- -0.43522 -0.42685 -0.41808 -0.40634 -0.40129 Alpha occ. eigenvalues -- -0.38815 -0.37096 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13370 0.13698 0.15128 0.15693 Alpha virt. eigenvalues -- 0.15946 0.16255 0.16577 0.16975 0.17740 Alpha virt. eigenvalues -- 0.17992 0.18439 0.19276 0.19917 0.21050 Alpha virt. eigenvalues -- 0.21234 0.21428 0.21756 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22950 0.23135 0.23415 0.23844 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24405 Alpha virt. eigenvalues -- 0.24576 0.25182 0.25380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258360 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.046127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114951 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245235 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.239742 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 0.858909 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865992 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868416 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.060599 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.253041 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877379 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859988 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859381 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878089 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.879526 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873121 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.873661 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.873401 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.874135 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.869255 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.878352 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857818 Mulliken charges: 1 1 C -0.258360 2 C -0.046127 3 C -0.114951 4 C -0.265912 5 C -0.245235 6 C -0.239742 7 H 0.141091 8 H 0.134322 9 H 0.134008 10 H 0.131584 11 C -0.060599 12 C -0.253041 13 C -0.239915 14 C -0.248457 15 C -0.264826 16 C -0.118209 17 H 0.135869 18 H 0.132607 19 H 0.122621 20 H 0.140012 21 H 0.140619 22 H 0.121911 23 H 0.120474 24 H 0.126879 25 H 0.126339 26 H 0.126599 27 H 0.125865 28 H 0.130745 29 H 0.121648 30 H 0.142182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023349 2 C -0.046127 3 C 0.011388 4 C -0.004711 5 C 0.009248 6 C 0.013753 11 C -0.060599 12 C 0.025010 13 C 0.014340 14 C 0.004908 15 C 0.001051 16 C 0.008390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0150 Y= -0.0710 Z= -0.5830 Tot= 0.5875 N-N= 4.195759495043D+02 E-N=-7.552366843961D+02 KE=-4.370035936987D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C12H18|TW2115|16-Nov-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.7216095159,-0.6140130748,0.0723904405|C,-0.61587 24713,0.1774993469,-0.4915275163|C,-0.8173916725,1.5250477215,-1.20537 12541|C,-1.703056779,2.4767454965,-0.4067414832|C,-2.5011129286,1.7379 520666,0.6886755211|C,-2.9359685481,0.3212257702,0.2724205379|H,-1.991 4947192,-1.4578404143,-0.593300386|H,-1.0955860716,3.2750399325,0.0607 821278|H,-1.8810346766,1.6690550642,1.6040475352|H,-3.5176678679,0.376 1515227,-0.6671022403|C,0.7238030442,0.2716239187,-0.467232869|C,1.917 1768981,-0.3373143522,0.1418337072|C,2.6429894304,0.7546374575,0.96219 92339|C,2.8060815092,2.0754464148,0.187383711|C,1.4595209051,2.6607628 023,-0.2837904306|C,0.7580556526,1.639109927,-1.1701792204|H,1.6574828 091,-1.1953605907,0.7905190371|H,2.0716163992,0.9444519683,1.891396453 1|H,3.3252664331,2.813500584,0.8262403631|H,0.8290445077,2.9075797404, 0.5931483674|H,-1.4205504414,-1.069774325,1.0371447912|H,-3.6126371762 ,-0.1033764426,1.0348065963|H,-3.3904537656,2.3348159088,0.9605395972| H,-2.4019678492,2.9920894145,-1.0915995099|H,-1.1917914184,1.426002621 6,-2.239002296|H,1.1977996265,1.6250604393,-2.1808663886|H,1.621421239 4,3.6083627676,-0.8264469944|H,3.4612015784,1.9096648641,-0.6892544449 |H,3.634924105,0.3823403729,1.2753732748|H,2.5906397933,-0.7344753334, -0.645099111||Version=EM64W-G09RevD.01|State=1-A|HF=0.0083704|RMSD=4.3 02e-009|RMSF=1.519e-005|Dipole=-0.0055795,0.0743825,0.2187538|PG=C01 [ X(C12H18)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 8 minutes 31.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:12:06 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7216095159,-0.6140130748,0.0723904405 C,0,-0.6158724713,0.1774993469,-0.4915275163 C,0,-0.8173916725,1.5250477215,-1.2053712541 C,0,-1.703056779,2.4767454965,-0.4067414832 C,0,-2.5011129286,1.7379520666,0.6886755211 C,0,-2.9359685481,0.3212257702,0.2724205379 H,0,-1.9914947192,-1.4578404143,-0.593300386 H,0,-1.0955860716,3.2750399325,0.0607821278 H,0,-1.8810346766,1.6690550642,1.6040475352 H,0,-3.5176678679,0.3761515227,-0.6671022403 C,0,0.7238030442,0.2716239187,-0.467232869 C,0,1.9171768981,-0.3373143522,0.1418337072 C,0,2.6429894304,0.7546374575,0.9621992339 C,0,2.8060815092,2.0754464148,0.187383711 C,0,1.4595209051,2.6607628023,-0.2837904306 C,0,0.7580556526,1.639109927,-1.1701792204 H,0,1.6574828091,-1.1953605907,0.7905190371 H,0,2.0716163992,0.9444519683,1.8913964531 H,0,3.3252664331,2.813500584,0.8262403631 H,0,0.8290445077,2.9075797404,0.5931483674 H,0,-1.4205504414,-1.069774325,1.0371447912 H,0,-3.6126371762,-0.1033764426,1.0348065963 H,0,-3.3904537656,2.3348159088,0.9605395972 H,0,-2.4019678492,2.9920894145,-1.0915995099 H,0,-1.1917914184,1.4260026216,-2.239002296 H,0,1.1977996265,1.6250604393,-2.1808663886 H,0,1.6214212394,3.6083627676,-0.8264469944 H,0,3.4612015784,1.9096648641,-0.6892544449 H,0,3.634924105,0.3823403729,1.2753732748 H,0,2.5906397933,-0.7344753334,-0.645099111 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5458 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1082 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5382 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5258 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.58 calculate D2E/DX2 analytically ! ! R9 R(3,25) 1.1038 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5436 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1067 calculate D2E/DX2 analytically ! ! R12 R(4,24) 1.1059 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5393 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1078 calculate D2E/DX2 analytically ! ! R15 R(5,23) 1.105 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1064 calculate D2E/DX2 analytically ! ! R17 R(6,22) 1.1043 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4717 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.538 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5467 calculate D2E/DX2 analytically ! ! R21 R(12,17) 1.1066 calculate D2E/DX2 analytically ! ! R22 R(12,30) 1.1093 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.54 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.1072 calculate D2E/DX2 analytically ! ! R25 R(13,29) 1.1048 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.542 calculate D2E/DX2 analytically ! ! R27 R(14,19) 1.1056 calculate D2E/DX2 analytically ! ! R28 R(14,28) 1.1069 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.5237 calculate D2E/DX2 analytically ! ! R30 R(15,20) 1.1079 calculate D2E/DX2 analytically ! ! R31 R(15,27) 1.1039 calculate D2E/DX2 analytically ! ! R32 R(16,26) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.3214 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.2373 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.5123 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.3114 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 110.4539 calculate D2E/DX2 analytically ! ! A6 A(7,1,21) 106.0125 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.3939 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 94.4547 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 112.3075 calculate D2E/DX2 analytically ! ! A10 A(2,3,16) 85.5421 calculate D2E/DX2 analytically ! ! A11 A(2,3,25) 113.6033 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.475 calculate D2E/DX2 analytically ! ! A13 A(4,3,25) 110.4404 calculate D2E/DX2 analytically ! ! A14 A(16,3,25) 111.4419 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 111.9026 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 110.6352 calculate D2E/DX2 analytically ! ! A17 A(3,4,24) 109.4728 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 109.222 calculate D2E/DX2 analytically ! ! A19 A(5,4,24) 109.6185 calculate D2E/DX2 analytically ! ! A20 A(8,4,24) 105.8046 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 113.2448 calculate D2E/DX2 analytically ! ! A22 A(4,5,9) 109.073 calculate D2E/DX2 analytically ! ! A23 A(4,5,23) 109.4008 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 108.9256 calculate D2E/DX2 analytically ! ! A25 A(6,5,23) 109.651 calculate D2E/DX2 analytically ! ! A26 A(9,5,23) 106.3077 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 111.7103 calculate D2E/DX2 analytically ! ! A28 A(1,6,10) 109.4627 calculate D2E/DX2 analytically ! ! A29 A(1,6,22) 109.7613 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 109.4188 calculate D2E/DX2 analytically ! ! A31 A(5,6,22) 109.8954 calculate D2E/DX2 analytically ! ! A32 A(10,6,22) 106.4505 calculate D2E/DX2 analytically ! ! A33 A(2,11,16) 94.3733 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 122.6154 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 107.9338 calculate D2E/DX2 analytically ! ! A36 A(11,12,17) 111.9097 calculate D2E/DX2 analytically ! ! A37 A(11,12,30) 110.2944 calculate D2E/DX2 analytically ! ! A38 A(13,12,17) 110.2823 calculate D2E/DX2 analytically ! ! A39 A(13,12,30) 110.1293 calculate D2E/DX2 analytically ! ! A40 A(17,12,30) 106.303 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 112.8527 calculate D2E/DX2 analytically ! ! A42 A(12,13,18) 108.905 calculate D2E/DX2 analytically ! ! A43 A(12,13,29) 109.498 calculate D2E/DX2 analytically ! ! A44 A(14,13,18) 109.2605 calculate D2E/DX2 analytically ! ! A45 A(14,13,29) 109.6673 calculate D2E/DX2 analytically ! ! A46 A(18,13,29) 106.4515 calculate D2E/DX2 analytically ! ! A47 A(13,14,15) 112.7565 calculate D2E/DX2 analytically ! ! A48 A(13,14,19) 109.363 calculate D2E/DX2 analytically ! ! A49 A(13,14,28) 109.4332 calculate D2E/DX2 analytically ! ! A50 A(15,14,19) 109.4652 calculate D2E/DX2 analytically ! ! A51 A(15,14,28) 109.3718 calculate D2E/DX2 analytically ! ! A52 A(19,14,28) 106.2413 calculate D2E/DX2 analytically ! ! A53 A(14,15,16) 108.9818 calculate D2E/DX2 analytically ! ! A54 A(14,15,20) 109.8552 calculate D2E/DX2 analytically ! ! A55 A(14,15,27) 110.3627 calculate D2E/DX2 analytically ! ! A56 A(16,15,20) 110.3567 calculate D2E/DX2 analytically ! ! A57 A(16,15,27) 110.9238 calculate D2E/DX2 analytically ! ! A58 A(20,15,27) 106.3392 calculate D2E/DX2 analytically ! ! A59 A(3,16,11) 85.6288 calculate D2E/DX2 analytically ! ! A60 A(3,16,15) 121.3614 calculate D2E/DX2 analytically ! ! A61 A(3,16,26) 112.114 calculate D2E/DX2 analytically ! ! A62 A(11,16,15) 109.911 calculate D2E/DX2 analytically ! ! A63 A(11,16,26) 114.622 calculate D2E/DX2 analytically ! ! A64 A(15,16,26) 110.9951 calculate D2E/DX2 analytically ! ! A65 L(1,2,11,3,-1) 217.8486 calculate D2E/DX2 analytically ! ! A66 L(2,11,12,16,-1) 216.9887 calculate D2E/DX2 analytically ! ! A67 L(1,2,11,3,-2) 171.2267 calculate D2E/DX2 analytically ! ! A68 L(2,11,12,16,-2) 170.5033 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -19.757 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) 101.6414 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -140.8829 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -35.3085 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,10) 86.0402 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,22) -157.4659 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -157.2759 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -35.9273 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,22) 80.5666 calculate D2E/DX2 analytically ! ! D10 D(21,1,6,5) 85.8535 calculate D2E/DX2 analytically ! ! D11 D(21,1,6,10) -152.7979 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,22) -36.304 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,16) -26.009 calculate D2E/DX2 analytically ! ! D14 D(7,1,11,16) 107.9008 calculate D2E/DX2 analytically ! ! D15 D(21,1,11,16) -143.4256 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,13) 25.6954 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,17) 129.721 calculate D2E/DX2 analytically ! ! D18 D(6,1,12,30) -131.4375 calculate D2E/DX2 analytically ! ! D19 D(7,1,12,13) 179.138 calculate D2E/DX2 analytically ! ! D20 D(7,1,12,17) -76.8363 calculate D2E/DX2 analytically ! ! D21 D(7,1,12,30) 22.0051 calculate D2E/DX2 analytically ! ! D22 D(21,1,12,13) -78.5427 calculate D2E/DX2 analytically ! ! D23 D(21,1,12,17) 25.483 calculate D2E/DX2 analytically ! ! D24 D(21,1,12,30) 124.3244 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 48.6746 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) 170.9567 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,25) -77.5694 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,4) -122.5521 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,16) -0.27 calculate D2E/DX2 analytically ! ! D30 D(11,2,3,25) 111.2039 calculate D2E/DX2 analytically ! ! D31 D(3,2,11,16) 0.2773 calculate D2E/DX2 analytically ! ! D32 D(3,2,12,13) 53.6767 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,17) 168.4001 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,30) -80.7177 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,5) -16.6262 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,8) 105.4179 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,24) -138.361 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -115.4077 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,8) 6.6364 calculate D2E/DX2 analytically ! ! D40 D(16,3,4,24) 122.8575 calculate D2E/DX2 analytically ! ! D41 D(25,3,4,5) 111.3103 calculate D2E/DX2 analytically ! ! D42 D(25,3,4,8) -126.6457 calculate D2E/DX2 analytically ! ! D43 D(25,3,4,24) -10.4246 calculate D2E/DX2 analytically ! ! D44 D(2,3,16,11) 0.2358 calculate D2E/DX2 analytically ! ! D45 D(2,3,16,15) -110.4598 calculate D2E/DX2 analytically ! ! D46 D(2,3,16,26) 115.068 calculate D2E/DX2 analytically ! ! D47 D(4,3,16,11) 113.7315 calculate D2E/DX2 analytically ! ! D48 D(4,3,16,15) 3.036 calculate D2E/DX2 analytically ! ! D49 D(4,3,16,26) -131.4362 calculate D2E/DX2 analytically ! ! D50 D(25,3,16,11) -113.3963 calculate D2E/DX2 analytically ! ! D51 D(25,3,16,15) 135.9081 calculate D2E/DX2 analytically ! ! D52 D(25,3,16,26) 1.436 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,6) -34.9381 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,9) 86.5289 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,23) -157.574 calculate D2E/DX2 analytically ! ! D56 D(8,4,5,6) -157.788 calculate D2E/DX2 analytically ! ! D57 D(8,4,5,9) -36.3211 calculate D2E/DX2 analytically ! ! D58 D(8,4,5,23) 79.576 calculate D2E/DX2 analytically ! ! D59 D(24,4,5,6) 86.713 calculate D2E/DX2 analytically ! ! D60 D(24,4,5,9) -151.82 calculate D2E/DX2 analytically ! ! D61 D(24,4,5,23) -35.9229 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) 65.4698 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,10) -55.9042 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,22) -172.4497 calculate D2E/DX2 analytically ! ! D65 D(9,5,6,1) -56.0799 calculate D2E/DX2 analytically ! ! D66 D(9,5,6,10) -177.454 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,22) 66.0006 calculate D2E/DX2 analytically ! ! D68 D(23,5,6,1) -172.0331 calculate D2E/DX2 analytically ! ! D69 D(23,5,6,10) 66.5928 calculate D2E/DX2 analytically ! ! D70 D(23,5,6,22) -49.9527 calculate D2E/DX2 analytically ! ! D71 D(16,11,12,13) 45.496 calculate D2E/DX2 analytically ! ! D72 D(16,11,12,17) 167.0216 calculate D2E/DX2 analytically ! ! D73 D(16,11,12,30) -74.8578 calculate D2E/DX2 analytically ! ! D74 D(2,11,16,3) -0.2699 calculate D2E/DX2 analytically ! ! D75 D(2,11,16,15) 121.5633 calculate D2E/DX2 analytically ! ! D76 D(2,11,16,26) -112.6209 calculate D2E/DX2 analytically ! ! D77 D(12,11,16,3) -170.7733 calculate D2E/DX2 analytically ! ! D78 D(12,11,16,15) -48.94 calculate D2E/DX2 analytically ! ! D79 D(12,11,16,26) 76.8758 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,14) -47.0997 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,18) 74.4142 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,29) -169.5568 calculate D2E/DX2 analytically ! ! D83 D(17,12,13,14) -169.6291 calculate D2E/DX2 analytically ! ! D84 D(17,12,13,18) -48.1152 calculate D2E/DX2 analytically ! ! D85 D(17,12,13,29) 67.9138 calculate D2E/DX2 analytically ! ! D86 D(30,12,13,14) 73.3577 calculate D2E/DX2 analytically ! ! D87 D(30,12,13,18) -165.1285 calculate D2E/DX2 analytically ! ! D88 D(30,12,13,29) -49.0994 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) 57.6979 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,19) 179.7333 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,28) -64.2682 calculate D2E/DX2 analytically ! ! D92 D(18,13,14,15) -63.6146 calculate D2E/DX2 analytically ! ! D93 D(18,13,14,19) 58.4208 calculate D2E/DX2 analytically ! ! D94 D(18,13,14,28) 174.4193 calculate D2E/DX2 analytically ! ! D95 D(29,13,14,15) -179.9398 calculate D2E/DX2 analytically ! ! D96 D(29,13,14,19) -57.9044 calculate D2E/DX2 analytically ! ! D97 D(29,13,14,28) 58.0941 calculate D2E/DX2 analytically ! ! D98 D(13,14,15,16) -58.3955 calculate D2E/DX2 analytically ! ! D99 D(13,14,15,20) 62.6241 calculate D2E/DX2 analytically ! ! D100 D(13,14,15,27) 179.565 calculate D2E/DX2 analytically ! ! D101 D(19,14,15,16) 179.6268 calculate D2E/DX2 analytically ! ! D102 D(19,14,15,20) -59.3536 calculate D2E/DX2 analytically ! ! D103 D(19,14,15,27) 57.5872 calculate D2E/DX2 analytically ! ! D104 D(28,14,15,16) 63.6053 calculate D2E/DX2 analytically ! ! D105 D(28,14,15,20) -175.3751 calculate D2E/DX2 analytically ! ! D106 D(28,14,15,27) -58.4343 calculate D2E/DX2 analytically ! ! D107 D(14,15,16,3) 147.4814 calculate D2E/DX2 analytically ! ! D108 D(14,15,16,11) 50.2529 calculate D2E/DX2 analytically ! ! D109 D(14,15,16,26) -77.5997 calculate D2E/DX2 analytically ! ! D110 D(20,15,16,3) 26.769 calculate D2E/DX2 analytically ! ! D111 D(20,15,16,11) -70.4595 calculate D2E/DX2 analytically ! ! D112 D(20,15,16,26) 161.6879 calculate D2E/DX2 analytically ! ! D113 D(27,15,16,3) -90.819 calculate D2E/DX2 analytically ! ! D114 D(27,15,16,11) 171.9525 calculate D2E/DX2 analytically ! ! D115 D(27,15,16,26) 44.0999 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 -1.721610 -0.614013 0.072390 2 6 0 -0.615872 0.177499 -0.491528 3 6 0 -0.817392 1.525048 -1.205371 4 6 0 -1.703057 2.476745 -0.406741 5 6 0 -2.501113 1.737952 0.688676 6 6 0 -2.935969 0.321226 0.272421 7 1 0 -1.991495 -1.457840 -0.593300 8 1 0 -1.095586 3.275040 0.060782 9 1 0 -1.881035 1.669055 1.604048 10 1 0 -3.517668 0.376152 -0.667102 11 6 0 0.723803 0.271624 -0.467233 12 6 0 1.917177 -0.337314 0.141834 13 6 0 2.642989 0.754637 0.962199 14 6 0 2.806082 2.075446 0.187384 15 6 0 1.459521 2.660763 -0.283790 16 6 0 0.758056 1.639110 -1.170179 17 1 0 1.657483 -1.195361 0.790519 18 1 0 2.071616 0.944452 1.891396 19 1 0 3.325266 2.813501 0.826240 20 1 0 0.829045 2.907580 0.593148 21 1 0 -1.420550 -1.069774 1.037145 22 1 0 -3.612637 -0.103376 1.034807 23 1 0 -3.390454 2.334816 0.960540 24 1 0 -2.401968 2.992089 -1.091600 25 1 0 -1.191791 1.426003 -2.239002 26 1 0 1.197800 1.625060 -2.180866 27 1 0 1.621421 3.608363 -0.826447 28 1 0 3.461202 1.909665 -0.689254 29 1 0 3.634924 0.382340 1.275373 30 1 0 2.590640 -0.734475 -0.645099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472124 0.000000 3 C 2.650635 1.538203 0.000000 4 C 3.127731 2.544738 1.525759 0.000000 5 C 2.553267 2.716988 2.543159 1.543583 0.000000 6 C 1.545753 2.446859 2.849811 2.574412 1.539312 7 H 1.108164 2.139400 3.263552 3.949553 3.480842 8 H 3.939134 3.182755 2.177845 1.106740 2.175407 9 H 2.753868 2.866498 3.007475 2.174238 1.107768 10 H 2.180161 2.913882 2.983486 2.788027 2.173941 11 C 2.656236 1.343198 2.119245 3.279614 3.726436 12 C 3.649952 2.661300 3.572285 4.618004 4.911930 13 C 4.659902 3.614774 4.155253 4.871116 5.244379 14 C 5.267485 3.971510 3.920748 4.565781 5.341489 15 C 4.579368 3.242994 2.706195 3.170312 4.181374 16 C 3.573413 2.117676 1.579963 2.709529 3.753304 17 H 3.503133 2.948988 4.184400 5.119670 5.090050 18 H 4.486219 3.672756 4.274743 4.677341 4.794375 19 H 6.147121 4.921137 4.790529 5.188225 5.926418 20 H 4.379342 3.273782 2.803002 2.756254 3.530878 21 H 1.108650 2.130736 3.482209 3.839586 3.028593 22 H 2.182425 3.374787 3.934915 3.518748 2.178482 23 H 3.502776 3.802738 3.459414 2.176444 1.105027 24 H 3.849901 3.387055 2.162415 1.105932 2.179924 25 H 3.128084 2.223536 1.103802 2.173162 3.222256 26 H 4.314344 2.870315 2.241113 3.505404 4.682838 27 H 5.460057 4.109559 3.229798 3.536787 4.773816 28 H 5.814687 4.434188 4.326739 5.202976 6.121876 29 H 5.579636 4.607946 5.223312 5.975791 6.311327 30 H 4.373191 3.337215 4.127230 5.366990 5.815307 6 7 8 9 10 6 C 0.000000 7 H 2.192391 0.000000 8 H 3.486663 4.861135 0.000000 9 H 2.168585 3.823351 2.361733 0.000000 10 H 1.106388 2.387086 3.847057 3.083551 0.000000 11 C 3.734096 3.221767 3.550984 3.609459 4.247464 12 C 4.899362 4.132035 4.704510 4.537620 5.540844 13 C 5.638121 5.365918 4.598035 4.659927 6.383696 14 C 6.004637 6.009186 4.083878 4.913364 6.603602 15 C 5.010303 5.382211 2.650403 3.963171 5.489880 16 C 4.178962 4.181378 2.761797 3.829103 4.486643 17 H 4.865003 3.911379 5.300602 4.624696 5.601473 18 H 5.299566 5.334192 4.337506 4.028780 6.173247 19 H 6.761746 6.966161 4.510308 5.387050 7.415962 20 H 4.579019 5.331041 2.030429 3.146488 5.185583 21 H 2.194579 1.770572 4.465008 2.834539 3.064810 22 H 1.104264 2.667097 4.324115 2.542439 1.770723 23 H 2.175916 4.330791 2.638182 1.770787 2.549856 24 H 3.046181 4.496517 1.764845 3.047672 2.875433 25 H 3.251143 3.415320 2.952491 3.911926 2.997125 26 H 4.980627 4.711289 3.606527 4.879214 5.107533 27 H 5.725607 6.226872 2.877570 4.683526 6.073123 28 H 6.661212 6.409461 4.815716 5.818644 7.145402 29 H 6.647276 6.207640 5.676325 5.673576 7.411668 30 H 5.700855 4.639170 5.492062 5.552611 6.208494 11 12 13 14 15 11 C 0.000000 12 C 1.471703 0.000000 13 C 2.441281 1.546662 0.000000 14 C 2.831639 2.571700 1.539959 0.000000 15 C 2.506575 3.062527 2.566399 1.542020 0.000000 16 C 1.537961 2.640302 2.980320 2.495551 1.523651 17 H 2.146099 1.106561 2.191618 3.518697 4.007869 18 H 2.798648 2.174338 1.107206 2.173073 2.837573 19 H 3.860288 3.518347 2.173224 1.105629 2.176351 20 H 2.843193 3.452109 2.839323 2.183063 1.107899 21 H 2.942916 3.532493 4.454936 5.336565 4.894547 22 H 4.604504 5.606333 6.314612 6.831204 5.925028 23 H 4.818963 5.998458 6.236939 6.249967 5.017654 24 H 4.190610 5.591180 5.888622 5.440571 3.958968 25 H 2.853289 4.294572 5.040235 4.721453 3.518088 26 H 2.234503 3.124637 3.567222 2.897935 2.177171 27 H 3.473986 4.073501 3.519461 2.186574 1.103917 28 H 3.197784 2.850199 2.175054 1.106870 2.176069 29 H 3.394637 2.180245 1.104816 2.176536 3.514908 30 H 2.128133 1.109303 2.191713 2.938555 3.596890 16 17 18 19 20 16 C 0.000000 17 H 3.561956 0.000000 18 H 3.403122 2.441769 0.000000 19 H 3.457666 4.342090 2.489887 0.000000 20 H 2.173334 4.190392 2.661448 2.508846 0.000000 21 H 4.117846 3.090451 4.120932 6.135722 4.590986 22 H 5.196266 5.387603 5.843152 7.529022 5.384186 23 H 4.715305 6.162201 5.712602 6.734098 4.274015 24 H 3.438383 6.128315 5.753611 6.042451 3.644854 25 H 2.233764 4.916087 5.286011 5.632466 3.781524 26 H 1.102298 4.122525 4.220202 3.870555 3.078310 27 H 2.177501 5.068692 3.832202 2.503252 1.770370 28 H 2.758892 3.883853 3.085829 1.769780 3.093322 29 H 3.979519 2.575752 1.771831 2.491616 3.836043 30 H 3.044336 1.773188 3.085772 3.910582 4.230962 21 22 23 24 25 21 H 0.000000 22 H 2.395657 0.000000 23 H 3.934161 2.449421 0.000000 24 H 4.689720 3.945787 2.370736 0.000000 25 H 4.124848 4.349404 3.987120 2.287726 0.000000 26 H 4.947069 6.038903 5.605734 4.001699 2.398572 27 H 5.883157 6.681066 5.471210 4.078941 3.830427 28 H 5.974028 7.554066 7.060294 5.975808 4.928082 29 H 5.265284 7.267801 7.298439 6.989808 6.061126 30 H 4.362570 6.457632 6.911737 6.246021 4.638424 26 27 28 29 30 26 H 0.000000 27 H 2.438728 0.000000 28 H 2.725600 2.507825 0.000000 29 H 4.407893 4.345004 2.494526 0.000000 30 H 3.141018 4.453371 2.784117 2.454796 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857560 1.556917 0.107541 2 6 0 -0.700649 0.757296 0.542645 3 6 0 -0.801045 -0.720114 0.958877 4 6 0 -1.582508 -1.554636 -0.051485 5 6 0 -2.416252 -0.672315 -1.004916 6 6 0 -2.981513 0.588828 -0.327068 7 1 0 -2.214629 2.221144 0.919533 8 1 0 -0.897683 -2.188263 -0.646804 9 1 0 -1.783690 -0.366927 -1.861509 10 1 0 -3.577612 0.295161 0.557534 11 6 0 0.642349 0.777715 0.553512 12 6 0 1.792153 1.592571 0.129400 13 6 0 2.628334 0.754705 -0.866062 14 6 0 2.887376 -0.680009 -0.370110 15 6 0 1.586110 -1.455679 -0.082241 16 6 0 0.778754 -0.698026 0.964492 17 1 0 1.474068 2.542250 -0.341141 18 1 0 2.096940 0.715277 -1.836614 19 1 0 3.482974 -1.226656 -1.124334 20 1 0 0.999589 -1.566195 -1.015633 21 1 0 -1.575093 2.224246 -0.731500 22 1 0 -3.674779 1.105834 -1.013717 23 1 0 -3.244139 -1.269587 -1.427945 24 1 0 -2.249669 -2.254253 0.485652 25 1 0 -1.206157 -0.866414 1.975173 26 1 0 1.192397 -0.857339 1.973739 27 1 0 1.816971 -2.478681 0.262437 28 1 0 3.505463 -0.646491 0.547498 29 1 0 3.591223 1.261694 -1.056914 30 1 0 2.410533 1.871695 1.007037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525902 0.7061638 0.5973379 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5759495043 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\square to prod min.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=921289. 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) = 0.837035593861E-02 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.80D-01 Max=3.81D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.88D-02 Max=1.42D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.51D-03 Max=1.46D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.21D-03 Max=9.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.64D-04 Max=7.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.50D-05 Max=1.16D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 92 RMS=3.63D-06 Max=2.36D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=4.31D-07 Max=4.25D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.08D-08 Max=6.90D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=9.24D-09 Max=9.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 85.50 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) (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) (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 -- -1.11722 -1.05452 -1.00497 -0.96517 -0.93218 Alpha occ. eigenvalues -- -0.85948 -0.81637 -0.79894 -0.73466 -0.70514 Alpha occ. eigenvalues -- -0.68608 -0.60583 -0.60095 -0.59033 -0.55998 Alpha occ. eigenvalues -- -0.54443 -0.52411 -0.51727 -0.51040 -0.50764 Alpha occ. eigenvalues -- -0.47470 -0.46770 -0.46108 -0.45164 -0.44016 Alpha occ. eigenvalues -- -0.43522 -0.42685 -0.41808 -0.40634 -0.40129 Alpha occ. eigenvalues -- -0.38815 -0.37096 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13370 0.13698 0.15128 0.15693 Alpha virt. eigenvalues -- 0.15946 0.16255 0.16577 0.16975 0.17740 Alpha virt. eigenvalues -- 0.17992 0.18439 0.19276 0.19917 0.21050 Alpha virt. eigenvalues -- 0.21234 0.21428 0.21756 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22950 0.23135 0.23415 0.23844 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24405 Alpha virt. eigenvalues -- 0.24576 0.25182 0.25380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258360 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.046127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114951 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245235 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.239742 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 0.858909 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865992 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868416 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.060599 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.253041 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.239915 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.248457 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.264826 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.118209 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.864131 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867393 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877379 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859988 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859381 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878089 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.879526 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873121 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.873661 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.873401 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.874135 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.869255 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.878352 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857818 Mulliken charges: 1 1 C -0.258360 2 C -0.046127 3 C -0.114951 4 C -0.265912 5 C -0.245235 6 C -0.239742 7 H 0.141091 8 H 0.134322 9 H 0.134008 10 H 0.131584 11 C -0.060599 12 C -0.253041 13 C -0.239915 14 C -0.248457 15 C -0.264826 16 C -0.118209 17 H 0.135869 18 H 0.132607 19 H 0.122621 20 H 0.140012 21 H 0.140619 22 H 0.121911 23 H 0.120474 24 H 0.126879 25 H 0.126339 26 H 0.126599 27 H 0.125865 28 H 0.130745 29 H 0.121648 30 H 0.142182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023349 2 C -0.046127 3 C 0.011388 4 C -0.004711 5 C 0.009248 6 C 0.013753 11 C -0.060599 12 C 0.025010 13 C 0.014340 14 C 0.004908 15 C 0.001051 16 C 0.008390 APT charges: 1 1 C -0.303225 2 C 0.037181 3 C -0.080977 4 C -0.263480 5 C -0.219042 6 C -0.213719 7 H 0.136317 8 H 0.120880 9 H 0.116896 10 H 0.122719 11 C 0.015418 12 C -0.296431 13 C -0.217629 14 C -0.224600 15 C -0.258218 16 C -0.083453 17 H 0.128770 18 H 0.114928 19 H 0.113271 20 H 0.119005 21 H 0.125734 22 H 0.112697 23 H 0.110571 24 H 0.114895 25 H 0.094302 26 H 0.093269 27 H 0.112993 28 H 0.121247 29 H 0.111203 30 H 0.138438 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041175 2 C 0.037181 3 C 0.013325 4 C -0.027705 5 C 0.008426 6 C 0.021697 11 C 0.015418 12 C -0.029223 13 C 0.008501 14 C 0.009918 15 C -0.026220 16 C 0.009816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0150 Y= -0.0710 Z= -0.5830 Tot= 0.5875 N-N= 4.195759495043D+02 E-N=-7.552366843983D+02 KE=-4.370035936922D+01 Exact polarizability: 114.487 -0.235 77.492 0.044 -2.072 64.512 Approx polarizability: 73.715 -0.008 54.358 0.058 -2.026 47.323 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 --- -3.8455 -2.3260 -1.8709 0.0266 0.1228 0.1936 Low frequencies --- 45.4484 85.6002 111.0527 Diagonal vibrational polarizability: 6.2080325 4.7010522 8.6307691 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 -- 45.4483 85.6002 111.0527 Red. masses -- 2.4062 2.6095 2.3492 Frc consts -- 0.0029 0.0113 0.0171 IR Inten -- 0.0465 0.0233 0.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.05 0.01 0.14 -0.07 0.00 0.12 2 6 -0.01 -0.01 0.08 -0.02 0.00 0.05 -0.03 0.00 0.00 3 6 0.00 -0.01 0.08 0.00 -0.02 -0.01 0.00 -0.01 0.00 4 6 -0.04 -0.01 0.11 0.09 0.04 -0.14 -0.07 0.00 0.06 5 6 0.19 0.01 -0.06 0.06 0.09 -0.07 0.02 0.03 0.00 6 6 0.07 0.01 -0.16 0.00 0.01 0.03 -0.03 0.00 0.01 7 1 -0.10 -0.11 0.12 -0.07 -0.10 0.21 -0.09 -0.14 0.22 8 1 -0.09 -0.20 0.26 0.16 0.17 -0.19 -0.14 -0.12 0.10 9 1 0.38 0.00 0.08 0.06 0.20 -0.04 0.10 0.05 0.07 10 1 -0.10 0.00 -0.27 -0.01 -0.09 0.00 -0.10 -0.04 -0.05 11 6 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 -0.01 -0.11 12 6 -0.03 0.00 0.00 -0.05 -0.01 -0.12 -0.04 0.01 -0.13 13 6 -0.08 0.01 -0.05 -0.09 -0.08 -0.10 0.16 -0.02 0.06 14 6 -0.06 0.00 -0.08 0.01 -0.01 0.05 0.07 -0.02 0.11 15 6 -0.05 0.00 -0.03 0.06 -0.05 0.15 0.01 0.01 -0.08 16 6 0.00 -0.01 0.02 0.00 0.02 0.05 0.00 0.00 -0.09 17 1 -0.04 0.01 0.04 -0.09 -0.06 -0.18 -0.08 -0.08 -0.28 18 1 -0.13 0.02 -0.03 -0.16 -0.21 -0.05 0.35 -0.03 -0.04 19 1 -0.10 0.01 -0.12 0.04 -0.05 0.11 0.18 -0.03 0.21 20 1 -0.09 0.02 0.00 0.07 -0.22 0.16 0.08 0.13 -0.14 21 1 0.05 0.11 0.18 -0.08 0.12 0.21 -0.12 0.13 0.21 22 1 0.21 0.02 -0.28 -0.01 0.04 0.07 0.01 0.02 -0.02 23 1 0.26 0.03 -0.24 0.09 0.09 -0.13 0.06 0.04 -0.09 24 1 -0.20 0.17 0.14 0.13 -0.07 -0.25 -0.15 0.10 0.10 25 1 0.04 -0.01 0.10 -0.06 -0.10 -0.05 0.07 -0.01 0.03 26 1 0.05 -0.03 0.00 -0.05 0.09 0.08 0.04 0.03 -0.09 27 1 -0.03 0.00 -0.05 0.13 0.01 0.28 -0.08 -0.03 -0.15 28 1 -0.01 -0.01 -0.12 0.02 0.13 0.04 -0.07 -0.02 0.21 29 1 -0.09 0.01 -0.10 -0.12 -0.06 -0.22 0.19 -0.02 0.25 30 1 0.02 -0.02 -0.02 -0.01 0.07 -0.17 -0.16 0.18 -0.10 4 5 6 A A A Frequencies -- 184.0051 222.8718 240.0235 Red. masses -- 2.6876 2.0932 1.6705 Frc consts -- 0.0536 0.0613 0.0567 IR Inten -- 0.1985 2.6140 0.7751 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.03 0.09 0.01 -0.08 -0.01 0.00 -0.06 2 6 0.02 -0.08 0.02 0.00 -0.01 0.09 0.00 0.01 -0.05 3 6 0.00 -0.08 -0.01 -0.01 -0.02 0.06 -0.01 0.01 -0.03 4 6 -0.12 -0.02 0.03 0.07 0.00 -0.04 -0.08 0.00 0.03 5 6 -0.09 0.02 0.03 0.07 0.03 -0.01 0.09 0.07 -0.05 6 6 0.03 0.12 -0.05 0.06 -0.01 0.06 -0.02 -0.07 0.12 7 1 0.15 0.08 -0.07 0.11 0.21 -0.24 0.05 0.10 -0.12 8 1 -0.21 -0.11 0.03 0.13 0.08 -0.06 -0.17 -0.18 0.13 9 1 -0.10 -0.09 -0.01 0.07 0.07 0.00 0.25 0.22 0.12 10 1 -0.06 0.24 -0.07 0.19 -0.05 0.13 0.20 -0.21 0.22 11 6 0.01 -0.08 0.03 0.00 -0.02 0.07 0.00 0.00 -0.02 12 6 -0.08 0.01 -0.04 -0.10 0.03 -0.10 0.03 -0.01 0.04 13 6 -0.08 0.04 -0.05 -0.01 0.00 0.01 -0.04 -0.01 -0.03 14 6 0.07 0.12 0.08 -0.06 0.00 0.04 0.02 0.03 0.04 15 6 0.13 -0.02 0.01 -0.11 0.03 -0.08 0.03 -0.01 0.00 16 6 0.02 -0.09 -0.02 -0.01 -0.03 0.04 -0.01 -0.01 -0.03 17 1 -0.21 -0.03 -0.05 -0.25 -0.10 -0.26 0.09 0.04 0.12 18 1 -0.15 -0.09 -0.01 0.10 -0.01 -0.05 -0.14 -0.07 0.03 19 1 0.22 0.13 0.19 0.00 -0.01 0.11 0.10 0.02 0.11 20 1 0.19 -0.07 -0.02 -0.13 0.23 -0.09 0.07 -0.02 -0.03 21 1 0.22 -0.04 -0.04 0.18 -0.19 -0.21 -0.05 -0.11 -0.16 22 1 0.13 0.17 -0.12 -0.05 -0.04 0.15 -0.23 -0.12 0.30 23 1 -0.16 0.07 0.11 0.08 0.04 -0.04 0.19 0.12 -0.30 24 1 -0.18 0.06 0.08 0.09 -0.08 -0.12 -0.23 0.17 0.08 25 1 0.05 -0.09 0.01 -0.04 -0.08 0.03 0.02 0.04 -0.01 26 1 -0.02 -0.12 0.00 0.03 -0.10 0.01 -0.03 -0.01 -0.03 27 1 0.21 0.00 0.01 -0.19 -0.04 -0.24 0.04 0.00 0.01 28 1 -0.03 0.27 0.14 -0.15 -0.01 0.11 -0.03 0.10 0.08 29 1 -0.15 0.12 -0.17 0.02 -0.01 0.11 -0.08 0.01 -0.15 30 1 -0.06 0.10 -0.08 -0.11 0.28 -0.17 0.06 -0.12 0.05 7 8 9 A A A Frequencies -- 264.8177 371.4430 395.5000 Red. masses -- 1.7539 3.0136 3.8766 Frc consts -- 0.0725 0.2450 0.3573 IR Inten -- 0.7064 4.1137 3.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.06 0.03 -0.07 -0.04 -0.15 -0.02 2 6 0.02 0.03 0.00 -0.14 0.03 0.20 0.02 -0.02 0.11 3 6 0.01 0.03 -0.01 0.01 -0.01 0.12 0.00 -0.02 0.03 4 6 0.05 0.00 -0.01 0.08 0.07 0.02 -0.11 0.10 -0.03 5 6 -0.02 -0.05 0.01 0.03 0.04 0.04 -0.11 0.03 -0.12 6 6 0.01 -0.02 -0.03 -0.07 0.03 -0.04 -0.13 -0.05 -0.05 7 1 -0.06 -0.08 0.08 -0.12 0.29 -0.33 -0.07 -0.07 -0.09 8 1 0.08 0.05 -0.03 0.16 0.20 -0.03 -0.17 0.00 0.01 9 1 -0.08 -0.10 -0.05 0.02 0.06 0.04 -0.12 0.06 -0.11 10 1 -0.05 0.01 -0.06 -0.10 0.07 -0.05 -0.13 -0.10 -0.06 11 6 0.02 0.04 0.03 -0.13 -0.01 -0.09 0.05 0.04 0.19 12 6 0.07 -0.02 0.03 -0.03 -0.10 0.04 0.07 -0.07 -0.06 13 6 -0.07 -0.07 -0.06 0.00 -0.04 0.00 0.09 -0.04 -0.09 14 6 0.01 0.01 0.13 0.11 -0.03 -0.02 0.12 -0.01 -0.05 15 6 -0.06 0.05 -0.10 0.09 -0.01 -0.06 0.03 0.18 0.03 16 6 0.00 0.01 -0.03 0.02 0.01 -0.10 0.04 0.03 0.15 17 1 0.15 0.04 0.12 0.14 0.01 0.15 0.01 -0.12 -0.12 18 1 -0.26 -0.21 0.05 -0.03 -0.08 0.02 0.09 -0.07 -0.08 19 1 0.22 -0.02 0.33 0.13 0.00 -0.03 0.00 -0.10 -0.09 20 1 -0.01 0.27 -0.16 0.15 -0.04 -0.09 -0.04 0.41 0.04 21 1 -0.05 0.07 0.09 0.14 -0.23 -0.23 0.01 -0.23 -0.07 22 1 0.07 -0.01 -0.08 -0.05 -0.01 -0.10 -0.12 0.04 0.02 23 1 -0.05 -0.08 0.11 0.07 -0.02 0.04 -0.06 -0.02 -0.15 24 1 0.11 -0.06 0.00 0.13 -0.06 -0.08 -0.20 0.21 0.01 25 1 0.00 0.04 -0.01 0.13 -0.18 0.14 -0.01 -0.11 0.01 26 1 0.03 -0.05 -0.05 0.12 0.10 -0.12 -0.01 -0.08 0.14 27 1 -0.19 -0.03 -0.26 0.07 0.00 0.00 -0.09 0.09 -0.16 28 1 -0.21 0.16 0.27 0.11 -0.02 -0.02 0.21 -0.03 -0.12 29 1 -0.13 -0.06 -0.31 -0.05 0.04 -0.03 0.06 0.01 -0.10 30 1 0.16 -0.15 0.01 -0.06 -0.32 0.14 0.16 0.02 -0.15 10 11 12 A A A Frequencies -- 421.7458 456.9478 472.7748 Red. masses -- 3.2408 3.5921 3.3938 Frc consts -- 0.3396 0.4419 0.4469 IR Inten -- 2.1251 1.6083 2.7279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 0.11 0.07 -0.03 -0.12 -0.01 2 6 0.02 0.08 0.11 -0.02 0.14 0.20 0.09 0.05 0.04 3 6 0.10 0.03 -0.09 -0.14 0.06 -0.05 0.00 0.11 0.12 4 6 -0.04 0.04 -0.01 -0.07 -0.06 -0.02 0.02 0.20 0.04 5 6 -0.05 -0.03 -0.05 -0.03 -0.14 -0.09 -0.04 0.01 -0.08 6 6 0.00 -0.04 -0.02 0.20 -0.08 0.02 -0.09 -0.07 -0.04 7 1 -0.10 0.05 -0.10 -0.17 0.12 -0.04 -0.07 -0.12 -0.02 8 1 -0.15 -0.12 0.04 -0.02 -0.11 0.10 0.12 0.26 0.07 9 1 -0.10 -0.08 -0.10 -0.14 -0.30 -0.21 -0.11 0.02 -0.12 10 1 0.02 -0.07 -0.01 0.34 -0.18 0.10 -0.08 -0.12 -0.05 11 6 0.03 0.13 0.12 -0.01 0.01 0.03 0.10 -0.09 -0.03 12 6 -0.03 0.15 0.02 0.04 -0.06 -0.04 0.04 0.02 0.00 13 6 -0.10 -0.08 0.13 0.08 0.03 -0.07 0.03 0.09 -0.04 14 6 0.01 -0.11 0.00 0.02 0.05 -0.02 -0.12 0.08 0.03 15 6 0.03 -0.13 -0.05 0.03 0.02 0.02 -0.01 -0.16 -0.03 16 6 0.08 0.05 -0.14 -0.14 -0.02 -0.08 0.00 -0.13 -0.03 17 1 -0.11 0.01 -0.23 0.05 -0.03 0.01 -0.05 0.03 0.08 18 1 -0.22 -0.15 0.19 0.16 0.07 -0.11 0.13 0.19 -0.09 19 1 0.00 0.01 -0.10 0.02 -0.01 0.02 0.08 0.09 0.19 20 1 0.08 -0.25 -0.05 0.10 -0.17 0.00 0.00 -0.37 0.00 21 1 0.03 -0.10 -0.05 0.08 0.08 0.07 -0.07 -0.13 -0.04 22 1 -0.02 -0.01 0.02 0.06 -0.10 0.15 -0.09 0.00 0.02 23 1 -0.08 -0.06 0.03 -0.19 -0.07 0.11 0.02 -0.12 -0.02 24 1 -0.09 0.19 0.13 -0.08 -0.02 0.02 0.05 0.15 0.00 25 1 0.21 -0.09 -0.05 -0.15 -0.01 -0.05 0.01 0.14 0.12 26 1 0.10 0.00 -0.14 -0.23 -0.08 -0.04 0.04 -0.17 -0.05 27 1 0.00 -0.09 0.11 0.14 0.08 0.17 0.20 -0.08 0.07 28 1 0.06 -0.20 -0.03 0.01 0.09 -0.01 -0.30 0.20 0.16 29 1 -0.12 -0.10 -0.01 0.10 0.04 0.03 0.11 0.01 0.09 30 1 -0.03 0.43 -0.08 0.07 -0.11 -0.04 0.04 0.01 0.00 13 14 15 A A A Frequencies -- 488.2995 552.3855 623.6918 Red. masses -- 2.8533 2.2928 2.3700 Frc consts -- 0.4008 0.4122 0.5432 IR Inten -- 2.7805 4.4945 9.1554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.03 -0.05 -0.01 -0.02 -0.06 0.10 -0.02 2 6 0.01 0.10 -0.12 0.01 0.05 0.05 -0.07 0.04 -0.03 3 6 -0.06 0.14 -0.01 -0.01 -0.02 -0.10 0.17 -0.02 -0.09 4 6 0.05 0.03 0.05 0.01 -0.12 -0.01 0.04 0.02 -0.01 5 6 0.04 -0.01 0.04 0.04 0.02 0.13 0.00 0.00 -0.02 6 6 -0.03 -0.01 0.00 -0.11 0.03 0.00 0.02 0.01 -0.01 7 1 -0.09 -0.05 0.09 -0.03 0.13 -0.13 -0.10 0.05 0.00 8 1 0.14 0.11 0.06 0.00 -0.06 -0.10 -0.17 -0.24 0.04 9 1 0.05 0.01 0.06 0.22 0.18 0.30 -0.13 -0.09 -0.14 10 1 0.00 -0.01 0.01 -0.32 0.19 -0.11 0.14 -0.05 0.06 11 6 0.01 -0.09 0.15 0.03 0.07 0.15 -0.07 -0.01 0.09 12 6 -0.09 -0.07 0.01 0.07 -0.01 -0.02 -0.07 -0.12 0.00 13 6 -0.03 -0.03 0.03 0.07 0.02 -0.07 0.00 0.00 -0.06 14 6 0.13 -0.02 -0.05 -0.05 0.03 -0.01 -0.07 0.02 0.00 15 6 0.10 0.00 -0.05 -0.01 -0.04 0.00 -0.01 -0.04 0.01 16 6 -0.03 -0.13 0.01 -0.05 -0.01 -0.05 0.12 0.01 0.07 17 1 -0.29 -0.20 -0.14 0.02 -0.03 -0.05 -0.05 -0.06 0.12 18 1 -0.07 -0.09 0.05 0.17 0.10 -0.12 0.26 0.15 -0.18 19 1 0.06 0.03 -0.15 0.05 -0.02 0.11 0.10 -0.02 0.17 20 1 0.12 0.10 -0.08 0.03 -0.25 0.01 -0.09 -0.03 0.06 21 1 -0.23 0.21 0.03 -0.01 -0.15 -0.12 -0.09 0.16 0.02 22 1 -0.06 -0.09 -0.02 0.08 0.00 -0.23 -0.11 -0.07 0.06 23 1 0.08 -0.05 0.02 0.16 0.06 -0.14 -0.07 -0.04 0.17 24 1 0.13 -0.05 0.03 0.09 -0.19 -0.01 -0.08 0.27 0.18 25 1 -0.13 0.33 -0.01 -0.03 -0.02 -0.10 0.21 -0.09 -0.07 26 1 -0.11 -0.34 0.01 -0.12 -0.14 -0.03 0.16 0.01 0.05 27 1 0.09 -0.03 -0.15 0.11 0.03 0.16 0.02 -0.04 -0.02 28 1 0.21 -0.08 -0.11 -0.15 0.11 0.07 -0.21 0.16 0.11 29 1 -0.10 0.08 -0.01 0.12 -0.04 0.05 0.07 0.02 0.27 30 1 -0.08 0.19 -0.09 0.17 0.05 -0.11 0.00 -0.25 0.01 16 17 18 A A A Frequencies -- 696.6832 782.6915 796.5926 Red. masses -- 2.6165 1.9048 1.6959 Frc consts -- 0.7482 0.6875 0.6340 IR Inten -- 7.5296 0.7676 26.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.05 0.11 -0.07 -0.06 0.03 -0.02 2 6 -0.05 -0.14 -0.12 -0.01 0.05 0.06 -0.03 -0.03 -0.01 3 6 -0.06 -0.05 0.14 0.01 -0.06 0.04 0.02 -0.08 0.03 4 6 -0.02 0.03 0.05 -0.08 -0.08 0.02 0.08 0.01 -0.02 5 6 0.00 0.02 -0.03 -0.06 -0.02 0.00 0.08 0.05 0.02 6 6 0.04 0.02 -0.02 -0.03 0.02 -0.08 -0.03 0.03 -0.01 7 1 0.10 -0.23 0.19 -0.24 -0.10 0.04 -0.05 0.03 -0.02 8 1 0.15 0.25 0.00 0.04 0.18 -0.15 -0.09 -0.25 0.11 9 1 -0.01 -0.06 -0.06 0.16 0.01 0.15 -0.22 -0.09 -0.22 10 1 0.25 -0.08 0.11 0.28 -0.06 0.13 0.05 -0.05 0.02 11 6 -0.06 0.13 0.17 0.03 -0.03 -0.03 0.00 -0.01 0.00 12 6 0.01 -0.02 0.01 0.07 0.06 0.01 0.09 0.01 0.02 13 6 0.02 -0.03 -0.03 0.04 0.03 0.00 0.09 0.02 0.01 14 6 0.01 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 0.04 0.01 15 6 0.01 0.00 -0.07 0.01 -0.06 0.01 -0.04 0.02 0.00 16 6 -0.02 0.08 -0.10 0.08 -0.03 0.07 -0.08 -0.05 -0.01 17 1 0.05 -0.03 -0.05 0.01 0.00 -0.08 -0.03 -0.12 -0.19 18 1 0.11 0.04 -0.07 -0.12 0.00 0.08 -0.22 -0.10 0.16 19 1 0.18 -0.03 0.12 0.01 0.02 0.00 -0.14 0.00 -0.07 20 1 0.08 -0.35 -0.05 -0.09 0.08 0.04 0.01 -0.11 -0.01 21 1 -0.01 0.22 0.14 -0.06 0.32 0.13 -0.05 0.03 -0.01 22 1 -0.15 -0.01 0.17 -0.31 -0.11 0.14 -0.15 -0.07 0.03 23 1 -0.03 0.02 0.02 0.01 0.06 -0.24 -0.06 -0.07 0.39 24 1 0.03 -0.15 -0.15 0.10 -0.31 -0.12 -0.16 0.25 0.04 25 1 0.06 -0.03 0.17 0.08 -0.14 0.05 0.02 -0.15 0.02 26 1 0.09 0.01 -0.14 0.13 0.03 0.05 -0.08 -0.11 -0.01 27 1 0.12 0.12 0.27 0.00 -0.11 -0.16 0.08 0.07 0.08 28 1 -0.14 0.07 0.08 -0.04 0.00 0.01 0.04 -0.08 -0.03 29 1 0.05 -0.01 0.10 0.03 -0.04 -0.20 0.01 -0.01 -0.38 30 1 0.11 0.00 -0.07 0.03 0.18 -0.02 0.00 0.27 -0.03 19 20 21 A A A Frequencies -- 834.0675 849.8453 883.0507 Red. masses -- 1.5889 2.1195 1.8783 Frc consts -- 0.6513 0.9019 0.8630 IR Inten -- 5.3532 4.4677 27.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.08 0.07 0.08 -0.03 0.08 0.07 2 6 0.00 0.01 -0.02 -0.04 -0.04 -0.06 -0.03 -0.02 -0.09 3 6 -0.01 0.03 0.00 -0.08 -0.01 0.07 0.05 -0.02 0.02 4 6 -0.03 -0.01 -0.01 -0.01 -0.05 -0.02 -0.05 0.04 0.03 5 6 -0.03 -0.03 -0.03 0.04 0.01 -0.06 -0.03 -0.05 -0.06 6 6 0.02 -0.02 0.03 0.00 0.01 0.04 0.05 -0.04 0.04 7 1 0.05 0.15 -0.06 0.07 0.37 -0.15 0.08 0.33 -0.12 8 1 0.01 0.03 -0.01 0.05 -0.10 0.11 0.08 0.23 -0.07 9 1 0.04 0.03 0.03 -0.14 -0.11 -0.20 0.07 -0.02 0.02 10 1 -0.12 0.02 -0.06 -0.16 -0.06 -0.11 -0.15 -0.03 -0.11 11 6 -0.01 -0.06 -0.03 -0.01 0.05 0.02 -0.02 0.02 0.06 12 6 0.02 -0.09 0.08 0.03 0.12 0.00 0.02 -0.05 -0.04 13 6 0.05 -0.01 0.03 0.01 0.01 -0.03 0.05 0.04 0.00 14 6 0.00 0.01 -0.08 0.05 -0.06 -0.07 -0.05 0.07 0.11 15 6 -0.04 0.05 -0.05 0.06 -0.12 -0.01 -0.02 -0.03 0.01 16 6 0.06 0.07 0.03 0.05 -0.02 0.08 0.03 -0.02 -0.03 17 1 -0.20 -0.28 -0.23 0.12 0.16 0.04 0.02 -0.03 -0.01 18 1 -0.21 0.00 0.15 0.04 0.11 -0.04 -0.04 -0.16 0.04 19 1 0.24 -0.03 0.17 0.29 -0.01 0.12 -0.39 0.11 -0.23 20 1 -0.14 -0.25 0.08 -0.05 0.15 0.02 0.05 0.00 -0.04 21 1 0.00 -0.11 -0.08 -0.04 -0.23 -0.18 -0.06 -0.16 -0.15 22 1 0.17 0.05 -0.08 0.12 0.03 -0.08 0.24 0.04 -0.12 23 1 0.00 0.03 -0.14 -0.11 0.03 0.17 0.00 0.02 -0.20 24 1 0.01 -0.03 -0.01 -0.15 0.00 -0.13 0.08 -0.12 -0.06 25 1 -0.02 0.06 -0.01 -0.22 0.12 0.02 0.20 -0.03 0.08 26 1 0.15 0.17 0.00 0.06 0.01 0.06 0.12 -0.03 -0.06 27 1 0.13 0.16 0.20 -0.03 -0.20 -0.25 0.00 -0.05 -0.06 28 1 -0.27 0.08 0.13 -0.13 0.12 0.06 0.24 -0.20 -0.11 29 1 -0.04 0.04 -0.20 0.06 -0.06 0.04 0.00 0.04 -0.21 30 1 -0.17 0.30 0.05 0.08 0.06 -0.02 0.06 -0.09 -0.05 22 23 24 A A A Frequencies -- 923.7229 926.3463 934.6768 Red. masses -- 1.6879 1.8587 2.0686 Frc consts -- 0.8485 0.9397 1.0647 IR Inten -- 10.7676 8.1522 16.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.03 -0.03 0.11 -0.03 0.07 0.02 2 6 0.01 0.01 -0.03 0.02 -0.01 0.00 0.01 0.01 -0.02 3 6 0.03 -0.05 -0.01 0.00 0.04 -0.04 0.07 -0.06 0.02 4 6 -0.05 0.05 0.04 0.01 -0.10 0.07 -0.02 0.04 0.01 5 6 0.03 0.03 0.03 0.02 0.03 -0.06 -0.02 -0.02 -0.01 6 6 0.04 -0.03 0.00 -0.07 0.11 -0.09 0.01 -0.03 0.00 7 1 -0.06 0.06 -0.06 0.06 0.23 -0.10 -0.04 0.14 -0.07 8 1 0.02 0.22 -0.10 0.10 0.02 0.04 -0.02 0.10 -0.07 9 1 0.00 -0.10 -0.04 0.05 -0.24 -0.10 0.03 0.01 0.03 10 1 -0.02 -0.07 -0.05 0.21 -0.31 0.00 -0.03 -0.01 -0.03 11 6 0.02 -0.02 -0.03 0.03 -0.02 -0.01 0.01 0.01 -0.04 12 6 0.07 -0.03 0.09 0.01 -0.04 0.00 0.01 0.09 -0.05 13 6 -0.08 -0.04 -0.03 -0.05 -0.04 0.03 -0.06 -0.11 0.07 14 6 -0.04 0.00 -0.02 -0.04 0.04 0.03 -0.02 0.00 -0.04 15 6 0.05 0.04 0.08 0.01 0.05 -0.02 0.02 0.15 -0.06 16 6 -0.05 -0.01 -0.07 0.03 0.02 -0.01 -0.04 -0.10 0.08 17 1 -0.15 -0.20 -0.18 -0.01 -0.06 -0.05 0.33 0.19 -0.01 18 1 0.08 0.31 -0.10 0.05 0.00 -0.03 0.06 -0.05 0.00 19 1 -0.03 -0.11 0.07 -0.10 0.06 -0.06 0.11 0.01 0.05 20 1 0.10 0.30 -0.02 0.02 -0.05 -0.01 -0.07 -0.24 0.06 21 1 -0.08 -0.06 -0.07 0.21 -0.29 -0.06 -0.06 0.00 -0.05 22 1 0.07 -0.06 -0.06 -0.36 0.20 0.32 0.06 -0.05 -0.07 23 1 -0.04 0.04 0.12 -0.07 0.03 0.13 0.03 -0.03 -0.09 24 1 0.03 -0.11 -0.09 0.13 -0.21 0.02 0.03 -0.01 0.01 25 1 0.23 -0.17 0.06 -0.03 0.28 -0.01 0.09 -0.12 0.02 26 1 -0.13 0.09 0.00 0.03 0.00 -0.02 -0.15 -0.40 0.06 27 1 -0.13 -0.05 -0.11 0.09 0.08 0.04 0.42 0.27 0.15 28 1 0.03 0.28 -0.06 0.05 -0.03 -0.03 -0.12 -0.05 0.06 29 1 0.08 -0.18 0.26 0.00 -0.06 0.13 0.04 -0.19 0.22 30 1 0.05 0.34 -0.06 0.04 0.00 -0.03 0.01 -0.12 0.03 25 26 27 A A A Frequencies -- 942.1714 946.9201 963.2344 Red. masses -- 2.1024 2.0579 2.0113 Frc consts -- 1.0996 1.0872 1.0995 IR Inten -- 3.3219 6.4901 5.7000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.05 -0.07 -0.09 -0.06 -0.02 0.06 0.02 2 6 0.05 0.05 0.01 0.04 0.07 0.01 0.07 0.06 -0.03 3 6 -0.06 -0.02 0.12 -0.03 -0.01 -0.01 0.03 -0.06 0.05 4 6 0.04 -0.09 -0.08 -0.12 -0.03 -0.01 0.00 -0.03 0.01 5 6 -0.02 -0.03 -0.05 0.10 0.13 0.08 0.00 -0.01 -0.04 6 6 -0.06 0.00 0.04 0.09 -0.04 0.01 -0.05 0.01 -0.01 7 1 0.07 -0.05 0.08 -0.22 -0.17 -0.04 0.04 0.14 -0.03 8 1 0.00 -0.30 0.17 -0.04 0.17 -0.16 0.02 0.00 0.00 9 1 -0.13 0.15 -0.05 -0.09 -0.18 -0.16 -0.03 -0.04 -0.06 10 1 -0.16 0.16 0.00 -0.05 -0.08 -0.08 -0.05 -0.07 -0.05 11 6 0.05 -0.04 0.00 0.03 -0.02 0.01 0.08 -0.10 0.01 12 6 0.06 -0.05 -0.01 -0.02 -0.02 -0.05 -0.07 0.08 0.03 13 6 -0.10 -0.06 0.03 -0.01 0.00 0.04 0.01 0.05 -0.07 14 6 -0.05 0.07 0.06 0.00 0.02 0.03 0.08 -0.10 0.02 15 6 0.04 0.02 -0.04 -0.01 0.00 -0.05 -0.08 0.06 0.01 16 6 0.04 0.04 -0.02 0.07 0.03 0.03 -0.03 0.03 -0.04 17 1 -0.03 -0.10 -0.08 0.02 0.04 0.08 -0.36 0.15 0.40 18 1 0.14 0.06 -0.10 0.02 -0.15 0.02 0.08 -0.05 -0.07 19 1 -0.15 0.18 -0.15 -0.02 0.13 -0.07 0.02 -0.25 0.10 20 1 0.13 -0.03 -0.09 -0.08 -0.15 0.03 0.09 -0.14 -0.06 21 1 -0.18 0.17 0.00 -0.22 -0.03 -0.07 -0.15 -0.02 -0.09 22 1 0.04 -0.02 -0.09 0.10 -0.10 -0.10 -0.05 0.01 0.00 23 1 0.00 -0.04 -0.06 -0.24 0.27 0.41 -0.01 -0.03 0.02 24 1 -0.23 0.12 -0.11 -0.10 -0.20 -0.25 -0.03 -0.07 -0.08 25 1 -0.12 -0.08 0.06 -0.05 0.03 -0.02 0.19 -0.18 0.08 26 1 0.30 0.21 -0.10 0.15 0.06 -0.01 0.07 0.00 -0.06 27 1 0.10 0.05 0.00 0.11 0.06 0.05 -0.30 0.12 0.39 28 1 0.14 -0.03 -0.07 0.00 -0.16 0.02 0.05 -0.06 0.02 29 1 0.02 -0.13 0.29 -0.05 0.07 0.00 -0.04 0.14 0.02 30 1 0.17 0.06 -0.12 0.02 -0.16 -0.01 0.12 -0.07 -0.06 28 29 30 A A A Frequencies -- 1030.1437 1037.1226 1044.0817 Red. masses -- 1.4470 2.0879 1.7877 Frc consts -- 0.9047 1.3232 1.1482 IR Inten -- 2.2040 12.0748 3.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 -0.04 -0.08 -0.03 0.00 -0.03 -0.05 2 6 0.03 0.07 0.02 0.01 0.08 -0.02 -0.05 -0.02 0.03 3 6 0.01 0.00 0.00 0.12 -0.04 0.10 -0.02 0.07 -0.01 4 6 0.00 -0.06 0.05 0.07 -0.09 0.00 0.00 -0.05 0.00 5 6 0.03 0.00 -0.08 -0.09 0.05 -0.05 0.00 0.02 -0.04 6 6 -0.06 0.03 0.04 0.09 0.03 0.02 0.01 0.01 0.05 7 1 0.35 -0.09 0.19 -0.17 -0.09 -0.06 0.00 -0.12 0.05 8 1 0.19 0.03 0.16 -0.17 -0.15 -0.15 0.13 -0.03 0.14 9 1 -0.05 -0.08 -0.13 0.09 -0.01 0.06 -0.04 0.02 -0.05 10 1 -0.16 -0.05 -0.08 -0.03 -0.10 -0.09 -0.08 0.07 -0.01 11 6 0.00 0.03 0.01 -0.03 0.06 -0.01 -0.04 -0.03 0.01 12 6 -0.03 -0.04 -0.04 -0.01 -0.01 0.02 -0.04 0.08 0.05 13 6 0.02 0.01 0.04 -0.01 0.01 -0.01 0.06 -0.04 -0.07 14 6 -0.01 0.01 -0.04 0.04 0.00 -0.01 -0.08 -0.03 0.05 15 6 0.01 -0.02 0.04 -0.03 -0.02 0.01 0.05 0.07 -0.01 16 6 -0.02 0.00 -0.02 -0.10 -0.07 0.02 0.10 -0.01 -0.02 17 1 0.16 0.00 -0.09 0.09 -0.03 -0.11 -0.04 0.07 0.08 18 1 -0.09 -0.03 0.08 0.00 0.07 -0.02 -0.08 0.12 0.01 19 1 0.09 0.04 0.03 0.01 -0.08 0.03 -0.31 -0.41 0.11 20 1 -0.14 0.12 0.10 0.16 -0.01 -0.10 0.13 -0.01 -0.05 21 1 -0.31 0.06 -0.09 -0.19 -0.04 -0.08 -0.03 0.07 0.03 22 1 0.05 0.21 0.06 0.18 0.38 0.15 0.09 0.06 -0.02 23 1 -0.04 0.00 0.05 -0.20 0.35 -0.19 -0.10 0.13 0.00 24 1 -0.01 -0.14 -0.10 0.12 0.02 0.18 -0.03 -0.04 -0.05 25 1 0.35 -0.27 0.09 -0.11 0.31 0.06 0.06 0.16 0.03 26 1 -0.22 -0.10 0.05 0.17 0.04 -0.06 0.09 -0.31 -0.07 27 1 0.01 -0.06 -0.12 -0.08 -0.01 0.05 0.11 0.07 0.02 28 1 -0.12 0.04 0.04 0.06 0.12 -0.04 0.11 0.14 -0.09 29 1 -0.05 0.09 -0.06 -0.04 0.09 0.03 0.20 -0.38 -0.17 30 1 -0.19 -0.11 0.12 -0.10 0.05 0.06 -0.19 0.04 0.15 31 32 33 A A A Frequencies -- 1081.4840 1084.3300 1095.1082 Red. masses -- 1.3065 1.2731 1.3471 Frc consts -- 0.9003 0.8819 0.9518 IR Inten -- 0.8604 0.4434 8.0879 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.03 0.03 0.01 -0.01 0.00 0.00 -0.02 2 6 0.05 0.03 0.01 0.00 0.02 0.02 -0.04 -0.02 0.06 3 6 0.03 -0.06 0.01 0.03 -0.03 -0.02 -0.01 0.03 -0.03 4 6 -0.05 0.01 0.00 -0.01 0.01 0.02 -0.02 0.04 -0.02 5 6 0.03 0.00 0.01 0.02 0.00 -0.02 0.03 -0.03 0.01 6 6 -0.05 -0.04 -0.03 -0.02 -0.01 0.01 -0.01 0.02 -0.01 7 1 0.11 0.05 0.03 0.16 -0.03 0.08 0.58 0.00 0.26 8 1 -0.10 0.08 -0.15 -0.02 0.06 -0.06 -0.12 0.04 -0.14 9 1 -0.11 0.05 -0.07 -0.03 -0.01 -0.04 0.17 -0.25 0.03 10 1 -0.01 -0.01 0.00 -0.04 -0.04 -0.03 0.00 -0.10 -0.05 11 6 0.02 0.01 0.03 -0.02 0.02 0.01 -0.03 0.01 -0.03 12 6 -0.04 -0.01 -0.03 -0.03 0.04 0.04 0.03 0.01 0.04 13 6 0.01 0.00 0.01 0.04 -0.04 -0.02 -0.02 0.00 -0.04 14 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.04 0.01 0.03 15 6 -0.01 0.00 0.01 0.01 0.02 0.00 -0.03 -0.02 -0.05 16 6 -0.01 -0.02 -0.01 -0.06 -0.06 -0.02 0.01 -0.01 0.07 17 1 0.32 0.02 -0.18 -0.20 0.03 0.16 0.03 -0.04 -0.08 18 1 -0.09 0.11 0.05 0.07 -0.17 -0.03 0.08 0.05 -0.08 19 1 -0.07 -0.16 0.06 -0.06 -0.15 0.05 -0.04 0.02 -0.04 20 1 0.18 0.01 -0.11 -0.23 0.02 0.14 0.12 -0.13 -0.10 21 1 0.03 0.02 0.00 -0.08 0.04 -0.02 -0.36 0.00 -0.13 22 1 -0.09 -0.17 -0.07 0.01 0.05 0.02 -0.05 -0.07 -0.02 23 1 0.13 -0.23 0.10 0.07 -0.12 0.04 -0.06 0.08 0.02 24 1 -0.06 -0.07 -0.12 0.04 -0.04 0.02 0.17 0.00 0.18 25 1 -0.22 0.30 -0.04 -0.10 0.18 -0.03 -0.17 -0.12 -0.11 26 1 0.22 0.12 -0.07 0.17 0.54 -0.01 0.10 -0.09 0.00 27 1 -0.16 0.00 0.10 0.45 0.02 -0.28 -0.07 0.02 0.11 28 1 0.06 0.22 -0.07 -0.02 -0.08 0.01 0.13 0.00 -0.05 29 1 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 0.02 0.07 30 1 -0.38 -0.09 0.26 0.17 0.02 -0.11 0.04 0.12 -0.02 34 35 36 A A A Frequencies -- 1098.1308 1109.9786 1135.0235 Red. masses -- 1.6859 1.3209 1.2367 Frc consts -- 1.1978 0.9588 0.9387 IR Inten -- 3.8646 3.0876 2.9255 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.03 0.02 -0.03 0.04 0.04 -0.02 2 6 -0.04 -0.03 0.04 -0.03 0.00 0.03 0.00 0.00 -0.03 3 6 0.06 -0.01 -0.05 0.03 -0.05 -0.02 -0.07 0.01 -0.01 4 6 -0.03 -0.04 0.06 0.00 0.00 0.05 0.01 0.00 0.02 5 6 0.03 0.02 -0.07 0.01 0.02 -0.04 0.00 0.03 0.03 6 6 -0.04 -0.02 0.07 -0.01 -0.02 0.03 -0.01 -0.04 -0.01 7 1 -0.14 -0.09 -0.01 0.04 -0.05 0.04 -0.22 -0.03 -0.08 8 1 0.17 0.12 0.10 -0.08 0.07 -0.13 -0.17 -0.02 -0.16 9 1 -0.21 0.15 -0.17 -0.07 0.03 -0.07 -0.05 0.10 0.02 10 1 -0.14 0.13 0.01 -0.11 -0.10 -0.08 -0.12 -0.41 -0.21 11 6 -0.03 0.04 -0.06 -0.02 -0.02 -0.01 0.00 -0.01 0.01 12 6 0.05 0.00 0.05 0.02 -0.01 -0.04 0.00 0.02 0.03 13 6 -0.04 0.01 -0.04 0.00 0.03 0.03 0.00 -0.02 -0.04 14 6 0.07 0.01 0.03 -0.04 -0.03 -0.01 0.02 0.02 0.02 15 6 -0.08 -0.02 -0.01 0.06 0.02 -0.01 -0.01 -0.02 -0.03 16 6 0.02 -0.03 0.04 -0.02 0.03 0.02 0.02 0.03 0.02 17 1 0.02 -0.08 -0.13 -0.22 0.01 0.17 0.09 0.00 -0.06 18 1 0.17 -0.08 -0.13 -0.14 0.18 0.09 0.06 -0.02 -0.06 19 1 -0.02 0.00 -0.03 0.17 0.32 -0.09 -0.06 -0.02 -0.02 20 1 -0.08 -0.13 0.03 0.20 0.05 -0.10 -0.03 -0.07 0.00 21 1 0.22 0.15 0.15 -0.05 0.10 0.01 0.04 0.07 0.01 22 1 0.10 0.01 -0.06 0.10 0.15 0.04 0.15 0.48 0.23 23 1 0.06 -0.13 0.07 0.07 -0.13 0.05 0.18 -0.28 0.11 24 1 -0.06 -0.14 -0.15 0.09 -0.06 0.07 0.09 -0.01 0.12 25 1 0.04 0.36 0.02 -0.16 0.27 -0.03 0.00 -0.31 -0.03 26 1 -0.07 -0.26 0.02 -0.11 -0.02 0.05 -0.01 -0.02 0.02 27 1 -0.07 0.01 0.09 -0.21 0.00 0.14 0.07 -0.01 -0.04 28 1 0.10 -0.03 -0.02 -0.15 -0.19 0.09 0.09 0.02 -0.04 29 1 -0.15 0.32 0.17 0.17 -0.36 -0.14 0.01 -0.01 0.03 30 1 0.14 0.18 -0.10 0.18 -0.05 -0.14 -0.12 0.04 0.10 37 38 39 A A A Frequencies -- 1142.2257 1154.2842 1166.2469 Red. masses -- 1.4184 1.5134 1.3431 Frc consts -- 1.0903 1.1881 1.0763 IR Inten -- 9.8949 0.4361 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.02 -0.05 0.03 0.02 0.00 0.02 2 6 0.01 0.00 0.02 0.02 0.06 -0.01 0.02 0.02 -0.02 3 6 0.00 -0.02 0.08 0.03 -0.08 -0.01 0.01 0.03 0.03 4 6 0.01 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.05 0.00 5 6 -0.02 0.04 0.01 -0.03 -0.03 0.05 0.01 0.03 -0.04 6 6 0.01 -0.05 -0.05 0.06 0.04 -0.05 -0.02 -0.02 0.00 7 1 0.19 0.05 0.06 0.07 0.03 0.01 0.02 0.01 0.01 8 1 -0.30 -0.06 -0.33 0.19 0.02 0.22 -0.13 -0.01 -0.17 9 1 -0.08 0.11 -0.02 -0.01 0.12 0.10 -0.10 0.06 -0.10 10 1 0.03 -0.08 -0.04 0.18 0.09 0.08 0.01 0.15 0.07 11 6 0.01 0.02 -0.03 -0.02 0.03 -0.02 0.01 0.01 0.02 12 6 -0.01 -0.02 0.02 -0.02 0.00 0.05 -0.02 0.01 0.05 13 6 0.01 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.02 -0.10 14 6 -0.03 -0.01 0.00 -0.01 -0.02 0.04 0.03 0.00 0.04 15 6 0.04 0.00 0.03 0.03 -0.01 -0.04 0.00 -0.01 -0.02 16 6 0.05 0.08 -0.07 0.00 0.04 0.03 -0.04 0.01 0.02 17 1 -0.13 -0.05 0.03 -0.09 -0.06 -0.02 0.00 -0.02 -0.04 18 1 0.06 -0.18 -0.02 0.06 0.00 -0.10 0.07 0.08 -0.12 19 1 -0.07 -0.10 0.04 -0.01 0.13 -0.08 0.12 0.33 -0.14 20 1 -0.21 0.07 0.16 0.00 -0.05 -0.01 -0.08 -0.03 0.05 21 1 -0.15 -0.02 -0.07 -0.28 -0.12 -0.14 0.17 -0.03 0.05 22 1 -0.05 -0.14 -0.07 -0.01 0.16 0.12 -0.06 -0.27 -0.15 23 1 0.02 -0.03 0.00 0.19 -0.25 -0.05 -0.08 0.11 0.01 24 1 0.04 0.04 0.11 -0.35 0.04 -0.39 0.17 -0.05 0.19 25 1 -0.08 0.28 0.08 -0.16 0.07 -0.07 0.21 -0.07 0.09 26 1 -0.28 -0.46 -0.02 -0.17 -0.11 0.07 -0.10 0.11 0.06 27 1 0.09 -0.04 -0.15 0.05 -0.01 -0.04 0.09 0.01 -0.04 28 1 -0.05 0.00 0.02 -0.01 -0.23 0.04 -0.01 -0.35 0.07 29 1 -0.09 0.19 0.03 0.04 -0.05 -0.02 0.12 -0.23 -0.03 30 1 0.04 0.00 -0.02 -0.19 0.06 0.14 -0.35 0.06 0.25 40 41 42 A A A Frequencies -- 1171.9741 1182.2233 1187.2318 Red. masses -- 1.3373 1.4190 1.9698 Frc consts -- 1.0822 1.1685 1.6359 IR Inten -- 2.4323 0.9315 2.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 0.04 0.02 0.00 0.07 -0.01 0.03 2 6 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 0.07 -0.05 3 6 -0.02 0.05 -0.01 0.04 -0.01 0.02 0.04 0.08 0.04 4 6 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.05 -0.04 -0.05 5 6 0.00 0.03 -0.01 0.00 -0.01 0.04 0.02 0.00 0.04 6 6 0.07 0.03 -0.04 -0.04 -0.04 -0.01 -0.04 -0.04 -0.03 7 1 0.13 0.02 0.04 0.03 -0.01 0.02 0.11 -0.03 0.06 8 1 -0.11 0.00 -0.14 0.04 -0.02 0.04 -0.05 -0.02 -0.05 9 1 -0.29 0.43 -0.08 0.11 -0.17 0.06 -0.06 0.01 -0.02 10 1 0.19 0.21 0.12 -0.07 -0.18 -0.08 -0.01 -0.14 -0.03 11 6 -0.02 0.01 -0.01 -0.01 0.05 -0.01 -0.05 0.11 -0.06 12 6 0.01 -0.01 -0.03 0.00 -0.05 -0.04 -0.02 -0.04 0.03 13 6 -0.01 0.01 0.04 -0.03 0.04 0.01 0.03 0.01 0.01 14 6 0.05 0.01 0.00 0.09 -0.02 0.05 -0.08 -0.04 -0.02 15 6 -0.05 -0.01 0.00 -0.06 -0.02 -0.02 0.07 -0.01 -0.03 16 6 0.00 -0.03 0.03 -0.01 0.01 -0.01 -0.05 -0.03 0.11 17 1 -0.05 0.02 0.05 -0.17 -0.03 0.08 -0.26 -0.07 0.07 18 1 -0.12 0.22 0.09 -0.21 0.49 0.10 -0.03 -0.08 0.03 19 1 0.01 -0.06 0.04 -0.01 -0.07 0.03 -0.07 -0.15 0.05 20 1 -0.05 -0.05 0.02 -0.34 -0.11 0.18 0.48 0.00 -0.28 21 1 -0.16 -0.13 -0.10 0.17 0.02 0.05 0.36 -0.06 0.08 22 1 0.01 -0.02 -0.01 -0.03 0.01 0.02 -0.04 -0.05 -0.01 23 1 0.24 -0.34 0.03 -0.10 0.14 -0.01 -0.02 0.02 0.04 24 1 0.07 -0.07 0.08 -0.16 0.05 -0.17 -0.11 -0.06 -0.17 25 1 0.25 -0.08 0.08 -0.02 0.05 0.00 0.18 -0.27 0.04 26 1 0.15 -0.02 -0.04 -0.03 -0.15 -0.03 0.09 -0.13 0.02 27 1 0.04 0.01 0.01 0.21 0.00 -0.12 0.08 -0.01 -0.05 28 1 0.12 0.17 -0.06 0.21 0.10 -0.05 -0.12 -0.08 0.03 29 1 0.07 -0.15 -0.02 0.14 -0.28 -0.02 -0.08 0.18 -0.03 30 1 0.17 -0.03 -0.13 0.01 -0.05 -0.04 0.16 0.00 -0.12 43 44 45 A A A Frequencies -- 1193.2020 1198.5723 1208.9091 Red. masses -- 1.6285 2.1456 1.7300 Frc consts -- 1.3661 1.8161 1.4896 IR Inten -- 0.9995 0.9310 0.0950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.03 -0.01 -0.01 0.02 0.05 0.01 2 6 0.04 0.04 -0.03 0.00 -0.02 0.00 0.01 -0.05 0.02 3 6 0.01 -0.06 0.03 -0.03 0.01 0.01 -0.01 -0.02 -0.05 4 6 -0.02 0.02 0.04 -0.02 0.01 -0.01 0.07 -0.03 0.09 5 6 0.06 -0.05 -0.09 0.03 -0.03 -0.01 -0.09 0.11 -0.01 6 6 -0.02 0.07 0.07 0.01 0.04 0.02 0.02 -0.08 -0.05 7 1 -0.22 0.00 -0.10 -0.07 0.00 -0.03 0.05 0.03 0.02 8 1 -0.11 0.05 -0.12 -0.06 -0.01 -0.06 0.19 0.02 0.22 9 1 0.06 -0.17 -0.10 -0.01 0.01 -0.02 -0.12 0.22 0.00 10 1 0.00 0.39 0.17 0.00 0.05 0.02 0.00 -0.09 -0.07 11 6 0.03 0.03 -0.01 0.01 0.01 0.01 0.02 -0.01 0.01 12 6 -0.01 -0.03 -0.01 0.06 -0.05 -0.05 0.01 -0.02 -0.02 13 6 0.01 0.00 0.02 -0.08 0.17 -0.03 -0.02 0.03 0.01 14 6 -0.01 0.00 0.01 -0.03 -0.17 0.07 0.00 -0.03 0.02 15 6 0.02 -0.05 -0.07 0.08 0.08 0.02 0.00 -0.02 -0.08 16 6 -0.01 0.09 0.04 0.02 -0.05 -0.03 0.00 0.03 0.04 17 1 -0.19 -0.03 0.10 0.22 -0.02 -0.16 0.06 0.00 -0.03 18 1 -0.05 0.01 0.05 -0.12 0.32 -0.01 -0.08 0.13 0.04 19 1 -0.13 -0.21 0.05 -0.09 -0.25 0.10 -0.15 -0.25 0.07 20 1 0.06 -0.08 -0.07 -0.07 0.01 0.10 0.20 -0.12 -0.17 21 1 0.05 0.02 0.06 -0.05 0.02 0.00 -0.16 -0.02 -0.08 22 1 0.01 -0.01 -0.02 0.03 0.08 0.04 -0.04 -0.23 -0.12 23 1 0.05 -0.09 0.01 0.07 -0.11 0.03 -0.14 0.20 -0.04 24 1 0.22 -0.09 0.19 0.12 -0.02 0.14 0.03 0.01 0.09 25 1 -0.33 -0.23 -0.14 -0.07 -0.05 -0.02 -0.04 -0.08 -0.05 26 1 -0.25 -0.08 0.10 0.18 0.04 -0.08 -0.41 0.33 0.25 27 1 0.15 -0.03 -0.14 0.19 0.05 -0.05 0.15 0.01 -0.08 28 1 0.13 0.22 -0.09 -0.19 -0.47 0.18 0.06 0.04 -0.03 29 1 -0.01 0.01 0.01 -0.15 0.32 0.07 -0.05 0.11 0.03 30 1 -0.05 -0.06 0.03 -0.09 0.09 0.02 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1239.2591 1248.2317 1252.0680 Red. masses -- 1.1510 1.5113 1.4579 Frc consts -- 1.0414 1.3874 1.3465 IR Inten -- 0.6649 5.9689 1.3769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.03 0.05 -0.05 -0.02 -0.03 2 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 0.00 3 6 -0.03 0.00 0.02 -0.03 0.00 -0.02 0.04 -0.01 0.03 4 6 0.01 0.01 -0.05 0.04 -0.01 0.05 -0.05 0.02 -0.02 5 6 0.02 -0.04 0.01 -0.02 0.08 -0.03 0.02 -0.05 0.02 6 6 -0.01 0.02 0.02 -0.04 -0.08 -0.03 0.03 0.06 0.01 7 1 -0.03 0.00 -0.02 -0.23 -0.10 0.00 0.09 0.12 -0.07 8 1 -0.20 -0.02 -0.25 -0.01 0.00 0.00 0.07 -0.06 0.19 9 1 0.14 -0.22 0.03 0.16 -0.28 -0.01 -0.21 0.33 -0.02 10 1 0.00 0.08 0.05 0.04 0.39 0.17 -0.03 -0.32 -0.15 11 6 0.00 -0.03 0.01 -0.02 0.01 -0.02 0.03 0.00 -0.01 12 6 -0.03 0.02 0.01 -0.06 0.02 0.04 -0.07 0.02 0.03 13 6 0.01 -0.02 -0.01 0.03 -0.05 -0.02 0.03 -0.07 -0.02 14 6 0.01 0.02 0.00 0.01 0.04 -0.01 0.02 0.07 -0.01 15 6 -0.03 -0.01 -0.02 -0.02 0.00 0.05 -0.04 -0.02 0.04 16 6 0.04 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 -0.03 17 1 0.16 0.01 -0.12 0.09 -0.05 -0.19 0.04 -0.07 -0.19 18 1 -0.08 0.18 0.04 -0.13 0.29 0.06 -0.17 0.35 0.07 19 1 -0.07 -0.11 0.02 0.02 0.00 0.02 -0.02 -0.05 0.03 20 1 0.18 -0.04 -0.14 0.04 0.08 0.00 0.10 0.10 -0.07 21 1 -0.02 0.03 0.02 -0.21 -0.14 -0.18 0.06 0.14 0.13 22 1 0.02 0.10 0.05 -0.01 0.05 0.04 -0.02 -0.10 -0.05 23 1 0.06 -0.08 0.00 0.01 -0.02 0.03 -0.04 0.07 -0.03 24 1 -0.14 0.06 -0.14 0.00 -0.01 -0.02 0.17 -0.12 0.08 25 1 0.38 0.31 0.22 -0.15 -0.17 -0.09 -0.23 -0.07 -0.10 26 1 -0.37 0.24 0.22 0.23 -0.19 -0.13 -0.09 -0.05 0.01 27 1 0.07 0.01 -0.01 0.02 -0.01 0.00 0.07 0.01 0.01 28 1 -0.03 -0.12 0.04 -0.09 -0.27 0.08 -0.11 -0.30 0.09 29 1 -0.03 0.06 0.01 -0.03 0.07 -0.01 -0.04 0.09 0.02 30 1 0.14 -0.04 -0.09 0.24 -0.13 -0.14 0.17 -0.20 -0.07 49 50 51 A A A Frequencies -- 1269.6180 1271.3216 1275.9063 Red. masses -- 1.3942 1.1932 1.3507 Frc consts -- 1.3241 1.1362 1.2955 IR Inten -- 3.1170 27.7359 10.3290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.01 -0.06 0.00 -0.07 0.01 -0.03 2 6 0.00 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.04 -0.01 3 6 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.02 -0.01 4 6 0.04 -0.04 0.05 0.02 -0.01 0.02 0.04 -0.02 0.06 5 6 -0.03 0.03 -0.02 -0.02 0.03 -0.01 -0.04 0.02 -0.02 6 6 0.02 -0.01 0.01 -0.01 -0.03 -0.01 0.04 0.01 0.03 7 1 0.28 0.23 -0.09 0.10 0.44 -0.35 0.19 -0.18 0.24 8 1 0.04 0.22 -0.21 -0.01 0.03 -0.05 -0.03 0.11 -0.15 9 1 0.09 -0.04 0.05 0.13 -0.06 0.07 0.06 -0.06 0.03 10 1 -0.02 -0.02 -0.01 0.02 0.05 0.04 -0.08 -0.05 -0.06 11 6 -0.01 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.05 0.01 12 6 -0.04 0.03 0.03 0.03 -0.02 -0.02 0.00 -0.02 -0.02 13 6 0.02 0.01 -0.02 -0.02 -0.01 0.01 -0.01 -0.03 0.01 14 6 -0.04 -0.02 0.03 0.02 0.01 -0.02 0.02 0.03 -0.02 15 6 0.07 0.02 -0.04 -0.05 -0.02 0.04 -0.03 -0.03 0.03 16 6 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.05 -0.01 17 1 0.16 -0.07 -0.28 -0.14 0.03 0.17 0.21 0.20 0.28 18 1 -0.09 0.01 0.05 0.05 0.00 -0.03 0.09 0.13 -0.05 19 1 0.04 0.03 0.04 -0.01 -0.02 -0.01 -0.06 -0.08 0.00 20 1 -0.21 -0.18 0.15 0.18 0.14 -0.12 0.11 0.20 -0.08 21 1 0.22 0.22 0.27 -0.23 0.44 0.31 0.39 -0.17 -0.02 22 1 0.00 -0.07 -0.04 0.02 0.01 -0.01 -0.01 -0.10 -0.03 23 1 0.00 -0.05 0.04 -0.01 -0.06 0.10 0.06 -0.10 -0.02 24 1 -0.24 0.21 0.01 -0.07 0.03 -0.05 -0.18 0.09 -0.09 25 1 -0.05 -0.13 -0.04 0.04 0.00 0.00 -0.11 -0.09 -0.06 26 1 0.06 0.01 -0.03 0.12 -0.08 -0.06 0.08 -0.10 -0.06 27 1 -0.25 -0.06 -0.04 0.22 0.03 -0.02 0.22 0.04 0.02 28 1 0.13 0.05 -0.08 -0.09 -0.07 0.06 -0.12 -0.13 0.08 29 1 0.00 0.05 0.04 -0.01 -0.02 -0.02 -0.06 0.04 -0.11 30 1 0.22 -0.16 -0.10 -0.16 0.07 0.09 -0.08 0.35 -0.08 52 53 54 A A A Frequencies -- 1279.4784 1284.1272 1285.4664 Red. masses -- 1.1904 1.2240 1.1395 Frc consts -- 1.1481 1.1891 1.1094 IR Inten -- 8.6604 27.9107 30.1770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.03 -0.02 0.02 -0.03 0.00 -0.01 2 6 0.01 -0.04 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.03 0.01 0.03 0.02 0.03 -0.01 0.01 -0.01 4 6 -0.02 -0.08 -0.03 -0.03 -0.01 -0.02 0.02 0.02 0.02 5 6 0.03 -0.02 0.03 0.03 0.00 0.03 -0.02 0.04 0.04 6 6 0.02 0.02 0.00 -0.02 -0.02 -0.03 0.06 -0.02 0.00 7 1 -0.12 -0.05 0.00 0.00 0.12 -0.12 0.10 0.04 0.02 8 1 0.31 0.47 -0.21 0.06 0.02 0.04 -0.13 -0.16 0.04 9 1 -0.17 -0.07 -0.13 -0.17 -0.04 -0.13 -0.20 -0.27 -0.22 10 1 -0.17 0.06 -0.10 0.04 0.08 0.05 -0.29 0.16 -0.16 11 6 0.02 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.05 -0.05 0.01 0.02 0.02 0.00 13 6 0.00 -0.02 0.00 0.03 -0.01 -0.03 0.00 0.03 -0.02 14 6 0.01 0.02 -0.01 0.02 0.00 0.01 0.02 -0.02 0.00 15 6 -0.02 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.00 16 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.04 0.02 0.36 0.23 0.29 -0.10 -0.10 -0.15 18 1 0.00 0.03 0.00 -0.18 -0.02 0.09 -0.13 -0.15 0.07 19 1 0.02 -0.03 0.03 -0.19 0.06 -0.20 -0.12 0.03 -0.14 20 1 0.08 -0.04 -0.04 -0.10 -0.05 0.07 0.01 0.13 -0.02 21 1 -0.11 -0.04 -0.08 -0.11 0.11 0.07 0.11 0.04 0.06 22 1 -0.15 0.01 0.17 0.00 0.09 0.05 -0.23 -0.06 0.23 23 1 0.08 0.03 -0.17 0.02 0.11 -0.14 0.21 -0.01 -0.36 24 1 -0.26 0.43 0.30 0.04 0.00 0.07 0.05 -0.15 -0.15 25 1 -0.05 -0.02 -0.03 -0.10 -0.06 -0.04 -0.01 -0.03 -0.01 26 1 -0.02 0.02 0.01 -0.12 0.05 0.05 0.01 0.01 -0.01 27 1 0.00 -0.02 -0.06 -0.14 -0.01 0.05 0.11 0.05 0.09 28 1 -0.02 -0.07 0.01 -0.16 0.13 0.12 -0.14 0.13 0.09 29 1 -0.01 0.01 0.00 0.05 0.00 0.15 0.08 -0.06 0.19 30 1 -0.07 -0.08 0.08 0.05 0.47 -0.22 0.02 -0.19 0.06 55 56 57 A A A Frequencies -- 1286.7995 1290.0744 1293.9993 Red. masses -- 1.1198 1.1321 1.1348 Frc consts -- 1.0925 1.1102 1.1196 IR Inten -- 15.9100 10.1906 15.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 4 6 -0.01 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.01 5 6 0.01 0.01 0.04 -0.01 0.01 0.00 0.01 0.01 0.04 6 6 0.00 -0.02 -0.02 0.03 0.00 0.01 -0.06 0.01 0.01 7 1 0.04 0.09 -0.07 0.00 0.01 -0.01 0.03 -0.01 0.02 8 1 -0.03 -0.09 0.07 -0.07 -0.11 0.05 0.02 0.04 -0.02 9 1 -0.20 -0.13 -0.18 0.00 -0.03 -0.01 -0.24 -0.20 -0.22 10 1 -0.08 0.10 -0.02 -0.19 0.05 -0.12 0.39 -0.19 0.23 11 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 12 6 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.02 0.01 -0.01 13 6 -0.02 -0.01 0.05 0.02 -0.02 -0.03 0.00 0.02 -0.02 14 6 -0.04 0.01 0.01 -0.04 0.04 -0.02 -0.02 0.01 -0.01 15 6 0.02 -0.01 -0.03 -0.01 0.03 0.04 -0.01 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 17 1 0.09 0.04 0.03 0.01 0.09 0.19 -0.01 -0.01 -0.03 18 1 0.38 0.22 -0.20 -0.23 -0.05 0.11 -0.16 -0.11 0.08 19 1 0.20 -0.06 0.23 0.28 -0.03 0.26 0.14 -0.03 0.14 20 1 -0.10 0.07 0.04 0.12 -0.37 0.00 0.05 0.10 -0.05 21 1 -0.03 0.08 0.07 0.00 0.02 0.01 0.02 -0.01 0.01 22 1 -0.08 0.04 0.11 -0.15 -0.08 0.12 0.36 0.12 -0.30 23 1 0.09 0.08 -0.25 0.04 -0.03 -0.03 0.12 0.10 -0.33 24 1 0.08 -0.08 -0.01 0.06 -0.10 -0.07 -0.03 0.04 0.02 25 1 0.00 0.00 0.00 0.06 0.04 0.03 0.02 0.02 0.00 26 1 -0.05 0.02 0.02 0.06 -0.04 -0.02 0.07 -0.05 -0.04 27 1 -0.03 0.03 0.12 -0.16 -0.14 -0.35 0.13 0.02 0.00 28 1 0.25 -0.13 -0.17 0.24 -0.26 -0.18 0.13 -0.11 -0.10 29 1 -0.14 0.05 -0.47 0.04 0.04 0.26 0.05 0.00 0.21 30 1 0.03 0.08 -0.05 -0.09 0.17 -0.01 -0.02 -0.03 0.03 58 59 60 A A A Frequencies -- 1295.6134 1300.3883 1311.6238 Red. masses -- 1.3070 1.4574 1.5917 Frc consts -- 1.2927 1.4520 1.6133 IR Inten -- 22.8435 8.1687 3.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 -0.05 0.02 3 6 -0.02 -0.04 -0.02 0.05 0.09 0.05 -0.04 0.01 -0.02 4 6 -0.01 0.01 -0.02 -0.01 -0.04 0.00 0.04 0.00 0.03 5 6 0.01 -0.03 -0.01 -0.01 0.02 -0.02 -0.04 0.02 -0.01 6 6 0.02 0.01 -0.01 0.00 -0.02 0.00 0.01 0.09 0.06 7 1 -0.07 0.00 -0.03 0.06 -0.01 0.04 -0.20 -0.04 -0.06 8 1 0.10 0.06 0.04 -0.08 -0.01 -0.08 -0.10 -0.05 -0.07 9 1 0.06 0.14 0.09 0.12 0.00 0.07 0.01 -0.20 -0.04 10 1 -0.16 0.05 -0.11 0.01 0.09 0.04 0.00 -0.31 -0.09 11 6 0.00 -0.02 0.00 -0.01 0.04 0.00 0.02 0.09 -0.03 12 6 -0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.03 0.01 -0.03 0.00 0.02 -0.01 0.04 -0.09 -0.01 14 6 -0.05 -0.02 0.02 -0.02 0.04 -0.01 -0.03 0.00 0.03 15 6 0.02 -0.07 -0.05 -0.01 -0.01 -0.02 0.06 0.00 -0.05 16 6 -0.05 0.06 0.04 0.07 -0.10 -0.06 0.00 -0.06 0.02 17 1 0.13 0.04 0.01 -0.09 -0.01 0.05 -0.20 0.03 0.20 18 1 -0.21 -0.06 0.11 -0.13 -0.15 0.06 -0.09 0.29 0.05 19 1 0.15 0.05 0.11 0.16 -0.08 0.22 -0.08 0.10 -0.11 20 1 -0.09 0.46 -0.03 -0.14 0.28 0.02 -0.20 0.06 0.11 21 1 -0.08 0.00 -0.03 0.06 -0.01 0.01 -0.14 0.00 -0.06 22 1 -0.17 -0.06 0.13 0.04 0.07 0.03 0.01 -0.30 -0.24 23 1 -0.09 0.03 0.12 0.00 -0.11 0.14 0.17 -0.15 -0.14 24 1 0.05 0.07 0.13 -0.10 -0.04 -0.15 -0.06 -0.01 -0.10 25 1 0.19 0.15 0.09 -0.29 -0.22 -0.14 0.10 -0.01 0.04 26 1 0.14 -0.11 -0.08 -0.31 0.20 0.15 0.06 0.04 -0.01 27 1 0.26 0.13 0.33 -0.06 0.11 0.39 -0.19 0.03 0.22 28 1 0.22 0.00 -0.16 0.18 -0.18 -0.14 -0.01 0.10 0.02 29 1 0.02 0.08 0.20 0.08 -0.07 0.18 -0.15 0.28 0.00 30 1 0.05 0.08 -0.08 -0.06 0.01 0.04 -0.12 0.04 0.05 61 62 63 A A A Frequencies -- 1321.2642 1326.6050 1335.0334 Red. masses -- 1.5704 1.5868 1.4973 Frc consts -- 1.6152 1.6453 1.5723 IR Inten -- 16.8614 9.6789 14.5137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.07 -0.03 0.02 -0.02 -0.01 -0.01 2 6 -0.01 0.03 0.00 0.01 0.05 -0.02 0.01 0.01 0.00 3 6 -0.03 -0.05 -0.01 -0.05 -0.05 -0.02 0.03 -0.01 0.03 4 6 -0.01 0.02 -0.02 0.03 0.01 0.03 -0.07 -0.04 -0.12 5 6 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.06 0.12 0.01 6 6 -0.01 -0.07 -0.04 0.00 0.06 0.02 0.02 0.00 0.02 7 1 0.21 0.03 0.08 -0.16 -0.01 -0.09 0.04 0.00 0.02 8 1 0.08 -0.01 0.10 -0.04 0.02 -0.06 0.32 -0.03 0.35 9 1 0.00 0.05 0.01 -0.05 0.02 -0.02 0.23 -0.37 0.05 10 1 0.04 0.21 0.10 -0.05 -0.19 -0.10 0.01 -0.08 -0.01 11 6 0.00 0.00 0.01 -0.04 0.03 -0.02 0.00 0.00 0.00 12 6 0.07 0.03 -0.05 -0.02 -0.03 0.02 -0.02 -0.01 0.01 13 6 -0.01 -0.07 0.00 -0.05 0.08 0.02 -0.01 0.02 0.00 14 6 0.03 0.10 -0.01 0.05 0.09 -0.04 0.01 0.01 -0.01 15 6 0.08 -0.03 -0.05 0.03 -0.03 -0.02 0.00 -0.01 0.00 16 6 -0.03 0.00 0.03 0.02 -0.02 0.02 -0.01 0.01 0.00 17 1 -0.26 -0.01 0.12 0.08 -0.03 -0.06 0.07 0.00 -0.03 18 1 -0.09 0.14 0.04 0.10 -0.31 -0.05 0.03 -0.07 -0.01 19 1 -0.24 -0.29 0.04 -0.16 -0.41 0.17 -0.01 -0.05 0.03 20 1 -0.20 0.01 0.12 -0.08 0.03 0.05 0.01 -0.01 -0.01 21 1 0.18 0.00 0.06 -0.12 0.01 -0.02 0.07 0.01 0.03 22 1 0.06 0.25 0.14 -0.10 -0.25 -0.10 0.05 -0.12 -0.11 23 1 -0.07 0.09 0.04 -0.01 0.05 -0.08 0.30 -0.45 0.09 24 1 0.11 0.02 0.14 -0.02 0.04 0.02 0.23 0.03 0.32 25 1 0.14 0.11 0.08 0.06 -0.01 0.03 0.06 0.10 0.05 26 1 0.07 0.01 -0.02 0.04 -0.04 -0.01 -0.05 -0.01 0.02 27 1 -0.29 -0.03 0.15 -0.18 -0.02 0.12 -0.01 -0.01 -0.01 28 1 -0.15 -0.22 0.12 -0.13 -0.31 0.09 -0.01 -0.03 0.00 29 1 -0.07 0.14 0.13 0.20 -0.40 -0.01 0.05 -0.09 -0.02 30 1 -0.17 -0.07 0.15 0.08 0.05 -0.07 0.04 0.01 -0.03 64 65 66 A A A Frequencies -- 1344.2681 1389.0756 1892.2340 Red. masses -- 3.7230 4.7566 11.4638 Frc consts -- 3.9639 5.4076 24.1840 IR Inten -- 5.8443 10.3140 2.5959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.23 -0.13 0.08 -0.11 0.07 -0.03 2 6 -0.07 -0.16 0.04 -0.19 0.19 -0.10 0.66 -0.12 0.06 3 6 0.21 0.20 0.02 0.05 -0.01 0.04 0.03 0.07 -0.01 4 6 -0.04 -0.04 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.00 5 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.03 0.02 -0.01 0.06 0.01 -0.01 0.00 0.00 7 1 -0.18 -0.02 -0.05 -0.14 -0.04 -0.10 -0.04 0.03 -0.09 8 1 -0.15 -0.09 -0.07 0.06 0.01 0.05 -0.01 0.00 -0.01 9 1 0.05 -0.03 0.03 0.02 -0.03 0.01 0.00 0.00 0.00 10 1 -0.03 -0.05 -0.04 -0.07 -0.18 -0.11 0.00 0.01 0.01 11 6 0.06 -0.14 0.04 -0.19 -0.19 0.09 -0.66 -0.14 0.05 12 6 0.02 0.03 -0.02 0.21 0.14 -0.10 0.11 0.08 -0.03 13 6 -0.02 0.01 0.01 0.00 -0.07 -0.01 0.01 -0.01 -0.01 14 6 0.03 0.05 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 15 6 0.10 -0.06 -0.06 -0.03 0.01 0.02 0.00 -0.01 0.00 16 6 -0.22 0.16 0.04 0.06 0.00 -0.05 -0.03 0.06 -0.01 17 1 0.14 0.02 -0.09 -0.16 0.05 0.06 0.02 0.02 0.02 18 1 0.02 -0.02 -0.01 -0.09 0.16 0.04 0.00 0.01 0.00 19 1 -0.19 -0.29 0.05 0.03 0.08 -0.03 0.00 0.00 0.00 20 1 -0.16 -0.04 0.12 0.04 0.00 -0.03 0.00 0.00 0.00 21 1 -0.28 0.01 -0.09 -0.13 -0.03 -0.01 -0.02 0.03 0.03 22 1 -0.02 -0.05 -0.02 -0.18 -0.37 -0.11 0.00 0.04 -0.01 23 1 0.06 -0.14 0.06 0.04 -0.06 0.00 0.00 0.00 0.00 24 1 -0.17 -0.18 -0.42 0.02 0.00 0.04 -0.01 -0.01 -0.02 25 1 -0.05 -0.07 -0.09 -0.16 -0.08 -0.08 0.05 -0.03 -0.03 26 1 0.11 -0.03 -0.10 -0.17 0.07 0.08 -0.05 -0.04 -0.04 27 1 -0.08 -0.09 -0.13 0.05 0.01 -0.03 0.02 -0.01 -0.02 28 1 -0.11 -0.16 0.09 0.02 0.04 -0.01 0.00 0.00 0.00 29 1 0.01 -0.03 0.03 -0.15 0.35 0.19 0.01 0.04 0.02 30 1 0.01 -0.05 0.02 -0.09 -0.05 0.13 0.05 0.06 -0.11 67 68 69 A A A Frequencies -- 2660.5619 2665.8871 2666.6808 Red. masses -- 1.0791 1.0786 1.0791 Frc consts -- 4.5004 4.5163 4.5210 IR Inten -- 3.7677 1.6199 17.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.00 -0.04 -0.01 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 -0.04 0.00 0.00 0.00 -0.02 0.00 0.01 5 6 -0.03 -0.02 0.01 0.01 0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 0.01 -0.02 7 1 0.02 -0.03 -0.04 -0.13 0.26 0.29 0.10 -0.21 -0.22 8 1 -0.33 0.34 0.29 -0.03 0.03 0.03 0.11 -0.11 -0.10 9 1 0.21 0.10 -0.31 -0.07 -0.03 0.11 -0.04 -0.02 0.06 10 1 -0.08 -0.03 0.11 0.22 0.09 -0.30 -0.14 -0.06 0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 14 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.03 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.03 0.11 -0.05 -0.05 0.16 -0.07 18 1 0.02 0.00 0.04 0.11 0.00 0.22 0.17 0.01 0.35 19 1 0.05 -0.04 -0.06 0.13 -0.11 -0.14 0.16 -0.14 -0.17 20 1 0.13 0.04 0.23 0.13 0.04 0.21 0.09 0.03 0.15 21 1 0.01 0.04 -0.05 -0.10 -0.28 0.32 0.08 0.22 -0.25 22 1 0.06 -0.04 0.05 -0.21 0.15 -0.19 0.15 -0.10 0.13 23 1 0.23 0.17 0.14 -0.06 -0.04 -0.04 -0.06 -0.05 -0.04 24 1 -0.29 -0.34 0.23 0.00 -0.01 0.00 0.11 0.13 -0.09 25 1 0.04 0.02 -0.10 0.00 0.00 -0.01 -0.02 -0.01 0.04 26 1 -0.02 0.01 -0.03 -0.02 0.01 -0.04 -0.01 0.00 -0.03 27 1 0.03 -0.16 0.04 0.03 -0.17 0.05 0.02 -0.12 0.03 28 1 -0.07 0.00 -0.10 -0.17 0.00 -0.23 -0.20 0.00 -0.27 29 1 0.03 0.01 -0.01 0.16 0.09 -0.04 0.27 0.15 -0.07 30 1 -0.01 0.00 -0.01 -0.09 -0.05 -0.12 -0.14 -0.07 -0.19 70 71 72 A A A Frequencies -- 2669.9732 2677.9418 2679.4944 Red. masses -- 1.0809 1.0861 1.0864 Frc consts -- 4.5397 4.5892 4.5956 IR Inten -- 15.2529 10.6583 10.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.02 5 6 -0.02 -0.01 0.00 0.03 0.02 -0.01 0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 7 1 -0.03 0.06 0.06 0.06 -0.11 -0.12 0.08 -0.16 -0.18 8 1 -0.04 0.04 0.03 -0.13 0.13 0.11 -0.20 0.21 0.18 9 1 0.09 0.04 -0.14 -0.17 -0.08 0.25 -0.19 -0.09 0.29 10 1 0.00 0.00 0.00 0.07 0.03 -0.09 0.13 0.06 -0.18 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.03 0.02 -0.01 0.03 -0.01 0.01 -0.02 13 6 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 0.01 0.02 15 6 0.03 -0.02 0.04 -0.01 0.01 -0.02 0.01 -0.02 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 0.27 -0.12 -0.08 0.29 -0.13 0.05 -0.18 0.08 18 1 0.15 0.00 0.29 -0.03 0.00 -0.06 0.04 0.00 0.09 19 1 -0.09 0.08 0.10 -0.23 0.20 0.26 0.12 -0.10 -0.13 20 1 -0.26 -0.07 -0.42 0.14 0.04 0.22 -0.14 -0.04 -0.22 21 1 -0.02 -0.06 0.07 0.04 0.10 -0.12 0.05 0.15 -0.17 22 1 -0.01 0.01 -0.01 -0.05 0.04 -0.05 -0.13 0.09 -0.11 23 1 0.11 0.08 0.07 -0.22 -0.16 -0.13 -0.25 -0.18 -0.15 24 1 -0.07 -0.08 0.06 -0.07 -0.08 0.06 -0.16 -0.19 0.13 25 1 0.01 0.00 -0.03 0.02 0.01 -0.04 0.04 0.02 -0.09 26 1 0.04 -0.02 0.10 -0.03 0.01 -0.06 0.03 -0.01 0.08 27 1 -0.07 0.37 -0.10 0.05 -0.23 0.07 -0.05 0.26 -0.07 28 1 0.11 0.00 0.15 0.22 0.00 0.29 -0.11 0.00 -0.14 29 1 0.26 0.14 -0.07 -0.04 -0.02 0.01 0.08 0.04 -0.02 30 1 -0.21 -0.11 -0.29 -0.20 -0.11 -0.28 0.12 0.07 0.17 73 74 75 A A A Frequencies -- 2685.6283 2686.0461 2718.1276 Red. masses -- 1.0892 1.0894 1.0679 Frc consts -- 4.6287 4.6310 4.6487 IR Inten -- 42.6730 87.6507 20.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.05 4 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 5 6 0.02 0.01 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.03 0.00 -0.02 0.05 0.00 0.00 0.00 7 1 -0.06 0.11 0.12 0.10 -0.21 -0.23 0.00 0.00 0.00 8 1 -0.07 0.07 0.06 0.09 -0.09 -0.08 -0.06 0.07 0.05 9 1 -0.08 -0.03 0.12 0.12 0.05 -0.18 0.00 0.00 0.00 10 1 -0.14 -0.05 0.18 0.23 0.09 -0.30 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 13 6 0.04 0.02 0.02 0.03 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.00 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 17 1 -0.08 0.29 -0.13 -0.06 0.19 -0.08 0.00 0.00 0.00 18 1 -0.14 0.00 -0.31 -0.09 0.00 -0.19 0.00 0.00 0.00 19 1 0.19 -0.17 -0.22 0.11 -0.09 -0.12 0.01 -0.01 -0.02 20 1 -0.07 -0.02 -0.11 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 21 1 -0.03 -0.09 0.10 0.06 0.17 -0.19 0.00 -0.01 0.01 22 1 0.18 -0.13 0.16 -0.31 0.21 -0.27 0.01 -0.01 0.01 23 1 -0.15 -0.11 -0.08 0.24 0.17 0.14 -0.03 -0.02 -0.02 24 1 -0.05 -0.06 0.04 0.05 0.06 -0.04 -0.06 -0.07 0.05 25 1 0.02 0.01 -0.05 -0.02 -0.01 0.05 -0.30 -0.12 0.76 26 1 0.03 -0.01 0.06 0.01 0.00 0.02 -0.19 0.08 -0.47 27 1 -0.03 0.15 -0.05 -0.01 0.04 -0.01 -0.03 0.13 -0.04 28 1 -0.15 0.00 -0.19 -0.08 0.00 -0.10 0.00 0.00 0.00 29 1 -0.37 -0.20 0.09 -0.24 -0.13 0.06 -0.01 0.00 0.00 30 1 -0.17 -0.10 -0.24 -0.11 -0.06 -0.16 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 2726.9653 2737.9805 2741.1929 Red. masses -- 1.0677 1.0488 1.0442 Frc consts -- 4.6778 4.6322 4.6231 IR Inten -- 62.2862 54.7749 39.1591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 7 1 0.01 -0.01 -0.02 -0.02 0.04 0.05 0.01 -0.02 -0.02 8 1 -0.04 0.04 0.04 -0.34 0.31 0.30 -0.03 0.02 0.02 9 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.24 -0.12 0.32 10 1 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.11 0.06 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 15 6 0.00 0.01 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 16 6 -0.02 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.01 -0.03 0.02 -0.01 0.03 -0.01 -0.02 0.05 -0.02 18 1 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.17 -0.02 -0.29 19 1 -0.03 0.03 0.04 -0.03 0.03 0.04 0.18 -0.17 -0.23 20 1 -0.01 0.01 0.00 0.14 0.02 0.24 -0.03 0.00 -0.04 21 1 -0.01 -0.02 0.02 0.02 0.04 -0.05 -0.01 -0.01 0.02 22 1 0.02 -0.01 0.02 -0.03 0.02 -0.03 0.18 -0.14 0.18 23 1 -0.01 -0.01 -0.01 0.07 0.05 0.04 0.35 0.25 0.17 24 1 -0.03 -0.03 0.02 0.40 0.41 -0.32 0.00 0.00 0.00 25 1 -0.20 -0.08 0.48 0.00 0.00 0.01 -0.01 0.00 0.02 26 1 0.31 -0.13 0.74 0.03 -0.01 0.07 0.00 0.00 0.00 27 1 0.04 -0.18 0.06 -0.08 0.36 -0.12 0.02 -0.09 0.03 28 1 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.15 0.01 0.23 29 1 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.34 0.18 -0.06 30 1 -0.01 0.00 -0.01 0.01 0.01 0.02 0.01 0.00 0.01 79 80 81 A A A Frequencies -- 2741.7136 2742.9377 2743.8549 Red. masses -- 1.0456 1.0462 1.0483 Frc consts -- 4.6307 4.6378 4.6499 IR Inten -- 23.5011 3.8924 33.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 7 1 -0.05 0.09 0.11 -0.17 0.30 0.38 0.13 -0.22 -0.28 8 1 0.03 -0.02 -0.02 -0.06 0.05 0.05 -0.14 0.13 0.12 9 1 -0.24 -0.12 0.31 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.09 0.05 -0.15 -0.06 -0.03 0.10 0.03 0.02 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.03 14 6 0.03 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.01 -0.04 0.02 0.08 -0.23 0.12 0.03 -0.10 0.05 18 1 0.17 0.02 0.29 0.06 0.00 0.11 0.20 0.02 0.35 19 1 -0.19 0.18 0.24 0.15 -0.14 -0.19 0.13 -0.12 -0.17 20 1 0.01 0.00 0.01 -0.09 -0.01 -0.15 -0.12 -0.02 -0.19 21 1 0.04 0.10 -0.13 0.13 0.31 -0.40 -0.10 -0.23 0.30 22 1 0.15 -0.11 0.15 -0.11 0.08 -0.11 0.07 -0.05 0.07 23 1 0.33 0.24 0.16 0.00 0.00 0.00 0.03 0.02 0.01 24 1 -0.05 -0.05 0.04 0.05 0.05 -0.04 0.14 0.15 -0.12 25 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 26 1 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.03 0.01 -0.07 27 1 -0.01 0.06 -0.02 0.05 -0.22 0.08 0.06 -0.25 0.09 28 1 -0.16 -0.01 -0.25 0.15 0.01 0.23 0.15 0.01 0.23 29 1 -0.34 -0.18 0.06 -0.10 -0.05 0.02 -0.33 -0.17 0.06 30 1 0.00 0.00 0.00 -0.13 -0.05 -0.18 -0.03 -0.01 -0.04 82 83 84 A A A Frequencies -- 2745.7518 2746.3596 2746.9182 Red. masses -- 1.0496 1.0539 1.0549 Frc consts -- 4.6623 4.6835 4.6900 IR Inten -- 15.1308 28.2877 36.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 6 6 -0.02 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.00 0.00 7 1 0.02 -0.04 -0.05 0.06 -0.10 -0.12 0.02 -0.03 -0.04 8 1 0.12 -0.10 -0.10 0.02 -0.02 -0.02 -0.11 0.10 0.09 9 1 0.06 0.03 -0.08 -0.20 -0.10 0.27 0.06 0.03 -0.09 10 1 0.12 0.06 -0.19 -0.30 -0.15 0.45 0.09 0.05 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.04 0.01 0.00 0.02 0.01 0.01 0.03 0.01 13 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 15 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.14 -0.42 0.21 0.08 -0.24 0.12 0.11 -0.32 0.16 18 1 0.02 0.00 0.03 -0.03 0.00 -0.06 -0.14 -0.01 -0.26 19 1 0.06 -0.06 -0.09 -0.03 0.02 0.04 -0.15 0.14 0.21 20 1 0.21 0.03 0.34 0.02 0.00 0.03 -0.17 -0.03 -0.28 21 1 -0.01 -0.03 0.04 -0.06 -0.14 0.18 -0.01 -0.02 0.03 22 1 0.14 -0.11 0.14 -0.30 0.23 -0.31 0.10 -0.08 0.10 23 1 -0.06 -0.04 -0.03 0.20 0.14 0.09 -0.05 -0.04 -0.02 24 1 -0.09 -0.09 0.07 -0.05 -0.05 0.04 0.11 0.12 -0.09 25 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 26 1 0.03 -0.01 0.07 0.00 0.00 0.00 -0.04 0.02 -0.11 27 1 -0.09 0.38 -0.13 -0.01 0.05 -0.02 0.06 -0.26 0.09 28 1 0.10 0.01 0.15 -0.03 0.00 -0.05 -0.22 -0.01 -0.32 29 1 -0.05 -0.02 0.01 0.03 0.02 0.00 0.17 0.09 -0.03 30 1 -0.24 -0.10 -0.34 -0.15 -0.06 -0.20 -0.21 -0.09 -0.30 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1029.756532555.697853021.30683 X 1.00000 -0.00007 0.00000 Y 0.00007 0.99998 -0.00580 Z 0.00000 0.00580 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08411 0.03389 0.02867 Rotational constants (GHZ): 1.75259 0.70616 0.59734 Zero-point vibrational energy 671783.0 (Joules/Mol) 160.56000 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.39 123.16 159.78 264.74 320.66 (Kelvin) 345.34 381.01 534.42 569.04 606.80 657.45 680.22 702.55 794.76 897.35 1002.37 1126.12 1146.12 1200.04 1222.74 1270.51 1329.03 1332.80 1344.79 1355.57 1362.41 1385.88 1482.15 1492.19 1502.20 1556.01 1560.11 1575.61 1579.96 1597.01 1633.04 1643.41 1660.76 1677.97 1686.21 1700.95 1708.16 1716.75 1724.48 1739.35 1783.02 1795.92 1801.44 1826.69 1829.15 1835.74 1840.88 1847.57 1849.50 1851.42 1856.13 1861.77 1864.10 1870.97 1887.13 1901.00 1908.69 1920.81 1934.10 1998.57 2722.50 3827.95 3835.61 3836.75 3841.49 3852.96 3855.19 3864.02 3864.62 3910.77 3923.49 3939.34 3943.96 3944.71 3946.47 3947.79 3950.52 3951.39 3952.20 Zero-point correction= 0.255869 (Hartree/Particle) Thermal correction to Energy= 0.266503 Thermal correction to Enthalpy= 0.267447 Thermal correction to Gibbs Free Energy= 0.219499 Sum of electronic and zero-point Energies= 0.264239 Sum of electronic and thermal Energies= 0.274873 Sum of electronic and thermal Enthalpies= 0.275817 Sum of electronic and thermal Free Energies= 0.227870 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.233 43.792 100.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.454 Vibrational 165.456 37.831 29.302 Vibration 1 0.595 1.979 5.006 Vibration 2 0.601 1.959 3.758 Vibration 3 0.607 1.940 3.250 Vibration 4 0.631 1.862 2.287 Vibration 5 0.649 1.806 1.936 Vibration 6 0.657 1.779 1.803 Vibration 7 0.671 1.737 1.630 Vibration 8 0.743 1.531 1.074 Vibration 9 0.762 1.480 0.979 Vibration 10 0.784 1.423 0.886 Vibration 11 0.815 1.346 0.775 Vibration 12 0.830 1.310 0.730 Vibration 13 0.844 1.276 0.688 Vibration 14 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.109034-100 -100.962438 -232.474605 Total V=0 0.535449D+17 16.728718 38.519297 Vib (Bot) 0.133107-114 -114.875798 -264.511300 Vib (Bot) 1 0.455045D+01 0.658054 1.515225 Vib (Bot) 2 0.240372D+01 0.380884 0.877018 Vib (Bot) 3 0.184386D+01 0.265728 0.611862 Vib (Bot) 4 0.109003D+01 0.037437 0.086202 Vib (Bot) 5 0.886448D+00 -0.052347 -0.120532 Vib (Bot) 6 0.816915D+00 -0.087823 -0.202220 Vib (Bot) 7 0.731704D+00 -0.135665 -0.312380 Vib (Bot) 8 0.489657D+00 -0.310108 -0.714051 Vib (Bot) 9 0.452140D+00 -0.344727 -0.793763 Vib (Bot) 10 0.415783D+00 -0.381133 -0.877591 Vib (Bot) 11 0.373165D+00 -0.428100 -0.985736 Vib (Bot) 12 0.355940D+00 -0.448623 -1.032993 Vib (Bot) 13 0.340062D+00 -0.468443 -1.078629 Vib (Bot) 14 0.283449D+00 -0.547525 -1.260724 Vib (V=0) 0.653670D+03 2.815358 6.482602 Vib (V=0) 1 0.507783D+01 0.705679 1.624885 Vib (V=0) 2 0.295517D+01 0.470583 1.083557 Vib (V=0) 3 0.241045D+01 0.382098 0.879814 Vib (V=0) 4 0.169923D+01 0.230253 0.530176 Vib (V=0) 5 0.151774D+01 0.181197 0.417221 Vib (V=0) 6 0.145778D+01 0.163693 0.376917 Vib (V=0) 7 0.138622D+01 0.141833 0.326582 Vib (V=0) 8 0.119983D+01 0.079120 0.182181 Vib (V=0) 9 0.117411D+01 0.069711 0.160515 Vib (V=0) 10 0.115029D+01 0.060807 0.140013 Vib (V=0) 11 0.112390D+01 0.050728 0.116805 Vib (V=0) 12 0.111375D+01 0.046789 0.107736 Vib (V=0) 13 0.110468D+01 0.043238 0.099559 Vib (V=0) 14 0.107475D+01 0.031309 0.072093 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.100941D+07 6.004066 13.824873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009103 -0.000000633 -0.000019638 2 6 -0.000011538 -0.000036612 0.000017054 3 6 0.000047503 0.000052312 -0.000008455 4 6 -0.000009499 -0.000027439 -0.000025810 5 6 -0.000022209 -0.000008349 0.000002434 6 6 0.000009926 0.000007993 -0.000000035 7 1 -0.000000268 0.000003678 0.000012539 8 1 0.000013542 0.000026115 0.000013080 9 1 0.000006932 -0.000001786 0.000007531 10 1 -0.000000445 -0.000003624 0.000002984 11 6 0.000006825 -0.000003467 -0.000001711 12 6 0.000014257 0.000034997 -0.000001817 13 6 0.000000847 -0.000045108 -0.000003908 14 6 0.000009161 0.000026212 -0.000003379 15 6 -0.000013241 0.000013674 0.000008085 16 6 -0.000055783 -0.000004072 0.000021534 17 1 -0.000005578 -0.000014380 0.000007484 18 1 -0.000001043 0.000001368 0.000006807 19 1 0.000002422 -0.000004260 -0.000003719 20 1 0.000008636 -0.000004585 -0.000013990 21 1 0.000002111 -0.000008133 0.000006923 22 1 -0.000000991 -0.000001599 0.000000483 23 1 0.000003815 -0.000000856 -0.000004255 24 1 0.000000278 0.000004405 0.000001735 25 1 -0.000005175 -0.000004516 -0.000005850 26 1 0.000014637 -0.000002006 -0.000016812 27 1 -0.000002308 -0.000000158 -0.000000062 28 1 0.000003067 -0.000001930 -0.000001599 29 1 -0.000005708 0.000005829 0.000003438 30 1 -0.000001068 -0.000003069 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055783 RMS 0.000015190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031795 RMS 0.000005666 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 --- 0.00037 0.00138 0.00239 0.00342 0.00377 Eigenvalues --- 0.00701 0.00946 0.01858 0.02038 0.02210 Eigenvalues --- 0.02252 0.02423 0.02447 0.02554 0.02806 Eigenvalues --- 0.02999 0.03027 0.03055 0.03085 0.03109 Eigenvalues --- 0.03115 0.03282 0.03569 0.03661 0.04245 Eigenvalues --- 0.04314 0.04446 0.04978 0.05057 0.05353 Eigenvalues --- 0.05675 0.06155 0.06450 0.06532 0.06707 Eigenvalues --- 0.06756 0.07030 0.07045 0.07156 0.07195 Eigenvalues --- 0.07329 0.07634 0.08769 0.09156 0.09296 Eigenvalues --- 0.09567 0.10086 0.11873 0.12987 0.13883 Eigenvalues --- 0.15139 0.15864 0.16330 0.21086 0.23588 Eigenvalues --- 0.24174 0.24203 0.24799 0.25257 0.25359 Eigenvalues --- 0.25389 0.25407 0.25413 0.25443 0.25456 Eigenvalues --- 0.25501 0.25836 0.26161 0.26454 0.26701 Eigenvalues --- 0.27315 0.27472 0.29075 0.31260 0.31441 Eigenvalues --- 0.34543 0.34620 0.34812 0.35099 0.36465 Eigenvalues --- 0.38980 0.44505 0.44719 0.61437 Angle between quadratic step and forces= 61.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014508 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78191 0.00000 0.00000 -0.00002 -0.00002 2.78189 R2 2.92105 0.00000 0.00000 -0.00002 -0.00002 2.92103 R3 2.09413 -0.00001 0.00000 -0.00004 -0.00004 2.09408 R4 2.09505 0.00001 0.00000 0.00005 0.00005 2.09510 R5 2.90678 0.00003 0.00000 0.00018 0.00018 2.90696 R6 2.53828 0.00000 0.00000 0.00001 0.00001 2.53829 R7 2.88327 0.00000 0.00000 -0.00004 -0.00004 2.88322 R8 2.98570 -0.00003 0.00000 -0.00022 -0.00022 2.98548 R9 2.08588 0.00001 0.00000 0.00005 0.00005 2.08593 R10 2.91695 0.00002 0.00000 0.00004 0.00004 2.91699 R11 2.09144 0.00003 0.00000 0.00012 0.00012 2.09156 R12 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 R13 2.90888 0.00000 0.00000 -0.00004 -0.00004 2.90884 R14 2.09338 0.00001 0.00000 0.00004 0.00004 2.09342 R15 2.08820 0.00000 0.00000 -0.00002 -0.00002 2.08818 R16 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 R17 2.08676 0.00000 0.00000 0.00002 0.00002 2.08678 R18 2.78112 0.00000 0.00000 0.00000 0.00000 2.78112 R19 2.90633 0.00001 0.00000 0.00001 0.00001 2.90633 R20 2.92277 -0.00001 0.00000 -0.00009 -0.00009 2.92268 R21 2.09110 0.00002 0.00000 0.00008 0.00008 2.09118 R22 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 R23 2.91010 0.00002 0.00000 0.00011 0.00011 2.91021 R24 2.09232 0.00001 0.00000 0.00003 0.00003 2.09235 R25 2.08780 -0.00001 0.00000 -0.00003 -0.00003 2.08777 R26 2.91400 0.00001 0.00000 0.00003 0.00003 2.91403 R27 2.08934 0.00000 0.00000 -0.00003 -0.00003 2.08930 R28 2.09168 0.00000 0.00000 0.00001 0.00001 2.09169 R29 2.87928 0.00000 0.00000 0.00002 0.00002 2.87931 R30 2.09363 -0.00002 0.00000 -0.00008 -0.00008 2.09355 R31 2.08610 0.00000 0.00000 -0.00001 -0.00001 2.08609 R32 2.08304 0.00002 0.00000 0.00011 0.00011 2.08315 A1 1.89057 0.00000 0.00000 0.00001 0.00001 1.89057 A2 1.94146 0.00001 0.00000 0.00009 0.00009 1.94155 A3 1.92880 0.00000 0.00000 -0.00002 -0.00002 1.92879 A4 1.92530 0.00000 0.00000 0.00001 0.00001 1.92530 A5 1.92778 0.00000 0.00000 0.00000 0.00000 1.92779 A6 1.85027 0.00000 0.00000 -0.00010 -0.00010 1.85017 A7 2.15363 0.00001 0.00000 0.00004 0.00004 2.15367 A8 1.64854 -0.00001 0.00000 -0.00008 -0.00008 1.64846 A9 1.96014 0.00000 0.00000 -0.00002 -0.00002 1.96012 A10 1.49299 0.00001 0.00000 0.00002 0.00002 1.49301 A11 1.98275 0.00000 0.00000 -0.00013 -0.00013 1.98262 A12 2.12014 0.00000 0.00000 0.00010 0.00010 2.12024 A13 1.92755 0.00000 0.00000 -0.00003 -0.00003 1.92752 A14 1.94503 0.00000 0.00000 0.00005 0.00005 1.94507 A15 1.95307 0.00000 0.00000 0.00004 0.00004 1.95311 A16 1.93095 0.00000 0.00000 0.00003 0.00003 1.93098 A17 1.91066 0.00000 0.00000 0.00004 0.00004 1.91070 A18 1.90628 0.00000 0.00000 -0.00004 -0.00004 1.90625 A19 1.91320 0.00000 0.00000 0.00000 0.00000 1.91320 A20 1.84664 0.00000 0.00000 -0.00008 -0.00008 1.84655 A21 1.97649 0.00001 0.00000 0.00005 0.00005 1.97654 A22 1.90368 0.00000 0.00000 -0.00003 -0.00003 1.90365 A23 1.90940 0.00000 0.00000 -0.00005 -0.00005 1.90936 A24 1.90111 0.00000 0.00000 -0.00002 -0.00002 1.90109 A25 1.91377 0.00000 0.00000 0.00001 0.00001 1.91378 A26 1.85542 0.00000 0.00000 0.00004 0.00004 1.85546 A27 1.94971 0.00000 0.00000 0.00005 0.00005 1.94977 A28 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A29 1.91570 0.00000 0.00000 -0.00002 -0.00002 1.91567 A30 1.90972 0.00000 0.00000 0.00003 0.00003 1.90975 A31 1.91804 0.00000 0.00000 -0.00001 -0.00001 1.91802 A32 1.85791 0.00000 0.00000 -0.00004 -0.00004 1.85787 A33 1.64712 0.00000 0.00000 0.00000 0.00000 1.64712 A34 2.14004 0.00000 0.00000 -0.00003 -0.00003 2.14001 A35 1.88380 0.00001 0.00000 0.00006 0.00006 1.88386 A36 1.95319 0.00000 0.00000 -0.00005 -0.00005 1.95314 A37 1.92500 0.00000 0.00000 -0.00002 -0.00002 1.92498 A38 1.92479 0.00000 0.00000 0.00002 0.00002 1.92481 A39 1.92212 0.00000 0.00000 0.00004 0.00004 1.92216 A40 1.85534 0.00000 0.00000 -0.00006 -0.00006 1.85528 A41 1.96965 0.00000 0.00000 -0.00001 -0.00001 1.96964 A42 1.90075 0.00000 0.00000 0.00003 0.00003 1.90078 A43 1.91110 0.00000 0.00000 0.00009 0.00009 1.91120 A44 1.90696 0.00000 0.00000 -0.00004 -0.00004 1.90691 A45 1.91405 0.00000 0.00000 -0.00002 -0.00002 1.91404 A46 1.85793 0.00000 0.00000 -0.00006 -0.00006 1.85787 A47 1.96797 0.00000 0.00000 -0.00004 -0.00004 1.96793 A48 1.90874 0.00000 0.00000 0.00001 0.00001 1.90875 A49 1.90997 0.00000 0.00000 -0.00004 -0.00004 1.90993 A50 1.91053 0.00000 0.00000 0.00007 0.00007 1.91059 A51 1.90890 0.00000 0.00000 0.00002 0.00002 1.90892 A52 1.85426 0.00000 0.00000 -0.00001 -0.00001 1.85425 A53 1.90209 0.00000 0.00000 -0.00005 -0.00005 1.90204 A54 1.91734 0.00000 0.00000 0.00001 0.00001 1.91735 A55 1.92619 0.00000 0.00000 0.00003 0.00003 1.92622 A56 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A57 1.93599 0.00000 0.00000 0.00000 0.00000 1.93598 A58 1.85597 0.00000 0.00000 0.00002 0.00002 1.85599 A59 1.49450 0.00001 0.00000 0.00006 0.00006 1.49457 A60 2.11816 0.00000 0.00000 0.00008 0.00008 2.11823 A61 1.95676 0.00000 0.00000 0.00006 0.00006 1.95682 A62 1.91831 0.00000 0.00000 0.00002 0.00002 1.91833 A63 2.00053 0.00000 0.00000 -0.00010 -0.00010 2.00043 A64 1.93723 0.00000 0.00000 -0.00010 -0.00010 1.93713 A65 3.80218 -0.00001 0.00000 -0.00004 -0.00004 3.80213 A66 3.78717 0.00000 0.00000 -0.00003 -0.00003 3.78713 A67 2.98847 0.00000 0.00000 -0.00001 -0.00001 2.98846 A68 2.97584 0.00000 0.00000 0.00010 0.00010 2.97594 D1 -0.34482 0.00000 0.00000 0.00007 0.00007 -0.34475 D2 1.77398 0.00000 0.00000 0.00015 0.00015 1.77412 D3 -2.45887 0.00000 0.00000 0.00007 0.00007 -2.45880 D4 -0.61625 0.00000 0.00000 0.00003 0.00003 -0.61621 D5 1.50168 0.00000 0.00000 0.00010 0.00010 1.50179 D6 -2.74830 0.00000 0.00000 0.00003 0.00003 -2.74827 D7 -2.74498 0.00000 0.00000 -0.00009 -0.00009 -2.74507 D8 -0.62705 0.00000 0.00000 -0.00002 -0.00002 -0.62707 D9 1.40615 0.00000 0.00000 -0.00009 -0.00009 1.40606 D10 1.49843 0.00000 0.00000 0.00002 0.00002 1.49845 D11 -2.66683 0.00000 0.00000 0.00009 0.00009 -2.66674 D12 -0.63362 0.00000 0.00000 0.00002 0.00002 -0.63360 D13 -0.45394 0.00000 0.00000 0.00008 0.00008 -0.45387 D14 1.88322 0.00000 0.00000 0.00016 0.00016 1.88339 D15 -2.50325 0.00000 0.00000 0.00007 0.00007 -2.50318 D16 0.44847 0.00001 0.00000 0.00008 0.00008 0.44855 D17 2.26406 0.00000 0.00000 0.00009 0.00009 2.26415 D18 -2.29402 0.00000 0.00000 0.00005 0.00005 -2.29397 D19 3.12655 0.00000 0.00000 0.00012 0.00012 3.12667 D20 -1.34105 0.00000 0.00000 0.00013 0.00013 -1.34092 D21 0.38406 0.00000 0.00000 0.00009 0.00009 0.38415 D22 -1.37083 0.00000 0.00000 0.00003 0.00003 -1.37080 D23 0.44476 0.00000 0.00000 0.00004 0.00004 0.44480 D24 2.16987 0.00000 0.00000 0.00000 0.00000 2.16987 D25 0.84953 0.00000 0.00000 -0.00013 -0.00013 0.84940 D26 2.98376 0.00000 0.00000 -0.00002 -0.00002 2.98374 D27 -1.35384 0.00000 0.00000 0.00003 0.00003 -1.35381 D28 -2.13894 0.00000 0.00000 -0.00012 -0.00012 -2.13906 D29 -0.00471 0.00000 0.00000 -0.00001 -0.00001 -0.00472 D30 1.94087 0.00000 0.00000 0.00004 0.00004 1.94092 D31 0.00484 0.00000 0.00000 0.00001 0.00001 0.00485 D32 0.93684 0.00000 0.00000 -0.00005 -0.00005 0.93678 D33 2.93914 0.00000 0.00000 -0.00001 -0.00001 2.93913 D34 -1.40879 0.00000 0.00000 -0.00012 -0.00012 -1.40891 D35 -0.29018 0.00001 0.00000 0.00005 0.00005 -0.29014 D36 1.83989 0.00000 0.00000 0.00005 0.00005 1.83994 D37 -2.41486 0.00000 0.00000 -0.00001 -0.00001 -2.41486 D38 -2.01424 0.00000 0.00000 -0.00002 -0.00002 -2.01426 D39 0.11583 0.00000 0.00000 -0.00001 -0.00001 0.11581 D40 2.14427 0.00000 0.00000 -0.00007 -0.00007 2.14419 D41 1.94273 0.00000 0.00000 -0.00016 -0.00016 1.94257 D42 -2.21038 0.00000 0.00000 -0.00016 -0.00016 -2.21055 D43 -0.18194 0.00000 0.00000 -0.00022 -0.00022 -0.18216 D44 0.00411 0.00000 0.00000 0.00001 0.00001 0.00412 D45 -1.92789 0.00000 0.00000 -0.00007 -0.00007 -1.92796 D46 2.00832 0.00000 0.00000 -0.00007 -0.00007 2.00825 D47 1.98499 0.00000 0.00000 0.00002 0.00002 1.98501 D48 0.05299 -0.00001 0.00000 -0.00006 -0.00006 0.05293 D49 -2.29399 0.00000 0.00000 -0.00005 -0.00005 -2.29405 D50 -1.97914 0.00000 0.00000 0.00013 0.00013 -1.97900 D51 2.37204 0.00000 0.00000 0.00006 0.00006 2.37210 D52 0.02506 0.00000 0.00000 0.00006 0.00006 0.02512 D53 -0.60978 0.00000 0.00000 0.00008 0.00008 -0.60971 D54 1.51021 0.00000 0.00000 0.00006 0.00006 1.51028 D55 -2.75018 0.00000 0.00000 0.00006 0.00006 -2.75012 D56 -2.75392 0.00000 0.00000 0.00003 0.00003 -2.75389 D57 -0.63392 0.00000 0.00000 0.00002 0.00002 -0.63390 D58 1.38886 0.00000 0.00000 0.00002 0.00002 1.38888 D59 1.51343 0.00000 0.00000 0.00016 0.00016 1.51358 D60 -2.64976 0.00000 0.00000 0.00014 0.00014 -2.64962 D61 -0.62697 0.00000 0.00000 0.00014 0.00014 -0.62683 D62 1.14266 0.00000 0.00000 -0.00011 -0.00011 1.14256 D63 -0.97571 0.00000 0.00000 -0.00015 -0.00015 -0.97586 D64 -3.00981 0.00000 0.00000 -0.00011 -0.00011 -3.00992 D65 -0.97878 0.00000 0.00000 -0.00008 -0.00008 -0.97886 D66 -3.09716 0.00000 0.00000 -0.00012 -0.00012 -3.09728 D67 1.15193 0.00000 0.00000 -0.00009 -0.00009 1.15184 D68 -3.00254 0.00000 0.00000 -0.00012 -0.00012 -3.00267 D69 1.16226 0.00000 0.00000 -0.00016 -0.00016 1.16210 D70 -0.87184 0.00000 0.00000 -0.00013 -0.00013 -0.87197 D71 0.79405 0.00000 0.00000 -0.00006 -0.00006 0.79400 D72 2.91508 0.00000 0.00000 -0.00002 -0.00002 2.91505 D73 -1.30651 0.00000 0.00000 -0.00014 -0.00014 -1.30665 D74 -0.00471 0.00000 0.00000 -0.00001 -0.00001 -0.00472 D75 2.12168 0.00000 0.00000 0.00010 0.00010 2.12178 D76 -1.96560 0.00000 0.00000 -0.00009 -0.00009 -1.96570 D77 -2.98056 0.00000 0.00000 -0.00010 -0.00010 -2.98066 D78 -0.85416 0.00000 0.00000 0.00001 0.00001 -0.85416 D79 1.34174 0.00000 0.00000 -0.00019 -0.00019 1.34155 D80 -0.82204 0.00000 0.00000 0.00003 0.00003 -0.82202 D81 1.29877 0.00000 0.00000 -0.00001 -0.00001 1.29876 D82 -2.95932 0.00000 0.00000 -0.00001 -0.00001 -2.95934 D83 -2.96059 0.00000 0.00000 0.00003 0.00003 -2.96055 D84 -0.83977 0.00000 0.00000 0.00000 0.00000 -0.83977 D85 1.18532 0.00000 0.00000 0.00000 0.00000 1.18532 D86 1.28033 0.00000 0.00000 0.00006 0.00006 1.28040 D87 -2.88204 0.00000 0.00000 0.00003 0.00003 -2.88201 D88 -0.85695 0.00000 0.00000 0.00003 0.00003 -0.85692 D89 1.00702 0.00000 0.00000 0.00003 0.00003 1.00705 D90 3.13694 0.00000 0.00000 0.00010 0.00010 3.13703 D91 -1.12169 0.00000 0.00000 0.00007 0.00007 -1.12163 D92 -1.11028 0.00000 0.00000 0.00003 0.00003 -1.11025 D93 1.01964 0.00000 0.00000 0.00009 0.00009 1.01973 D94 3.04419 0.00000 0.00000 0.00006 0.00006 3.04425 D95 -3.14054 0.00000 0.00000 0.00013 0.00013 -3.14041 D96 -1.01062 0.00000 0.00000 0.00020 0.00020 -1.01043 D97 1.01393 0.00000 0.00000 0.00017 0.00017 1.01410 D98 -1.01919 0.00000 0.00000 -0.00008 -0.00008 -1.01927 D99 1.09300 0.00000 0.00000 -0.00010 -0.00010 1.09290 D100 3.13400 0.00000 0.00000 -0.00006 -0.00006 3.13394 D101 3.13508 0.00000 0.00000 -0.00011 -0.00011 3.13497 D102 -1.03592 0.00000 0.00000 -0.00013 -0.00013 -1.03605 D103 1.00509 0.00000 0.00000 -0.00009 -0.00009 1.00500 D104 1.11012 0.00000 0.00000 -0.00014 -0.00014 1.10998 D105 -3.06087 0.00000 0.00000 -0.00017 -0.00017 -3.06104 D106 -1.01987 0.00000 0.00000 -0.00012 -0.00012 -1.01999 D107 2.57404 0.00001 0.00000 0.00022 0.00022 2.57426 D108 0.87708 0.00000 0.00000 0.00009 0.00009 0.87717 D109 -1.35437 0.00000 0.00000 0.00028 0.00028 -1.35409 D110 0.46721 0.00000 0.00000 0.00024 0.00024 0.46745 D111 -1.22975 0.00000 0.00000 0.00011 0.00011 -1.22964 D112 2.82199 0.00000 0.00000 0.00030 0.00030 2.82229 D113 -1.58509 0.00001 0.00000 0.00022 0.00022 -1.58487 D114 3.00114 0.00000 0.00000 0.00009 0.00009 3.00123 D115 0.76969 0.00000 0.00000 0.00028 0.00028 0.76997 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.537396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5458 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1082 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,11) 1.3432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5258 -DE/DX = 0.0 ! ! R8 R(3,16) 1.58 -DE/DX = 0.0 ! ! R9 R(3,25) 1.1038 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5436 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1067 -DE/DX = 0.0 ! ! R12 R(4,24) 1.1059 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5393 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1078 -DE/DX = 0.0 ! ! R15 R(5,23) 1.105 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1064 -DE/DX = 0.0 ! ! R17 R(6,22) 1.1043 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4717 -DE/DX = 0.0 ! ! R19 R(11,16) 1.538 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5467 -DE/DX = 0.0 ! ! R21 R(12,17) 1.1066 -DE/DX = 0.0 ! ! R22 R(12,30) 1.1093 -DE/DX = 0.0 ! ! R23 R(13,14) 1.54 -DE/DX = 0.0 ! ! R24 R(13,18) 1.1072 -DE/DX = 0.0 ! ! R25 R(13,29) 1.1048 -DE/DX = 0.0 ! ! R26 R(14,15) 1.542 -DE/DX = 0.0 ! ! R27 R(14,19) 1.1056 -DE/DX = 0.0 ! ! R28 R(14,28) 1.1069 -DE/DX = 0.0 ! ! R29 R(15,16) 1.5237 -DE/DX = 0.0 ! ! R30 R(15,20) 1.1079 -DE/DX = 0.0 ! ! R31 R(15,27) 1.1039 -DE/DX = 0.0 ! ! R32 R(16,26) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.3214 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2373 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.5123 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3114 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.4539 -DE/DX = 0.0 ! ! A6 A(7,1,21) 106.0125 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3939 -DE/DX = 0.0 ! ! A8 A(3,2,11) 94.4547 -DE/DX = 0.0 ! ! A9 A(2,3,4) 112.3075 -DE/DX = 0.0 ! ! A10 A(2,3,16) 85.5421 -DE/DX = 0.0 ! ! A11 A(2,3,25) 113.6033 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.475 -DE/DX = 0.0 ! ! A13 A(4,3,25) 110.4404 -DE/DX = 0.0 ! ! A14 A(16,3,25) 111.4419 -DE/DX = 0.0 ! ! A15 A(3,4,5) 111.9026 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.6352 -DE/DX = 0.0 ! ! A17 A(3,4,24) 109.4728 -DE/DX = 0.0 ! ! A18 A(5,4,8) 109.222 -DE/DX = 0.0 ! ! A19 A(5,4,24) 109.6185 -DE/DX = 0.0 ! ! A20 A(8,4,24) 105.8046 -DE/DX = 0.0 ! ! A21 A(4,5,6) 113.2448 -DE/DX = 0.0 ! ! A22 A(4,5,9) 109.073 -DE/DX = 0.0 ! ! A23 A(4,5,23) 109.4008 -DE/DX = 0.0 ! ! A24 A(6,5,9) 108.9256 -DE/DX = 0.0 ! ! A25 A(6,5,23) 109.651 -DE/DX = 0.0 ! ! A26 A(9,5,23) 106.3077 -DE/DX = 0.0 ! ! A27 A(1,6,5) 111.7103 -DE/DX = 0.0 ! ! A28 A(1,6,10) 109.4627 -DE/DX = 0.0 ! ! A29 A(1,6,22) 109.7613 -DE/DX = 0.0 ! ! A30 A(5,6,10) 109.4188 -DE/DX = 0.0 ! ! A31 A(5,6,22) 109.8954 -DE/DX = 0.0 ! ! A32 A(10,6,22) 106.4505 -DE/DX = 0.0 ! ! A33 A(2,11,16) 94.3733 -DE/DX = 0.0 ! ! A34 A(12,11,16) 122.6154 -DE/DX = 0.0 ! ! A35 A(11,12,13) 107.9338 -DE/DX = 0.0 ! ! A36 A(11,12,17) 111.9097 -DE/DX = 0.0 ! ! A37 A(11,12,30) 110.2944 -DE/DX = 0.0 ! ! A38 A(13,12,17) 110.2823 -DE/DX = 0.0 ! ! A39 A(13,12,30) 110.1293 -DE/DX = 0.0 ! ! A40 A(17,12,30) 106.303 -DE/DX = 0.0 ! ! A41 A(12,13,14) 112.8527 -DE/DX = 0.0 ! ! A42 A(12,13,18) 108.905 -DE/DX = 0.0 ! ! A43 A(12,13,29) 109.498 -DE/DX = 0.0 ! ! A44 A(14,13,18) 109.2605 -DE/DX = 0.0 ! ! A45 A(14,13,29) 109.6673 -DE/DX = 0.0 ! ! A46 A(18,13,29) 106.4515 -DE/DX = 0.0 ! ! A47 A(13,14,15) 112.7565 -DE/DX = 0.0 ! ! A48 A(13,14,19) 109.363 -DE/DX = 0.0 ! ! A49 A(13,14,28) 109.4332 -DE/DX = 0.0 ! ! A50 A(15,14,19) 109.4652 -DE/DX = 0.0 ! ! A51 A(15,14,28) 109.3718 -DE/DX = 0.0 ! ! A52 A(19,14,28) 106.2413 -DE/DX = 0.0 ! ! A53 A(14,15,16) 108.9818 -DE/DX = 0.0 ! ! A54 A(14,15,20) 109.8552 -DE/DX = 0.0 ! ! A55 A(14,15,27) 110.3627 -DE/DX = 0.0 ! ! A56 A(16,15,20) 110.3567 -DE/DX = 0.0 ! ! A57 A(16,15,27) 110.9238 -DE/DX = 0.0 ! ! A58 A(20,15,27) 106.3392 -DE/DX = 0.0 ! ! A59 A(3,16,11) 85.6288 -DE/DX = 0.0 ! ! A60 A(3,16,15) 121.3614 -DE/DX = 0.0 ! ! A61 A(3,16,26) 112.114 -DE/DX = 0.0 ! ! A62 A(11,16,15) 109.911 -DE/DX = 0.0 ! ! A63 A(11,16,26) 114.622 -DE/DX = 0.0 ! ! A64 A(15,16,26) 110.9951 -DE/DX = 0.0 ! ! A65 L(1,2,11,3,-1) 217.8486 -DE/DX = 0.0 ! ! A66 L(2,11,12,16,-1) 216.9887 -DE/DX = 0.0 ! ! A67 L(1,2,11,3,-2) 171.2267 -DE/DX = 0.0 ! ! A68 L(2,11,12,16,-2) 170.5033 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -19.757 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 101.6414 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -140.8829 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -35.3085 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) 86.0402 -DE/DX = 0.0 ! ! D6 D(2,1,6,22) -157.4659 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -157.2759 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -35.9273 -DE/DX = 0.0 ! ! D9 D(7,1,6,22) 80.5666 -DE/DX = 0.0 ! ! D10 D(21,1,6,5) 85.8535 -DE/DX = 0.0 ! ! D11 D(21,1,6,10) -152.7979 -DE/DX = 0.0 ! ! D12 D(21,1,6,22) -36.304 -DE/DX = 0.0 ! ! D13 D(6,1,11,16) -26.009 -DE/DX = 0.0 ! ! D14 D(7,1,11,16) 107.9008 -DE/DX = 0.0 ! ! D15 D(21,1,11,16) -143.4256 -DE/DX = 0.0 ! ! D16 D(6,1,12,13) 25.6954 -DE/DX = 0.0 ! ! D17 D(6,1,12,17) 129.721 -DE/DX = 0.0 ! ! D18 D(6,1,12,30) -131.4375 -DE/DX = 0.0 ! ! D19 D(7,1,12,13) 179.138 -DE/DX = 0.0 ! ! D20 D(7,1,12,17) -76.8363 -DE/DX = 0.0 ! ! D21 D(7,1,12,30) 22.0051 -DE/DX = 0.0 ! ! D22 D(21,1,12,13) -78.5427 -DE/DX = 0.0 ! ! D23 D(21,1,12,17) 25.483 -DE/DX = 0.0 ! ! D24 D(21,1,12,30) 124.3244 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 48.6746 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) 170.9567 -DE/DX = 0.0 ! ! D27 D(1,2,3,25) -77.5694 -DE/DX = 0.0 ! ! D28 D(11,2,3,4) -122.5521 -DE/DX = 0.0 ! ! D29 D(11,2,3,16) -0.27 -DE/DX = 0.0 ! ! D30 D(11,2,3,25) 111.2039 -DE/DX = 0.0 ! ! D31 D(3,2,11,16) 0.2773 -DE/DX = 0.0 ! ! D32 D(3,2,12,13) 53.6767 -DE/DX = 0.0 ! ! D33 D(3,2,12,17) 168.4001 -DE/DX = 0.0 ! ! D34 D(3,2,12,30) -80.7177 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -16.6262 -DE/DX = 0.0 ! ! D36 D(2,3,4,8) 105.4179 -DE/DX = 0.0 ! ! D37 D(2,3,4,24) -138.361 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -115.4077 -DE/DX = 0.0 ! ! D39 D(16,3,4,8) 6.6364 -DE/DX = 0.0 ! ! D40 D(16,3,4,24) 122.8575 -DE/DX = 0.0 ! ! D41 D(25,3,4,5) 111.3103 -DE/DX = 0.0 ! ! D42 D(25,3,4,8) -126.6457 -DE/DX = 0.0 ! ! D43 D(25,3,4,24) -10.4246 -DE/DX = 0.0 ! ! D44 D(2,3,16,11) 0.2358 -DE/DX = 0.0 ! ! D45 D(2,3,16,15) -110.4598 -DE/DX = 0.0 ! ! D46 D(2,3,16,26) 115.068 -DE/DX = 0.0 ! ! D47 D(4,3,16,11) 113.7315 -DE/DX = 0.0 ! ! D48 D(4,3,16,15) 3.036 -DE/DX = 0.0 ! ! D49 D(4,3,16,26) -131.4362 -DE/DX = 0.0 ! ! D50 D(25,3,16,11) -113.3963 -DE/DX = 0.0 ! ! D51 D(25,3,16,15) 135.9081 -DE/DX = 0.0 ! ! D52 D(25,3,16,26) 1.436 -DE/DX = 0.0 ! ! D53 D(3,4,5,6) -34.9381 -DE/DX = 0.0 ! ! D54 D(3,4,5,9) 86.5289 -DE/DX = 0.0 ! ! D55 D(3,4,5,23) -157.574 -DE/DX = 0.0 ! ! D56 D(8,4,5,6) -157.788 -DE/DX = 0.0 ! ! D57 D(8,4,5,9) -36.3211 -DE/DX = 0.0 ! ! D58 D(8,4,5,23) 79.576 -DE/DX = 0.0 ! ! D59 D(24,4,5,6) 86.713 -DE/DX = 0.0 ! ! D60 D(24,4,5,9) -151.82 -DE/DX = 0.0 ! ! D61 D(24,4,5,23) -35.9229 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) 65.4698 -DE/DX = 0.0 ! ! D63 D(4,5,6,10) -55.9042 -DE/DX = 0.0 ! ! D64 D(4,5,6,22) -172.4497 -DE/DX = 0.0 ! ! D65 D(9,5,6,1) -56.0799 -DE/DX = 0.0 ! ! D66 D(9,5,6,10) -177.454 -DE/DX = 0.0 ! ! D67 D(9,5,6,22) 66.0006 -DE/DX = 0.0 ! ! D68 D(23,5,6,1) -172.0331 -DE/DX = 0.0 ! ! D69 D(23,5,6,10) 66.5928 -DE/DX = 0.0 ! ! D70 D(23,5,6,22) -49.9527 -DE/DX = 0.0 ! ! D71 D(16,11,12,13) 45.496 -DE/DX = 0.0 ! ! D72 D(16,11,12,17) 167.0216 -DE/DX = 0.0 ! ! D73 D(16,11,12,30) -74.8578 -DE/DX = 0.0 ! ! D74 D(2,11,16,3) -0.2699 -DE/DX = 0.0 ! ! D75 D(2,11,16,15) 121.5633 -DE/DX = 0.0 ! ! D76 D(2,11,16,26) -112.6209 -DE/DX = 0.0 ! ! D77 D(12,11,16,3) -170.7733 -DE/DX = 0.0 ! ! D78 D(12,11,16,15) -48.94 -DE/DX = 0.0 ! ! D79 D(12,11,16,26) 76.8758 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) -47.0997 -DE/DX = 0.0 ! ! D81 D(11,12,13,18) 74.4142 -DE/DX = 0.0 ! ! D82 D(11,12,13,29) -169.5568 -DE/DX = 0.0 ! ! D83 D(17,12,13,14) -169.6291 -DE/DX = 0.0 ! ! D84 D(17,12,13,18) -48.1152 -DE/DX = 0.0 ! ! D85 D(17,12,13,29) 67.9138 -DE/DX = 0.0 ! ! D86 D(30,12,13,14) 73.3577 -DE/DX = 0.0 ! ! D87 D(30,12,13,18) -165.1285 -DE/DX = 0.0 ! ! D88 D(30,12,13,29) -49.0994 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) 57.6979 -DE/DX = 0.0 ! ! D90 D(12,13,14,19) 179.7333 -DE/DX = 0.0 ! ! D91 D(12,13,14,28) -64.2682 -DE/DX = 0.0 ! ! D92 D(18,13,14,15) -63.6146 -DE/DX = 0.0 ! ! D93 D(18,13,14,19) 58.4208 -DE/DX = 0.0 ! ! D94 D(18,13,14,28) 174.4193 -DE/DX = 0.0 ! ! D95 D(29,13,14,15) -179.9398 -DE/DX = 0.0 ! ! D96 D(29,13,14,19) -57.9044 -DE/DX = 0.0 ! ! D97 D(29,13,14,28) 58.0941 -DE/DX = 0.0 ! ! D98 D(13,14,15,16) -58.3955 -DE/DX = 0.0 ! ! D99 D(13,14,15,20) 62.6241 -DE/DX = 0.0 ! ! D100 D(13,14,15,27) 179.565 -DE/DX = 0.0 ! ! D101 D(19,14,15,16) 179.6268 -DE/DX = 0.0 ! ! D102 D(19,14,15,20) -59.3536 -DE/DX = 0.0 ! ! D103 D(19,14,15,27) 57.5872 -DE/DX = 0.0 ! ! D104 D(28,14,15,16) 63.6053 -DE/DX = 0.0 ! ! D105 D(28,14,15,20) -175.3751 -DE/DX = 0.0 ! ! D106 D(28,14,15,27) -58.4343 -DE/DX = 0.0 ! ! D107 D(14,15,16,3) 147.4814 -DE/DX = 0.0 ! ! D108 D(14,15,16,11) 50.2529 -DE/DX = 0.0 ! ! D109 D(14,15,16,26) -77.5997 -DE/DX = 0.0 ! ! D110 D(20,15,16,3) 26.769 -DE/DX = 0.0 ! ! D111 D(20,15,16,11) -70.4595 -DE/DX = 0.0 ! ! D112 D(20,15,16,26) 161.6879 -DE/DX = 0.0 ! ! D113 D(27,15,16,3) -90.819 -DE/DX = 0.0 ! ! D114 D(27,15,16,11) 171.9525 -DE/DX = 0.0 ! ! 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0193,0.00000160,0.00000571,-0.00000583,-0.00000344,0.00000107,0.000003 07,0.00000107|||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:12:17 2017.