Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9528. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Wor k\hnt14_futurePRODUCToptminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.26871 -0.21679 -0.1042 C -3.05131 -0.89815 -0.09101 C -1.85303 -0.18494 -0.06494 C -1.87178 1.21031 -0.05325 C -3.08891 1.89144 -0.06692 C -4.28749 1.17786 -0.092 H -4.7983 -0.5325 -0.9787 H -3.05674 -1.53861 0.76613 H -3.11119 2.5165 0.80124 H -4.82583 1.49444 -0.96083 C 2.04362 1.23349 -0.02904 C 0.82653 1.91454 -0.06556 C -0.37227 1.20186 -0.05221 C -0.35431 -0.19261 -0.00352 C 0.86253 -0.87345 0.03251 C 2.0616 -0.16036 0.02014 H 2.59603 1.52639 -0.89735 H 0.80974 2.57722 0.77437 H 0.86187 -1.47556 0.91702 H 2.62239 -0.49938 -0.82572 H -3.02891 -1.52229 -0.95982 H -4.82566 -0.54797 0.74728 H -4.85274 1.47898 0.76516 H -3.0837 2.53099 -0.92473 H 0.82709 2.51573 -0.9507 H 2.57821 1.58704 0.82777 H 2.60412 -0.43874 0.89939 H 0.87956 -1.53523 -0.80812 H -0.39575 -0.31844 1.05825 H -1.90748 -0.44506 0.97154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,22) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,21) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,14) 1.5 estimate D2E/DX2 ! ! R10 R(3,30) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.3948 estimate D2E/DX2 ! ! R12 R(4,13) 1.4995 estimate D2E/DX2 ! ! R13 R(5,6) 1.3951 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 estimate D2E/DX2 ! ! R15 R(5,24) 1.07 estimate D2E/DX2 ! ! R16 R(6,10) 1.07 estimate D2E/DX2 ! ! R17 R(6,23) 1.07 estimate D2E/DX2 ! ! R18 R(11,12) 1.3952 estimate D2E/DX2 ! ! R19 R(11,16) 1.3948 estimate D2E/DX2 ! ! R20 R(11,17) 1.07 estimate D2E/DX2 ! ! R21 R(11,26) 1.07 estimate D2E/DX2 ! ! R22 R(12,13) 1.3947 estimate D2E/DX2 ! ! R23 R(12,18) 1.07 estimate D2E/DX2 ! ! R24 R(12,25) 1.07 estimate D2E/DX2 ! ! R25 R(13,14) 1.3954 estimate D2E/DX2 ! ! R26 R(14,15) 1.3948 estimate D2E/DX2 ! ! R27 R(14,29) 1.07 estimate D2E/DX2 ! ! R28 R(15,16) 1.3951 estimate D2E/DX2 ! ! R29 R(15,19) 1.07 estimate D2E/DX2 ! ! R30 R(15,28) 1.07 estimate D2E/DX2 ! ! R31 R(16,20) 1.07 estimate D2E/DX2 ! ! R32 R(16,27) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,22) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,22) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,21) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,21) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,21) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,14) 148.935 estimate D2E/DX2 ! ! A15 A(2,3,30) 81.3774 estimate D2E/DX2 ! ! A16 A(4,3,14) 91.0423 estimate D2E/DX2 ! ! A17 A(4,3,30) 103.5485 estimate D2E/DX2 ! ! A18 A(14,3,30) 90.5693 estimate D2E/DX2 ! ! A19 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A20 A(3,4,13) 88.9075 estimate D2E/DX2 ! ! A21 A(5,4,13) 151.0865 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A23 A(4,5,9) 107.1866 estimate D2E/DX2 ! ! A24 A(4,5,24) 107.1866 estimate D2E/DX2 ! ! A25 A(6,5,9) 107.1866 estimate D2E/DX2 ! ! A26 A(6,5,24) 107.1866 estimate D2E/DX2 ! ! A27 A(9,5,24) 107.5423 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 107.1877 estimate D2E/DX2 ! ! A30 A(1,6,23) 107.1877 estimate D2E/DX2 ! ! A31 A(5,6,10) 107.1877 estimate D2E/DX2 ! ! A32 A(5,6,23) 107.1877 estimate D2E/DX2 ! ! A33 A(10,6,23) 107.5431 estimate D2E/DX2 ! ! A34 A(12,11,16) 119.9985 estimate D2E/DX2 ! ! A35 A(12,11,17) 107.1881 estimate D2E/DX2 ! ! A36 A(12,11,26) 107.1881 estimate D2E/DX2 ! ! A37 A(16,11,17) 107.1881 estimate D2E/DX2 ! ! A38 A(16,11,26) 107.1881 estimate D2E/DX2 ! ! A39 A(17,11,26) 107.5433 estimate D2E/DX2 ! ! A40 A(11,12,13) 120.0086 estimate D2E/DX2 ! ! A41 A(11,12,18) 107.1857 estimate D2E/DX2 ! ! A42 A(11,12,25) 107.1857 estimate D2E/DX2 ! ! A43 A(13,12,18) 107.1857 estimate D2E/DX2 ! ! A44 A(13,12,25) 107.1857 estimate D2E/DX2 ! ! A45 A(18,12,25) 107.5417 estimate D2E/DX2 ! ! A46 A(4,13,12) 148.9403 estimate D2E/DX2 ! ! A47 A(4,13,14) 91.0616 estimate D2E/DX2 ! ! A48 A(12,13,14) 119.9942 estimate D2E/DX2 ! ! A49 A(3,14,13) 88.8888 estimate D2E/DX2 ! ! A50 A(3,14,15) 151.0691 estimate D2E/DX2 ! ! A51 A(3,14,29) 90.1452 estimate D2E/DX2 ! ! A52 A(13,14,15) 119.994 estimate D2E/DX2 ! ! A53 A(13,14,29) 98.7225 estimate D2E/DX2 ! ! A54 A(15,14,29) 87.1773 estimate D2E/DX2 ! ! A55 A(14,15,16) 120.0047 estimate D2E/DX2 ! ! A56 A(14,15,19) 107.1866 estimate D2E/DX2 ! ! A57 A(14,15,28) 107.1866 estimate D2E/DX2 ! ! A58 A(16,15,19) 107.1866 estimate D2E/DX2 ! ! A59 A(16,15,28) 107.1866 estimate D2E/DX2 ! ! A60 A(19,15,28) 107.5423 estimate D2E/DX2 ! ! A61 A(11,16,15) 120.0 estimate D2E/DX2 ! ! A62 A(11,16,20) 107.1877 estimate D2E/DX2 ! ! A63 A(11,16,27) 107.1877 estimate D2E/DX2 ! ! A64 A(15,16,20) 107.1877 estimate D2E/DX2 ! ! A65 A(15,16,27) 107.1877 estimate D2E/DX2 ! ! A66 A(20,16,27) 107.5431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -115.1763 estimate D2E/DX2 ! ! D6 D(7,1,2,21) 0.0302 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -122.3623 estimate D2E/DX2 ! ! D8 D(22,1,2,8) 0.0345 estimate D2E/DX2 ! ! D9 D(22,1,2,21) 115.241 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 122.4098 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -122.3801 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D14 D(7,1,6,10) 0.0152 estimate D2E/DX2 ! ! D15 D(7,1,6,23) 115.2253 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 122.4095 estimate D2E/DX2 ! ! D17 D(22,1,6,10) -115.1955 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 0.0146 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,14) 177.2366 estimate D2E/DX2 ! ! D21 D(1,2,3,30) 100.666 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D23 D(8,2,3,14) 54.8399 estimate D2E/DX2 ! ! D24 D(8,2,3,30) -21.7308 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 122.3399 estimate D2E/DX2 ! ! D26 D(21,2,3,14) -60.3666 estimate D2E/DX2 ! ! D27 D(21,2,3,30) -136.9373 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D29 D(2,3,4,13) -179.0894 estimate D2E/DX2 ! ! D30 D(14,3,4,5) -178.5694 estimate D2E/DX2 ! ! D31 D(14,3,4,13) 2.307 estimate D2E/DX2 ! ! D32 D(30,3,4,5) -87.7325 estimate D2E/DX2 ! ! D33 D(30,3,4,13) 93.1439 estimate D2E/DX2 ! ! D34 D(2,3,14,13) 179.865 estimate D2E/DX2 ! ! D35 D(2,3,14,15) 3.0076 estimate D2E/DX2 ! ! D36 D(2,3,14,29) -81.4137 estimate D2E/DX2 ! ! D37 D(4,3,14,13) -2.4792 estimate D2E/DX2 ! ! D38 D(4,3,14,15) -179.3366 estimate D2E/DX2 ! ! D39 D(4,3,14,29) 96.2421 estimate D2E/DX2 ! ! D40 D(30,3,14,13) -106.0414 estimate D2E/DX2 ! ! D41 D(30,3,14,15) 77.1013 estimate D2E/DX2 ! ! D42 D(30,3,14,29) -7.32 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D44 D(3,4,5,9) 122.409 estimate D2E/DX2 ! ! D45 D(3,4,5,24) -122.3828 estimate D2E/DX2 ! ! D46 D(13,4,5,6) 178.2005 estimate D2E/DX2 ! ! D47 D(13,4,5,9) -59.4036 estimate D2E/DX2 ! ! D48 D(13,4,5,24) 55.8045 estimate D2E/DX2 ! ! D49 D(3,4,13,12) 178.3899 estimate D2E/DX2 ! ! D50 D(3,4,13,14) -2.48 estimate D2E/DX2 ! ! D51 D(5,4,13,12) -0.04 estimate D2E/DX2 ! ! D52 D(5,4,13,14) 179.0901 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D54 D(4,5,6,10) -122.4326 estimate D2E/DX2 ! ! D55 D(4,5,6,23) 122.3573 estimate D2E/DX2 ! ! D56 D(9,5,6,1) -122.4335 estimate D2E/DX2 ! ! D57 D(9,5,6,10) 115.1715 estimate D2E/DX2 ! ! D58 D(9,5,6,23) -0.0386 estimate D2E/DX2 ! ! D59 D(24,5,6,1) 122.3583 estimate D2E/DX2 ! ! D60 D(24,5,6,10) -0.0366 estimate D2E/DX2 ! ! D61 D(24,5,6,23) -115.2467 estimate D2E/DX2 ! ! D62 D(16,11,12,13) 0.0323 estimate D2E/DX2 ! ! D63 D(16,11,12,18) 122.4291 estimate D2E/DX2 ! ! D64 D(16,11,12,25) -122.3644 estimate D2E/DX2 ! ! D65 D(17,11,12,13) 122.427 estimate D2E/DX2 ! ! D66 D(17,11,12,18) -115.1763 estimate D2E/DX2 ! ! D67 D(17,11,12,25) 0.0302 estimate D2E/DX2 ! ! D68 D(26,11,12,13) -122.3623 estimate D2E/DX2 ! ! D69 D(26,11,12,18) 0.0345 estimate D2E/DX2 ! ! D70 D(26,11,12,25) 115.241 estimate D2E/DX2 ! ! D71 D(12,11,16,15) 0.0149 estimate D2E/DX2 ! ! D72 D(12,11,16,20) 122.4098 estimate D2E/DX2 ! ! D73 D(12,11,16,27) -122.3801 estimate D2E/DX2 ! ! D74 D(17,11,16,15) -122.3797 estimate D2E/DX2 ! ! D75 D(17,11,16,20) 0.0152 estimate D2E/DX2 ! ! D76 D(17,11,16,27) 115.2253 estimate D2E/DX2 ! ! D77 D(26,11,16,15) 122.4095 estimate D2E/DX2 ! ! D78 D(26,11,16,20) -115.1955 estimate D2E/DX2 ! ! D79 D(26,11,16,27) 0.0146 estimate D2E/DX2 ! ! D80 D(11,12,13,4) 178.9389 estimate D2E/DX2 ! ! D81 D(11,12,13,14) -0.0568 estimate D2E/DX2 ! ! D82 D(18,12,13,4) 56.5422 estimate D2E/DX2 ! ! D83 D(18,12,13,14) -122.4536 estimate D2E/DX2 ! ! D84 D(25,12,13,4) -58.6643 estimate D2E/DX2 ! ! D85 D(25,12,13,14) 122.3399 estimate D2E/DX2 ! ! D86 D(4,13,14,3) 2.307 estimate D2E/DX2 ! ! D87 D(4,13,14,15) -179.4477 estimate D2E/DX2 ! ! D88 D(4,13,14,29) -87.6694 estimate D2E/DX2 ! ! D89 D(12,13,14,3) -178.2111 estimate D2E/DX2 ! ! D90 D(12,13,14,15) 0.0341 estimate D2E/DX2 ! ! D91 D(12,13,14,29) 91.8124 estimate D2E/DX2 ! ! D92 D(3,14,15,16) 176.3846 estimate D2E/DX2 ! ! D93 D(3,14,15,19) -61.2195 estimate D2E/DX2 ! ! D94 D(3,14,15,28) 53.9887 estimate D2E/DX2 ! ! D95 D(13,14,15,16) 0.0131 estimate D2E/DX2 ! ! D96 D(13,14,15,19) 122.409 estimate D2E/DX2 ! ! D97 D(13,14,15,28) -122.3828 estimate D2E/DX2 ! ! D98 D(29,14,15,16) -98.4314 estimate D2E/DX2 ! ! D99 D(29,14,15,19) 23.9645 estimate D2E/DX2 ! ! D100 D(29,14,15,28) 139.1727 estimate D2E/DX2 ! ! D101 D(14,15,16,11) -0.0376 estimate D2E/DX2 ! ! D102 D(14,15,16,20) -122.4326 estimate D2E/DX2 ! ! D103 D(14,15,16,27) 122.3573 estimate D2E/DX2 ! ! D104 D(19,15,16,11) -122.4335 estimate D2E/DX2 ! ! D105 D(19,15,16,20) 115.1715 estimate D2E/DX2 ! ! D106 D(19,15,16,27) -0.0386 estimate D2E/DX2 ! ! D107 D(28,15,16,11) 122.3583 estimate D2E/DX2 ! ! D108 D(28,15,16,20) -0.0366 estimate D2E/DX2 ! ! D109 D(28,15,16,27) -115.2467 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 -4.268706 -0.216787 -0.104197 2 6 0 -3.051312 -0.898146 -0.091005 3 6 0 -1.853029 -0.184942 -0.064937 4 6 0 -1.871778 1.210310 -0.053247 5 6 0 -3.088910 1.891442 -0.066916 6 6 0 -4.287486 1.177862 -0.091996 7 1 0 -4.798298 -0.532504 -0.978699 8 1 0 -3.056741 -1.538609 0.766129 9 1 0 -3.111190 2.516502 0.801245 10 1 0 -4.825826 1.494443 -0.960827 11 6 0 2.043622 1.233490 -0.029042 12 6 0 0.826534 1.914544 -0.065557 13 6 0 -0.372265 1.201856 -0.052205 14 6 0 -0.354307 -0.192605 -0.003516 15 6 0 0.862532 -0.873445 0.032510 16 6 0 2.061598 -0.160355 0.020143 17 1 0 2.596031 1.526393 -0.897346 18 1 0 0.809745 2.577222 0.774369 19 1 0 0.861867 -1.475562 0.917018 20 1 0 2.622386 -0.499382 -0.825716 21 1 0 -3.028906 -1.522291 -0.959821 22 1 0 -4.825658 -0.547971 0.747285 23 1 0 -4.852737 1.478981 0.765161 24 1 0 -3.083699 2.530990 -0.924734 25 1 0 0.827090 2.515729 -0.950700 26 1 0 2.578210 1.587037 0.827766 27 1 0 2.604117 -0.438744 0.899389 28 1 0 0.879557 -1.535227 -0.808118 29 1 0 -0.395749 -0.318443 1.058250 30 1 0 -1.907477 -0.445056 0.971536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.103311 3.529805 3.103392 1.993097 1.070000 10 H 1.993115 3.103220 3.529939 3.103358 1.993380 11 C 6.477224 5.523230 4.146942 3.915543 5.174670 12 C 5.523181 4.790570 3.404101 2.788725 3.915512 13 C 4.146987 3.404234 2.028801 1.499537 2.802838 14 C 3.915768 2.789136 1.500000 2.067212 3.438797 15 C 5.174890 3.915870 2.803177 3.438872 4.823731 16 C 6.331776 5.167063 3.915629 4.166000 5.544834 17 H 7.126877 6.198472 4.838978 4.557821 5.756859 18 H 5.862510 5.266386 3.927385 3.121532 4.046920 19 H 5.380536 4.081971 3.162372 3.953244 5.283320 20 H 6.934522 5.734952 4.550495 4.870038 6.237846 21 H 1.993374 1.070000 1.992989 3.102890 3.529087 22 H 1.070000 1.993403 3.102905 3.529562 3.103217 23 H 1.993115 3.103045 3.529299 3.102917 1.993380 24 H 3.102869 3.529183 3.103238 1.993097 1.070000 25 H 5.843829 5.237902 3.906563 3.129445 4.062740 26 H 7.141609 6.221880 4.855173 4.551978 5.745377 27 H 6.949254 5.759844 4.567328 4.864209 6.226882 28 H 5.360821 4.046215 3.137294 3.959501 5.295297 29 H 4.044924 2.951078 1.844732 2.398160 3.660970 30 H 2.604747 1.625621 1.070000 1.947227 2.816628 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103277 2.662648 0.000000 9 H 1.993366 3.912924 4.055629 0.000000 10 H 1.070000 2.027212 3.912983 2.662607 0.000000 11 C 6.331665 7.129688 5.859226 5.376577 6.937263 12 C 5.166875 6.201662 5.262679 4.076686 5.738219 13 C 3.915496 4.843156 3.922528 3.155690 4.554712 14 C 4.166042 4.562409 3.115642 3.948077 4.874121 15 C 5.544912 5.760537 4.042442 5.279504 6.241075 16 C 6.489551 6.942216 5.352894 5.876515 7.151032 17 H 6.939227 7.676052 6.641929 6.036382 7.422197 18 H 5.356357 6.647841 5.647110 3.921497 5.995246 19 H 5.880017 6.043225 3.922018 5.633397 6.685587 20 H 7.148274 7.422336 5.988860 6.679556 7.711644 21 H 3.102897 2.027507 1.726252 4.406810 3.511354 22 H 1.993119 1.726270 2.027507 3.511881 2.662537 23 H 1.070000 2.662721 3.511617 2.027495 1.726267 24 H 1.993366 3.511091 4.406969 1.726259 2.027495 25 H 5.355944 6.398242 5.871055 4.310378 5.744439 26 H 6.939104 7.884709 6.444077 5.764883 7.617570 27 H 7.147758 7.637523 5.768255 6.434893 7.899472 28 H 5.879797 5.768240 4.239423 5.910383 6.461703 29 H 4.325229 4.855659 2.941941 3.934029 5.195075 30 H 3.070734 3.488254 1.599643 3.201367 4.001555 11 12 13 14 15 11 C 0.000000 12 C 1.395160 0.000000 13 C 2.416205 1.394712 0.000000 14 C 2.790065 2.416260 1.395427 0.000000 15 C 2.416183 2.789946 2.416356 1.394825 0.000000 16 C 1.394829 2.416183 2.790080 2.416236 1.395138 17 H 1.070000 1.993403 3.103284 3.529643 3.103042 18 H 1.993374 1.070000 1.992989 3.103557 3.529908 19 H 3.103311 3.529805 3.103392 1.993097 1.070000 20 H 1.993115 3.103220 3.529939 3.103358 1.993380 21 H 5.847325 5.241751 3.911839 3.136250 4.068047 22 H 7.138858 6.218679 4.851164 4.547853 5.742155 23 H 6.946279 5.756207 4.562840 4.860138 6.223744 24 H 5.364251 4.050693 3.143211 3.964366 5.298984 25 H 1.993374 1.070000 1.992989 3.102890 3.529087 26 H 1.070000 1.993403 3.102905 3.529562 3.103217 27 H 1.993115 3.103045 3.529299 3.102917 1.993380 28 H 3.102869 3.529183 3.103238 1.993097 1.070000 29 H 3.088888 2.782652 1.882810 1.070000 1.715647 30 H 4.407931 3.757405 2.473306 1.851160 2.956051 16 17 18 19 20 16 C 0.000000 17 H 1.993119 0.000000 18 H 3.103277 2.662648 0.000000 19 H 1.993366 3.912924 4.055629 0.000000 20 H 1.070000 2.027212 3.912983 2.662607 0.000000 21 H 5.359891 6.398303 5.877811 4.320048 5.744687 22 H 6.936374 7.879674 6.444015 5.765169 7.612494 23 H 7.144964 7.632190 5.768008 6.434989 7.894446 24 H 5.883045 5.767955 4.248293 5.917094 6.461608 25 H 3.102897 2.027507 1.726252 4.406810 3.511354 26 H 1.993119 1.726270 2.027507 3.511881 2.662537 27 H 1.070000 2.662721 3.511617 2.027495 1.726267 28 H 1.993366 3.511091 4.406969 1.726259 2.027495 29 H 2.672305 4.022254 3.149394 1.714779 3.562473 30 H 4.091425 5.259365 4.068948 2.955364 4.873677 21 22 23 24 25 21 H 0.000000 22 H 2.663049 0.000000 23 H 3.912743 2.027212 0.000000 24 H 4.053803 3.912808 2.663074 0.000000 25 H 5.583403 6.650035 6.023243 3.910905 0.000000 26 H 6.656060 7.705972 7.431996 6.001626 2.663049 27 H 6.030064 7.432134 7.700672 6.670682 3.912743 28 H 3.911427 5.995284 6.664822 5.679359 4.053803 29 H 3.529217 4.446738 4.814704 4.390509 3.682898 30 H 2.479552 2.928594 3.524070 3.719703 4.465321 26 27 28 29 30 26 H 0.000000 27 H 2.027212 0.000000 28 H 3.912808 2.663074 0.000000 29 H 3.539549 3.006477 2.567158 0.000000 30 H 4.926607 4.512175 3.481839 1.519497 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 -3.160539 -0.683190 -0.053496 2 6 0 -1.947654 -1.372127 -0.080833 3 6 0 -0.744387 -0.667533 -0.050552 4 6 0 -0.753656 0.726721 0.005896 5 6 0 -1.966288 1.415444 0.032745 6 6 0 -3.169836 0.710445 0.003444 7 1 0 -3.705489 -0.967507 -0.929335 8 1 0 -1.944289 -2.039623 0.755431 9 1 0 -1.971171 2.012550 0.920630 10 1 0 -3.719231 1.057963 -0.846436 11 6 0 3.161725 0.724939 -0.029642 12 6 0 1.948788 1.414315 -0.025628 13 6 0 0.745609 0.708979 -0.016490 14 6 0 0.755013 -0.686410 -0.012559 15 6 0 1.967695 -1.375554 -0.017052 16 6 0 3.171160 -0.669851 -0.025197 17 1 0 3.702779 1.042040 -0.896596 18 1 0 1.949217 2.049888 0.835154 19 1 0 1.976496 -2.005630 0.847718 20 1 0 3.716722 -0.985114 -0.889993 21 1 0 -1.942649 -1.968298 -0.969346 22 1 0 -3.706647 -1.037987 0.795495 23 1 0 -3.719941 0.987486 0.878391 24 1 0 -1.969888 2.082049 -0.804228 25 1 0 1.939862 2.043479 -0.891060 26 1 0 3.711652 1.047601 0.829643 27 1 0 3.725146 -0.979556 0.836245 28 1 0 1.967498 -2.010210 -0.878511 29 1 0 0.728918 -0.845875 1.045169 30 1 0 -0.784766 -0.960315 0.977820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5602813 0.5948996 0.4962701 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.972553470272 -1.291042606899 -0.101093477497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.680532723314 -2.592944259380 -0.152752711022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.406686673264 -1.261455343254 -0.095529622537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.424203912200 1.373302864710 0.011142184441 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.715746310592 2.674801279388 0.061879238006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.990122540770 1.342546553563 0.006507744857 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.002359103134 -1.828323394088 -1.756189199183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.674173780522 -3.854329732163 1.427556870272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.724972719069 3.803168355343 1.739739418162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.028328777297 1.999260097861 -1.599533136060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 5.974795049381 1.369936449070 -0.056015517943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 3.682675782214 2.672667180324 -0.048430409673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.408996272059 1.339776996764 -0.031160827964 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 1.426768594266 -1.297127546395 -0.023733778863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.718405423908 -2.599420679569 -0.032223093678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 5.992623467251 -1.265834814961 -0.047615965657 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 6.997237977255 1.969169783643 -1.694320141656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 3.683486293669 3.873726302788 1.578212920624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 3.735036237618 -3.790090906632 1.601955592605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 7.023585759415 -1.861595283715 -1.681843126507 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -3.671075426777 -3.719544361590 -1.831798556462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -7.004547297476 -1.961510448541 1.503267382606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -7.029669555730 1.866078885287 1.659918804407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -3.722548995724 3.934503185358 -1.519770847158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 3.665808661697 3.861616263534 -1.683859324910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 7.014005782158 1.979678751083 1.567797155503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 7.039506136231 -1.851092051081 1.580273086119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 3.718032796412 -3.798746973674 -1.660144605828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.377454973305 -1.598472862573 1.975083698462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -1.482992714023 -1.814732051004 1.847811434185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 424.8414508757 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=921157. 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) = 0.438872339058 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0098 ********************************************************************** 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 -- -1.24239 -1.18923 -1.11679 -1.03915 -1.03244 Alpha occ. eigenvalues -- -0.95247 -0.87148 -0.82968 -0.76079 -0.73315 Alpha occ. eigenvalues -- -0.68015 -0.65165 -0.63798 -0.61106 -0.57210 Alpha occ. eigenvalues -- -0.56963 -0.56035 -0.55363 -0.53352 -0.52619 Alpha occ. eigenvalues -- -0.49710 -0.48226 -0.47916 -0.46758 -0.45332 Alpha occ. eigenvalues -- -0.42314 -0.40902 -0.39966 -0.39395 -0.39119 Alpha occ. eigenvalues -- -0.38365 -0.34186 -0.27213 Alpha virt. eigenvalues -- 0.04633 0.12130 0.14064 0.15182 0.15741 Alpha virt. eigenvalues -- 0.16653 0.17458 0.17890 0.17996 0.18601 Alpha virt. eigenvalues -- 0.19463 0.19559 0.19643 0.19682 0.20808 Alpha virt. eigenvalues -- 0.20957 0.21448 0.21946 0.22182 0.22753 Alpha virt. eigenvalues -- 0.22905 0.23671 0.24068 0.24148 0.24235 Alpha virt. eigenvalues -- 0.24657 0.25771 0.25807 0.25955 0.26104 Alpha virt. eigenvalues -- 0.26269 0.26470 0.26945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.24239 -1.18923 -1.11679 -1.03915 -1.03244 1 1 C 1S 0.18780 -0.30113 0.28476 -0.20949 -0.07538 2 1PX 0.06531 -0.06152 -0.00622 -0.06497 -0.06118 3 1PY 0.01289 -0.03715 0.07176 0.13952 0.11253 4 1PZ 0.00677 -0.00438 -0.00035 0.00157 0.00171 5 2 C 1S 0.25962 -0.27002 0.06319 -0.36183 -0.24803 6 1PX 0.04500 0.03250 -0.12798 0.03771 -0.00688 7 1PY 0.06749 -0.06808 0.02369 0.02515 0.00633 8 1PZ 0.02747 -0.01145 -0.01453 -0.01231 -0.00966 9 3 C 1S 0.39949 -0.14716 -0.24071 -0.04698 -0.11882 10 1PX 0.03262 0.12720 -0.13267 0.11455 0.08352 11 1PY 0.04954 0.00036 -0.04437 0.17635 0.04438 12 1PZ 0.06411 -0.01258 -0.04265 -0.01429 -0.01007 13 4 C 1S 0.28027 -0.11944 -0.12904 0.27906 0.02698 14 1PX 0.03251 0.10850 -0.13926 -0.01616 -0.07715 15 1PY -0.12372 0.01835 0.11611 0.06524 0.06297 16 1PZ 0.01345 -0.00186 -0.00842 -0.00133 0.00172 17 5 C 1S 0.14770 -0.22354 0.19992 0.37805 0.23989 18 1PX 0.01239 0.03769 -0.10358 0.00639 -0.05501 19 1PY -0.06590 0.06771 -0.02363 -0.00460 0.00320 20 1PZ 0.00182 0.00129 -0.00363 -0.00074 0.00003 21 6 C 1S 0.15469 -0.28339 0.33653 0.18397 0.20065 22 1PX 0.04531 -0.05297 0.02014 0.07829 0.03579 23 1PY -0.03677 0.04901 -0.03362 0.13925 0.08155 24 1PZ 0.00130 0.00060 -0.00254 0.00473 0.00282 25 7 H 1S 0.06826 -0.11773 0.12251 -0.09681 -0.03359 26 8 H 1S 0.11693 -0.10919 0.01320 -0.17802 -0.11865 27 9 H 1S 0.05458 -0.08430 0.08288 0.17088 0.10918 28 10 H 1S 0.05586 -0.11084 0.14452 0.08434 0.09365 29 11 C 1S 0.14176 0.29619 0.33063 0.06786 -0.26298 30 1PX -0.04238 -0.05616 -0.01827 -0.05852 0.06804 31 1PY -0.03321 -0.05092 -0.03557 0.09484 -0.13623 32 1PZ 0.00283 0.00188 -0.00087 -0.00032 0.00090 33 12 C 1S 0.13983 0.23837 0.19174 0.23934 -0.38293 34 1PX -0.01403 0.03702 0.10401 -0.03442 -0.05045 35 1PY -0.06247 -0.07222 -0.02161 -0.00469 -0.00440 36 1PZ 0.00462 0.00185 -0.00304 0.00043 0.00079 37 13 C 1S 0.27843 0.14459 -0.13592 0.24680 -0.12981 38 1PX -0.03710 0.10612 0.13662 -0.01866 -0.08182 39 1PY -0.12098 -0.02479 0.11589 0.03232 -0.09499 40 1PZ 0.01840 0.00358 -0.01379 -0.00062 0.00461 41 14 C 1S 0.38670 0.17133 -0.23856 0.01310 0.14364 42 1PX -0.04476 0.12194 0.13582 -0.06727 0.12053 43 1PY 0.05836 0.01160 -0.05072 0.13973 -0.10497 44 1PZ 0.05658 0.01462 -0.03778 -0.00967 0.02022 45 15 C 1S 0.23292 0.27883 0.07193 -0.22371 0.38348 46 1PX -0.04469 0.03004 0.12561 -0.04425 0.01011 47 1PY 0.06461 0.07411 0.02343 0.01813 -0.01298 48 1PZ 0.02055 0.00792 -0.01392 -0.00510 0.01263 49 16 C 1S 0.16861 0.31136 0.28552 -0.17316 0.16264 50 1PX -0.05949 -0.06471 0.00345 0.03014 -0.08215 51 1PY 0.01282 0.03944 0.06842 0.07612 -0.16398 52 1PZ 0.00549 0.00290 -0.00309 -0.00212 0.00469 53 17 H 1S 0.05110 0.11571 0.14193 0.03048 -0.12243 54 18 H 1S 0.05183 0.09002 0.07941 0.10847 -0.17433 55 19 H 1S 0.10321 0.11171 0.01880 -0.10974 0.18346 56 20 H 1S 0.06116 0.12156 0.12273 -0.08083 0.07422 57 21 H 1S 0.09150 -0.09954 0.02840 -0.16237 -0.10725 58 22 H 1S 0.07360 -0.12034 0.11991 -0.10073 -0.03623 59 23 H 1S 0.05816 -0.11209 0.14374 0.08362 0.09336 60 24 H 1S 0.05096 -0.08300 0.08482 0.17099 0.10889 61 25 H 1S 0.04832 0.08846 0.08130 0.10803 -0.17429 62 26 H 1S 0.05317 0.11701 0.14121 0.03025 -0.12193 63 27 H 1S 0.06566 0.12407 0.12049 -0.08258 0.07776 64 28 H 1S 0.08237 0.10272 0.03170 -0.10331 0.16899 65 29 H 1S 0.21724 0.08358 -0.12569 -0.01913 0.08412 66 30 H 1S 0.22474 -0.07856 -0.12185 -0.06977 -0.06734 6 7 8 9 10 O O O O O Eigenvalues -- -0.95247 -0.87148 -0.82968 -0.76079 -0.73315 1 1 C 1S 0.29478 -0.19184 0.18330 -0.19189 -0.10946 2 1PX -0.11349 0.14027 0.02673 0.01364 0.06057 3 1PY 0.05914 -0.11167 -0.15344 0.19526 -0.13211 4 1PZ -0.00201 -0.00087 -0.02641 0.02463 -0.01233 5 2 C 1S -0.11013 0.23647 0.05104 0.01282 0.20218 6 1PX -0.17077 0.07868 -0.20684 0.25100 -0.03997 7 1PY -0.01161 -0.06819 0.01290 0.03796 -0.21284 8 1PZ -0.01764 0.01017 -0.05015 0.03735 -0.01837 9 3 C 1S -0.21712 -0.03598 -0.15723 0.19512 -0.16517 10 1PX 0.12670 -0.16324 -0.05814 -0.10393 0.05337 11 1PY -0.02071 -0.16641 0.19455 -0.06600 -0.18865 12 1PZ -0.02688 0.00899 -0.08680 0.03713 -0.02597 13 4 C 1S -0.21753 -0.07238 0.31989 -0.10249 -0.24459 14 1PX 0.14280 -0.17497 0.05739 0.09539 0.11038 15 1PY 0.01438 0.13988 0.10718 -0.14309 0.12306 16 1PZ -0.00608 0.00873 -0.02822 -0.00043 -0.00036 17 5 C 1S -0.22094 0.25866 0.05639 -0.17561 0.11728 18 1PX -0.12120 0.03059 0.23994 -0.19399 -0.17650 19 1PY 0.00379 0.06844 -0.00564 -0.06946 0.18435 20 1PZ -0.00338 0.00571 -0.01440 0.00312 0.00368 21 6 C 1S 0.19694 -0.13589 -0.23690 0.24333 0.02956 22 1PX -0.13248 0.14050 0.05430 -0.09555 0.01322 23 1PY -0.12739 0.14963 -0.11238 0.06817 0.21406 24 1PZ -0.00723 0.00787 -0.01736 0.01304 0.00419 25 7 H 1S 0.15591 -0.10787 0.10852 -0.13264 -0.03667 26 8 H 1S -0.05234 0.13424 -0.00797 0.01033 0.16547 27 9 H 1S -0.09692 0.13787 0.01713 -0.09936 0.11895 28 10 H 1S 0.10613 -0.07683 -0.13246 0.14277 0.05217 29 11 C 1S -0.19894 -0.14632 -0.22683 -0.24465 -0.04278 30 1PX -0.12809 -0.14914 -0.04866 -0.09193 0.01253 31 1PY 0.11533 0.15015 -0.10706 -0.07355 -0.21923 32 1PZ 0.00209 0.00158 -0.01027 -0.01098 0.00741 33 12 C 1S 0.20295 0.26661 0.05676 0.17475 -0.10885 34 1PX -0.12194 -0.03765 -0.23043 -0.20055 -0.18488 35 1PY -0.00800 0.06723 -0.00330 0.06713 -0.18205 36 1PZ 0.00416 0.00281 -0.01089 -0.00840 0.00828 37 13 C 1S 0.21589 -0.06539 0.30332 0.11162 0.24521 38 1PX 0.13734 0.18188 -0.06465 0.08561 0.12030 39 1PY -0.01959 0.13945 0.11696 0.14969 -0.11213 40 1PZ 0.00639 0.00197 -0.02727 -0.01417 0.00973 41 14 C 1S 0.21894 -0.02398 -0.17180 -0.20333 0.15220 42 1PX 0.12297 0.16905 0.05783 -0.10587 0.04368 43 1PY 0.02814 -0.16365 0.17610 0.06587 0.19414 44 1PZ 0.02586 0.01319 -0.08494 -0.04894 0.02501 45 15 C 1S 0.11353 0.24855 0.04901 -0.01722 -0.20970 46 1PX -0.16258 -0.08149 0.20200 0.25472 -0.02687 47 1PY 0.01206 -0.06780 0.00666 -0.03720 0.21148 48 1PZ 0.01530 0.01056 -0.04285 -0.03663 0.01258 49 16 C 1S -0.27780 -0.19662 0.17627 0.19620 0.12223 50 1PX -0.11054 -0.14568 -0.02167 0.01996 0.06382 51 1PY -0.06291 -0.11948 -0.15043 -0.19575 0.12324 52 1PZ 0.00452 0.00370 -0.01619 -0.01667 0.00873 53 17 H 1S -0.10699 -0.08283 -0.12650 -0.14240 -0.06120 54 18 H 1S 0.08794 0.14099 0.02040 0.09759 -0.11206 55 19 H 1S 0.05183 0.13749 -0.00172 -0.01149 -0.16636 56 20 H 1S -0.14714 -0.11054 0.10404 0.13598 0.04443 57 21 H 1S -0.03445 0.11879 0.04330 -0.02644 0.17141 58 22 H 1S 0.15246 -0.10490 0.08950 -0.11669 -0.04371 59 23 H 1S 0.10459 -0.07544 -0.14496 0.15336 0.04788 60 24 H 1S -0.09376 0.13467 0.03056 -0.10480 0.12139 61 25 H 1S 0.08481 0.13782 0.03174 0.10621 -0.11740 62 26 H 1S -0.10560 -0.08182 -0.13714 -0.15435 -0.05470 63 27 H 1S -0.14416 -0.10849 0.08826 0.11947 0.05399 64 28 H 1S 0.03674 0.12542 0.04048 0.02482 -0.17621 65 29 H 1S 0.10174 0.02286 -0.15118 -0.11446 0.05336 66 30 H 1S -0.10685 0.03540 -0.15839 0.11215 -0.04466 11 12 13 14 15 O O O O O Eigenvalues -- -0.68015 -0.65165 -0.63798 -0.61106 -0.57210 1 1 C 1S 0.07360 -0.01958 0.00484 -0.14008 -0.07194 2 1PX -0.08434 0.04021 -0.20423 0.11353 -0.10864 3 1PY -0.04223 0.03715 -0.16266 -0.02047 0.14768 4 1PZ 0.24451 -0.30900 -0.07411 0.15315 0.00394 5 2 C 1S -0.09807 0.02978 0.00133 0.15776 0.02591 6 1PX -0.05048 0.01700 -0.03466 -0.04559 0.16131 7 1PY -0.01448 0.03008 -0.25463 -0.14658 -0.11171 8 1PZ 0.27168 -0.24858 -0.04604 -0.01020 0.20077 9 3 C 1S -0.07280 0.01845 0.00583 -0.10569 -0.10682 10 1PX 0.03808 -0.03671 0.25736 -0.06864 -0.17065 11 1PY -0.03984 0.01581 -0.09307 0.12871 -0.08005 12 1PZ 0.26031 -0.10042 -0.00213 -0.12722 0.15796 13 4 C 1S -0.01831 0.01241 -0.00556 0.15290 0.18179 14 1PX -0.02464 -0.00834 0.21602 0.20592 0.04757 15 1PY 0.08612 -0.02204 0.09198 -0.02890 0.22062 16 1PZ 0.16081 -0.06220 -0.01589 0.00087 -0.00383 17 5 C 1S 0.04111 -0.01926 0.03408 -0.10406 -0.07730 18 1PX 0.06822 -0.01180 -0.02291 -0.07595 0.23746 19 1PY 0.05098 -0.03254 0.26315 -0.06532 -0.02072 20 1PZ 0.18064 -0.19942 -0.04429 0.14660 -0.20326 21 6 C 1S -0.06517 0.02269 -0.02388 0.12652 0.06315 22 1PX -0.01212 0.01261 -0.18158 -0.08760 -0.22855 23 1PY -0.05145 0.00907 0.15045 0.13005 -0.08306 24 1PZ 0.21120 -0.28925 -0.06837 0.22367 -0.20870 25 7 H 1S -0.06173 0.13705 0.14400 -0.18264 -0.02423 26 8 H 1S 0.10093 -0.12790 0.08803 0.12830 0.17617 27 9 H 1S 0.13132 -0.12785 0.09241 0.01046 -0.15904 28 10 H 1S -0.14318 0.15813 0.12375 -0.00260 0.20905 29 11 C 1S -0.06553 -0.01746 -0.02219 0.12667 0.08879 30 1PX 0.01096 0.01052 0.17933 0.08934 0.12306 31 1PY -0.03314 0.00440 0.15243 0.12717 -0.10323 32 1PZ 0.20126 0.30935 -0.05865 0.19583 -0.13300 33 12 C 1S 0.04522 0.01424 0.03277 -0.10594 -0.08176 34 1PX -0.05982 -0.00651 0.02300 0.06516 -0.17916 35 1PY 0.06411 0.03251 0.26297 -0.06277 -0.11762 36 1PZ 0.17280 0.21627 -0.04268 0.13438 -0.11960 37 13 C 1S -0.02825 -0.01393 -0.00918 0.15690 0.16189 38 1PX 0.02323 -0.00637 -0.21962 -0.20036 -0.04484 39 1PY 0.09074 0.02100 0.08962 -0.01868 0.21061 40 1PZ 0.15697 0.07467 -0.01308 0.00380 0.00382 41 14 C 1S -0.06859 -0.02214 0.00577 -0.10965 -0.13646 42 1PX -0.04577 -0.01987 -0.25689 0.07917 0.16823 43 1PY -0.03461 -0.00726 -0.09639 0.11413 -0.06179 44 1PZ 0.25617 0.11700 -0.00145 -0.12536 0.12054 45 15 C 1S -0.08726 -0.02361 0.00527 0.15091 0.05469 46 1PX 0.05541 0.01671 0.03905 0.03563 -0.09685 47 1PY -0.00934 -0.01346 -0.25660 -0.13777 -0.05421 48 1PZ 0.25122 0.26358 -0.02908 -0.00038 0.12377 49 16 C 1S 0.07156 0.01390 0.00299 -0.13792 -0.07313 50 1PX 0.08116 0.03086 0.20221 -0.10766 -0.02435 51 1PY -0.03868 -0.01772 -0.16369 -0.00194 0.17173 52 1PZ 0.22848 0.32813 -0.05326 0.14024 -0.01285 53 17 H 1S -0.13622 -0.16759 0.11587 0.00726 0.13830 54 18 H 1S 0.13252 0.13153 0.09946 -0.00033 -0.15236 55 19 H 1S 0.09686 0.13516 0.09270 0.12394 0.11901 56 20 H 1S -0.05333 -0.15388 0.13427 -0.17504 -0.07140 57 21 H 1S -0.18190 0.13501 0.12145 0.13176 -0.05765 58 22 H 1S 0.19481 -0.19231 0.07335 -0.01544 -0.02627 59 23 H 1S 0.07808 -0.14856 0.04484 0.23638 -0.02135 60 24 H 1S -0.05027 0.07834 0.14889 -0.15018 0.06670 61 25 H 1S 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29 11 C 1S 0.04092 -0.08457 -0.01238 -0.00359 -0.03988 30 1PX -0.03199 0.20151 0.01856 0.03213 -0.09925 31 1PY 0.02598 0.12373 0.02052 0.00875 -0.12137 32 1PZ 0.13647 -0.00946 -0.06272 -0.13682 -0.08488 33 12 C 1S -0.04971 0.04968 0.00891 0.05439 -0.04702 34 1PX -0.00884 -0.02213 -0.02027 -0.01818 0.11521 35 1PY 0.01163 -0.31571 -0.05058 -0.01974 0.17656 36 1PZ 0.16868 -0.00026 0.15313 0.35895 0.08862 37 13 C 1S 0.25192 -0.03397 -0.02831 -0.10807 0.21121 38 1PX -0.13742 -0.32180 -0.04840 -0.00363 0.16852 39 1PY -0.16056 0.05185 -0.00201 0.06007 -0.11606 40 1PZ -0.08201 0.01463 -0.00299 -0.04470 -0.01059 41 14 C 1S -0.05077 0.02873 0.00102 0.05789 -0.21614 42 1PX -0.00382 0.19633 0.02157 -0.01865 -0.10430 43 1PY -0.22892 0.05958 0.01092 0.09089 -0.14049 44 1PZ 0.20994 -0.03268 -0.02339 -0.08472 -0.07608 45 15 C 1S 0.10719 -0.03852 0.02754 0.03288 -0.11166 46 1PX 0.05074 0.00976 0.01032 0.00540 -0.04481 47 1PY -0.00132 -0.20477 -0.03995 -0.04503 0.23706 48 1PZ -0.11677 0.00701 0.14781 0.36025 0.05273 49 16 C 1S 0.02102 0.06144 0.00152 -0.00443 -0.08450 50 1PX 0.10567 -0.17127 -0.01076 -0.01705 0.01364 51 1PY 0.00531 0.12946 0.02723 0.01811 -0.06237 52 1PZ -0.17802 0.00409 -0.11843 -0.26843 0.02550 53 17 H 1S 0.09237 -0.08699 -0.05729 -0.12230 0.03320 54 18 H 1S -0.10505 0.14439 -0.10070 -0.30919 -0.13003 55 19 H 1S 0.03392 -0.09078 -0.15059 -0.31612 0.12554 56 20 H 1S -0.20638 0.08338 -0.08119 -0.19465 0.03961 57 21 H 1S 0.17459 0.08028 0.21166 -0.12357 0.22958 58 22 H 1S -0.08062 -0.07200 0.25310 -0.09113 0.00654 59 23 H 1S 0.13274 0.06916 0.07199 -0.02965 0.15344 60 24 H 1S -0.17197 -0.15155 0.29466 -0.07691 0.01489 61 25 H 1S 0.17136 0.14728 0.14798 0.26527 0.00689 62 26 H 1S -0.13232 -0.07219 0.04233 0.09310 0.16073 63 27 H 1S 0.08657 0.07464 0.10422 0.22296 0.00224 64 28 H 1S -0.17128 -0.08734 0.07872 0.24318 0.23089 65 29 H 1S -0.21547 0.04204 0.01806 0.05435 0.12000 66 30 H 1S 0.20784 -0.04582 0.05979 -0.03066 0.11977 56 57 58 59 60 V V V V V Eigenvalues -- 0.24068 0.24148 0.24235 0.24657 0.25771 1 1 C 1S -0.05683 -0.09808 0.20165 0.23332 0.36634 2 1PX 0.00699 0.03956 -0.08255 -0.10110 -0.14217 3 1PY 0.01896 0.04057 -0.09308 -0.13398 -0.00336 4 1PZ -0.31324 0.11945 0.07588 -0.01924 -0.01712 5 2 C 1S 0.00812 -0.07411 0.10344 0.06556 0.07220 6 1PX -0.00882 -0.04802 0.10186 0.16705 0.14636 7 1PY 0.02189 0.06326 -0.07105 0.02376 -0.05393 8 1PZ 0.18847 -0.04489 -0.09220 -0.00401 -0.00554 9 3 C 1S -0.04026 -0.07616 0.05780 -0.21816 -0.26294 10 1PX 0.02377 -0.05321 0.07259 0.08670 -0.00707 11 1PY -0.00651 -0.10654 0.11001 0.01319 0.04197 12 1PZ -0.06209 0.00114 0.06514 -0.09119 -0.15771 13 4 C 1S 0.02793 0.13197 -0.13280 0.00283 0.07744 14 1PX -0.03985 -0.00593 0.03130 0.04126 -0.07656 15 1PY -0.00903 -0.03598 -0.00241 -0.13393 -0.05213 16 1PZ 0.04666 -0.04786 -0.02216 -0.00193 0.01584 17 5 C 1S -0.03161 -0.10436 0.15792 0.11038 -0.21517 18 1PX -0.02160 -0.08043 0.12216 0.11935 -0.02333 19 1PY 0.02980 -0.03694 0.06062 0.08951 -0.07961 20 1PZ -0.30944 0.15948 0.06280 -0.01021 -0.00638 21 6 C 1S -0.00120 -0.11031 0.16918 0.19398 -0.16064 22 1PX 0.01897 0.06811 -0.09567 -0.07166 0.12038 23 1PY -0.03973 -0.05258 0.10374 0.09905 0.12692 24 1PZ 0.37888 -0.16188 -0.08110 0.01093 0.01613 25 7 H 1S -0.19231 0.16610 -0.10942 -0.21196 -0.27206 26 8 H 1S -0.12906 0.09695 -0.01989 -0.03776 -0.07901 27 9 H 1S 0.24004 -0.04169 -0.16530 -0.09073 0.15279 28 10 H 1S 0.29310 -0.01501 -0.21540 -0.14903 0.11990 29 11 C 1S -0.01436 0.08328 -0.16315 0.22058 -0.00457 30 1PX -0.02273 0.04998 -0.10181 0.09047 0.03513 31 1PY -0.02345 0.03687 -0.10612 0.10393 -0.07791 32 1PZ 0.17791 0.33477 0.16382 0.01922 -0.00684 33 12 C 1S -0.03501 0.06937 -0.16369 0.15254 0.09027 34 1PX 0.02615 -0.05550 0.12632 -0.13738 0.02605 35 1PY 0.01325 0.02209 -0.04324 0.10363 0.01076 36 1PZ -0.12355 -0.28696 -0.11674 -0.02747 0.00464 37 13 C 1S 0.05397 -0.10951 0.15540 -0.03867 -0.05081 38 1PX 0.02324 0.01372 0.04789 -0.03578 -0.03447 39 1PY -0.02085 0.04320 -0.01630 -0.12252 0.09059 40 1PZ 0.00200 0.05876 0.02953 0.00866 -0.01258 41 14 C 1S -0.05159 0.07889 -0.10760 -0.18785 0.25167 42 1PX -0.01229 -0.04985 0.05631 -0.10443 -0.03932 43 1PY -0.03276 0.09429 -0.12753 0.03286 0.00272 44 1PZ -0.02932 -0.02185 -0.09583 -0.09370 0.15706 45 15 C 1S -0.00599 0.05817 -0.10183 0.07965 -0.01803 46 1PX 0.00443 -0.02244 0.08597 -0.17726 0.10980 47 1PY 0.03745 -0.04564 0.10244 0.01427 0.00954 48 1PZ 0.10456 0.15503 0.14437 0.01360 -0.01855 49 16 C 1S -0.04131 0.04302 -0.20091 0.24045 -0.19576 50 1PX -0.00464 0.01898 -0.07594 0.10601 -0.06779 51 1PY 0.00364 -0.02711 0.07819 -0.14541 0.04403 52 1PZ -0.16186 -0.27731 -0.15645 -0.02763 0.01644 53 17 H 1S 0.15408 0.17166 0.27426 -0.16279 -0.00154 54 18 H 1S 0.10641 0.15882 0.20073 -0.11317 -0.05873 55 19 H 1S -0.05809 -0.15936 -0.01028 -0.05466 0.04117 56 20 H 1S -0.09306 -0.23945 0.04698 -0.22963 0.15468 57 21 H 1S 0.14776 0.03756 -0.15931 -0.02497 -0.05772 58 22 H 1S 0.26336 -0.00573 -0.22077 -0.18822 -0.24446 59 23 H 1S -0.26548 0.21702 -0.08968 -0.15734 0.10356 60 24 H 1S -0.22364 0.19738 -0.08069 -0.11246 0.15439 61 25 H 1S -0.07953 -0.26893 0.03333 -0.15597 -0.05587 62 26 H 1S -0.10796 -0.31849 0.03486 -0.18959 0.00796 63 27 H 1S 0.14311 0.16449 0.27054 -0.18651 0.13070 64 28 H 1S 0.09941 0.05851 0.21273 -0.02415 -0.00187 65 29 H 1S 0.03674 -0.02135 0.11155 0.14929 -0.27351 66 30 H 1S 0.05401 0.02344 -0.06392 0.16081 0.28180 61 62 63 64 65 V V V V V Eigenvalues -- 0.25807 0.25955 0.26104 0.26269 0.26470 1 1 C 1S -0.12158 -0.08140 -0.23453 0.25554 0.15531 2 1PX 0.11241 -0.05402 0.00301 0.00907 0.02606 3 1PY -0.11648 0.14546 0.04665 -0.00815 0.02743 4 1PZ -0.01405 0.02583 0.02631 -0.02673 -0.01713 5 2 C 1S -0.23142 0.30710 0.26847 -0.28485 -0.16500 6 1PX -0.02514 -0.03575 -0.01005 0.00624 -0.00004 7 1PY 0.08041 -0.09708 -0.01599 0.01548 -0.01346 8 1PZ 0.04437 -0.05444 -0.04359 0.04412 0.02636 9 3 C 1S 0.00491 0.06893 -0.19739 0.20957 0.09035 10 1PX -0.11674 0.13342 0.05875 -0.07310 -0.08347 11 1PY -0.04903 0.10155 0.00757 -0.02227 0.00365 12 1PZ -0.01741 0.01714 -0.08430 0.11900 0.02029 13 4 C 1S -0.03085 -0.07489 0.01596 -0.05792 -0.09771 14 1PX 0.06615 -0.01150 0.03230 0.01818 0.12515 15 1PY -0.06334 0.07535 -0.10572 0.09373 -0.01255 16 1PZ 0.00264 0.00378 0.00061 -0.00642 0.00322 17 5 C 1S 0.08088 0.14563 0.18252 0.05070 0.34870 18 1PX 0.10643 -0.08125 0.01038 -0.04703 -0.02339 19 1PY 0.05972 0.00269 0.09450 -0.04632 0.03055 20 1PZ -0.00245 -0.00719 -0.00345 -0.00390 -0.01794 21 6 C 1S 0.30786 -0.27679 0.02562 -0.20209 -0.26541 22 1PX -0.13059 0.05895 -0.03144 0.01932 -0.03387 23 1PY -0.00482 -0.08008 -0.09075 0.02945 -0.04618 24 1PZ -0.00357 -0.00017 -0.00969 0.01482 0.01524 25 7 H 1S 0.07993 0.07113 0.16517 -0.17021 -0.09407 26 8 H 1S 0.12608 -0.17048 -0.14660 0.16086 0.07489 27 9 H 1S -0.05723 -0.08746 -0.13562 -0.01324 -0.19838 28 10 H 1S -0.22363 0.19674 -0.01178 0.13003 0.16782 29 11 C 1S 0.21562 0.34492 -0.18590 0.13840 -0.28705 30 1PX 0.13886 0.12066 -0.00324 0.03266 0.02425 31 1PY -0.08422 -0.00249 -0.12639 -0.06694 -0.02860 32 1PZ -0.00688 -0.00775 0.00156 -0.00957 0.01789 33 12 C 1S 0.19308 0.03343 0.27215 0.07152 0.31817 34 1PX -0.06216 -0.10124 0.04996 -0.03768 0.03086 35 1PY 0.06750 0.07551 0.07607 0.07537 0.01470 36 1PZ -0.00388 0.00098 -0.01206 -0.00254 -0.01788 37 13 C 1S -0.09680 0.04941 -0.04406 0.03897 -0.10603 38 1PX -0.08224 -0.05318 -0.03615 -0.01133 -0.10907 39 1PY 0.02725 -0.12121 -0.02240 -0.11234 0.00888 40 1PZ -0.00408 0.00064 0.00085 0.00680 0.00232 41 14 C 1S 0.21014 -0.10627 -0.04947 -0.21933 0.12763 42 1PX 0.05305 0.11900 -0.11421 -0.06780 0.09310 43 1PY -0.01360 -0.10912 0.04936 0.00774 0.00687 44 1PZ 0.09688 -0.02931 -0.01563 -0.12701 0.03970 45 15 C 1S -0.16636 -0.22013 0.33526 0.31638 -0.22449 46 1PX 0.11369 0.00503 0.04005 0.01473 -0.00458 47 1PY 0.06181 0.11309 -0.06476 -0.02471 -0.00784 48 1PZ 0.01260 0.03287 -0.04634 -0.03362 0.02927 49 16 C 1S -0.28091 -0.13562 -0.20686 -0.28602 0.21292 50 1PX -0.14727 -0.10313 0.01773 0.00106 -0.02484 51 1PY -0.04416 -0.13365 0.12716 0.03322 0.01844 52 1PZ 0.00811 -0.00427 0.02226 0.02284 -0.02082 53 17 H 1S -0.16126 -0.24373 0.13434 -0.08650 0.18153 54 18 H 1S -0.12817 -0.04019 -0.18182 -0.06576 -0.17683 55 19 H 1S 0.11350 0.13375 -0.18453 -0.18345 0.11062 56 20 H 1S 0.20913 0.08544 0.15369 0.19198 -0.13191 57 21 H 1S 0.19207 -0.25507 -0.19617 0.20711 0.10903 58 22 H 1S 0.09071 0.04332 0.12986 -0.13237 -0.06889 59 23 H 1S -0.21627 0.19007 -0.00408 0.11089 0.14361 60 24 H 1S -0.06481 -0.09953 -0.14728 -0.01773 -0.22810 61 25 H 1S -0.13791 -0.03963 -0.20159 -0.06900 -0.20469 62 26 H 1S -0.15045 -0.23128 0.13098 -0.07317 0.15617 63 27 H 1S 0.19587 0.09080 0.12093 0.15810 -0.10260 64 28 H 1S 0.12323 0.19332 -0.25563 -0.22359 0.14840 65 29 H 1S -0.17818 0.05418 0.03281 0.23521 -0.08320 66 30 H 1S 0.01585 -0.01739 0.16228 -0.22667 -0.04664 66 V Eigenvalues -- 0.26945 1 1 C 1S 0.03744 2 1PX 0.03097 3 1PY 0.00639 4 1PZ -0.00568 5 2 C 1S -0.06697 6 1PX 0.02236 7 1PY 0.02147 8 1PZ 0.00837 9 3 C 1S -0.17783 10 1PX -0.10130 11 1PY -0.08190 12 1PZ -0.06566 13 4 C 1S 0.09139 14 1PX 0.23455 15 1PY -0.17424 16 1PZ -0.00407 17 5 C 1S 0.38060 18 1PX -0.00690 19 1PY 0.08365 20 1PZ -0.01231 21 6 C 1S -0.15157 22 1PX -0.06526 23 1PY -0.07325 24 1PZ 0.00588 25 7 H 1S -0.01834 26 8 H 1S 0.02507 27 9 H 1S -0.23220 28 10 H 1S 0.08980 29 11 C 1S 0.16337 30 1PX -0.06605 31 1PY 0.07104 32 1PZ -0.00986 33 12 C 1S -0.38030 34 1PX -0.01315 35 1PY -0.08177 36 1PZ 0.01687 37 13 C 1S -0.09372 38 1PX 0.23223 39 1PY 0.16688 40 1PZ -0.00518 41 14 C 1S 0.16477 42 1PX -0.11888 43 1PY 0.09669 44 1PZ 0.05709 45 15 C 1S 0.10245 46 1PX 0.02109 47 1PY -0.02633 48 1PZ -0.01393 49 16 C 1S -0.05531 50 1PX 0.03614 51 1PY -0.00209 52 1PZ 0.00841 53 17 H 1S -0.09733 54 18 H 1S 0.23192 55 19 H 1S -0.04590 56 20 H 1S 0.02981 57 21 H 1S 0.05040 58 22 H 1S -0.01060 59 23 H 1S 0.07726 60 24 H 1S -0.25689 61 25 H 1S 0.25758 62 26 H 1S -0.08335 63 27 H 1S 0.01865 64 28 H 1S -0.07622 65 29 H 1S -0.11719 66 30 H 1S 0.12249 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02942 2 1PX -0.04856 1.05115 3 1PY -0.02467 0.03921 1.02404 4 1PZ -0.00049 0.00684 -0.00371 1.15535 5 2 C 1S 0.22403 0.43559 -0.18968 -0.00808 1.02448 6 1PX -0.36433 -0.49378 0.29647 0.01118 -0.01819 7 1PY 0.27162 0.40861 -0.10030 -0.00926 -0.05273 8 1PZ 0.01025 0.01490 -0.00632 0.07049 0.00338 9 3 C 1S -0.00062 -0.01768 -0.00654 0.00047 0.23853 10 1PX -0.01055 -0.00673 -0.00067 -0.00062 -0.34047 11 1PY -0.00785 0.01774 0.01308 -0.00041 -0.21753 12 1PZ -0.00022 0.01569 0.00045 -0.00202 -0.15124 13 4 C 1S -0.03399 -0.02622 -0.01855 -0.00045 0.00046 14 1PX 0.01925 0.00581 0.02341 0.00096 0.00689 15 1PY 0.01117 0.03212 -0.03137 -0.00200 0.00201 16 1PZ 0.00449 0.01374 -0.00412 0.00452 -0.00904 17 5 C 1S 0.00819 -0.00931 0.00689 0.00001 -0.02044 18 1PX -0.00907 0.01285 0.00739 0.00067 0.01740 19 1PY 0.00429 -0.00404 0.01949 0.00120 0.01942 20 1PZ -0.00055 -0.00196 0.00088 0.00012 0.00497 21 6 C 1S 0.21735 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0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.257674 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.266789 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 4.051169 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.173347 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.252059 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.259799 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.864124 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854610 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 0.877303 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862388 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851098 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868535 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868550 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847213 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 0.845752 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868723 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.868546 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.852063 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.837584 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825265 Mulliken charges: 1 1 C -0.259964 2 C -0.246557 3 C -0.196652 4 C -0.064957 5 C -0.259242 6 C -0.258622 7 H 0.138362 8 H 0.119372 9 H 0.144649 10 H 0.136203 11 C -0.257674 12 C -0.266789 13 C -0.051169 14 C -0.173347 15 C -0.252059 16 C -0.259799 17 H 0.135876 18 H 0.145390 19 H 0.122697 20 H 0.137612 21 H 0.148902 22 H 0.131465 23 H 0.131450 24 H 0.152787 25 H 0.154248 26 H 0.131277 27 H 0.131454 28 H 0.147937 29 H 0.162416 30 H 0.174735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009863 2 C 0.021717 3 C -0.021916 4 C -0.064957 5 C 0.038194 6 C 0.009030 11 C 0.009480 12 C 0.032849 13 C -0.051169 14 C -0.010931 15 C 0.018575 16 C 0.009266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0544 Y= -0.5234 Z= 1.5381 Tot= 1.6256 N-N= 4.248414508757D+02 E-N=-7.620819527725D+02 KE=-4.460753350296D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.242390 -1.304277 2 O -1.189226 -1.242433 3 O -1.116791 -1.162119 4 O -1.039145 -1.092401 5 O -1.032438 -1.084758 6 O -0.952471 -0.994533 7 O -0.871476 -0.897718 8 O -0.829681 -0.862584 9 O -0.760793 -0.791273 10 O -0.733146 -0.762937 11 O -0.680146 -0.716970 12 O -0.651649 -0.685093 13 O -0.637982 -0.649185 14 O -0.611063 -0.660988 15 O -0.572096 -0.595847 16 O -0.569628 -0.587181 17 O -0.560348 -0.563760 18 O -0.553634 -0.590988 19 O -0.533518 -0.577237 20 O -0.526188 -0.570286 21 O -0.497099 -0.487360 22 O -0.482257 -0.501049 23 O -0.479157 -0.529703 24 O -0.467575 -0.481680 25 O -0.453321 -0.470211 26 O -0.423141 -0.469108 27 O -0.409023 -0.428814 28 O -0.399664 -0.438576 29 O -0.393954 -0.460825 30 O -0.391189 -0.455252 31 O -0.383655 -0.402051 32 O -0.341855 -0.413660 33 O -0.272134 -0.372911 34 V 0.046327 -0.314170 35 V 0.121305 -0.265419 36 V 0.140644 -0.250245 37 V 0.151823 -0.220996 38 V 0.157413 -0.245344 39 V 0.166527 -0.214338 40 V 0.174580 -0.229308 41 V 0.178896 -0.204136 42 V 0.179964 -0.181056 43 V 0.186006 -0.199510 44 V 0.194631 -0.251274 45 V 0.195587 -0.264452 46 V 0.196425 -0.219723 47 V 0.196818 -0.237643 48 V 0.208083 -0.250915 49 V 0.209567 -0.254812 50 V 0.214484 -0.255807 51 V 0.219461 -0.244551 52 V 0.221817 -0.195760 53 V 0.227526 -0.247147 54 V 0.229046 -0.246449 55 V 0.236706 -0.226289 56 V 0.240676 -0.232317 57 V 0.241484 -0.234986 58 V 0.242354 -0.244829 59 V 0.246569 -0.238981 60 V 0.257714 -0.248246 61 V 0.258071 -0.242481 62 V 0.259551 -0.237694 63 V 0.261035 -0.253494 64 V 0.262689 -0.257026 65 V 0.264700 -0.256283 66 V 0.269451 -0.228249 Total kinetic energy from orbitals=-4.460753350296D+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 -0.088397593 -0.051321418 -0.002002197 2 6 0.004000823 -0.132879083 -0.066036898 3 6 0.036215649 -0.026146306 -0.002524790 4 6 0.161683290 0.057647070 -0.027040643 5 6 0.068437928 0.101886515 0.004476922 6 6 -0.088260699 0.049031886 -0.000472939 7 1 -0.024870284 -0.015295985 -0.024861377 8 1 -0.002540767 -0.034697468 0.022471078 9 1 0.003193132 0.029600913 0.024974328 10 1 -0.025257935 0.015177881 -0.024445113 11 6 0.086991976 0.051556594 -0.000505981 12 6 -0.069215893 0.100073368 -0.000693560 13 6 -0.156940757 0.069585377 -0.028752763 14 6 -0.037121211 -0.020553902 -0.002851037 15 6 -0.010906551 -0.131790281 -0.050658528 16 6 0.089321707 -0.049090869 0.002599794 17 1 0.025501906 0.014770421 -0.024441334 18 1 -0.004468989 0.030705987 0.023499078 19 1 0.000857910 -0.031590973 0.023662811 20 1 0.025936413 -0.015669865 -0.023467217 21 1 0.001120926 -0.031212235 -0.026891198 22 1 -0.025920785 -0.015960603 0.023301375 23 1 -0.026184165 0.014818327 0.023620034 24 1 0.004831124 0.029313631 -0.024945274 25 1 -0.005058183 0.027964921 -0.026348990 26 1 0.025171371 0.016527104 0.023581937 27 1 0.025626948 -0.014218354 0.024640795 28 1 0.000204758 -0.032127903 -0.025133094 29 1 -0.006471157 -0.005107901 0.089108029 30 1 0.012519107 -0.000996849 0.096136754 ------------------------------------------------------------------- Cartesian Forces: Max 0.161683290 RMS 0.049369407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175981519 RMS 0.040533793 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 --- 0.01491 0.01561 0.01879 0.01954 0.02011 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.03222 Eigenvalues --- 0.03366 0.03759 0.03801 0.03955 0.04443 Eigenvalues --- 0.04443 0.04654 0.04664 0.04670 0.06046 Eigenvalues --- 0.06046 0.06176 0.06182 0.06339 0.06340 Eigenvalues --- 0.06721 0.06725 0.08843 0.09165 0.09347 Eigenvalues --- 0.09728 0.10237 0.10237 0.10238 0.10238 Eigenvalues --- 0.10238 0.10239 0.11025 0.11026 0.11226 Eigenvalues --- 0.11424 0.12566 0.12822 0.13390 0.13394 Eigenvalues --- 0.22123 0.22123 0.22663 0.22707 0.24329 Eigenvalues --- 0.24505 0.24892 0.29998 0.32383 0.36761 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.41879 0.42272 Eigenvalues --- 0.42359 0.44668 0.46393 0.46448 0.46452 Eigenvalues --- 0.46466 0.46466 0.46496 0.46497 RFO step: Lambda=-4.06354842D-01 EMin= 1.49093112D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04733804 RMS(Int)= 0.00021258 Iteration 2 RMS(Cart)= 0.00036087 RMS(Int)= 0.00007890 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.16428 0.00000 0.08300 0.08312 2.71959 R2 2.63584 0.17485 0.00000 0.08803 0.08809 2.72394 R3 2.02201 0.03714 0.00000 0.02076 0.02076 2.04277 R4 2.02201 0.03697 0.00000 0.02067 0.02067 2.04268 R5 2.63562 0.17093 0.00000 0.08558 0.08563 2.72125 R6 2.02201 0.03878 0.00000 0.02168 0.02168 2.04369 R7 2.02201 0.04007 0.00000 0.02240 0.02240 2.04440 R8 2.63697 0.12832 0.00000 0.06353 0.06351 2.70049 R9 2.83459 0.06025 0.00000 0.03747 0.03781 2.87239 R10 2.02201 0.09273 0.00000 0.05184 0.05184 2.07384 R11 2.63584 0.08916 0.00000 0.04367 0.04356 2.67939 R12 2.83371 -0.07073 0.00000 -0.04373 -0.04406 2.78965 R13 2.63643 0.17135 0.00000 0.08546 0.08540 2.72183 R14 2.02201 0.03749 0.00000 0.02096 0.02096 2.04296 R15 2.02201 0.03754 0.00000 0.02099 0.02099 2.04299 R16 2.02201 0.03705 0.00000 0.02071 0.02071 2.04272 R17 2.02201 0.03692 0.00000 0.02064 0.02064 2.04265 R18 2.63647 0.17134 0.00000 0.08553 0.08549 2.72196 R19 2.63584 0.17598 0.00000 0.08859 0.08865 2.72450 R20 2.02201 0.03704 0.00000 0.02071 0.02071 2.04271 R21 2.02201 0.03692 0.00000 0.02064 0.02064 2.04265 R22 2.63562 0.08992 0.00000 0.04412 0.04401 2.67964 R23 2.02201 0.03753 0.00000 0.02098 0.02098 2.04299 R24 2.02201 0.03751 0.00000 0.02097 0.02097 2.04297 R25 2.63697 0.13019 0.00000 0.06446 0.06435 2.70133 R26 2.63584 0.15533 0.00000 0.07773 0.07778 2.71361 R27 2.02201 0.08927 0.00000 0.04991 0.04991 2.07191 R28 2.63643 0.16493 0.00000 0.08325 0.08335 2.71978 R29 2.02201 0.03734 0.00000 0.02087 0.02087 2.04288 R30 2.02201 0.03962 0.00000 0.02215 0.02215 2.04415 R31 2.02201 0.03711 0.00000 0.02074 0.02074 2.04275 R32 2.02201 0.03694 0.00000 0.02065 0.02065 2.04266 A1 2.09437 -0.00417 0.00000 -0.00053 -0.00035 2.09402 A2 1.87078 0.00325 0.00000 0.00185 0.00178 1.87256 A3 1.87078 0.00081 0.00000 -0.00003 -0.00006 1.87072 A4 1.87078 0.00077 0.00000 -0.00018 -0.00024 1.87054 A5 1.87078 0.00442 0.00000 0.00297 0.00293 1.87372 A6 1.87699 -0.00568 0.00000 -0.00480 -0.00477 1.87221 A7 2.09455 -0.03086 0.00000 -0.01982 -0.01961 2.07493 A8 1.87074 0.00891 0.00000 0.00575 0.00578 1.87653 A9 1.87074 0.01045 0.00000 0.00686 0.00677 1.87752 A10 1.87074 0.01181 0.00000 0.00803 0.00798 1.87872 A11 1.87074 0.01063 0.00000 0.00722 0.00719 1.87794 A12 1.87696 -0.01036 0.00000 -0.00785 -0.00787 1.86909 A13 2.09429 0.02191 0.00000 0.01373 0.01355 2.10784 A14 2.59941 0.00768 0.00000 0.00505 0.00488 2.60429 A15 1.42030 0.01553 0.00000 0.01487 0.01484 1.43514 A16 1.58899 -0.02916 0.00000 -0.01835 -0.01809 1.57090 A17 1.80726 -0.00162 0.00000 -0.00176 -0.00196 1.80530 A18 1.58073 -0.00440 0.00000 -0.00442 -0.00449 1.57624 A19 2.09429 0.01596 0.00000 0.00941 0.00936 2.10365 A20 1.55173 0.02894 0.00000 0.01813 0.01793 1.56965 A21 2.63696 -0.04490 0.00000 -0.02754 -0.02729 2.60967 A22 2.09448 -0.00796 0.00000 -0.00713 -0.00732 2.08716 A23 1.87076 -0.00023 0.00000 0.00017 0.00024 1.87100 A24 1.87076 0.00049 0.00000 0.00042 0.00049 1.87125 A25 1.87076 0.00959 0.00000 0.00823 0.00823 1.87899 A26 1.87076 0.00429 0.00000 0.00370 0.00380 1.87456 A27 1.87697 -0.00666 0.00000 -0.00578 -0.00582 1.87115 A28 2.09440 0.00510 0.00000 0.00434 0.00433 2.09872 A29 1.87078 -0.00095 0.00000 -0.00084 -0.00085 1.86993 A30 1.87078 0.00076 0.00000 0.00091 0.00091 1.87169 A31 1.87078 -0.00209 0.00000 -0.00179 -0.00176 1.86901 A32 1.87078 0.00054 0.00000 0.00069 0.00066 1.87144 A33 1.87698 -0.00443 0.00000 -0.00428 -0.00428 1.87270 A34 2.09437 0.00440 0.00000 0.00406 0.00405 2.09841 A35 1.87078 -0.00144 0.00000 -0.00137 -0.00136 1.86942 A36 1.87078 0.00034 0.00000 0.00046 0.00044 1.87123 A37 1.87078 -0.00065 0.00000 -0.00071 -0.00071 1.87007 A38 1.87078 0.00087 0.00000 0.00092 0.00092 1.87170 A39 1.87699 -0.00453 0.00000 -0.00432 -0.00432 1.87267 A40 2.09455 -0.01078 0.00000 -0.00876 -0.00893 2.08562 A41 1.87074 0.00936 0.00000 0.00801 0.00804 1.87879 A42 1.87074 0.00609 0.00000 0.00480 0.00486 1.87561 A43 1.87074 0.00093 0.00000 0.00080 0.00088 1.87162 A44 1.87074 0.00107 0.00000 0.00077 0.00084 1.87158 A45 1.87696 -0.00699 0.00000 -0.00593 -0.00597 1.87099 A46 2.59950 -0.03650 0.00000 -0.02210 -0.02182 2.57768 A47 1.58932 0.02068 0.00000 0.01264 0.01236 1.60169 A48 2.09429 0.01581 0.00000 0.00945 0.00945 2.10374 A49 1.55140 -0.02048 0.00000 -0.01243 -0.01220 1.53920 A50 2.63665 -0.00489 0.00000 -0.00330 -0.00341 2.63324 A51 1.57333 0.00100 0.00000 0.00051 0.00054 1.57387 A52 2.09429 0.02494 0.00000 0.01528 0.01511 2.10940 A53 1.72303 0.00157 0.00000 0.00198 0.00193 1.72496 A54 1.52153 0.00457 0.00000 0.00519 0.00519 1.52672 A55 2.09448 -0.03070 0.00000 -0.01984 -0.01967 2.07481 A56 1.87076 0.01013 0.00000 0.00665 0.00662 1.87738 A57 1.87076 0.01065 0.00000 0.00726 0.00724 1.87800 A58 1.87076 0.01048 0.00000 0.00700 0.00700 1.87776 A59 1.87076 0.01004 0.00000 0.00668 0.00664 1.87740 A60 1.87697 -0.00996 0.00000 -0.00750 -0.00752 1.86945 A61 2.09440 -0.00366 0.00000 -0.00019 -0.00003 2.09436 A62 1.87078 0.00090 0.00000 -0.00010 -0.00015 1.87063 A63 1.87078 0.00401 0.00000 0.00270 0.00266 1.87344 A64 1.87078 0.00271 0.00000 0.00148 0.00142 1.87220 A65 1.87078 0.00104 0.00000 0.00013 0.00010 1.87087 A66 1.87698 -0.00561 0.00000 -0.00476 -0.00474 1.87224 D1 0.00056 0.00230 0.00000 0.00236 0.00236 0.00293 D2 2.13679 0.00369 0.00000 0.00388 0.00393 2.14073 D3 -2.13566 0.00117 0.00000 0.00097 0.00101 -2.13465 D4 2.13675 0.00317 0.00000 0.00336 0.00334 2.14010 D5 -2.01021 0.00455 0.00000 0.00488 0.00491 -2.00529 D6 0.00053 0.00203 0.00000 0.00197 0.00199 0.00251 D7 -2.13562 -0.00141 0.00000 -0.00129 -0.00133 -2.13696 D8 0.00060 -0.00002 0.00000 0.00023 0.00024 0.00084 D9 2.01133 -0.00254 0.00000 -0.00268 -0.00269 2.00865 D10 0.00026 0.00284 0.00000 0.00271 0.00265 0.00291 D11 2.13645 0.00290 0.00000 0.00269 0.00266 2.13911 D12 -2.13594 -0.00231 0.00000 -0.00222 -0.00226 -2.13819 D13 -2.13593 0.00077 0.00000 0.00072 0.00068 -2.13524 D14 0.00027 0.00082 0.00000 0.00071 0.00070 0.00096 D15 2.01106 -0.00438 0.00000 -0.00421 -0.00422 2.00684 D16 2.13645 0.00479 0.00000 0.00489 0.00489 2.14133 D17 -2.01054 0.00484 0.00000 0.00488 0.00490 -2.00564 D18 0.00025 -0.00036 0.00000 -0.00003 -0.00002 0.00024 D19 -0.00099 -0.00927 0.00000 -0.00907 -0.00903 -0.01002 D20 3.09336 0.01052 0.00000 0.01081 0.01094 3.10431 D21 1.75695 -0.00344 0.00000 -0.00342 -0.00331 1.75364 D22 -2.13722 -0.00924 0.00000 -0.00949 -0.00951 -2.14672 D23 0.95714 0.01055 0.00000 0.01040 0.01047 0.96760 D24 -0.37927 -0.00342 0.00000 -0.00383 -0.00379 -0.38306 D25 2.13523 -0.00822 0.00000 -0.00786 -0.00788 2.12735 D26 -1.05360 0.01157 0.00000 0.01202 0.01209 -1.04151 D27 -2.39001 -0.00240 0.00000 -0.00221 -0.00217 -2.39217 D28 0.00060 0.01107 0.00000 0.01072 0.01073 0.01133 D29 -3.12570 0.01176 0.00000 0.01101 0.01098 -3.11472 D30 -3.11662 0.00055 0.00000 0.00025 0.00031 -3.11631 D31 0.04026 0.00123 0.00000 0.00054 0.00057 0.04083 D32 -1.53122 -0.01105 0.00000 -0.00876 -0.00867 -1.53989 D33 1.62567 -0.01036 0.00000 -0.00847 -0.00842 1.61725 D34 3.13924 -0.01583 0.00000 -0.01644 -0.01640 3.12283 D35 0.05249 -0.00214 0.00000 -0.00220 -0.00223 0.05027 D36 -1.42094 -0.01427 0.00000 -0.01447 -0.01448 -1.43541 D37 -0.04327 0.00185 0.00000 0.00112 0.00108 -0.04219 D38 -3.13001 0.01554 0.00000 0.01536 0.01526 -3.11475 D39 1.67974 0.00341 0.00000 0.00309 0.00301 1.68275 D40 -1.85077 0.00399 0.00000 0.00324 0.00328 -1.84749 D41 1.34567 0.01768 0.00000 0.01748 0.01745 1.36312 D42 -0.12776 0.00554 0.00000 0.00521 0.00520 -0.12256 D43 0.00023 -0.00590 0.00000 -0.00563 -0.00553 -0.00530 D44 2.13644 0.00118 0.00000 0.00054 0.00055 2.13700 D45 -2.13598 -0.00637 0.00000 -0.00585 -0.00580 -2.14179 D46 3.11018 -0.00477 0.00000 -0.00467 -0.00456 3.10562 D47 -1.03679 0.00231 0.00000 0.00151 0.00153 -1.03526 D48 0.97397 -0.00524 0.00000 -0.00488 -0.00483 0.96914 D49 3.11349 0.00051 0.00000 0.00029 0.00027 3.11376 D50 -0.04328 -0.00015 0.00000 -0.00012 -0.00015 -0.04344 D51 -0.00070 -0.00074 0.00000 -0.00071 -0.00072 -0.00142 D52 3.12571 -0.00140 0.00000 -0.00112 -0.00114 3.12457 D53 -0.00066 -0.00106 0.00000 -0.00107 -0.00111 -0.00177 D54 -2.13685 -0.00167 0.00000 -0.00152 -0.00157 -2.13842 D55 2.13554 0.00420 0.00000 0.00396 0.00391 2.13945 D56 -2.13687 -0.00335 0.00000 -0.00332 -0.00328 -2.14015 D57 2.01012 -0.00396 0.00000 -0.00377 -0.00374 2.00639 D58 -0.00067 0.00191 0.00000 0.00171 0.00175 0.00107 D59 2.13556 -0.00244 0.00000 -0.00246 -0.00247 2.13309 D60 -0.00064 -0.00305 0.00000 -0.00291 -0.00292 -0.00356 D61 -2.01143 0.00283 0.00000 0.00257 0.00256 -2.00888 D62 0.00056 0.00096 0.00000 0.00104 0.00106 0.00163 D63 2.13679 0.00258 0.00000 0.00278 0.00275 2.13954 D64 -2.13566 0.00204 0.00000 0.00218 0.00220 -2.13347 D65 2.13675 0.00202 0.00000 0.00183 0.00186 2.13861 D66 -2.01021 0.00364 0.00000 0.00357 0.00354 -2.00666 D67 0.00053 0.00310 0.00000 0.00297 0.00299 0.00352 D68 -2.13562 -0.00375 0.00000 -0.00360 -0.00357 -2.13920 D69 0.00060 -0.00213 0.00000 -0.00186 -0.00189 -0.00128 D70 2.01133 -0.00267 0.00000 -0.00246 -0.00244 2.00890 D71 0.00026 -0.00184 0.00000 -0.00192 -0.00189 -0.00163 D72 2.13645 -0.00003 0.00000 -0.00012 -0.00009 2.13636 D73 -2.13594 -0.00411 0.00000 -0.00434 -0.00434 -2.14028 D74 -2.13593 -0.00251 0.00000 -0.00238 -0.00237 -2.13830 D75 0.00027 -0.00070 0.00000 -0.00058 -0.00057 -0.00031 D76 2.01106 -0.00478 0.00000 -0.00481 -0.00482 2.00624 D77 2.13645 0.00262 0.00000 0.00250 0.00252 2.13897 D78 -2.01054 0.00443 0.00000 0.00430 0.00431 -2.00623 D79 0.00025 0.00035 0.00000 0.00007 0.00006 0.00032 D80 3.12307 0.00309 0.00000 0.00358 0.00353 3.12660 D81 -0.00099 0.00401 0.00000 0.00414 0.00411 0.00312 D82 0.98685 -0.00264 0.00000 -0.00167 -0.00168 0.98516 D83 -2.13722 -0.00172 0.00000 -0.00111 -0.00110 -2.13832 D84 -1.02389 0.00446 0.00000 0.00440 0.00437 -1.01951 D85 2.13523 0.00538 0.00000 0.00497 0.00495 2.14019 D86 0.04027 0.00128 0.00000 0.00057 0.00059 0.04086 D87 -3.13195 -0.00707 0.00000 -0.00782 -0.00790 -3.13985 D88 -1.53012 0.00345 0.00000 0.00200 0.00198 -1.52814 D89 -3.11037 0.00026 0.00000 -0.00005 -0.00005 -3.11042 D90 0.00060 -0.00809 0.00000 -0.00845 -0.00854 -0.00794 D91 1.60243 0.00242 0.00000 0.00138 0.00134 1.60377 D92 3.07849 -0.00947 0.00000 -0.00941 -0.00947 3.06902 D93 -1.06848 -0.00871 0.00000 -0.00852 -0.00855 -1.07703 D94 0.94228 -0.01008 0.00000 -0.01040 -0.01043 0.93185 D95 0.00023 0.00723 0.00000 0.00758 0.00759 0.00782 D96 2.13644 0.00799 0.00000 0.00847 0.00851 2.14495 D97 -2.13598 0.00662 0.00000 0.00659 0.00663 -2.12935 D98 -1.71795 0.00189 0.00000 0.00176 0.00168 -1.71627 D99 0.41826 0.00265 0.00000 0.00265 0.00260 0.42086 D100 2.42902 0.00128 0.00000 0.00077 0.00072 2.42974 D101 -0.00066 -0.00225 0.00000 -0.00239 -0.00239 -0.00304 D102 -2.13685 -0.00317 0.00000 -0.00342 -0.00342 -2.14027 D103 2.13554 0.00147 0.00000 0.00129 0.00131 2.13685 D104 -2.13687 -0.00283 0.00000 -0.00311 -0.00312 -2.13999 D105 2.01012 -0.00376 0.00000 -0.00414 -0.00415 2.00597 D106 -0.00067 0.00088 0.00000 0.00057 0.00058 -0.00009 D107 2.13556 -0.00134 0.00000 -0.00112 -0.00113 2.13443 D108 -0.00064 -0.00226 0.00000 -0.00215 -0.00216 -0.00280 D109 -2.01143 0.00238 0.00000 0.00256 0.00257 -2.00886 Item Value Threshold Converged? Maximum Force 0.175982 0.000450 NO RMS Force 0.040534 0.000300 NO Maximum Displacement 0.170323 0.001800 NO RMS Displacement 0.047311 0.001200 NO Predicted change in Energy=-1.573235D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.340747 -0.227141 -0.110994 2 6 0 -3.100400 -0.956760 -0.092828 3 6 0 -1.862044 -0.222714 -0.056485 4 6 0 -1.859122 1.206308 -0.050939 5 6 0 -3.078793 1.929148 -0.067366 6 6 0 -4.328806 1.214181 -0.096448 7 1 0 -4.880443 -0.532954 -0.996285 8 1 0 -3.119611 -1.610027 0.768831 9 1 0 -3.085155 2.565363 0.806673 10 1 0 -4.864154 1.546062 -0.974930 11 6 0 2.085211 1.271686 -0.033277 12 6 0 0.817958 1.955477 -0.068598 13 6 0 -0.382910 1.201602 -0.050666 14 6 0 -0.343321 -0.226212 0.005847 15 6 0 0.909290 -0.927720 0.035831 16 6 0 2.131800 -0.168394 0.017878 17 1 0 2.636118 1.577375 -0.911642 18 1 0 0.785646 2.629580 0.775988 19 1 0 0.918628 -1.540851 0.926135 20 1 0 2.702970 -0.499964 -0.837890 21 1 0 -3.080336 -1.588805 -0.970621 22 1 0 -4.915789 -0.553488 0.744138 23 1 0 -4.898674 1.530583 0.765836 24 1 0 -3.055869 2.575754 -0.933488 25 1 0 0.801692 2.562580 -0.962984 26 1 0 2.623764 1.640456 0.828327 27 1 0 2.690545 -0.441447 0.901988 28 1 0 0.929009 -1.598353 -0.812686 29 1 0 -0.384904 -0.352844 1.094124 30 1 0 -1.912342 -0.481750 1.008750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439143 0.000000 3 C 2.479307 1.440025 0.000000 4 C 2.866504 2.494272 1.429036 0.000000 5 C 2.498803 2.886102 2.472066 1.417874 0.000000 6 C 1.441444 2.494389 2.855027 2.470116 1.440332 7 H 1.080987 2.040685 3.176509 3.612076 3.189167 8 H 2.043927 1.081472 2.046279 3.192585 3.636846 9 H 3.196358 3.635201 3.164556 2.021308 1.081090 10 H 2.040732 3.186385 3.603439 3.162184 2.039103 11 C 6.598898 5.644474 4.220733 3.944914 5.205800 12 C 5.601594 4.882135 3.453559 2.779986 3.896840 13 C 4.208256 3.470599 2.053423 1.476219 2.792380 14 C 3.999134 2.853932 1.520006 2.086383 3.483353 15 C 5.298609 4.011859 2.861092 3.496528 4.906847 16 C 6.474096 5.292419 3.994905 4.221611 5.617582 17 H 7.250790 6.324550 4.919865 4.591915 5.787638 18 H 5.935276 5.358921 3.979806 3.115174 4.016932 19 H 5.519284 4.187128 3.230350 4.027089 5.385844 20 H 7.086378 5.868806 4.639699 4.933897 6.318471 21 H 2.044926 1.081852 2.045993 3.185881 3.632061 22 H 1.080938 2.039308 3.174235 3.615556 3.193208 23 H 2.041986 3.187156 3.601580 3.164040 2.040845 24 H 3.191179 3.631439 3.166350 2.021504 1.081106 25 H 5.912115 5.326279 3.959178 3.122696 4.032559 26 H 7.271496 6.352961 4.937283 4.588884 5.779686 27 H 7.107118 5.898326 4.657529 4.931798 6.312260 28 H 5.490257 4.143184 3.202218 4.027413 5.390848 29 H 4.137246 3.024481 1.876906 2.432168 3.716663 30 H 2.686224 1.688369 1.097431 1.993819 2.886359 6 7 8 9 10 6 C 0.000000 7 H 2.041198 0.000000 8 H 3.191709 2.715925 0.000000 9 H 2.046458 4.009151 4.175703 0.000000 10 H 1.080959 2.079190 4.005624 2.716233 0.000000 11 C 6.414585 7.259783 6.003151 5.395535 7.018238 12 C 5.199949 6.286865 5.377598 4.046277 5.768488 13 C 3.946181 4.912299 4.008287 3.145950 4.588514 14 C 4.239020 4.656591 3.194507 3.993980 4.953868 15 C 5.660643 5.894244 4.151491 5.362035 6.361909 16 C 6.607874 7.094574 5.497231 5.942411 7.271065 17 H 7.021866 7.807646 6.790577 6.054890 7.500604 18 H 5.377929 6.726600 5.764144 3.871455 6.013315 19 H 6.014269 6.191993 4.041894 5.736335 6.825221 20 H 7.275568 7.585139 6.141355 6.753015 7.840048 21 H 3.190546 2.087071 1.740025 4.518397 3.606857 22 H 2.043474 1.740902 2.084020 3.616955 2.714032 23 H 1.080923 2.713593 3.609501 2.088370 1.741177 24 H 2.043254 3.605147 4.519149 1.740438 2.081316 25 H 5.375041 6.470711 5.982178 4.270747 5.756323 26 H 7.026745 8.022845 6.599662 5.783397 7.702568 27 H 7.280746 7.805874 5.928003 6.512196 8.034082 28 H 6.005660 5.909189 4.346568 6.006028 6.593512 29 H 4.407651 4.961060 3.027366 3.986216 5.286823 30 H 3.152291 3.582235 1.669750 3.271273 4.093922 11 12 13 14 15 11 C 0.000000 12 C 1.440398 0.000000 13 C 2.469177 1.418003 0.000000 14 C 2.853594 2.472626 1.429481 0.000000 15 C 2.494985 2.886533 2.492243 1.435982 0.000000 16 C 1.441741 2.498897 2.864499 2.475825 1.439246 17 H 1.080958 2.039458 3.161805 3.601634 3.186713 18 H 2.046376 1.081103 2.021881 3.165949 3.635589 19 H 3.192452 3.636473 3.188917 2.041499 1.081045 20 H 2.041512 3.189713 3.610776 3.172809 2.040503 21 H 5.978620 5.345304 3.988583 3.209579 4.167384 22 H 7.276650 6.311205 4.925348 4.643237 5.879906 23 H 7.034220 5.792814 4.600764 4.941169 6.348905 24 H 5.379746 4.017376 3.132471 4.011394 5.379255 25 H 2.044061 1.081095 2.021847 3.166552 3.631997 26 H 1.080922 2.040747 3.163118 3.600627 3.187946 27 H 2.043519 3.192782 3.612933 3.170762 2.039500 28 H 3.190832 3.632590 3.184581 2.042446 1.081720 29 H 3.164111 2.850815 1.930506 1.096409 1.767881 30 H 4.487849 3.815140 2.509024 1.879613 3.017792 16 17 18 19 20 16 C 0.000000 17 H 2.041091 0.000000 18 H 3.196173 2.716519 0.000000 19 H 2.044592 4.006311 4.175251 0.000000 20 H 1.080978 2.079722 4.009336 2.716451 0.000000 21 H 5.491908 6.534984 5.982577 4.426251 5.886410 22 H 7.095369 8.019569 6.529878 5.920172 7.781463 23 H 7.271418 7.719404 5.789593 6.580304 8.029946 24 H 5.945363 5.778923 4.205049 6.016748 6.529425 25 H 3.192099 2.082879 1.740336 4.518915 3.606893 26 H 2.042252 1.741156 2.088010 3.610785 2.713660 27 H 1.080928 2.714380 3.616037 2.085416 1.740906 28 H 2.044829 3.606835 4.518834 1.739803 2.086632 29 H 2.743379 4.107970 3.219667 1.771659 3.645448 30 H 4.175537 5.349429 4.124767 3.023725 4.971068 21 22 23 24 25 21 H 0.000000 22 H 2.716830 0.000000 23 H 4.006522 2.084254 0.000000 24 H 4.164796 4.008227 2.715882 0.000000 25 H 5.683678 6.731548 6.045495 3.857696 0.000000 26 H 6.797139 7.852729 7.523500 6.019718 2.716442 27 H 6.174638 7.608797 7.842428 6.744904 4.008748 28 H 4.012465 6.138168 6.800283 5.772089 4.165593 29 H 3.613325 4.548809 4.901957 4.452184 3.760240 30 H 2.551017 3.015934 3.609247 3.798456 4.530085 26 27 28 29 30 26 H 0.000000 27 H 2.084275 0.000000 28 H 4.006869 2.716900 0.000000 29 H 3.618837 3.082719 2.629369 0.000000 30 H 5.011245 4.604302 3.554955 1.535243 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 -3.233343 -0.687420 -0.059377 2 6 0 -1.998311 -1.425790 -0.084610 3 6 0 -0.754129 -0.701908 -0.043646 4 6 0 -0.740521 0.726104 0.008716 5 6 0 -1.954905 1.457499 0.035140 6 6 0 -3.210487 0.752526 0.002241 7 1 0 -3.788910 -0.960200 -0.945644 8 1 0 -2.009049 -2.106909 0.755356 9 1 0 -1.943040 2.064636 0.929567 10 1 0 -3.756870 1.116825 -0.856377 11 6 0 3.203990 0.763622 -0.033372 12 6 0 1.941450 1.456941 -0.026362 13 6 0 0.735443 0.711196 -0.014326 14 6 0 0.765308 -0.717944 -0.005298 15 6 0 2.012994 -1.428693 -0.017991 16 6 0 3.240680 -0.677649 -0.030210 17 1 0 3.743510 1.094237 -0.909775 18 1 0 1.927195 2.103093 0.840279 19 1 0 2.031541 -2.070839 0.851470 20 1 0 3.796082 -0.984815 -0.905247 21 1 0 -1.996503 -2.028731 -0.982866 22 1 0 -3.797507 -1.037750 0.793509 23 1 0 -3.764599 1.044309 0.883273 24 1 0 -1.940572 2.132082 -0.809563 25 1 0 1.915868 2.093244 -0.899992 26 1 0 3.758515 1.100111 0.831307 27 1 0 3.810980 -0.983499 0.835595 28 1 0 2.014623 -2.071161 -0.888250 29 1 0 0.739609 -0.880030 1.078760 30 1 0 -0.789880 -0.995504 1.013178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4122157 0.5774827 0.4788668 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 418.5180444036 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 -0.000106 0.000313 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.294404964888 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0067 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 -0.049486015 -0.025319312 -0.001223845 2 6 0.005836174 -0.083197848 -0.058782078 3 6 0.006728116 -0.022256801 0.015102202 4 6 0.129263094 0.030759821 -0.025370635 5 6 0.045666204 0.063543697 0.003565761 6 6 -0.048693388 0.026588131 0.000066493 7 1 -0.017088523 -0.010108998 -0.016798954 8 1 -0.001429267 -0.023211164 0.014235787 9 1 0.001768227 0.021095131 0.017428250 10 1 -0.017140233 0.010740810 -0.016466542 11 6 0.048090967 0.027793420 0.000003788 12 6 -0.045762153 0.062234333 0.000618281 13 6 -0.125187489 0.041196814 -0.025047062 14 6 -0.011958551 -0.011741116 0.012584130 15 6 -0.008679190 -0.084012417 -0.047826540 16 6 0.050113807 -0.024076645 0.001307765 17 1 0.017292817 0.010394201 -0.016461954 18 1 -0.002661671 0.021908058 0.016332242 19 1 0.000649586 -0.021563526 0.015357627 20 1 0.017823122 -0.010364016 -0.015815658 21 1 0.000370649 -0.021211723 -0.017999737 22 1 -0.018095687 -0.010355644 0.015455489 23 1 -0.017695552 0.010437244 0.015735019 24 1 0.003414131 0.020923677 -0.017608310 25 1 -0.003547200 0.019859724 -0.018594683 26 1 0.017034573 0.011530375 0.015684167 27 1 0.017842124 -0.009201871 0.016380865 28 1 0.000662062 -0.022045923 -0.016912530 29 1 -0.002721173 -0.002583307 0.065101457 30 1 0.007590441 0.002244871 0.069949205 ------------------------------------------------------------------- Cartesian Forces: Max 0.129263094 RMS 0.033730460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108935923 RMS 0.026039170 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= -1.44D-01 DEPred=-1.57D-01 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1617D-01 Trust test= 9.18D-01 RLast= 3.05D-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)= 0.09368440 RMS(Int)= 0.00085121 Iteration 2 RMS(Cart)= 0.00137649 RMS(Int)= 0.00044639 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00044639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71959 0.10177 0.16623 0.00000 0.16683 2.88642 R2 2.72394 0.10820 0.17618 0.00000 0.17647 2.90041 R3 2.04277 0.02515 0.04153 0.00000 0.04153 2.08430 R4 2.04268 0.02498 0.04134 0.00000 0.04134 2.08402 R5 2.72125 0.10073 0.17126 0.00000 0.17154 2.89279 R6 2.04369 0.02539 0.04336 0.00000 0.04336 2.08705 R7 2.04440 0.02700 0.04479 0.00000 0.04479 2.08920 R8 2.70049 0.08124 0.12702 0.00000 0.12688 2.82737 R9 2.87239 0.04027 0.07561 0.00000 0.07742 2.94982 R10 2.07384 0.06702 0.10367 0.00000 0.10367 2.17752 R11 2.67939 0.05396 0.08711 0.00000 0.08652 2.76591 R12 2.78965 -0.07123 -0.08813 0.00000 -0.08997 2.69968 R13 2.72183 0.10538 0.17081 0.00000 0.17051 2.89235 R14 2.04296 0.02649 0.04191 0.00000 0.04191 2.08488 R15 2.04299 0.02669 0.04197 0.00000 0.04197 2.08497 R16 2.04272 0.02517 0.04142 0.00000 0.04142 2.08414 R17 2.04265 0.02494 0.04128 0.00000 0.04128 2.08393 R18 2.72196 0.10568 0.17098 0.00000 0.17073 2.89269 R19 2.72450 0.10894 0.17730 0.00000 0.17760 2.90210 R20 2.04271 0.02513 0.04142 0.00000 0.04142 2.08413 R21 2.04265 0.02492 0.04128 0.00000 0.04128 2.08392 R22 2.67964 0.05456 0.08803 0.00000 0.08748 2.76712 R23 2.04299 0.02650 0.04196 0.00000 0.04196 2.08495 R24 2.04297 0.02659 0.04193 0.00000 0.04193 2.08491 R25 2.70133 0.08216 0.12871 0.00000 0.12810 2.82943 R26 2.71361 0.09284 0.15555 0.00000 0.15577 2.86938 R27 2.07191 0.06502 0.09981 0.00000 0.09981 2.17172 R28 2.71978 0.10233 0.16670 0.00000 0.16725 2.88703 R29 2.04288 0.02488 0.04174 0.00000 0.04174 2.08462 R30 2.04415 0.02695 0.04430 0.00000 0.04430 2.08845 R31 2.04275 0.02512 0.04149 0.00000 0.04149 2.08424 R32 2.04266 0.02495 0.04130 0.00000 0.04130 2.08396 A1 2.09402 0.00055 -0.00071 0.00000 0.00027 2.09428 A2 1.87256 0.00128 0.00356 0.00000 0.00314 1.87571 A3 1.87072 -0.00039 -0.00013 0.00000 -0.00031 1.87041 A4 1.87054 -0.00066 -0.00048 0.00000 -0.00082 1.86972 A5 1.87372 0.00214 0.00586 0.00000 0.00562 1.87934 A6 1.87221 -0.00352 -0.00954 0.00000 -0.00940 1.86281 A7 2.07493 -0.02386 -0.03923 0.00000 -0.03801 2.03692 A8 1.87653 0.00756 0.01157 0.00000 0.01175 1.88828 A9 1.87752 0.00778 0.01355 0.00000 0.01304 1.89056 A10 1.87872 0.00810 0.01595 0.00000 0.01564 1.89436 A11 1.87794 0.00872 0.01439 0.00000 0.01423 1.89217 A12 1.86909 -0.00763 -0.01573 0.00000 -0.01583 1.85326 A13 2.10784 0.01721 0.02709 0.00000 0.02605 2.13389 A14 2.60429 0.00684 0.00976 0.00000 0.00875 2.61303 A15 1.43514 0.01188 0.02968 0.00000 0.02950 1.46465 A16 1.57090 -0.02382 -0.03618 0.00000 -0.03467 1.53622 A17 1.80530 -0.00136 -0.00392 0.00000 -0.00504 1.80026 A18 1.57624 -0.00196 -0.00898 0.00000 -0.00941 1.56683 A19 2.10365 0.01084 0.01873 0.00000 0.01850 2.12215 A20 1.56965 0.02362 0.03585 0.00000 0.03466 1.60431 A21 2.60967 -0.03447 -0.05457 0.00000 -0.05314 2.55653 A22 2.08716 -0.01006 -0.01464 0.00000 -0.01571 2.07145 A23 1.87100 0.00174 0.00048 0.00000 0.00091 1.87190 A24 1.87125 0.00228 0.00098 0.00000 0.00139 1.87264 A25 1.87899 0.00772 0.01646 0.00000 0.01649 1.89548 A26 1.87456 0.00356 0.00761 0.00000 0.00816 1.88272 A27 1.87115 -0.00531 -0.01164 0.00000 -0.01186 1.85929 A28 2.09872 0.00522 0.00865 0.00000 0.00855 2.10727 A29 1.86993 -0.00138 -0.00169 0.00000 -0.00169 1.86824 A30 1.87169 0.00022 0.00182 0.00000 0.00182 1.87351 A31 1.86901 -0.00198 -0.00353 0.00000 -0.00338 1.86563 A32 1.87144 -0.00003 0.00132 0.00000 0.00116 1.87260 A33 1.87270 -0.00292 -0.00857 0.00000 -0.00858 1.86411 A34 2.09841 0.00514 0.00809 0.00000 0.00800 2.10642 A35 1.86942 -0.00168 -0.00272 0.00000 -0.00264 1.86679 A36 1.87123 -0.00025 0.00089 0.00000 0.00079 1.87201 A37 1.87007 -0.00131 -0.00142 0.00000 -0.00142 1.86865 A38 1.87170 0.00016 0.00184 0.00000 0.00184 1.87354 A39 1.87267 -0.00293 -0.00864 0.00000 -0.00865 1.86402 A40 2.08562 -0.01163 -0.01786 0.00000 -0.01884 2.06677 A41 1.87879 0.00754 0.01609 0.00000 0.01626 1.89505 A42 1.87561 0.00461 0.00973 0.00000 0.01008 1.88568 A43 1.87162 0.00244 0.00176 0.00000 0.00219 1.87381 A44 1.87158 0.00256 0.00168 0.00000 0.00208 1.87367 A45 1.87099 -0.00550 -0.01194 0.00000 -0.01218 1.85881 A46 2.57768 -0.02727 -0.04363 0.00000 -0.04205 2.53563 A47 1.60169 0.01672 0.02473 0.00000 0.02313 1.62482 A48 2.10374 0.01055 0.01889 0.00000 0.01890 2.12265 A49 1.53920 -0.01652 -0.02441 0.00000 -0.02314 1.51606 A50 2.63324 -0.00342 -0.00683 0.00000 -0.00748 2.62576 A51 1.57387 0.00193 0.00108 0.00000 0.00124 1.57511 A52 2.10940 0.01943 0.03021 0.00000 0.02922 2.13862 A53 1.72496 0.00161 0.00385 0.00000 0.00356 1.72852 A54 1.52672 0.00344 0.01037 0.00000 0.01038 1.53709 A55 2.07481 -0.02433 -0.03933 0.00000 -0.03832 2.03649 A56 1.87738 0.00752 0.01324 0.00000 0.01308 1.89046 A57 1.87800 0.00896 0.01447 0.00000 0.01433 1.89233 A58 1.87776 0.00845 0.01400 0.00000 0.01397 1.89173 A59 1.87740 0.00762 0.01327 0.00000 0.01302 1.89041 A60 1.86945 -0.00750 -0.01504 0.00000 -0.01517 1.85428 A61 2.09436 0.00078 -0.00006 0.00000 0.00080 2.09517 A62 1.87063 -0.00057 -0.00029 0.00000 -0.00056 1.87008 A63 1.87344 0.00190 0.00532 0.00000 0.00506 1.87850 A64 1.87220 0.00099 0.00285 0.00000 0.00252 1.87472 A65 1.87087 -0.00022 0.00019 0.00000 -0.00002 1.87086 A66 1.87224 -0.00349 -0.00947 0.00000 -0.00935 1.86289 D1 0.00293 0.00237 0.00473 0.00000 0.00475 0.00768 D2 2.14073 0.00249 0.00787 0.00000 0.00813 2.14886 D3 -2.13465 0.00125 0.00202 0.00000 0.00221 -2.13244 D4 2.14010 0.00299 0.00668 0.00000 0.00660 2.14669 D5 -2.00529 0.00311 0.00982 0.00000 0.00998 -1.99531 D6 0.00251 0.00187 0.00397 0.00000 0.00406 0.00657 D7 -2.13696 -0.00063 -0.00267 0.00000 -0.00288 -2.13984 D8 0.00084 -0.00052 0.00047 0.00000 0.00050 0.00134 D9 2.00865 -0.00175 -0.00538 0.00000 -0.00542 2.00322 D10 0.00291 0.00218 0.00529 0.00000 0.00496 0.00787 D11 2.13911 0.00209 0.00531 0.00000 0.00511 2.14422 D12 -2.13819 -0.00184 -0.00452 0.00000 -0.00473 -2.14292 D13 -2.13524 0.00061 0.00137 0.00000 0.00118 -2.13406 D14 0.00096 0.00052 0.00139 0.00000 0.00133 0.00229 D15 2.00684 -0.00341 -0.00844 0.00000 -0.00850 1.99834 D16 2.14133 0.00396 0.00977 0.00000 0.00972 2.15106 D17 -2.00564 0.00386 0.00979 0.00000 0.00987 -1.99577 D18 0.00024 -0.00007 -0.00004 0.00000 0.00004 0.00027 D19 -0.01002 -0.00826 -0.01806 0.00000 -0.01781 -0.02783 D20 3.10431 0.00996 0.02189 0.00000 0.02260 3.12691 D21 1.75364 -0.00334 -0.00662 0.00000 -0.00600 1.74764 D22 -2.14672 -0.00807 -0.01901 0.00000 -0.01913 -2.16585 D23 0.96760 0.01014 0.02093 0.00000 0.02128 0.98889 D24 -0.38306 -0.00316 -0.00758 0.00000 -0.00732 -0.39038 D25 2.12735 -0.00761 -0.01576 0.00000 -0.01590 2.11145 D26 -1.04151 0.01061 0.02418 0.00000 0.02451 -1.01699 D27 -2.39217 -0.00270 -0.00433 0.00000 -0.00409 -2.39626 D28 0.01133 0.00970 0.02146 0.00000 0.02155 0.03288 D29 -3.11472 0.01027 0.02197 0.00000 0.02186 -3.09286 D30 -3.11631 0.00022 0.00062 0.00000 0.00096 -3.11535 D31 0.04083 0.00079 0.00113 0.00000 0.00127 0.04210 D32 -1.53989 -0.00749 -0.01734 0.00000 -0.01681 -1.55671 D33 1.61725 -0.00692 -0.01683 0.00000 -0.01651 1.60074 D34 3.12283 -0.01437 -0.03281 0.00000 -0.03257 3.09026 D35 0.05027 -0.00172 -0.00445 0.00000 -0.00461 0.04565 D36 -1.43541 -0.01279 -0.02895 0.00000 -0.02898 -1.46440 D37 -0.04219 0.00152 0.00217 0.00000 0.00198 -0.04021 D38 -3.11475 0.01417 0.03052 0.00000 0.02994 -3.08482 D39 1.68275 0.00310 0.00602 0.00000 0.00557 1.68832 D40 -1.84749 0.00302 0.00655 0.00000 0.00674 -1.84075 D41 1.36312 0.01567 0.03491 0.00000 0.03470 1.39782 D42 -0.12256 0.00459 0.01041 0.00000 0.01033 -0.11223 D43 -0.00530 -0.00476 -0.01106 0.00000 -0.01049 -0.01579 D44 2.13700 -0.00009 0.00111 0.00000 0.00119 2.13819 D45 -2.14179 -0.00427 -0.01161 0.00000 -0.01138 -2.15316 D46 3.10562 -0.00410 -0.00912 0.00000 -0.00853 3.09710 D47 -1.03526 0.00057 0.00305 0.00000 0.00316 -1.03211 D48 0.96914 -0.00361 -0.00967 0.00000 -0.00941 0.95973 D49 3.11376 0.00013 0.00054 0.00000 0.00041 3.11417 D50 -0.04344 -0.00015 -0.00031 0.00000 -0.00049 -0.04393 D51 -0.00142 -0.00060 -0.00144 0.00000 -0.00154 -0.00296 D52 3.12457 -0.00089 -0.00229 0.00000 -0.00244 3.12212 D53 -0.00177 -0.00108 -0.00222 0.00000 -0.00243 -0.00420 D54 -2.13842 -0.00127 -0.00314 0.00000 -0.00338 -2.14180 D55 2.13945 0.00307 0.00783 0.00000 0.00757 2.14702 D56 -2.14015 -0.00278 -0.00656 0.00000 -0.00632 -2.14647 D57 2.00639 -0.00297 -0.00747 0.00000 -0.00727 1.99911 D58 0.00107 0.00137 0.00349 0.00000 0.00368 0.00475 D59 2.13309 -0.00221 -0.00493 0.00000 -0.00497 2.12812 D60 -0.00356 -0.00241 -0.00585 0.00000 -0.00592 -0.00948 D61 -2.00888 0.00193 0.00511 0.00000 0.00503 -2.00384 D62 0.00163 0.00098 0.00212 0.00000 0.00224 0.00386 D63 2.13954 0.00231 0.00550 0.00000 0.00532 2.14486 D64 -2.13347 0.00198 0.00439 0.00000 0.00450 -2.12897 D65 2.13861 0.00148 0.00371 0.00000 0.00383 2.14244 D66 -2.00666 0.00281 0.00709 0.00000 0.00692 -1.99975 D67 0.00352 0.00248 0.00598 0.00000 0.00610 0.00961 D68 -2.13920 -0.00283 -0.00715 0.00000 -0.00702 -2.14622 D69 -0.00128 -0.00150 -0.00377 0.00000 -0.00394 -0.00522 D70 2.00890 -0.00183 -0.00488 0.00000 -0.00476 2.00414 D71 -0.00163 -0.00155 -0.00377 0.00000 -0.00361 -0.00524 D72 2.13636 -0.00013 -0.00019 0.00000 -0.00006 2.13630 D73 -2.14028 -0.00351 -0.00868 0.00000 -0.00868 -2.14896 D74 -2.13830 -0.00187 -0.00473 0.00000 -0.00463 -2.14292 D75 -0.00031 -0.00045 -0.00115 0.00000 -0.00108 -0.00139 D76 2.00624 -0.00383 -0.00964 0.00000 -0.00970 1.99654 D77 2.13897 0.00207 0.00504 0.00000 0.00514 2.14411 D78 -2.00623 0.00349 0.00862 0.00000 0.00869 -1.99754 D79 0.00032 0.00011 0.00013 0.00000 0.00007 0.00039 D80 3.12660 0.00310 0.00705 0.00000 0.00678 3.13338 D81 0.00312 0.00354 0.00822 0.00000 0.00802 0.01114 D82 0.98516 -0.00078 -0.00337 0.00000 -0.00340 0.98176 D83 -2.13832 -0.00035 -0.00220 0.00000 -0.00216 -2.14048 D84 -1.01951 0.00314 0.00874 0.00000 0.00858 -1.01093 D85 2.14019 0.00358 0.00991 0.00000 0.00983 2.15001 D86 0.04086 0.00082 0.00118 0.00000 0.00129 0.04214 D87 -3.13985 -0.00703 -0.01580 0.00000 -0.01628 3.12706 D88 -1.52814 0.00149 0.00396 0.00000 0.00383 -1.52431 D89 -3.11042 0.00017 -0.00009 0.00000 -0.00007 -3.11049 D90 -0.00794 -0.00769 -0.01708 0.00000 -0.01763 -0.02558 D91 1.60377 0.00084 0.00268 0.00000 0.00247 1.60624 D92 3.06902 -0.00877 -0.01894 0.00000 -0.01926 3.04976 D93 -1.07703 -0.00857 -0.01710 0.00000 -0.01724 -1.09427 D94 0.93185 -0.00908 -0.02086 0.00000 -0.02100 0.91085 D95 0.00782 0.00686 0.01518 0.00000 0.01528 0.02310 D96 2.14495 0.00707 0.01703 0.00000 0.01730 2.16225 D97 -2.12935 0.00656 0.01327 0.00000 0.01354 -2.11581 D98 -1.71627 0.00200 0.00336 0.00000 0.00291 -1.71336 D99 0.42086 0.00221 0.00521 0.00000 0.00493 0.42579 D100 2.42974 0.00170 0.00145 0.00000 0.00117 2.43092 D101 -0.00304 -0.00227 -0.00477 0.00000 -0.00477 -0.00781 D102 -2.14027 -0.00293 -0.00683 0.00000 -0.00683 -2.14709 D103 2.13685 0.00072 0.00263 0.00000 0.00275 2.13960 D104 -2.13999 -0.00200 -0.00624 0.00000 -0.00632 -2.14631 D105 2.00597 -0.00266 -0.00830 0.00000 -0.00838 1.99760 D106 -0.00009 0.00099 0.00116 0.00000 0.00120 0.00111 D107 2.13443 -0.00129 -0.00226 0.00000 -0.00233 2.13210 D108 -0.00280 -0.00195 -0.00432 0.00000 -0.00439 -0.00719 D109 -2.00886 0.00170 0.00514 0.00000 0.00519 -2.00367 Item Value Threshold Converged? Maximum Force 0.108936 0.000450 NO RMS Force 0.026039 0.000300 NO Maximum Displacement 0.334583 0.001800 NO RMS Displacement 0.093557 0.001200 NO Predicted change in Energy=-1.023300D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.482122 -0.246040 -0.125305 2 6 0 -3.198749 -1.073787 -0.096686 3 6 0 -1.880617 -0.297599 -0.038340 4 6 0 -1.833365 1.197816 -0.045358 5 6 0 -3.055153 2.003432 -0.067879 6 6 0 -4.407068 1.286827 -0.105694 7 1 0 -5.040627 -0.532321 -1.032300 8 1 0 -3.245486 -1.752360 0.773425 9 1 0 -3.029954 2.660877 0.817748 10 1 0 -4.936155 1.647861 -1.003503 11 6 0 2.164084 1.348129 -0.042211 12 6 0 0.797198 2.036444 -0.074317 13 6 0 -0.404757 1.200564 -0.046553 14 6 0 -0.320976 -0.292597 0.026006 15 6 0 1.002699 -1.036362 0.042566 16 6 0 2.269537 -0.182989 0.012590 17 1 0 2.711720 1.678322 -0.940765 18 1 0 0.733975 2.732449 0.779423 19 1 0 1.032211 -1.671487 0.944038 20 1 0 2.860283 -0.499808 -0.863256 21 1 0 -3.183095 -1.721763 -0.992306 22 1 0 -5.092843 -0.562483 0.736716 23 1 0 -4.986168 1.633193 0.766529 24 1 0 -2.996817 2.663138 -0.950315 25 1 0 0.747200 2.654488 -0.986873 26 1 0 2.710738 1.746719 0.828643 27 1 0 2.860477 -0.445316 0.905957 28 1 0 1.027283 -1.724862 -0.821577 29 1 0 -0.362692 -0.420485 1.167332 30 1 0 -1.921549 -0.553267 1.084486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527425 0.000000 3 C 2.603468 1.530798 0.000000 4 C 3.017785 2.650865 1.496178 0.000000 5 C 2.664519 3.080702 2.583631 1.463657 0.000000 6 C 1.534828 2.651907 2.982934 2.575948 1.530564 7 H 1.102962 2.135667 3.320950 3.775441 3.361883 8 H 2.146156 1.104417 2.153638 3.371651 3.853568 9 H 3.383534 3.848687 3.287315 2.077818 1.103269 10 H 2.136408 3.353843 3.748688 3.278397 2.130725 11 C 6.835227 5.884609 4.366698 4.000276 5.260278 12 C 5.751830 5.063757 3.552429 2.761159 3.852498 13 C 4.327097 3.602996 2.103028 1.428611 2.769413 14 C 4.164155 2.984441 1.560976 2.124557 3.571594 15 C 5.544010 4.203922 2.977554 3.611445 5.071361 16 C 6.753361 5.541446 4.152049 4.329409 5.756669 17 H 7.491295 6.574209 5.080178 4.657299 5.841614 18 H 6.074339 5.542681 4.084853 3.102676 3.950554 19 H 5.795106 4.397883 3.367076 4.174126 5.588877 20 H 7.383757 6.134244 4.816379 5.057787 6.472342 21 H 2.148701 1.105556 2.152845 3.352972 3.840313 22 H 1.102814 2.131568 3.315006 3.786091 3.373940 23 H 2.140315 3.356746 3.744358 3.284643 2.135915 24 H 3.368990 3.838498 3.292957 2.078398 1.103318 25 H 6.041620 5.501181 4.064476 3.109286 3.965642 26 H 7.524515 6.613132 5.100141 4.659832 5.840817 27 H 7.417342 6.173694 4.836475 5.063303 6.476064 28 H 5.746760 4.336902 3.332630 4.162675 5.579831 29 H 4.321000 3.172974 1.942380 2.500479 3.827593 30 H 2.848599 1.815860 1.152293 2.085813 3.024849 6 7 8 9 10 6 C 0.000000 7 H 2.137591 0.000000 8 H 3.370279 2.823414 0.000000 9 H 2.153416 4.202617 4.418719 0.000000 10 H 1.102878 2.182874 4.192533 2.824315 0.000000 11 C 6.571745 7.511606 6.288222 5.425945 7.171284 12 C 5.258070 6.449534 5.605086 3.979044 5.821144 13 C 4.003677 5.046372 4.178739 3.125890 4.652890 14 C 4.382701 4.842786 3.352953 4.085146 5.111275 15 C 5.889377 6.158829 4.369654 5.525647 6.600704 16 C 6.837500 7.392721 5.784226 6.067987 7.503762 17 H 7.178284 8.061898 7.084937 6.084785 7.648193 18 H 5.413278 6.876561 5.995803 3.764805 6.041980 19 H 6.280072 6.487138 4.281861 5.940245 7.101575 20 H 7.521991 7.902784 6.444224 6.892793 8.088052 21 H 3.366868 2.206081 1.767097 4.744183 3.798382 22 H 2.144735 1.770044 2.197700 3.827809 2.817540 23 H 1.102768 2.815706 3.806835 2.210323 1.770799 24 H 2.143928 3.794054 4.746550 1.768375 2.189668 25 H 5.404947 6.607326 6.201653 4.186119 5.771837 26 H 7.193583 8.291006 6.908198 5.813033 7.863936 27 H 7.539295 8.135837 6.245695 6.659835 8.295474 28 H 6.254193 6.187575 4.560849 6.195423 6.853535 29 H 4.570829 5.170489 3.199930 4.090390 5.468742 30 H 3.313650 3.769598 1.813116 3.410342 4.276975 11 12 13 14 15 11 C 0.000000 12 C 1.530747 0.000000 13 C 2.573080 1.464296 0.000000 14 C 2.978617 2.585500 1.497269 0.000000 15 C 2.653639 3.081887 2.644374 1.518413 0.000000 16 C 1.535723 2.664811 3.011573 2.592866 1.527751 17 H 1.102874 2.131755 3.277240 3.743851 3.355176 18 H 2.153285 1.103309 2.079812 3.291118 3.849559 19 H 3.372225 3.852406 3.360777 2.138980 1.103135 20 H 2.138615 3.363230 3.770777 3.309703 2.135187 21 H 6.238529 5.550636 4.141691 3.357260 4.365960 22 H 7.544545 6.488820 5.069516 4.832045 6.153213 23 H 7.201488 5.858068 4.673071 5.101083 6.596755 24 H 5.402666 3.943941 3.110415 4.104838 5.537891 25 H 2.146281 1.103285 2.079689 3.294273 3.840234 26 H 1.102765 2.135628 3.281853 3.740899 3.358698 27 H 2.144862 3.373009 3.778618 3.304434 2.132163 28 H 3.367937 3.841713 3.348062 2.141865 1.105160 29 H 3.312943 2.987230 2.025608 1.149226 1.873151 30 H 4.645121 3.929506 2.579890 1.936533 3.141688 16 17 18 19 20 16 C 0.000000 17 H 2.137496 0.000000 18 H 3.383158 2.825191 0.000000 19 H 2.148069 4.194575 4.417091 0.000000 20 H 1.102933 2.184566 4.203220 2.825065 0.000000 21 H 5.754028 6.805298 6.190514 4.639047 6.167029 22 H 7.407632 8.291342 6.694042 6.228094 8.112709 23 H 7.517460 7.885073 5.824823 6.868282 8.292930 24 H 6.063177 5.792870 4.112858 6.213744 6.657133 25 H 3.371604 2.194166 1.768065 4.745915 3.798682 26 H 2.141114 1.770729 2.209452 3.809842 2.816339 27 H 1.102783 2.818218 3.825730 2.201705 1.770053 28 H 2.148582 3.799105 4.745192 1.766429 2.205081 29 H 2.884175 4.277976 3.360677 1.886960 3.810138 30 H 4.341805 5.527098 4.235658 3.161461 5.163572 21 22 23 24 25 21 H 0.000000 22 H 2.824993 0.000000 23 H 4.195271 2.198467 0.000000 24 H 4.389057 4.200480 2.822385 0.000000 25 H 5.882077 6.886637 6.081856 3.744205 0.000000 26 H 7.076968 8.138595 7.697993 6.048197 2.824115 27 H 6.462003 7.955983 8.118465 6.885937 4.202087 28 H 4.213839 6.421475 7.068253 5.955207 4.391409 29 H 3.783124 4.751833 5.074915 4.575126 3.915090 30 H 2.696284 3.190319 3.778041 3.954982 4.658589 26 27 28 29 30 26 H 0.000000 27 H 2.198503 0.000000 28 H 4.196322 2.825281 0.000000 29 H 3.775905 3.233845 2.754848 0.000000 30 H 5.178172 4.786575 3.701530 1.566693 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 -3.376215 -0.693941 -0.071792 2 6 0 -2.099960 -1.532849 -0.092601 3 6 0 -0.774218 -0.770165 -0.028837 4 6 0 -0.713791 0.724147 0.015066 5 6 0 -1.928572 1.540213 0.040207 6 6 0 -3.287235 0.836644 -0.000434 7 1 0 -3.951603 -0.943914 -0.978967 8 1 0 -2.138877 -2.240792 0.754181 9 1 0 -1.883443 2.166300 0.947501 10 1 0 -3.827308 1.233010 -0.876536 11 6 0 3.284381 0.840942 -0.041386 12 6 0 1.923330 1.541324 -0.027525 13 6 0 0.714585 0.715030 -0.009188 14 6 0 0.786232 -0.780396 0.010356 15 6 0 2.103339 -1.535293 -0.020256 16 6 0 3.377077 -0.691981 -0.041250 17 1 0 3.820565 1.197540 -0.936749 18 1 0 1.879888 2.207788 0.850671 19 1 0 2.141542 -2.201540 0.858131 20 1 0 3.950973 -0.983130 -0.936982 21 1 0 -2.104318 -2.149465 -1.010217 22 1 0 -3.975934 -1.035003 0.788564 23 1 0 -3.849283 1.157350 0.892509 24 1 0 -1.878420 2.229633 -0.819732 25 1 0 1.864316 2.191056 -0.917246 26 1 0 3.848342 1.204505 0.833748 27 1 0 3.979799 -0.990065 0.832822 28 1 0 2.108050 -2.193575 -0.907963 29 1 0 0.761545 -0.947458 1.147106 30 1 0 -0.799551 -1.064290 1.084998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1518950 0.5455608 0.4470891 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 406.7053573033 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 -0.000222 0.000615 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.167682057029 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0039 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 0.004057148 0.004979541 0.000315387 2 6 0.009155827 -0.012942870 -0.046686837 3 6 -0.026988726 -0.012863761 0.044310156 4 6 0.066770486 -0.005228440 -0.022115688 5 6 0.015074866 0.010468934 0.001915637 6 6 0.001523606 -0.004019029 0.000726308 7 1 -0.003057686 -0.001886535 -0.002375938 8 1 0.000707696 -0.003505216 0.000276953 9 1 -0.001380648 0.005928781 0.004003057 10 1 -0.003411651 0.002156123 -0.002266122 11 6 -0.001425987 -0.004131077 0.000747512 12 6 -0.014536442 0.009504206 0.002169879 13 6 -0.064032178 0.002410457 -0.018822593 14 6 0.017826211 0.002010189 0.038353009 15 6 -0.007739398 -0.015433679 -0.042492713 16 6 -0.003557944 0.005006804 0.000021039 17 1 0.003343092 0.002057739 -0.002237465 18 1 0.001121941 0.006177075 0.003639171 19 1 -0.000152120 -0.003910208 0.001033344 20 1 0.003219585 -0.001806661 -0.002159867 21 1 -0.000501962 -0.003527291 -0.002508417 22 1 -0.003616937 -0.001218140 0.001885220 23 1 -0.003084260 0.001943551 0.001989557 24 1 0.000170281 0.005998473 -0.004393078 25 1 -0.000205602 0.005491568 -0.004622707 26 1 0.003035866 0.002024675 0.001950313 27 1 0.003534218 -0.001077052 0.002030614 28 1 0.001033748 -0.004111984 -0.002557729 29 1 0.002473436 0.001708285 0.023057304 30 1 0.000643536 0.007795541 0.024814696 ------------------------------------------------------------------- Cartesian Forces: Max 0.066770486 RMS 0.015288440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062173696 RMS 0.007076629 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. Eigenvalues --- 0.01511 0.01608 0.01906 0.01967 0.02023 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.03241 Eigenvalues --- 0.03428 0.03721 0.03748 0.03893 0.04460 Eigenvalues --- 0.04461 0.04554 0.04769 0.04782 0.06032 Eigenvalues --- 0.06032 0.06184 0.06191 0.06353 0.06374 Eigenvalues --- 0.06708 0.06718 0.09098 0.09202 0.09244 Eigenvalues --- 0.09755 0.09803 0.09809 0.10265 0.10273 Eigenvalues --- 0.10364 0.10371 0.10873 0.10909 0.11047 Eigenvalues --- 0.11226 0.12463 0.12695 0.13397 0.13404 Eigenvalues --- 0.22081 0.22083 0.22499 0.22639 0.24374 Eigenvalues --- 0.24433 0.24877 0.29722 0.32130 0.36976 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37959 0.42235 0.42947 Eigenvalues --- 0.42988 0.44759 0.46276 0.46448 0.46461 Eigenvalues --- 0.46465 0.46467 0.46496 0.56884 RFO step: Lambda=-4.79166596D-02 EMin= 1.51142335D-02 Quartic linear search produced a step of 0.25308. Iteration 1 RMS(Cart)= 0.07671237 RMS(Int)= 0.00238506 Iteration 2 RMS(Cart)= 0.00392736 RMS(Int)= 0.00121631 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00121631 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88642 0.00910 0.04222 -0.01527 0.02685 2.91327 R2 2.90041 0.01105 0.04466 -0.01283 0.03124 2.93165 R3 2.08430 0.00399 0.01051 0.00062 0.01113 2.09543 R4 2.08402 0.00383 0.01046 0.00022 0.01068 2.09470 R5 2.89279 -0.00049 0.04341 -0.03735 0.00668 2.89947 R6 2.08705 0.00234 0.01097 -0.00422 0.00675 2.09379 R7 2.08920 0.00409 0.01134 0.00012 0.01145 2.10065 R8 2.82737 0.01025 0.03211 -0.00559 0.02714 2.85451 R9 2.94982 0.00606 0.01959 0.00556 0.02702 2.97683 R10 2.17752 0.02243 0.02624 0.03578 0.06202 2.23954 R11 2.76591 -0.00106 0.02190 -0.02190 0.00011 2.76602 R12 2.69968 -0.06217 -0.02277 -0.17311 -0.19785 2.50183 R13 2.89235 0.00964 0.04315 -0.01502 0.02766 2.92000 R14 2.08488 0.00671 0.01061 0.00790 0.01850 2.10338 R15 2.08497 0.00711 0.01062 0.00895 0.01957 2.10454 R16 2.08414 0.00419 0.01048 0.00118 0.01166 2.09580 R17 2.08393 0.00380 0.01045 0.00017 0.01062 2.09455 R18 2.89269 0.01017 0.04321 -0.01446 0.02814 2.92083 R19 2.90210 0.01134 0.04495 -0.01300 0.03132 2.93342 R20 2.08413 0.00410 0.01048 0.00094 0.01142 2.09555 R21 2.08392 0.00378 0.01045 0.00010 0.01055 2.09447 R22 2.76712 -0.00098 0.02214 -0.02191 0.00027 2.76739 R23 2.08495 0.00665 0.01062 0.00770 0.01832 2.10327 R24 2.08491 0.00691 0.01061 0.00842 0.01903 2.10393 R25 2.82943 0.01011 0.03242 -0.00464 0.02796 2.85739 R26 2.86938 0.00061 0.03942 -0.03140 0.00870 2.87808 R27 2.17172 0.02262 0.02526 0.03719 0.06245 2.23417 R28 2.88703 0.00958 0.04233 -0.01433 0.02798 2.91501 R29 2.08462 0.00309 0.01056 -0.00186 0.00871 2.09333 R30 2.08845 0.00458 0.01121 0.00156 0.01277 2.10122 R31 2.08424 0.00396 0.01050 0.00054 0.01104 2.09528 R32 2.08396 0.00380 0.01045 0.00014 0.01060 2.09455 A1 2.09428 0.00537 0.00007 0.02440 0.02400 2.11828 A2 1.87571 -0.00105 0.00080 -0.00422 -0.00360 1.87211 A3 1.87041 -0.00159 -0.00008 -0.00513 -0.00487 1.86554 A4 1.86972 -0.00225 -0.00021 -0.01366 -0.01381 1.85591 A5 1.87934 -0.00077 0.00142 0.00050 0.00204 1.88137 A6 1.86281 -0.00018 -0.00238 -0.00464 -0.00712 1.85569 A7 2.03692 -0.01380 -0.00962 -0.04872 -0.05705 1.97987 A8 1.88828 0.00521 0.00297 0.01882 0.02234 1.91062 A9 1.89056 0.00379 0.00330 0.01239 0.01450 1.90506 A10 1.89436 0.00281 0.00396 -0.00065 0.00282 1.89718 A11 1.89217 0.00575 0.00360 0.02724 0.03087 1.92304 A12 1.85326 -0.00305 -0.00401 -0.00602 -0.01020 1.84306 A13 2.13389 0.01012 0.00659 0.03086 0.03299 2.16688 A14 2.61303 0.00398 0.00221 0.00559 0.00011 2.61315 A15 1.46465 0.00624 0.00747 0.07227 0.07957 1.54421 A16 1.53622 -0.01419 -0.00877 -0.03773 -0.04628 1.48995 A17 1.80026 -0.00061 -0.00128 -0.00097 -0.00489 1.79537 A18 1.56683 0.00141 -0.00238 0.02828 0.02593 1.59277 A19 2.12215 0.00471 0.00468 0.01599 0.02080 2.14295 A20 1.60431 0.01410 0.00877 0.03834 0.04739 1.65170 A21 2.55653 -0.01881 -0.01345 -0.05437 -0.06822 2.48831 A22 2.07145 -0.01119 -0.00398 -0.04367 -0.04774 2.02371 A23 1.87190 0.00426 0.00023 0.02268 0.02335 1.89525 A24 1.87264 0.00444 0.00035 0.01872 0.01856 1.89120 A25 1.89548 0.00402 0.00417 0.01665 0.01977 1.91525 A26 1.88272 0.00158 0.00206 -0.00419 -0.00067 1.88205 A27 1.85929 -0.00256 -0.00300 -0.00766 -0.01092 1.84837 A28 2.10727 0.00460 0.00216 0.01849 0.01965 2.12692 A29 1.86824 -0.00185 -0.00043 -0.01243 -0.01239 1.85585 A30 1.87351 -0.00052 0.00046 0.00401 0.00439 1.87790 A31 1.86563 -0.00168 -0.00086 -0.01122 -0.01134 1.85429 A32 1.87260 -0.00065 0.00029 0.00408 0.00402 1.87662 A33 1.86411 -0.00036 -0.00217 -0.00557 -0.00785 1.85627 A34 2.10642 0.00517 0.00203 0.02000 0.02088 2.12730 A35 1.86679 -0.00178 -0.00067 -0.01170 -0.01178 1.85500 A36 1.87201 -0.00082 0.00020 0.00413 0.00421 1.87623 A37 1.86865 -0.00205 -0.00036 -0.01366 -0.01354 1.85511 A38 1.87354 -0.00072 0.00047 0.00390 0.00435 1.87789 A39 1.86402 -0.00027 -0.00219 -0.00540 -0.00772 1.85630 A40 2.06677 -0.01125 -0.00477 -0.04283 -0.04788 2.01890 A41 1.89505 0.00404 0.00412 0.01844 0.02237 1.91742 A42 1.88568 0.00162 0.00255 -0.00626 -0.00306 1.88263 A43 1.87381 0.00431 0.00055 0.02258 0.02358 1.89739 A44 1.87367 0.00438 0.00053 0.01788 0.01796 1.89163 A45 1.85881 -0.00255 -0.00308 -0.00731 -0.01064 1.84817 A46 2.53563 -0.01377 -0.01064 -0.03996 -0.05107 2.48456 A47 1.62482 0.00973 0.00585 0.02540 0.03095 1.65576 A48 2.12265 0.00405 0.00478 0.01468 0.02021 2.14285 A49 1.51606 -0.00962 -0.00586 -0.02529 -0.03146 1.48460 A50 2.62576 -0.00251 -0.00189 -0.01680 -0.02323 2.60254 A51 1.57511 0.00306 0.00031 0.03594 0.03833 1.61344 A52 2.13862 0.01148 0.00739 0.03238 0.03481 2.17342 A53 1.72852 0.00178 0.00090 0.02526 0.02524 1.75376 A54 1.53709 0.00180 0.00263 0.03957 0.04306 1.58015 A55 2.03649 -0.01483 -0.00970 -0.05022 -0.05850 1.97799 A56 1.89046 0.00351 0.00331 0.00310 0.00587 1.89633 A57 1.89233 0.00628 0.00363 0.02977 0.03329 1.92562 A58 1.89173 0.00517 0.00354 0.01507 0.01845 1.91018 A59 1.89041 0.00390 0.00329 0.01225 0.01511 1.90552 A60 1.85428 -0.00327 -0.00384 -0.00694 -0.01097 1.84331 A61 2.09517 0.00524 0.00020 0.02391 0.02374 2.11891 A62 1.87008 -0.00223 -0.00014 -0.01379 -0.01385 1.85622 A63 1.87850 -0.00078 0.00128 0.00043 0.00175 1.88025 A64 1.87472 -0.00099 0.00064 -0.00354 -0.00289 1.87184 A65 1.87086 -0.00151 0.00000 -0.00508 -0.00498 1.86588 A66 1.86289 -0.00020 -0.00237 -0.00466 -0.00711 1.85578 D1 0.00768 0.00237 0.00120 0.03459 0.03578 0.04346 D2 2.14886 0.00048 0.00206 0.01420 0.01684 2.16569 D3 -2.13244 0.00154 0.00056 0.02322 0.02439 -2.10805 D4 2.14669 0.00234 0.00167 0.03020 0.03138 2.17808 D5 -1.99531 0.00045 0.00253 0.00982 0.01244 -1.98287 D6 0.00657 0.00150 0.00103 0.01884 0.02000 0.02657 D7 -2.13984 0.00086 -0.00073 0.02032 0.01916 -2.12068 D8 0.00134 -0.00103 0.00013 -0.00007 0.00021 0.00155 D9 2.00322 0.00002 -0.00137 0.00896 0.00777 2.01099 D10 0.00787 0.00127 0.00126 0.01888 0.01900 0.02687 D11 2.14422 0.00070 0.00129 0.00591 0.00655 2.15076 D12 -2.14292 -0.00086 -0.00120 -0.00457 -0.00633 -2.14925 D13 -2.13406 0.00074 0.00030 0.01875 0.01864 -2.11543 D14 0.00229 0.00017 0.00034 0.00579 0.00618 0.00847 D15 1.99834 -0.00139 -0.00215 -0.00469 -0.00669 1.99164 D16 2.15106 0.00243 0.00246 0.03057 0.03256 2.18362 D17 -1.99577 0.00185 0.00250 0.01761 0.02010 -1.97567 D18 0.00027 0.00030 0.00001 0.00713 0.00723 0.00750 D19 -0.02783 -0.00661 -0.00451 -0.09545 -0.09879 -0.12663 D20 3.12691 0.00890 0.00572 0.13162 0.13998 -3.01630 D21 1.74764 -0.00323 -0.00152 -0.05091 -0.04960 1.69804 D22 -2.16585 -0.00591 -0.00484 -0.08497 -0.09051 -2.25636 D23 0.98889 0.00959 0.00539 0.14210 0.14826 1.13715 D24 -0.39038 -0.00253 -0.00185 -0.04043 -0.04131 -0.43169 D25 2.11145 -0.00681 -0.00402 -0.09183 -0.09647 2.01498 D26 -1.01699 0.00870 0.00620 0.13524 0.14230 -0.87470 D27 -2.39626 -0.00342 -0.00104 -0.04729 -0.04727 -2.44354 D28 0.03288 0.00741 0.00545 0.10419 0.11044 0.14332 D29 -3.09286 0.00791 0.00553 0.10650 0.11281 -2.98005 D30 -3.11535 -0.00037 0.00024 -0.01033 -0.00935 -3.12470 D31 0.04210 0.00013 0.00032 -0.00801 -0.00698 0.03512 D32 -1.55671 -0.00222 -0.00426 0.00994 0.00691 -1.54980 D33 1.60074 -0.00171 -0.00418 0.01225 0.00927 1.61001 D34 3.09026 -0.01211 -0.00824 -0.18176 -0.18789 2.90238 D35 0.04565 -0.00115 -0.00117 -0.01279 -0.01510 0.03056 D36 -1.46440 -0.01046 -0.00734 -0.15832 -0.16554 -1.62994 D37 -0.04021 0.00094 0.00050 0.01016 0.00945 -0.03076 D38 -3.08482 0.01190 0.00758 0.17913 0.18223 -2.90258 D39 1.68832 0.00260 0.00141 0.03360 0.03179 1.72011 D40 -1.84075 0.00144 0.00171 0.01170 0.01564 -1.82511 D41 1.39782 0.01240 0.00878 0.18067 0.18843 1.58626 D42 -0.11223 0.00309 0.00261 0.03514 0.03799 -0.07424 D43 -0.01579 -0.00304 -0.00265 -0.04428 -0.04433 -0.06012 D44 2.13819 -0.00212 0.00030 -0.03421 -0.03325 2.10494 D45 -2.15316 -0.00090 -0.00288 -0.02317 -0.02500 -2.17817 D46 3.09710 -0.00312 -0.00216 -0.04607 -0.04551 3.05159 D47 -1.03211 -0.00221 0.00080 -0.03601 -0.03443 -1.06654 D48 0.95973 -0.00098 -0.00238 -0.02497 -0.02619 0.93354 D49 3.11417 -0.00042 0.00010 -0.00323 -0.00353 3.11063 D50 -0.04393 -0.00007 -0.00012 0.00820 0.00733 -0.03660 D51 -0.00296 -0.00041 -0.00039 -0.00190 -0.00279 -0.00575 D52 3.12212 -0.00006 -0.00062 0.00953 0.00808 3.13020 D53 -0.00420 -0.00103 -0.00061 -0.01544 -0.01647 -0.02067 D54 -2.14180 -0.00037 -0.00086 -0.00188 -0.00350 -2.14530 D55 2.14702 0.00116 0.00192 0.00796 0.00901 2.15603 D56 -2.14647 -0.00192 -0.00160 -0.02800 -0.02886 -2.17533 D57 1.99911 -0.00126 -0.00184 -0.01444 -0.01589 1.98322 D58 0.00475 0.00027 0.00093 -0.00460 -0.00338 0.00137 D59 2.12812 -0.00180 -0.00126 -0.02537 -0.02587 2.10225 D60 -0.00948 -0.00114 -0.00150 -0.01181 -0.01290 -0.02238 D61 -2.00384 0.00039 0.00127 -0.00197 -0.00039 -2.00423 D62 0.00386 0.00097 0.00057 0.01575 0.01662 0.02048 D63 2.14486 0.00190 0.00135 0.03033 0.03132 2.17617 D64 -2.12897 0.00185 0.00114 0.02800 0.02877 -2.10020 D65 2.14244 0.00036 0.00097 0.00122 0.00257 2.14501 D66 -1.99975 0.00130 0.00175 0.01579 0.01727 -1.98248 D67 0.00961 0.00124 0.00154 0.01347 0.01472 0.02433 D68 -2.14622 -0.00120 -0.00178 -0.00862 -0.00991 -2.15613 D69 -0.00522 -0.00027 -0.00100 0.00595 0.00479 -0.00043 D70 2.00414 -0.00032 -0.00120 0.00363 0.00224 2.00638 D71 -0.00524 -0.00115 -0.00091 -0.01899 -0.01943 -0.02467 D72 2.13630 -0.00062 -0.00002 -0.01841 -0.01831 2.11799 D73 -2.14896 -0.00232 -0.00220 -0.03034 -0.03237 -2.18133 D74 -2.14292 -0.00068 -0.00117 -0.00542 -0.00623 -2.14915 D75 -0.00139 -0.00014 -0.00027 -0.00483 -0.00511 -0.00650 D76 1.99654 -0.00184 -0.00245 -0.01676 -0.01917 1.97738 D77 2.14411 0.00097 0.00130 0.00552 0.00706 2.15117 D78 -1.99754 0.00151 0.00220 0.00610 0.00819 -1.98935 D79 0.00039 -0.00019 0.00002 -0.00583 -0.00587 -0.00548 D80 3.13338 0.00318 0.00172 0.05616 0.05658 -3.09323 D81 0.01114 0.00280 0.00203 0.04290 0.04391 0.05505 D82 0.98176 0.00225 -0.00086 0.04323 0.04203 1.02379 D83 -2.14048 0.00188 -0.00055 0.02998 0.02936 -2.11111 D84 -1.01093 0.00100 0.00217 0.03212 0.03355 -0.97739 D85 2.15001 0.00062 0.00249 0.01886 0.02088 2.17089 D86 0.04214 0.00014 0.00033 -0.00803 -0.00703 0.03511 D87 3.12706 -0.00692 -0.00412 -0.10943 -0.11718 3.00987 D88 -1.52431 -0.00133 0.00097 -0.03904 -0.03891 -1.56322 D89 -3.11049 0.00012 -0.00002 -0.00112 -0.00009 -3.11058 D90 -0.02558 -0.00694 -0.00446 -0.10252 -0.11024 -0.13582 D91 1.60624 -0.00134 0.00063 -0.03213 -0.03197 1.57427 D92 3.04976 -0.00753 -0.00487 -0.10851 -0.11468 2.93508 D93 -1.09427 -0.00842 -0.00436 -0.12184 -0.12653 -1.22081 D94 0.91085 -0.00718 -0.00531 -0.11291 -0.11858 0.79227 D95 0.02310 0.00626 0.00387 0.09422 0.09853 0.12164 D96 2.16225 0.00537 0.00438 0.08089 0.08668 2.24894 D97 -2.11581 0.00662 0.00343 0.08981 0.09464 -2.02117 D98 -1.71336 0.00216 0.00074 0.03649 0.03490 -1.67845 D99 0.42579 0.00127 0.00125 0.02316 0.02306 0.44885 D100 2.43092 0.00252 0.00030 0.03209 0.03101 2.46193 D101 -0.00781 -0.00228 -0.00121 -0.03404 -0.03525 -0.04306 D102 -2.14709 -0.00223 -0.00173 -0.02971 -0.03124 -2.17834 D103 2.13960 -0.00079 0.00070 -0.02016 -0.01931 2.12029 D104 -2.14631 -0.00051 -0.00160 -0.01445 -0.01631 -2.16261 D105 1.99760 -0.00046 -0.00212 -0.01012 -0.01230 1.98530 D106 0.00111 0.00098 0.00030 -0.00057 -0.00036 0.00074 D107 2.13210 -0.00139 -0.00059 -0.02048 -0.02128 2.11082 D108 -0.00719 -0.00133 -0.00111 -0.01615 -0.01727 -0.02445 D109 -2.00367 0.00011 0.00131 -0.00660 -0.00533 -2.00901 Item Value Threshold Converged? Maximum Force 0.062174 0.000450 NO RMS Force 0.007077 0.000300 NO Maximum Displacement 0.308411 0.001800 NO RMS Displacement 0.077640 0.001200 NO Predicted change in Energy=-3.539193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.446991 -0.228390 -0.166835 2 6 0 -3.202242 -1.134500 -0.088078 3 6 0 -1.890810 -0.356479 0.082228 4 6 0 -1.782067 1.148413 0.010098 5 6 0 -2.952152 2.025224 -0.057463 6 6 0 -4.323704 1.317726 -0.134487 7 1 0 -4.977715 -0.479333 -1.107534 8 1 0 -3.310721 -1.838069 0.760957 9 1 0 -2.932077 2.711848 0.818350 10 1 0 -4.812839 1.688980 -1.058018 11 6 0 2.079725 1.378788 -0.064964 12 6 0 0.693450 2.062272 -0.055395 13 6 0 -0.458209 1.160273 0.012838 14 6 0 -0.316707 -0.339730 0.140552 15 6 0 1.002947 -1.093754 0.042896 16 6 0 2.232709 -0.165619 -0.032794 17 1 0 2.589603 1.722715 -0.987699 18 1 0 0.633084 2.783069 0.790528 19 1 0 1.096782 -1.759160 0.923535 20 1 0 2.797840 -0.442444 -0.945690 21 1 0 -3.155599 -1.770063 -0.998887 22 1 0 -5.119171 -0.532007 0.660623 23 1 0 -4.936746 1.685089 0.712714 24 1 0 -2.852380 2.674605 -0.956696 25 1 0 0.607056 2.672470 -0.982623 26 1 0 2.660300 1.790750 0.784537 27 1 0 2.883801 -0.422488 0.826640 28 1 0 0.998542 -1.767153 -0.841905 29 1 0 -0.308624 -0.455629 1.317103 30 1 0 -1.957874 -0.560673 1.247690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541635 0.000000 3 C 2.571479 1.534332 0.000000 4 C 3.004782 2.690395 1.510539 0.000000 5 C 2.706525 3.169753 2.611220 1.463715 0.000000 6 C 1.551361 2.696895 2.961234 2.551371 1.545199 7 H 1.108853 2.149613 3.310530 3.756438 3.387972 8 H 2.177837 1.107988 2.161465 3.437972 3.965276 9 H 3.451167 3.960933 3.322762 2.102409 1.113061 10 H 2.145777 3.392174 3.744639 3.258629 2.139234 11 C 6.722457 5.849472 4.335662 3.869385 5.073236 12 C 5.628827 5.039527 3.542273 2.639623 3.645792 13 C 4.227416 3.578531 2.087510 1.323913 2.640612 14 C 4.143203 3.001706 1.575272 2.092575 3.546518 15 C 5.522198 4.207425 2.986461 3.575569 5.037947 16 C 6.681340 5.520913 4.129536 4.224565 5.628782 17 H 7.348081 6.520618 5.053899 4.520721 5.627425 18 H 5.982691 5.552388 4.090048 3.018960 3.761294 19 H 5.853682 4.460400 3.406027 4.192389 5.628303 20 H 7.289720 6.100444 4.800775 4.941650 6.319869 21 H 2.176410 1.111616 2.183282 3.379667 3.915594 22 H 1.108465 2.144334 3.284458 3.792527 3.427980 23 H 2.162144 3.405855 3.720650 3.276231 2.155800 24 H 3.405002 3.922522 3.345363 2.099886 1.113674 25 H 5.884207 5.459302 4.067896 3.002690 3.734007 26 H 7.449538 6.609685 5.080987 4.554884 5.680102 27 H 7.400351 6.195449 4.832744 4.990471 6.389937 28 H 5.698890 4.314521 3.345501 4.118036 5.532220 29 H 4.402249 3.287616 2.009492 2.540128 3.877152 30 H 2.882187 1.913637 1.185114 2.117433 3.062495 6 7 8 9 10 6 C 0.000000 7 H 2.145687 0.000000 8 H 3.433220 2.848910 0.000000 9 H 2.188173 4.251741 4.566006 0.000000 10 H 1.109049 2.175136 4.243242 2.846801 0.000000 11 C 6.404098 7.372043 6.331447 5.260746 6.970639 12 C 5.072716 6.303084 5.649113 3.785476 5.609262 13 C 3.871505 4.936545 4.205539 3.029233 4.515425 14 C 4.344978 4.827235 3.405002 4.075745 5.076163 15 C 5.849779 6.121219 4.435916 5.528865 6.540565 16 C 6.722887 7.296828 5.844378 5.973213 7.357334 17 H 6.977522 7.882111 7.109909 5.893144 7.402853 18 H 5.250964 6.762172 6.075310 3.565980 5.854248 19 H 6.322050 6.531670 4.411207 6.019360 7.123191 20 H 7.380558 7.777326 6.494223 6.774463 7.904304 21 H 3.412639 2.235597 1.767976 4.841471 3.836004 22 H 2.164828 1.774588 2.233015 3.915463 2.824951 23 H 1.108388 2.828374 3.880583 2.254793 1.775066 24 H 2.163779 3.806195 4.850220 1.777224 2.196615 25 H 5.183344 6.413979 6.223665 3.971211 5.508919 26 H 7.060075 8.189778 6.987272 5.667825 7.697607 27 H 7.476647 8.096153 6.354549 6.606707 8.200518 28 H 6.192191 6.119207 4.598255 6.186086 6.764888 29 H 4.623070 5.261163 3.351570 4.142967 5.525260 30 H 3.322041 3.830553 1.923238 3.441337 4.304423 11 12 13 14 15 11 C 0.000000 12 C 1.545639 0.000000 13 C 2.548512 1.464438 0.000000 14 C 2.956083 2.613126 1.512066 0.000000 15 C 2.698990 3.172688 2.686358 1.523015 0.000000 16 C 1.552299 2.708012 3.000186 2.561228 1.542556 17 H 1.108919 2.140067 3.256774 3.738084 3.392949 18 H 2.190124 1.113005 2.104564 3.328130 3.965540 19 H 3.433661 3.965391 3.430811 2.150766 1.107743 20 H 2.146684 3.390381 3.753576 3.300133 2.150150 21 H 6.180298 5.512908 4.109303 3.376904 4.340070 22 H 7.483429 6.405430 5.000800 4.834367 6.178792 23 H 7.066078 5.694854 4.563173 5.076615 6.591705 24 H 5.176870 3.709476 2.994203 4.088986 5.482998 25 H 2.164363 1.113354 2.100589 3.344879 3.923374 26 H 1.108347 2.155854 3.273853 3.717019 3.408402 27 H 2.164739 3.427778 3.786350 3.274266 2.145335 28 H 3.416070 3.921246 3.379724 2.175463 1.111917 29 H 3.313519 3.037718 2.081976 1.182273 1.936756 30 H 4.667631 3.950619 2.595286 1.991984 3.240704 16 17 18 19 20 16 C 0.000000 17 H 2.145931 0.000000 18 H 3.454189 2.848581 0.000000 19 H 2.178134 4.243205 4.567774 0.000000 20 H 1.108776 2.175556 4.254945 2.849796 0.000000 21 H 5.704511 6.723613 6.187660 4.666751 6.099904 22 H 7.393592 8.199142 6.640409 6.341380 8.078819 23 H 7.441907 7.716136 5.677554 6.950594 8.191490 24 H 5.897339 5.524694 3.900387 6.228116 6.452992 25 H 3.405829 2.198307 1.776788 4.848981 3.808358 26 H 2.162924 1.774950 2.257064 3.881465 2.828384 27 H 1.108390 2.824938 3.916968 2.233723 1.774525 28 H 2.177783 3.838217 4.847981 1.768189 2.236760 29 H 2.892179 4.296163 3.413687 1.956848 3.843244 30 H 4.399624 5.557911 4.254723 3.297328 5.238483 21 22 23 24 25 21 H 0.000000 22 H 2.853484 0.000000 23 H 4.247368 2.225198 0.000000 24 H 4.455199 4.246930 2.847920 0.000000 25 H 5.821850 6.764510 5.880716 3.459534 0.000000 26 H 7.048735 8.119773 7.598120 5.848310 2.848876 27 H 6.451578 8.005443 8.100359 6.758406 4.246854 28 H 4.157107 6.419469 7.040061 5.879796 4.459071 29 H 3.898308 4.855735 5.134927 4.630251 3.989012 30 H 2.818560 3.215473 3.768730 4.015779 4.691096 26 27 28 29 30 26 H 0.000000 27 H 2.224893 0.000000 28 H 4.250343 2.854184 0.000000 29 H 3.760898 3.230051 2.844308 0.000000 30 H 5.203002 4.861913 3.816071 1.654049 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 -3.341474 -0.662287 -0.127571 2 6 0 -2.104388 -1.581933 -0.105007 3 6 0 -0.782886 -0.822960 0.073216 4 6 0 -0.660843 0.682561 0.057680 5 6 0 -1.823376 1.571825 0.043906 6 6 0 -3.202769 0.880226 -0.037369 7 1 0 -3.890035 -0.871628 -1.068215 8 1 0 -2.205628 -2.317025 0.717811 9 1 0 -1.782239 2.223618 0.945227 10 1 0 -3.703467 1.291542 -0.937430 11 6 0 3.201227 0.880945 -0.073474 12 6 0 1.821953 1.575978 -0.014040 13 6 0 0.662932 0.682400 0.038563 14 6 0 0.792053 -0.822651 0.105604 15 6 0 2.102586 -1.584138 -0.043451 16 6 0 3.339824 -0.664856 -0.103807 17 1 0 3.699109 1.255941 -0.990640 18 1 0 1.782499 2.263803 0.860099 19 1 0 2.204514 -2.284147 0.809012 20 1 0 3.887125 -0.910997 -1.036148 21 1 0 -2.078904 -2.181944 -1.040435 22 1 0 -4.002810 -0.991836 0.698702 23 1 0 -3.798183 1.219820 0.833655 24 1 0 -1.732193 2.254804 -0.831019 25 1 0 1.726164 2.222569 -0.915317 26 1 0 3.799679 1.254279 0.781458 27 1 0 4.002496 -0.960841 0.733921 28 1 0 2.077096 -2.222507 -0.953502 29 1 0 0.818423 -0.984343 1.276471 30 1 0 -0.832684 -1.071768 1.230847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0565520 0.5654073 0.4569732 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 406.8625393345 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001385 -0.000235 0.000255 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.131654127241 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005245510 0.004235760 0.000732007 2 6 0.015906168 0.002016961 -0.037833488 3 6 -0.022851128 -0.017285813 0.058174011 4 6 -0.039999405 -0.003467823 -0.019997005 5 6 -0.000205738 0.004827531 0.000285470 6 6 0.002686917 -0.003853716 0.000503768 7 1 -0.000642616 -0.001033284 0.000343330 8 1 0.000138665 -0.000053915 -0.001812510 9 1 -0.001963364 0.000214265 -0.000702236 10 1 -0.001663259 0.000666877 0.000506468 11 6 -0.002628795 -0.003970043 0.000602893 12 6 0.000193515 0.003932331 0.000769632 13 6 0.040907986 0.000098047 -0.016149538 14 6 0.015915868 -0.007433287 0.051114205 15 6 -0.011216285 -0.000725597 -0.036859248 16 6 -0.004897945 0.004195942 0.000374245 17 1 0.001584055 0.000757044 0.000501757 18 1 0.002093725 0.000131226 -0.000719285 19 1 0.000325629 -0.000574096 -0.001603212 20 1 0.000637880 -0.000920311 0.000421660 21 1 -0.000122169 0.001192625 0.000806654 22 1 -0.000810715 0.001047740 -0.000530350 23 1 0.000108485 -0.000459907 -0.000458984 24 1 0.000253384 0.001399060 0.000481714 25 1 -0.000409811 0.001349254 0.000331675 26 1 -0.000072344 -0.000536473 -0.000450342 27 1 0.000774679 0.000985494 -0.000555418 28 1 0.000300719 0.001161382 0.000765091 29 1 0.002006306 0.003913014 0.000207924 30 1 -0.001595917 0.008189712 0.000749114 ------------------------------------------------------------------- Cartesian Forces: Max 0.058174011 RMS 0.012713457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037649746 RMS 0.004177044 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 DE= -3.60D-02 DEPred=-3.54D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 8.4853D-01 2.1147D+00 Trust test= 1.02D+00 RLast= 7.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01531 0.01541 0.01644 0.01935 0.02022 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.03255 Eigenvalues --- 0.03493 0.03678 0.03691 0.03831 0.04427 Eigenvalues --- 0.04437 0.04441 0.04975 0.04990 0.06011 Eigenvalues --- 0.06011 0.06170 0.06179 0.06379 0.06394 Eigenvalues --- 0.06764 0.06773 0.09088 0.09108 0.09283 Eigenvalues --- 0.09346 0.09362 0.09770 0.10479 0.10485 Eigenvalues --- 0.10500 0.10531 0.10549 0.10551 0.10820 Eigenvalues --- 0.10948 0.12383 0.12569 0.13464 0.13466 Eigenvalues --- 0.19569 0.22045 0.22066 0.22119 0.23347 Eigenvalues --- 0.23544 0.24621 0.31070 0.36125 0.36453 Eigenvalues --- 0.37211 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37606 0.41673 0.42628 0.43129 Eigenvalues --- 0.44583 0.44990 0.46167 0.46445 0.46460 Eigenvalues --- 0.46463 0.46491 0.54235 0.54966 RFO step: Lambda=-3.00860434D-02 EMin= 1.53125373D-02 Quartic linear search produced a step of 0.32675. Iteration 1 RMS(Cart)= 0.07122967 RMS(Int)= 0.00576476 Iteration 2 RMS(Cart)= 0.00833644 RMS(Int)= 0.00267959 Iteration 3 RMS(Cart)= 0.00014257 RMS(Int)= 0.00267926 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00267926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91327 -0.00022 0.00877 -0.00384 0.00459 2.91786 R2 2.93165 -0.00156 0.01021 -0.00656 0.00135 2.93300 R3 2.09543 0.00025 0.00364 0.00019 0.00383 2.09926 R4 2.09470 -0.00019 0.00349 -0.00094 0.00255 2.09725 R5 2.89947 -0.01436 0.00218 -0.03261 -0.02835 2.87112 R6 2.09379 -0.00137 0.00221 -0.00392 -0.00171 2.09208 R7 2.10065 -0.00135 0.00374 -0.00396 -0.00022 2.10043 R8 2.85451 0.00318 0.00887 0.00491 0.01606 2.87056 R9 2.97683 0.00774 0.00883 0.02086 0.03513 3.01196 R10 2.23954 -0.00058 0.02027 -0.00337 0.01689 2.25643 R11 2.76602 0.00193 0.00004 0.00391 0.00435 2.77038 R12 2.50183 0.03765 -0.06465 0.11606 0.04596 2.54780 R13 2.92000 -0.00138 0.00904 -0.00518 0.00167 2.92168 R14 2.10338 -0.00046 0.00605 -0.00178 0.00427 2.10765 R15 2.10454 0.00045 0.00639 0.00054 0.00693 2.11147 R16 2.09580 0.00054 0.00381 0.00092 0.00473 2.10053 R17 2.09455 -0.00056 0.00347 -0.00190 0.00157 2.09612 R18 2.92083 -0.00121 0.00920 -0.00514 0.00183 2.92266 R19 2.93342 -0.00174 0.01024 -0.00716 0.00081 2.93423 R20 2.09555 0.00055 0.00373 0.00095 0.00468 2.10023 R21 2.09447 -0.00058 0.00345 -0.00194 0.00150 2.09597 R22 2.76739 0.00160 0.00009 0.00312 0.00355 2.77094 R23 2.10327 -0.00058 0.00599 -0.00208 0.00390 2.10718 R24 2.10393 0.00050 0.00622 0.00067 0.00688 2.11082 R25 2.85739 0.00303 0.00914 0.00542 0.01637 2.87376 R26 2.87808 -0.01001 0.00284 -0.02295 -0.01805 2.86003 R27 2.23417 -0.00016 0.02041 -0.00227 0.01814 2.25231 R28 2.91501 -0.00022 0.00914 -0.00375 0.00510 2.92011 R29 2.09333 -0.00090 0.00285 -0.00274 0.00011 2.09344 R30 2.10122 -0.00131 0.00417 -0.00389 0.00028 2.10150 R31 2.09528 0.00021 0.00361 0.00008 0.00369 2.09898 R32 2.09455 -0.00020 0.00346 -0.00097 0.00249 2.09705 A1 2.11828 0.00381 0.00784 0.01316 0.02049 2.13877 A2 1.87211 -0.00079 -0.00118 -0.00202 -0.00265 1.86946 A3 1.86554 -0.00089 -0.00159 -0.00006 -0.00199 1.86355 A4 1.85591 -0.00150 -0.00451 -0.00820 -0.01277 1.84314 A5 1.88137 -0.00105 0.00067 -0.00029 0.00057 1.88195 A6 1.85569 0.00007 -0.00232 -0.00472 -0.00715 1.84855 A7 1.97987 -0.00388 -0.01864 -0.01712 -0.03151 1.94836 A8 1.91062 0.00126 0.00730 0.00567 0.01059 1.92121 A9 1.90506 0.00109 0.00474 0.00368 0.00815 1.91321 A10 1.89718 0.00024 0.00092 -0.00426 -0.00483 1.89234 A11 1.92304 0.00228 0.01009 0.01535 0.02451 1.94754 A12 1.84306 -0.00077 -0.00333 -0.00232 -0.00518 1.83788 A13 2.16688 0.00249 0.01078 0.00283 -0.00079 2.16609 A14 2.61315 -0.00887 0.00004 -0.04339 -0.05257 2.56057 A15 1.54421 0.00415 0.02600 0.05936 0.09158 1.63580 A16 1.48995 0.00492 -0.01512 0.01617 -0.00081 1.48914 A17 1.79537 0.00001 -0.00160 0.01015 0.00576 1.80113 A18 1.59277 0.00086 0.00847 0.03431 0.04598 1.63874 A19 2.14295 0.00274 0.00680 0.00931 0.01939 2.16234 A20 1.65170 -0.00487 0.01548 -0.01543 0.00185 1.65355 A21 2.48831 0.00212 -0.02229 0.00601 -0.02142 2.46688 A22 2.02371 -0.00672 -0.01560 -0.02340 -0.03870 1.98501 A23 1.89525 0.00279 0.00763 0.01288 0.02020 1.91545 A24 1.89120 0.00282 0.00606 0.01094 0.01685 1.90804 A25 1.91525 0.00227 0.00646 0.00827 0.01636 1.93161 A26 1.88205 0.00050 -0.00022 -0.00270 -0.00434 1.87771 A27 1.84837 -0.00129 -0.00357 -0.00477 -0.00851 1.83986 A28 2.12692 0.00084 0.00642 0.00361 0.00714 2.13406 A29 1.85585 -0.00076 -0.00405 -0.00701 -0.01048 1.84537 A30 1.87790 -0.00004 0.00143 0.00341 0.00575 1.88365 A31 1.85429 -0.00036 -0.00371 -0.00387 -0.00702 1.84727 A32 1.87662 0.00051 0.00131 0.00742 0.00970 1.88632 A33 1.85627 -0.00036 -0.00256 -0.00527 -0.00814 1.84812 A34 2.12730 0.00123 0.00682 0.00427 0.00812 2.13542 A35 1.85500 -0.00059 -0.00385 -0.00507 -0.00839 1.84661 A36 1.87623 0.00049 0.00138 0.00812 0.01050 1.88673 A37 1.85511 -0.00094 -0.00443 -0.00777 -0.01156 1.84355 A38 1.87789 -0.00010 0.00142 0.00380 0.00607 1.88396 A39 1.85630 -0.00030 -0.00252 -0.00515 -0.00798 1.84832 A40 2.01890 -0.00588 -0.01564 -0.02062 -0.03616 1.98274 A41 1.91742 0.00238 0.00731 0.00976 0.01903 1.93645 A42 1.88263 -0.00010 -0.00100 -0.00583 -0.00854 1.87409 A43 1.89739 0.00247 0.00771 0.01282 0.02033 1.91773 A44 1.89163 0.00258 0.00587 0.00926 0.01488 1.90651 A45 1.84817 -0.00114 -0.00348 -0.00444 -0.00806 1.84011 A46 2.48456 0.00357 -0.01669 0.01029 -0.01146 2.47310 A47 1.65576 -0.00581 0.01011 -0.01798 -0.00623 1.64953 A48 2.14285 0.00224 0.00660 0.00776 0.01760 2.16046 A49 1.48460 0.00577 -0.01028 0.01785 0.00582 1.49042 A50 2.60254 -0.00987 -0.00759 -0.04929 -0.06292 2.53961 A51 1.61344 0.00132 0.01253 0.03076 0.04661 1.66006 A52 2.17342 0.00218 0.01137 0.00148 -0.00183 2.17159 A53 1.75376 0.00155 0.00825 0.02581 0.03168 1.78544 A54 1.58015 0.00355 0.01407 0.05135 0.07153 1.65168 A55 1.97799 -0.00411 -0.01912 -0.01666 -0.03164 1.94635 A56 1.89633 0.00060 0.00192 -0.00242 -0.00196 1.89437 A57 1.92562 0.00245 0.01088 0.01622 0.02606 1.95168 A58 1.91018 0.00089 0.00603 0.00216 0.00550 1.91568 A59 1.90552 0.00128 0.00494 0.00468 0.00981 1.91533 A60 1.84331 -0.00089 -0.00358 -0.00316 -0.00629 1.83702 A61 2.11891 0.00356 0.00776 0.01215 0.01944 2.13835 A62 1.85622 -0.00151 -0.00453 -0.00794 -0.01243 1.84379 A63 1.88025 -0.00090 0.00057 -0.00005 0.00063 1.88087 A64 1.87184 -0.00061 -0.00094 -0.00101 -0.00137 1.87047 A65 1.86588 -0.00092 -0.00163 -0.00054 -0.00254 1.86334 A66 1.85578 0.00005 -0.00232 -0.00465 -0.00707 1.84872 D1 0.04346 0.00212 0.01169 0.03577 0.04823 0.09169 D2 2.16569 0.00070 0.00550 0.02274 0.02841 2.19411 D3 -2.10805 0.00108 0.00797 0.02512 0.03271 -2.07534 D4 2.17808 0.00218 0.01025 0.03240 0.04340 2.22148 D5 -1.98287 0.00076 0.00407 0.01937 0.02358 -1.95929 D6 0.02657 0.00113 0.00653 0.02175 0.02788 0.05445 D7 -2.12068 0.00147 0.00626 0.02601 0.03306 -2.08763 D8 0.00155 0.00005 0.00007 0.01298 0.01324 0.01479 D9 2.01099 0.00043 0.00254 0.01535 0.01753 2.02853 D10 0.02687 0.00125 0.00621 0.01876 0.02585 0.05271 D11 2.15076 0.00067 0.00214 0.00964 0.01176 2.16252 D12 -2.14925 -0.00013 -0.00207 0.00185 0.00009 -2.14916 D13 -2.11543 0.00089 0.00609 0.01931 0.02616 -2.08926 D14 0.00847 0.00031 0.00202 0.01020 0.01207 0.02055 D15 1.99164 -0.00049 -0.00219 0.00240 0.00041 1.99205 D16 2.18362 0.00201 0.01064 0.02879 0.04011 2.22373 D17 -1.97567 0.00143 0.00657 0.01968 0.02602 -1.94964 D18 0.00750 0.00063 0.00236 0.01188 0.01436 0.02186 D19 -0.12663 -0.00588 -0.03228 -0.09612 -0.12904 -0.25567 D20 -3.01630 0.00646 0.04574 0.12888 0.17018 -2.84612 D21 1.69804 -0.00262 -0.01621 -0.04215 -0.05676 1.64128 D22 -2.25636 -0.00506 -0.02957 -0.08881 -0.11854 -2.37490 D23 1.13715 0.00727 0.04844 0.13619 0.18068 1.31783 D24 -0.43169 -0.00180 -0.01350 -0.03484 -0.04626 -0.47795 D25 2.01498 -0.00552 -0.03152 -0.09203 -0.12304 1.89194 D26 -0.87470 0.00681 0.04650 0.13297 0.17618 -0.69851 D27 -2.44354 -0.00226 -0.01545 -0.03806 -0.05076 -2.49429 D28 0.14332 0.00700 0.03609 0.10661 0.14799 0.29131 D29 -2.98005 0.00757 0.03686 0.11101 0.15486 -2.82519 D30 -3.12470 -0.00097 -0.00305 -0.01378 -0.01812 3.14037 D31 0.03512 -0.00040 -0.00228 -0.00938 -0.01126 0.02386 D32 -1.54980 0.00103 0.00226 0.02439 0.02858 -1.52122 D33 1.61001 0.00160 0.00303 0.02879 0.03544 1.64546 D34 2.90238 -0.00977 -0.06139 -0.17738 -0.23201 2.67037 D35 0.03056 -0.00091 -0.00493 -0.01067 -0.01589 0.01467 D36 -1.62994 -0.00816 -0.05409 -0.15343 -0.20323 -1.83317 D37 -0.03076 -0.00007 0.00309 0.00685 0.00961 -0.02115 D38 -2.90258 0.00879 0.05954 0.17356 0.22573 -2.67685 D39 1.72011 0.00154 0.01039 0.03080 0.03838 1.75849 D40 -1.82511 -0.00004 0.00511 -0.00071 0.00721 -1.81789 D41 1.58626 0.00882 0.06157 0.16599 0.22334 1.80959 D42 -0.07424 0.00157 0.01241 0.02324 0.03599 -0.03825 D43 -0.06012 -0.00257 -0.01448 -0.04101 -0.05683 -0.11694 D44 2.10494 -0.00221 -0.01086 -0.03669 -0.04753 2.05741 D45 -2.17817 -0.00080 -0.00817 -0.02991 -0.03766 -2.21583 D46 3.05159 -0.00359 -0.01487 -0.04851 -0.06697 2.98462 D47 -1.06654 -0.00323 -0.01125 -0.04419 -0.05768 -1.12422 D48 0.93354 -0.00183 -0.00856 -0.03740 -0.04781 0.88573 D49 3.11063 -0.00099 -0.00115 -0.00685 -0.00989 3.10074 D50 -0.03660 0.00037 0.00240 0.00960 0.01160 -0.02500 D51 -0.00575 -0.00018 -0.00091 -0.00071 -0.00176 -0.00751 D52 3.13020 0.00118 0.00264 0.01574 0.01973 -3.13326 D53 -0.02067 -0.00095 -0.00538 -0.01750 -0.02339 -0.04406 D54 -2.14530 -0.00017 -0.00114 -0.00691 -0.00767 -2.15297 D55 2.15603 0.00018 0.00294 -0.00244 0.00059 2.15662 D56 -2.17533 -0.00150 -0.00943 -0.02399 -0.03437 -2.20970 D57 1.98322 -0.00073 -0.00519 -0.01339 -0.01865 1.96457 D58 0.00137 -0.00038 -0.00110 -0.00892 -0.01039 -0.00902 D59 2.10225 -0.00144 -0.00845 -0.02119 -0.03041 2.07184 D60 -0.02238 -0.00066 -0.00421 -0.01059 -0.01469 -0.03707 D61 -2.00423 -0.00031 -0.00013 -0.00612 -0.00643 -2.01066 D62 0.02048 0.00103 0.00543 0.01801 0.02383 0.04431 D63 2.17617 0.00187 0.01023 0.02765 0.03889 2.21507 D64 -2.10020 0.00171 0.00940 0.02430 0.03450 -2.06570 D65 2.14501 0.00008 0.00084 0.00574 0.00606 2.15107 D66 -1.98248 0.00092 0.00564 0.01539 0.02112 -1.96135 D67 0.02433 0.00076 0.00481 0.01204 0.01674 0.04107 D68 -2.15613 -0.00032 -0.00324 0.00117 -0.00229 -2.15842 D69 -0.00043 0.00052 0.00156 0.01081 0.01277 0.01234 D70 2.00638 0.00036 0.00073 0.00746 0.00838 2.01476 D71 -0.02467 -0.00150 -0.00635 -0.02136 -0.02880 -0.05347 D72 2.11799 -0.00108 -0.00598 -0.02101 -0.02778 2.09021 D73 -2.18133 -0.00216 -0.01058 -0.03014 -0.04143 -2.22276 D74 -2.14915 -0.00072 -0.00204 -0.01037 -0.01253 -2.16169 D75 -0.00650 -0.00030 -0.00167 -0.01002 -0.01151 -0.01801 D76 1.97738 -0.00138 -0.00626 -0.01916 -0.02516 1.95221 D77 2.15117 0.00012 0.00231 -0.00253 -0.00069 2.15049 D78 -1.98935 0.00054 0.00267 -0.00218 0.00033 -1.98902 D79 -0.00548 -0.00054 -0.00192 -0.01132 -0.01332 -0.01880 D80 -3.09323 0.00465 0.01849 0.06394 0.08643 -3.00680 D81 0.05505 0.00305 0.01435 0.04450 0.06074 0.11578 D82 1.02379 0.00379 0.01373 0.05572 0.07175 1.09555 D83 -2.11111 0.00220 0.00959 0.03628 0.04606 -2.06505 D84 -0.97739 0.00249 0.01096 0.04941 0.06228 -0.91511 D85 2.17089 0.00090 0.00682 0.02997 0.03659 2.20748 D86 0.03511 -0.00041 -0.00230 -0.00940 -0.01129 0.02382 D87 3.00987 -0.00884 -0.03829 -0.12497 -0.17081 2.83907 D88 -1.56322 -0.00268 -0.01271 -0.04195 -0.05779 -1.62101 D89 -3.11058 0.00059 -0.00003 0.00258 0.00463 -3.10595 D90 -0.13582 -0.00784 -0.03602 -0.11299 -0.15489 -0.29071 D91 1.57427 -0.00169 -0.01045 -0.02997 -0.04188 1.53240 D92 2.93508 -0.00507 -0.03747 -0.10591 -0.13819 2.79688 D93 -1.22081 -0.00624 -0.04134 -0.11598 -0.15307 -1.37388 D94 0.79227 -0.00563 -0.03875 -0.11224 -0.14731 0.64496 D95 0.12164 0.00652 0.03220 0.10021 0.13325 0.25488 D96 2.24894 0.00535 0.02832 0.09014 0.11837 2.36731 D97 -2.02117 0.00597 0.03092 0.09389 0.12413 -1.89704 D98 -1.67845 0.00174 0.01141 0.03194 0.04250 -1.63596 D99 0.44885 0.00057 0.00753 0.02186 0.02762 0.47646 D100 2.46193 0.00118 0.01013 0.02561 0.03338 2.49531 D101 -0.04306 -0.00219 -0.01152 -0.03535 -0.04741 -0.09047 D102 -2.17834 -0.00221 -0.01021 -0.03253 -0.04347 -2.22181 D103 2.12029 -0.00155 -0.00631 -0.02647 -0.03355 2.08674 D104 -2.16261 -0.00081 -0.00533 -0.02252 -0.02780 -2.19042 D105 1.98530 -0.00084 -0.00402 -0.01970 -0.02387 1.96143 D106 0.00074 -0.00017 -0.00012 -0.01365 -0.01395 -0.01321 D107 2.11082 -0.00094 -0.00695 -0.02253 -0.02882 2.08200 D108 -0.02445 -0.00097 -0.00564 -0.01971 -0.02489 -0.04934 D109 -2.00901 -0.00030 -0.00174 -0.01365 -0.01497 -2.02398 Item Value Threshold Converged? Maximum Force 0.037650 0.000450 NO RMS Force 0.004177 0.000300 NO Maximum Displacement 0.342554 0.001800 NO RMS Displacement 0.075994 0.001200 NO Predicted change in Energy=-2.602282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392635 -0.241828 -0.222197 2 6 0 -3.154334 -1.151838 -0.071778 3 6 0 -1.905002 -0.349090 0.249356 4 6 0 -1.797336 1.158045 0.093066 5 6 0 -2.952539 2.050613 -0.041255 6 6 0 -4.301378 1.306834 -0.174678 7 1 0 -4.859143 -0.483785 -1.200910 8 1 0 -3.317916 -1.884837 0.741600 9 1 0 -2.979299 2.763890 0.815750 10 1 0 -4.752404 1.664628 -1.125522 11 6 0 2.057198 1.367998 -0.093002 12 6 0 0.690936 2.088982 -0.018801 13 6 0 -0.449250 1.175145 0.103522 14 6 0 -0.312091 -0.326640 0.299585 15 6 0 0.955375 -1.111353 0.038194 16 6 0 2.180621 -0.179803 -0.098925 17 1 0 2.528647 1.709561 -1.039719 18 1 0 0.675222 2.828618 0.815510 19 1 0 1.112877 -1.816136 0.878251 20 1 0 2.682257 -0.436568 -1.056084 21 1 0 -3.024047 -1.760039 -0.992945 22 1 0 -5.121913 -0.563078 0.550231 23 1 0 -4.972626 1.663744 0.633043 24 1 0 -2.825473 2.685255 -0.952044 25 1 0 0.580756 2.691923 -0.952612 26 1 0 2.697854 1.758739 0.723745 27 1 0 2.891544 -0.465867 0.703704 28 1 0 0.866427 -1.750705 -0.867347 29 1 0 -0.241827 -0.422460 1.485519 30 1 0 -2.021287 -0.493216 1.428962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544064 0.000000 3 C 2.534203 1.519329 0.000000 4 C 2.965571 2.684059 1.519037 0.000000 5 C 2.713282 3.208947 2.634456 1.466020 0.000000 6 C 1.552075 2.715025 2.943553 2.522707 1.546084 7 H 1.110879 2.151188 3.293685 3.707376 3.376849 8 H 2.187099 1.107083 2.144096 3.462931 4.029159 9 H 3.479827 4.018864 3.341490 2.120860 1.115320 10 H 2.140094 3.405390 3.748739 3.236357 2.136383 11 C 6.648953 5.788789 4.331816 3.864730 5.056294 12 C 5.596137 5.029097 3.571414 2.659071 3.643747 13 C 4.202880 3.572542 2.112765 1.348236 2.655911 14 C 4.114644 2.982818 1.593861 2.110188 3.569239 15 C 5.424490 4.111379 2.967726 3.567996 5.027538 16 C 6.574705 5.422852 4.103934 4.201291 5.597090 17 H 7.237431 6.435897 5.055393 4.505719 5.581814 18 H 6.015617 5.594354 4.132301 3.070225 3.807885 19 H 5.830961 4.421870 3.413991 4.234573 5.685495 20 H 7.126527 5.962068 4.770196 4.891839 6.242345 21 H 2.184503 1.111500 2.187774 3.346559 3.928345 22 H 1.109816 2.145904 3.238029 3.771482 3.447814 23 H 2.167725 3.424976 3.689042 3.260333 2.164508 24 H 3.399484 3.950481 3.390852 2.117001 1.117342 25 H 5.820225 5.431506 4.107491 3.016877 3.704865 26 H 7.427793 6.584255 5.084710 4.578791 5.709409 27 H 7.346207 6.133887 4.819432 4.999557 6.406321 28 H 5.509144 4.142232 3.300359 4.059415 5.451325 29 H 4.492007 3.382286 2.073556 2.618497 3.974303 30 H 2.900486 1.992435 1.194054 2.135752 3.082180 6 7 8 9 10 6 C 0.000000 7 H 2.137889 0.000000 8 H 3.463167 2.848100 0.000000 9 H 2.202693 4.260062 4.661633 0.000000 10 H 1.111551 2.152383 4.259413 2.849705 0.000000 11 C 6.359395 7.245159 6.337929 5.304775 6.893821 12 C 5.055617 6.230561 5.695642 3.823951 5.570894 13 C 3.864406 4.888839 4.242627 3.071242 4.501920 14 C 4.336770 4.790810 3.414431 4.114827 5.070745 15 C 5.790198 5.978114 4.399327 5.577075 6.452833 16 C 6.650725 7.131974 5.817864 6.010552 7.247252 17 H 6.896356 7.708189 7.090493 5.906931 7.281695 18 H 5.297438 6.757748 6.177967 3.655094 5.880612 19 H 6.338435 6.462437 4.433433 6.142186 7.108611 20 H 7.251723 7.542938 6.428937 6.767562 7.726191 21 H 3.421527 2.244917 1.763684 4.872301 3.838377 22 H 2.166873 1.772521 2.244565 3.966109 2.812003 23 H 1.109221 2.826331 3.916922 2.284088 1.772301 24 H 2.163941 3.773667 4.898640 1.776215 2.187427 25 H 5.134091 6.303909 6.246338 3.975710 5.433952 26 H 7.071113 8.114272 7.033168 5.766182 7.676913 27 H 7.460037 7.981292 6.369640 6.701543 8.143404 28 H 6.044381 5.873542 4.485023 6.164737 6.580457 29 H 4.714516 5.342309 3.486300 4.253841 5.614158 30 H 3.318231 3.869075 2.022455 3.450009 4.317486 11 12 13 14 15 11 C 0.000000 12 C 1.546607 0.000000 13 C 2.521526 1.466317 0.000000 14 C 2.939295 2.634893 1.520727 0.000000 15 C 2.716322 3.211747 2.684271 1.513463 0.000000 16 C 1.552725 2.715320 2.965314 2.528633 1.545255 17 H 1.111396 2.136215 3.234264 3.742946 3.405090 18 H 2.206504 1.115071 2.122578 3.346135 4.025677 19 H 3.460316 4.028980 3.462399 2.141025 1.107801 20 H 2.138851 3.379306 3.707915 3.288775 2.152881 21 H 6.034366 5.437373 4.055506 3.328660 4.161712 22 H 7.462067 6.414549 5.005472 4.822148 6.123416 23 H 7.073403 5.716788 4.580399 5.078721 6.572383 24 H 5.129678 3.686682 3.006841 4.117667 5.448818 25 H 2.161386 1.116997 2.115879 3.387757 3.948031 26 H 1.109142 2.165214 3.260294 3.686256 3.426900 27 H 2.166549 3.448469 3.770152 3.232023 2.146696 28 H 3.426931 3.936244 3.351744 2.186000 1.112064 29 H 3.314059 3.072517 2.122565 1.191872 2.000655 30 H 4.734399 4.014962 2.647928 2.055380 3.343179 16 17 18 19 20 16 C 0.000000 17 H 2.139139 0.000000 18 H 3.486117 2.851200 0.000000 19 H 2.184614 4.256002 4.665750 0.000000 20 H 1.110730 2.151681 4.265265 2.847423 0.000000 21 H 5.512258 6.547727 6.165296 4.540778 5.858111 22 H 7.341342 8.137806 6.721663 6.367917 7.968771 23 H 7.423166 7.685657 5.769611 7.014488 8.115522 24 H 5.830725 5.443002 3.924241 6.254847 6.331800 25 H 3.396346 2.183324 1.775912 4.894672 3.770208 26 H 2.168470 1.772246 2.290000 3.913535 2.826200 27 H 1.109710 2.811353 3.972180 2.239944 1.772432 28 H 2.187536 3.842672 4.882495 1.764124 2.249403 29 H 2.904755 4.312524 3.443747 2.036255 3.874302 30 H 4.482041 5.625701 4.322276 3.446213 5.319961 21 22 23 24 25 21 H 0.000000 22 H 2.866208 0.000000 23 H 4.261818 2.233357 0.000000 24 H 4.449916 4.252310 2.857665 0.000000 25 H 5.728543 6.736023 5.866132 3.406236 0.000000 26 H 6.933180 8.159026 7.671604 5.845840 2.857116 27 H 6.288698 8.015516 8.147724 6.734639 4.249090 28 H 3.892512 6.267392 6.928504 5.771918 4.452620 29 H 3.958870 4.970893 5.240174 4.719622 4.039865 30 H 2.911358 3.223497 3.741173 4.051986 4.752645 26 27 28 29 30 26 H 0.000000 27 H 2.233112 0.000000 28 H 4.266368 2.867073 0.000000 29 H 3.738937 3.229727 2.920350 0.000000 30 H 5.276260 4.966151 3.897846 1.781763 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 -3.287657 -0.673505 -0.205889 2 6 0 -2.055914 -1.599974 -0.113149 3 6 0 -0.793715 -0.822135 0.218786 4 6 0 -0.674046 0.689045 0.121385 5 6 0 -1.822608 1.596688 0.042619 6 6 0 -3.180618 0.871093 -0.097728 7 1 0 -3.772626 -0.871565 -1.185496 8 1 0 -2.213108 -2.363684 0.672770 9 1 0 -1.828261 2.275024 0.927924 10 1 0 -3.643833 1.271008 -1.025653 11 6 0 3.178734 0.871560 -0.121331 12 6 0 1.820941 1.601256 0.004905 13 6 0 0.674131 0.693550 0.109694 14 6 0 0.799952 -0.816098 0.242899 15 6 0 2.055251 -1.601027 -0.071237 16 6 0 3.287032 -0.675793 -0.191536 17 1 0 3.637734 1.246771 -1.061404 18 1 0 1.826211 2.306745 0.868410 19 1 0 2.219799 -2.340518 0.737033 20 1 0 3.770241 -0.898249 -1.166597 21 1 0 -1.946797 -2.171669 -1.060086 22 1 0 -4.007127 -1.019064 0.565242 23 1 0 -3.834911 1.201168 0.734932 24 1 0 -1.704491 2.266385 -0.843952 25 1 0 1.701167 2.242348 -0.901923 26 1 0 3.836580 1.223239 0.699494 27 1 0 4.008338 -1.000404 0.586797 28 1 0 1.945130 -2.202499 -1.000103 29 1 0 0.888907 -0.960312 1.422665 30 1 0 -0.891847 -1.012677 1.393447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9975490 0.5753347 0.4631093 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 406.7036788866 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 0.000024 -0.000040 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.101907569154 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0024 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 0.001027245 0.001218466 -0.000052740 2 6 0.016631992 0.006469840 -0.028285508 3 6 -0.006040620 -0.006033715 0.058743749 4 6 -0.005074355 -0.004955526 -0.016592107 5 6 0.000535078 -0.000056589 -0.000980221 6 6 0.000794150 -0.001510493 -0.000376624 7 1 -0.000169733 -0.001547953 0.000786634 8 1 -0.001077146 -0.000501634 -0.001498523 9 1 -0.001603637 -0.002405326 -0.001751736 10 1 -0.001647116 0.000656028 0.001098491 11 6 -0.000756655 -0.001607012 -0.000252916 12 6 -0.000784434 -0.000704131 -0.000971268 13 6 0.005664061 -0.005316700 -0.013479396 14 6 0.002055082 -0.002603839 0.052084904 15 6 -0.012272636 0.004831940 -0.028107971 16 6 -0.001119751 0.001215043 -0.000171213 17 1 0.001652838 0.000840224 0.001077091 18 1 0.001969054 -0.002622203 -0.001592301 19 1 0.000906648 -0.000655642 -0.001612903 20 1 0.000085823 -0.001488172 0.000835509 21 1 0.000289237 0.002410709 0.000961927 22 1 -0.000074914 0.001647657 -0.000577918 23 1 0.001394234 -0.001114616 -0.000262312 24 1 0.001331354 -0.000259491 0.002325146 25 1 -0.001632667 0.000064851 0.002142289 26 1 -0.001420768 -0.001189591 -0.000246470 27 1 0.000076150 0.001569908 -0.000632219 28 1 -0.000325311 0.002808959 0.001070383 29 1 0.000514721 0.004374877 -0.011992086 30 1 -0.000927924 0.006464128 -0.011689689 ------------------------------------------------------------------- Cartesian Forces: Max 0.058743749 RMS 0.010190112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012253715 RMS 0.003130670 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= -2.97D-02 DEPred=-2.60D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 1.4270D+00 2.4849D+00 Trust test= 1.14D+00 RLast= 8.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01563 0.01665 0.01966 0.02156 Eigenvalues --- 0.02156 0.02159 0.02162 0.02236 0.03295 Eigenvalues --- 0.03525 0.03670 0.03739 0.03835 0.04401 Eigenvalues --- 0.04421 0.04442 0.05123 0.05130 0.05996 Eigenvalues --- 0.05997 0.06159 0.06167 0.06397 0.06415 Eigenvalues --- 0.06820 0.06828 0.08886 0.08958 0.09121 Eigenvalues --- 0.09128 0.09174 0.09678 0.10213 0.10277 Eigenvalues --- 0.10558 0.10598 0.10662 0.10666 0.10729 Eigenvalues --- 0.10804 0.12337 0.12470 0.13518 0.13520 Eigenvalues --- 0.17539 0.18628 0.22025 0.22028 0.22702 Eigenvalues --- 0.23190 0.24223 0.31726 0.35213 0.37170 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37538 0.39608 0.41734 0.42716 0.43106 Eigenvalues --- 0.44399 0.44816 0.46366 0.46420 0.46458 Eigenvalues --- 0.46488 0.46510 0.51849 0.65076 RFO step: Lambda=-2.50940905D-02 EMin= 5.95639390D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14519163 RMS(Int)= 0.06608588 Iteration 2 RMS(Cart)= 0.08981703 RMS(Int)= 0.02420300 Iteration 3 RMS(Cart)= 0.02450356 RMS(Int)= 0.02104908 Iteration 4 RMS(Cart)= 0.00173016 RMS(Int)= 0.02104223 Iteration 5 RMS(Cart)= 0.00005363 RMS(Int)= 0.02104221 Iteration 6 RMS(Cart)= 0.00000559 RMS(Int)= 0.02104221 Iteration 7 RMS(Cart)= 0.00000017 RMS(Int)= 0.02104221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91786 -0.00103 0.00918 -0.00017 0.00624 2.92410 R2 2.93300 -0.00229 0.00270 -0.00140 -0.02055 2.91245 R3 2.09926 -0.00028 0.00766 -0.00102 0.00664 2.10590 R4 2.09725 -0.00083 0.00511 -0.00278 0.00233 2.09958 R5 2.87112 -0.01146 -0.05670 -0.01651 -0.05415 2.81696 R6 2.09208 -0.00061 -0.00342 0.00196 -0.00146 2.09062 R7 2.10043 -0.00208 -0.00044 -0.00638 -0.00682 2.09361 R8 2.87056 -0.00557 0.03212 -0.03328 0.02078 2.89134 R9 3.01196 -0.01112 0.07026 -0.09114 0.03858 3.05054 R10 2.25643 -0.01224 0.03379 -0.06482 -0.03103 2.22540 R11 2.77038 -0.00228 0.00871 -0.01233 0.00093 2.77131 R12 2.54780 0.00565 0.09192 -0.07161 -0.03914 2.50866 R13 2.92168 -0.00091 0.00335 0.00394 -0.01475 2.90693 R14 2.10765 -0.00285 0.00854 -0.01360 -0.00506 2.10259 R15 2.11147 -0.00189 0.01386 -0.01091 0.00296 2.11443 R16 2.10053 -0.00006 0.00946 -0.00061 0.00885 2.10937 R17 2.09612 -0.00139 0.00315 -0.00485 -0.00170 2.09443 R18 2.92266 -0.00102 0.00366 0.00251 -0.01321 2.90946 R19 2.93423 -0.00259 0.00161 -0.00285 -0.01981 2.91442 R20 2.10023 0.00004 0.00936 -0.00006 0.00930 2.10954 R21 2.09597 -0.00142 0.00300 -0.00494 -0.00194 2.09404 R22 2.77094 -0.00257 0.00710 -0.01280 -0.00228 2.76866 R23 2.10718 -0.00296 0.00781 -0.01387 -0.00606 2.10111 R24 2.11082 -0.00159 0.01377 -0.00938 0.00439 2.11521 R25 2.87376 -0.00556 0.03273 -0.03053 0.01428 2.88804 R26 2.86003 -0.00856 -0.03610 -0.01311 -0.03302 2.82701 R27 2.25231 -0.01225 0.03628 -0.06624 -0.02996 2.22235 R28 2.92011 -0.00138 0.01020 -0.00182 0.00640 2.92651 R29 2.09344 -0.00068 0.00022 0.00013 0.00035 2.09379 R30 2.10150 -0.00246 0.00056 -0.00866 -0.00810 2.09340 R31 2.09898 -0.00034 0.00738 -0.00119 0.00620 2.10517 R32 2.09705 -0.00081 0.00499 -0.00265 0.00234 2.09939 A1 2.13877 -0.00060 0.04099 -0.02122 0.01939 2.15816 A2 1.86946 0.00027 -0.00530 0.00365 0.00240 1.87186 A3 1.86355 0.00035 -0.00398 0.00674 -0.00129 1.86226 A4 1.84314 0.00031 -0.02554 0.01179 -0.01707 1.82608 A5 1.88195 0.00001 0.00115 0.00224 0.00641 1.88836 A6 1.84855 -0.00034 -0.01430 -0.00119 -0.01551 1.83303 A7 1.94836 -0.00050 -0.06302 0.01042 -0.01244 1.93592 A8 1.92121 -0.00096 0.02118 -0.01298 -0.01137 1.90985 A9 1.91321 0.00064 0.01631 -0.00375 0.00652 1.91973 A10 1.89234 0.00021 -0.00967 0.00814 -0.01738 1.87496 A11 1.94754 0.00062 0.04901 -0.00430 0.03594 1.98348 A12 1.83788 0.00000 -0.01036 0.00175 -0.00218 1.83570 A13 2.16609 0.00226 -0.00159 0.00727 -0.11660 2.04949 A14 2.56057 -0.00860 -0.10514 -0.04935 -0.19960 2.36098 A15 1.63580 0.00377 0.18317 0.02492 0.25620 1.89199 A16 1.48914 0.00308 -0.00162 0.00803 -0.01832 1.47082 A17 1.80113 0.00071 0.01153 0.03113 0.03559 1.83672 A18 1.63874 0.00203 0.09196 0.02423 0.13524 1.77399 A19 2.16234 -0.00044 0.03877 -0.02415 0.04597 2.20831 A20 1.65355 -0.00312 0.00370 -0.00789 0.01723 1.67078 A21 2.46688 0.00353 -0.04285 0.03163 -0.06464 2.40224 A22 1.98501 -0.00124 -0.07740 0.01981 -0.05425 1.93076 A23 1.91545 0.00037 0.04040 -0.01384 0.02265 1.93810 A24 1.90804 0.00043 0.03369 -0.01226 0.02215 1.93020 A25 1.93161 0.00119 0.03273 -0.00398 0.04124 1.97285 A26 1.87771 -0.00050 -0.00869 0.00634 -0.01608 1.86162 A27 1.83986 -0.00020 -0.01702 0.00294 -0.01381 1.82605 A28 2.13406 -0.00103 0.01429 -0.00762 -0.02017 2.11389 A29 1.84537 -0.00002 -0.02096 0.00431 -0.01184 1.83352 A30 1.88365 0.00040 0.01149 -0.00042 0.02142 1.90507 A31 1.84727 0.00009 -0.01404 0.00390 -0.00686 1.84041 A32 1.88632 0.00094 0.01940 0.00176 0.03291 1.91923 A33 1.84812 -0.00039 -0.01629 -0.00114 -0.02045 1.82767 A34 2.13542 -0.00096 0.01624 -0.01011 -0.01889 2.11653 A35 1.84661 0.00001 -0.01678 0.00446 -0.00910 1.83751 A36 1.88673 0.00093 0.02100 0.00182 0.03345 1.92018 A37 1.84355 -0.00002 -0.02312 0.00642 -0.01231 1.83124 A38 1.88396 0.00041 0.01213 -0.00025 0.02140 1.90536 A39 1.84832 -0.00038 -0.01596 -0.00123 -0.01992 1.82840 A40 1.98274 -0.00057 -0.07232 0.02212 -0.04976 1.93298 A41 1.93645 0.00092 0.03806 -0.00849 0.04238 1.97884 A42 1.87409 -0.00067 -0.01708 0.00920 -0.02054 1.85354 A43 1.91773 0.00020 0.04066 -0.01441 0.02348 1.94120 A44 1.90651 0.00022 0.02977 -0.01200 0.01879 1.92530 A45 1.84011 -0.00010 -0.01611 0.00260 -0.01336 1.82675 A46 2.47310 0.00293 -0.02291 0.01782 -0.05205 2.42105 A47 1.64953 -0.00241 -0.01246 0.00290 0.00908 1.65861 A48 2.16046 -0.00054 0.03521 -0.02090 0.04089 2.20135 A49 1.49042 0.00248 0.01164 -0.00297 -0.00744 1.48298 A50 2.53961 -0.00728 -0.12585 -0.03211 -0.19998 2.33963 A51 1.66006 0.00137 0.09322 0.01351 0.12205 1.78210 A52 2.17159 0.00146 -0.00367 -0.00112 -0.11645 2.05514 A53 1.78544 0.00096 0.06335 0.01951 0.07392 1.85936 A54 1.65168 0.00403 0.14306 0.03931 0.22725 1.87893 A55 1.94635 -0.00024 -0.06328 0.01595 -0.01476 1.93159 A56 1.89437 0.00008 -0.00391 0.00286 -0.01392 1.88045 A57 1.95168 0.00048 0.05212 -0.00871 0.03598 1.98766 A58 1.91568 -0.00096 0.01101 -0.00877 -0.01538 1.90030 A59 1.91533 0.00058 0.01962 -0.00507 0.01115 1.92648 A60 1.83702 0.00003 -0.01258 0.00281 -0.00451 1.83251 A61 2.13835 -0.00070 0.03888 -0.02091 0.01676 2.15511 A62 1.84379 0.00032 -0.02486 0.01178 -0.01536 1.82843 A63 1.88087 0.00009 0.00125 0.00277 0.00661 1.88748 A64 1.87047 0.00030 -0.00274 0.00299 0.00404 1.87451 A65 1.86334 0.00033 -0.00509 0.00641 -0.00192 1.86141 A66 1.84872 -0.00034 -0.01413 -0.00105 -0.01532 1.83339 D1 0.09169 0.00169 0.09647 0.01810 0.12437 0.21606 D2 2.19411 0.00097 0.05683 0.02644 0.08749 2.28159 D3 -2.07534 0.00079 0.06542 0.01902 0.08211 -1.99323 D4 2.22148 0.00193 0.08680 0.02200 0.11734 2.33882 D5 -1.95929 0.00120 0.04717 0.03034 0.08046 -1.87883 D6 0.05445 0.00103 0.05575 0.02292 0.07508 0.12953 D7 -2.08763 0.00182 0.06612 0.02544 0.10013 -1.98749 D8 0.01479 0.00110 0.02648 0.03379 0.06325 0.07804 D9 2.02853 0.00092 0.03507 0.02637 0.05787 2.08640 D10 0.05271 0.00154 0.05169 0.01572 0.07682 0.12953 D11 2.16252 0.00092 0.02352 0.01961 0.04364 2.20616 D12 -2.14916 0.00065 0.00018 0.02015 0.02399 -2.12517 D13 -2.08926 0.00132 0.05233 0.01530 0.07528 -2.01398 D14 0.02055 0.00070 0.02415 0.01919 0.04210 0.06265 D15 1.99205 0.00042 0.00081 0.01973 0.02246 2.01451 D16 2.22373 0.00156 0.08022 0.01016 0.09803 2.32176 D17 -1.94964 0.00094 0.05205 0.01405 0.06485 -1.88479 D18 0.02186 0.00067 0.02871 0.01459 0.04521 0.06706 D19 -0.25567 -0.00630 -0.25808 -0.06378 -0.30183 -0.55749 D20 -2.84612 0.00419 0.34037 0.05955 0.34513 -2.50100 D21 1.64128 -0.00197 -0.11352 -0.00452 -0.12195 1.51933 D22 -2.37490 -0.00492 -0.23708 -0.05961 -0.26914 -2.64404 D23 1.31783 0.00557 0.36136 0.06372 0.37781 1.69564 D24 -0.47795 -0.00059 -0.09252 -0.00035 -0.08927 -0.56722 D25 1.89194 -0.00538 -0.24608 -0.06419 -0.27585 1.61609 D26 -0.69851 0.00511 0.35237 0.05915 0.37110 -0.32742 D27 -2.49429 -0.00106 -0.10152 -0.00493 -0.09598 -2.59028 D28 0.29131 0.00763 0.29599 0.07016 0.37276 0.66407 D29 -2.82519 0.00856 0.30972 0.08150 0.40370 -2.42150 D30 3.14037 -0.00138 -0.03624 -0.01271 -0.05379 3.08658 D31 0.02386 -0.00045 -0.02251 -0.00137 -0.02285 0.00101 D32 -1.52122 0.00137 0.05716 0.01191 0.07932 -1.44190 D33 1.64546 0.00230 0.07089 0.02325 0.11026 1.75572 D34 2.67037 -0.00707 -0.46401 -0.09268 -0.51022 2.16015 D35 0.01467 -0.00019 -0.03177 0.00259 -0.02598 -0.01131 D36 -1.83317 -0.00601 -0.40647 -0.07414 -0.44225 -2.27543 D37 -0.02115 0.00031 0.01922 0.00156 0.02027 -0.00088 D38 -2.67685 0.00720 0.45146 0.09683 0.50451 -2.17234 D39 1.75849 0.00138 0.07677 0.02011 0.08823 1.84673 D40 -1.81789 -0.00041 0.01443 -0.02847 -0.00543 -1.82332 D41 1.80959 0.00647 0.44667 0.06680 0.47881 2.28840 D42 -0.03825 0.00065 0.07198 -0.00992 0.06253 0.02428 D43 -0.11694 -0.00297 -0.11365 -0.02768 -0.16210 -0.27905 D44 2.05741 -0.00202 -0.09506 -0.02911 -0.13112 1.92628 D45 -2.21583 -0.00181 -0.07533 -0.04016 -0.12183 -2.33766 D46 2.98462 -0.00464 -0.13394 -0.04739 -0.20486 2.77976 D47 -1.12422 -0.00369 -0.11535 -0.04882 -0.17388 -1.29810 D48 0.88573 -0.00348 -0.09561 -0.05987 -0.16458 0.72115 D49 3.10074 -0.00122 -0.01978 -0.01312 -0.03333 3.06742 D50 -0.02500 0.00052 0.02319 0.00190 0.02393 -0.00107 D51 -0.00751 0.00017 -0.00352 0.00382 0.00017 -0.00734 D52 -3.13326 0.00191 0.03946 0.01884 0.05743 -3.07583 D53 -0.04406 -0.00083 -0.04678 -0.01152 -0.06224 -0.10630 D54 -2.15297 -0.00016 -0.01533 -0.01560 -0.02655 -2.17952 D55 2.15662 -0.00018 0.00118 -0.01693 -0.01443 2.14219 D56 -2.20970 -0.00133 -0.06875 -0.00495 -0.08242 -2.29212 D57 1.96457 -0.00066 -0.03730 -0.00902 -0.04673 1.91784 D58 -0.00902 -0.00068 -0.02078 -0.01036 -0.03461 -0.04363 D59 2.07184 -0.00143 -0.06082 -0.00993 -0.07806 1.99378 D60 -0.03707 -0.00076 -0.02938 -0.01400 -0.04237 -0.07944 D61 -2.01066 -0.00078 -0.01286 -0.01534 -0.03025 -2.04091 D62 0.04431 0.00092 0.04765 0.01167 0.06284 0.10715 D63 2.21507 0.00148 0.07778 0.00263 0.08841 2.30348 D64 -2.06570 0.00146 0.06901 0.00651 0.08233 -1.98337 D65 2.15107 0.00022 0.01212 0.01743 0.02551 2.17658 D66 -1.96135 0.00079 0.04225 0.00839 0.05108 -1.91028 D67 0.04107 0.00077 0.03347 0.01227 0.04499 0.08606 D68 -2.15842 0.00021 -0.00459 0.01896 0.01310 -2.14533 D69 0.01234 0.00077 0.02554 0.00992 0.03867 0.05100 D70 2.01476 0.00076 0.01676 0.01379 0.03258 2.04734 D71 -0.05347 -0.00160 -0.05760 -0.01564 -0.08182 -0.13529 D72 2.09021 -0.00140 -0.05556 -0.01596 -0.07825 2.01195 D73 -2.22276 -0.00160 -0.08287 -0.01044 -0.09991 -2.32267 D74 -2.16169 -0.00092 -0.02506 -0.02049 -0.04614 -2.20782 D75 -0.01801 -0.00072 -0.02302 -0.02080 -0.04257 -0.06058 D76 1.95221 -0.00092 -0.05033 -0.01529 -0.06423 1.88798 D77 2.15049 -0.00066 -0.00138 -0.02199 -0.02685 2.12364 D78 -1.98902 -0.00046 0.00066 -0.02230 -0.02328 -2.01230 D79 -0.01880 -0.00066 -0.02664 -0.01679 -0.04493 -0.06374 D80 -3.00680 0.00510 0.17286 0.04470 0.23992 -2.76688 D81 0.11578 0.00302 0.12148 0.02696 0.16872 0.28450 D82 1.09555 0.00415 0.14351 0.05075 0.20352 1.29907 D83 -2.06505 0.00207 0.09212 0.03300 0.13232 -1.93273 D84 -0.91511 0.00403 0.12456 0.06241 0.19519 -0.71992 D85 2.20748 0.00195 0.07318 0.04466 0.12399 2.33147 D86 0.02382 -0.00045 -0.02257 -0.00134 -0.02281 0.00101 D87 2.83907 -0.00879 -0.34161 -0.07796 -0.43064 2.40843 D88 -1.62101 -0.00232 -0.11558 -0.01331 -0.14350 -1.76451 D89 -3.10595 0.00080 0.00926 0.00942 0.02507 -3.08088 D90 -0.29071 -0.00754 -0.30978 -0.06719 -0.38275 -0.67346 D91 1.53240 -0.00107 -0.08375 -0.00254 -0.09561 1.43679 D92 2.79688 -0.00346 -0.27639 -0.06131 -0.28376 2.51313 D93 -1.37388 -0.00475 -0.30615 -0.06030 -0.32036 -1.69423 D94 0.64496 -0.00439 -0.29462 -0.06007 -0.31417 0.33079 D95 0.25488 0.00627 0.26650 0.06131 0.30724 0.56212 D96 2.36731 0.00498 0.23674 0.06232 0.27064 2.63794 D97 -1.89704 0.00534 0.24826 0.06255 0.27682 -1.62021 D98 -1.63596 0.00159 0.08499 0.00781 0.09800 -1.53796 D99 0.47646 0.00030 0.05523 0.00881 0.06140 0.53787 D100 2.49531 0.00066 0.06676 0.00905 0.06759 2.56289 D101 -0.09047 -0.00168 -0.09481 -0.01790 -0.12058 -0.21105 D102 -2.22181 -0.00188 -0.08694 -0.02136 -0.11558 -2.33739 D103 2.08674 -0.00178 -0.06710 -0.02452 -0.09903 1.98771 D104 -2.19042 -0.00099 -0.05561 -0.02596 -0.08440 -2.27482 D105 1.96143 -0.00119 -0.04773 -0.02942 -0.07940 1.88203 D106 -0.01321 -0.00109 -0.02790 -0.03258 -0.06285 -0.07606 D107 2.08200 -0.00081 -0.05765 -0.02152 -0.07648 2.00551 D108 -0.04934 -0.00101 -0.04977 -0.02498 -0.07148 -0.12082 D109 -2.02398 -0.00091 -0.02994 -0.02813 -0.05493 -2.07891 Item Value Threshold Converged? Maximum Force 0.012254 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.883819 0.001800 NO RMS Displacement 0.226391 0.001200 NO Predicted change in Energy=-4.560132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.174870 -0.260118 -0.378389 2 6 0 -2.957629 -1.137310 0.000030 3 6 0 -1.925858 -0.335170 0.717053 4 6 0 -1.792709 1.141381 0.338805 5 6 0 -2.887218 2.060154 0.009310 6 6 0 -4.175994 1.279054 -0.299303 7 1 0 -4.429040 -0.487567 -1.439301 8 1 0 -3.283703 -1.944188 0.683067 9 1 0 -3.021531 2.824010 0.807091 10 1 0 -4.495581 1.621172 -1.312612 11 6 0 1.936692 1.341135 -0.197852 12 6 0 0.624188 2.099857 0.070661 13 6 0 -0.465596 1.164950 0.361987 14 6 0 -0.312120 -0.306105 0.746818 15 6 0 0.755313 -1.098032 0.060217 16 6 0 1.968363 -0.198450 -0.282641 17 1 0 2.279075 1.691383 -1.200980 18 1 0 0.715536 2.871835 0.865609 19 1 0 1.085078 -1.894678 0.756094 20 1 0 2.259668 -0.418831 -1.335062 21 1 0 -2.571020 -1.656799 -0.898906 22 1 0 -5.036838 -0.638458 0.211779 23 1 0 -4.989132 1.607740 0.378304 24 1 0 -2.642315 2.650734 -0.908944 25 1 0 0.401370 2.678006 -0.861526 26 1 0 2.722968 1.683135 0.504095 27 1 0 2.818246 -0.561484 0.333891 28 1 0 0.404846 -1.634039 -0.843689 29 1 0 -0.086265 -0.328358 1.900731 30 1 0 -2.184713 -0.338225 1.865880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547366 0.000000 3 C 2.502735 1.490672 0.000000 4 C 2.855392 2.581519 1.530034 0.000000 5 C 2.681794 3.198252 2.676320 1.466513 0.000000 6 C 1.541203 2.722650 2.949883 2.471069 1.538279 7 H 1.114393 2.158446 3.307417 3.572867 3.311581 8 H 2.181045 1.106308 2.105668 3.444172 4.079939 9 H 3.499628 4.043202 3.345000 2.135541 1.112642 10 H 2.124825 3.420167 3.814484 3.203575 2.127678 11 C 6.320427 5.489647 4.308868 3.773106 4.881599 12 C 5.366758 4.828421 3.584678 2.613803 3.512166 13 C 4.041991 3.411985 2.123393 1.327525 2.605768 14 C 4.023561 2.871814 1.614275 2.110411 3.574105 15 C 5.020078 3.713638 2.863926 3.403675 4.821282 16 C 6.144288 5.022624 4.022814 4.040668 5.363132 17 H 6.792527 6.071820 5.046507 4.387809 5.318964 18 H 5.939085 5.505870 4.157392 3.092455 3.791030 19 H 5.623690 4.181952 3.391065 4.203979 5.654866 20 H 6.507203 5.433127 4.662274 4.653800 5.868827 21 H 2.189519 1.107891 2.185008 3.157137 3.839346 22 H 1.111048 2.148674 3.166304 3.702478 3.456062 23 H 2.173592 3.435898 3.643254 3.230507 2.181486 24 H 3.332158 3.908316 3.474593 2.134679 1.118907 25 H 5.459668 5.155753 4.121545 2.935301 3.457587 26 H 7.220469 6.362245 5.072522 4.551060 5.644567 27 H 7.035754 5.814100 4.764929 4.915351 6.287340 28 H 4.803953 3.502120 3.091142 3.732358 5.021190 29 H 4.681425 3.537202 2.187520 2.740748 4.138575 30 H 3.000594 2.171942 1.177633 2.162142 3.113292 6 7 8 9 10 6 C 0.000000 7 H 2.117682 0.000000 8 H 3.485760 2.817444 0.000000 9 H 2.223461 4.241921 4.777011 0.000000 10 H 1.116233 2.113588 4.261828 2.848294 0.000000 11 C 6.113843 6.738538 6.230722 5.271888 6.534160 12 C 4.883885 5.874510 5.656939 3.789194 5.324905 13 C 3.770594 4.656645 4.208511 3.079514 4.387847 14 C 4.305417 4.664877 3.393772 4.140310 5.045492 15 C 5.486126 5.431275 4.173437 5.495888 6.070471 16 C 6.319526 6.507550 5.618219 5.934797 6.793705 17 H 6.530770 7.057154 6.907352 5.780278 6.775939 18 H 5.274564 6.562381 6.262692 3.737831 5.784854 19 H 6.234205 6.099608 4.369672 6.255626 6.912633 20 H 6.735974 6.689873 6.093318 6.557126 7.056592 21 H 3.399220 2.260835 1.758735 4.815708 3.823635 22 H 2.163125 1.765857 2.236186 4.050252 2.778966 23 H 1.108323 2.829788 3.951906 2.352578 1.761525 24 H 2.146006 3.650013 4.905017 1.765957 2.158134 25 H 4.819276 5.804097 6.109846 3.810755 5.029961 26 H 6.957327 7.722691 7.019231 5.864526 7.443904 27 H 7.260020 7.461422 6.266384 6.766719 7.808138 28 H 5.455874 5.003560 4.004070 5.859978 5.901734 29 H 4.914245 5.480954 3.783811 4.444015 5.793816 30 H 3.356904 3.997941 2.277267 3.438172 4.391145 11 12 13 14 15 11 C 0.000000 12 C 1.539619 0.000000 13 C 2.472943 1.465111 0.000000 14 C 2.943289 2.668804 1.528284 0.000000 15 C 2.722460 3.200594 2.588971 1.495989 0.000000 16 C 1.542243 2.685860 2.863312 2.504391 1.548641 17 H 1.116318 2.126635 3.202064 3.807646 3.419548 18 H 2.228276 1.111861 2.135922 3.342078 4.050936 19 H 3.479331 4.079038 3.452713 2.115611 1.107987 20 H 2.120151 3.315817 3.579860 3.310744 2.161296 21 H 5.458805 5.026120 3.739643 3.104096 3.506655 22 H 7.260627 6.290111 4.916411 4.766518 5.812331 23 H 6.954860 5.643243 4.545186 5.066858 6.357754 24 H 4.815392 3.454436 2.925906 4.112694 5.151349 25 H 2.141238 1.119320 2.130247 3.464211 3.902993 26 H 1.108117 2.183208 3.233519 3.636996 3.435634 27 H 2.163295 3.459179 3.710118 3.167793 2.149063 28 H 3.408125 3.850471 3.169489 2.192524 1.107780 29 H 3.359109 3.122520 2.177521 1.176019 2.165212 30 H 4.905631 4.130009 2.734336 2.181728 3.532914 16 17 18 19 20 16 C 0.000000 17 H 2.123996 0.000000 18 H 3.509231 2.847615 0.000000 19 H 2.176316 4.256243 4.782070 0.000000 20 H 1.114010 2.114559 4.249209 2.816154 0.000000 21 H 4.807552 5.901271 5.867153 4.020281 5.005831 22 H 7.036398 7.806832 6.770484 6.273135 7.461900 23 H 7.218442 7.438277 5.863330 7.021801 7.719308 24 H 5.456047 5.022521 3.804351 6.109548 5.799417 25 H 3.326345 2.148122 1.766144 4.898325 3.642514 26 H 2.174567 1.761928 2.360823 3.942960 2.831149 27 H 1.110948 2.778839 4.061009 2.227000 1.765719 28 H 2.195512 3.833904 4.829195 1.757826 2.271242 29 H 3.000913 4.392585 3.457686 2.266185 3.997742 30 H 4.678003 5.783627 4.440322 3.787572 5.477687 21 22 23 24 25 21 H 0.000000 22 H 2.889792 0.000000 23 H 4.258609 2.252868 0.000000 24 H 4.308135 4.220017 2.872698 0.000000 25 H 5.256143 6.459491 5.633841 3.044176 0.000000 26 H 6.414817 8.104926 7.713494 5.631979 2.871325 27 H 5.635928 7.856410 8.103250 6.456059 4.214808 28 H 2.976465 5.631796 6.410726 5.258206 4.312083 29 H 3.971993 5.239933 5.486745 4.827283 4.111700 30 H 3.087380 3.310711 3.723497 4.104013 4.819151 26 27 28 29 30 26 H 0.000000 27 H 2.253078 0.000000 28 H 4.265425 2.891637 0.000000 29 H 3.726726 3.308400 3.078609 0.000000 30 H 5.479570 5.237025 3.965692 2.098761 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 -3.072805 -0.673074 -0.437595 2 6 0 -1.859043 -1.581952 -0.129267 3 6 0 -0.807160 -0.831318 0.613829 4 6 0 -0.664349 0.662694 0.316279 5 6 0 -1.754157 1.609146 0.057036 6 6 0 -3.056109 0.859206 -0.272830 7 1 0 -3.346674 -0.838344 -1.505093 8 1 0 -2.182579 -2.422519 0.513140 9 1 0 -1.867229 2.328484 0.898309 10 1 0 -3.388490 1.260563 -1.259953 11 6 0 3.057732 0.855540 -0.271306 12 6 0 1.758006 1.610903 0.061205 13 6 0 0.663143 0.671907 0.318325 14 6 0 0.807069 -0.819797 0.617914 15 6 0 1.854594 -1.582532 -0.129688 16 6 0 3.071480 -0.677133 -0.442303 17 1 0 3.387449 1.257950 -1.258990 18 1 0 1.870593 2.336293 0.896292 19 1 0 2.187091 -2.420036 0.515035 20 1 0 3.343197 -0.841174 -1.510141 21 1 0 -1.492749 -2.054136 -1.062162 22 1 0 -3.929045 -1.075344 0.145037 23 1 0 -3.854510 1.157454 0.435678 24 1 0 -1.517936 2.247712 -0.830875 25 1 0 1.526234 2.242426 -0.833411 26 1 0 3.858980 1.150027 0.435236 27 1 0 3.927359 -1.082391 0.138596 28 1 0 1.483694 -2.063698 -1.056019 29 1 0 1.051464 -0.908748 1.764814 30 1 0 -1.047259 -0.896061 1.764906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8759802 0.6260579 0.5057628 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 410.8322953651 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001919 0.000064 0.000377 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.524568491209E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0012 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 -0.004990741 -0.006953086 -0.004319844 2 6 0.004251429 0.001872972 -0.005780654 3 6 0.014078609 0.016632443 0.040852587 4 6 -0.020481076 0.001526204 -0.007563476 5 6 -0.000741812 -0.003232304 -0.003604922 6 6 -0.004558191 0.004060732 -0.003470336 7 1 0.000786015 -0.003209054 0.001431958 8 1 -0.002732652 -0.003494212 -0.001671727 9 1 -0.002375955 -0.004256759 -0.000615678 10 1 -0.002300035 0.001070285 0.001619361 11 6 0.004342482 0.003868498 -0.003302561 12 6 0.000748675 -0.002813491 -0.005074064 13 6 0.020280302 -0.001916323 -0.004945936 14 6 -0.012296754 0.007001617 0.037862154 15 6 -0.003591758 0.003739679 -0.004560193 16 6 0.004103813 -0.006446308 -0.003882013 17 1 0.002364830 0.001172881 0.001743425 18 1 0.002833448 -0.004375360 -0.000269174 19 1 0.001604041 -0.002735425 -0.001741293 20 1 -0.000944465 -0.003115667 0.001401811 21 1 0.001975954 0.003559475 0.000676812 22 1 0.000565720 0.002132241 0.000214743 23 1 0.003009407 -0.001453068 0.001906220 24 1 0.003409347 -0.000392602 0.003597232 25 1 -0.003686387 0.000125512 0.003527166 26 1 -0.003154792 -0.001533114 0.001878690 27 1 -0.000568265 0.002102260 0.000128206 28 1 -0.002011790 0.004292610 0.000755173 29 1 0.000005376 -0.002444676 -0.023320064 30 1 0.000075227 -0.004785960 -0.023473605 ------------------------------------------------------------------- Cartesian Forces: Max 0.040852587 RMS 0.008500143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022903545 RMS 0.003917880 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= -4.95D-02 DEPred=-4.56D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.95D+00 DXNew= 2.4000D+00 5.8357D+00 Trust test= 1.08D+00 RLast= 1.95D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01589 0.01779 0.02118 0.02158 Eigenvalues --- 0.02158 0.02181 0.02217 0.03215 0.03505 Eigenvalues --- 0.03584 0.03787 0.03931 0.03991 0.04343 Eigenvalues --- 0.04420 0.04434 0.05267 0.05277 0.05988 Eigenvalues --- 0.05992 0.06159 0.06169 0.06404 0.06416 Eigenvalues --- 0.06898 0.06908 0.08058 0.08506 0.09002 Eigenvalues --- 0.09012 0.09138 0.09494 0.09824 0.09877 Eigenvalues --- 0.10358 0.10370 0.10609 0.10716 0.10829 Eigenvalues --- 0.10871 0.11090 0.11719 0.12903 0.13084 Eigenvalues --- 0.13544 0.13552 0.20907 0.21781 0.22056 Eigenvalues --- 0.22322 0.22511 0.30837 0.33876 0.37179 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37255 Eigenvalues --- 0.37552 0.39253 0.41857 0.42397 0.42765 Eigenvalues --- 0.43595 0.44476 0.46254 0.46364 0.46455 Eigenvalues --- 0.46486 0.46504 0.52250 0.63571 RFO step: Lambda=-1.52632751D-02 EMin= 8.49010642D-03 Quartic linear search produced a step of 0.28419. Iteration 1 RMS(Cart)= 0.12314518 RMS(Int)= 0.01055447 Iteration 2 RMS(Cart)= 0.01337413 RMS(Int)= 0.00850677 Iteration 3 RMS(Cart)= 0.00014648 RMS(Int)= 0.00850656 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00850656 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00850656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92410 -0.00034 0.00177 -0.00165 -0.00013 2.92397 R2 2.91245 0.00311 -0.00584 0.00685 -0.00627 2.90618 R3 2.10590 -0.00089 0.00189 -0.00157 0.00031 2.10621 R4 2.09958 -0.00105 0.00066 -0.00192 -0.00125 2.09832 R5 2.81696 0.00466 -0.01539 0.01082 0.00160 2.81856 R6 2.09062 0.00232 -0.00042 0.00705 0.00663 2.09725 R7 2.09361 -0.00153 -0.00194 -0.00287 -0.00481 2.08880 R8 2.89134 -0.00409 0.00591 -0.00627 0.00741 2.89875 R9 3.05054 -0.01212 0.01096 -0.03133 0.00612 3.05666 R10 2.22540 -0.02290 -0.00882 -0.05394 -0.06276 2.16264 R11 2.77131 -0.00080 0.00026 -0.00163 -0.00023 2.77107 R12 2.50866 0.02209 -0.01112 0.05977 0.02215 2.53081 R13 2.90693 0.00372 -0.00419 0.00834 -0.00405 2.90287 R14 2.10259 -0.00308 -0.00144 -0.00560 -0.00704 2.09555 R15 2.11443 -0.00241 0.00084 -0.00377 -0.00293 2.11149 R16 2.10937 -0.00048 0.00251 -0.00033 0.00218 2.11156 R17 2.09443 -0.00147 -0.00048 -0.00295 -0.00343 2.09100 R18 2.90946 0.00306 -0.00375 0.00670 -0.00426 2.90519 R19 2.91442 0.00258 -0.00563 0.00534 -0.00653 2.90788 R20 2.10954 -0.00047 0.00264 -0.00040 0.00224 2.11178 R21 2.09404 -0.00152 -0.00055 -0.00309 -0.00364 2.09040 R22 2.76866 -0.00031 -0.00065 -0.00019 0.00004 2.76870 R23 2.10111 -0.00300 -0.00172 -0.00535 -0.00708 2.09404 R24 2.11521 -0.00214 0.00125 -0.00321 -0.00196 2.11325 R25 2.88804 -0.00435 0.00406 -0.00535 0.00253 2.89057 R26 2.82701 0.00118 -0.00938 0.00296 -0.00119 2.82582 R27 2.22235 -0.02283 -0.00851 -0.05343 -0.06194 2.16042 R28 2.92651 -0.00108 0.00182 -0.00327 -0.00161 2.92490 R29 2.09379 0.00135 0.00010 0.00467 0.00477 2.09856 R30 2.09340 -0.00206 -0.00230 -0.00398 -0.00629 2.08712 R31 2.10517 -0.00095 0.00176 -0.00177 -0.00001 2.10517 R32 2.09939 -0.00105 0.00067 -0.00194 -0.00128 2.09811 A1 2.15816 -0.00453 0.00551 -0.01946 -0.01356 2.14460 A2 1.87186 0.00029 0.00068 -0.00308 -0.00090 1.87096 A3 1.86226 0.00127 -0.00037 0.00287 0.00080 1.86306 A4 1.82608 0.00310 -0.00485 0.02140 0.01524 1.84132 A5 1.88836 0.00087 0.00182 0.00072 0.00351 1.89187 A6 1.83303 -0.00056 -0.00441 0.00021 -0.00416 1.82887 A7 1.93592 0.00582 -0.00353 0.01933 0.02826 1.96418 A8 1.90985 -0.00470 -0.00323 -0.01346 -0.02385 1.88599 A9 1.91973 0.00037 0.00185 -0.00181 -0.00109 1.91864 A10 1.87496 0.00049 -0.00494 0.01539 0.00573 1.88069 A11 1.98348 -0.00349 0.01021 -0.02020 -0.01285 1.97063 A12 1.83570 0.00103 -0.00062 -0.00021 0.00123 1.83693 A13 2.04949 -0.00373 -0.03314 -0.01993 -0.09206 1.95742 A14 2.36098 -0.00665 -0.05672 -0.05705 -0.13513 2.22585 A15 1.89199 0.00005 0.07281 -0.00338 0.08729 1.97929 A16 1.47082 0.00640 -0.00521 0.01775 0.00173 1.47255 A17 1.83672 0.00361 0.01011 0.05042 0.06084 1.89756 A18 1.77399 0.00329 0.03844 0.04056 0.08261 1.85659 A19 2.20831 -0.00216 0.01306 -0.01487 0.00827 2.21658 A20 1.67078 -0.00672 0.00490 -0.01807 -0.00345 1.66733 A21 2.40224 0.00876 -0.01837 0.03135 -0.00755 2.39469 A22 1.93076 0.00483 -0.01542 0.01550 -0.00020 1.93055 A23 1.93810 -0.00203 0.00644 -0.00822 -0.00308 1.93503 A24 1.93020 -0.00238 0.00630 -0.01132 -0.00397 1.92623 A25 1.97285 -0.00087 0.01172 -0.01703 0.00045 1.97330 A26 1.86162 -0.00104 -0.00457 0.01753 0.00736 1.86898 A27 1.82605 0.00117 -0.00392 0.00348 -0.00032 1.82573 A28 2.11389 -0.00272 -0.00573 -0.00688 -0.02315 2.09074 A29 1.83352 0.00087 -0.00337 0.01027 0.00857 1.84209 A30 1.90507 0.00113 0.00609 -0.00164 0.00897 1.91404 A31 1.84041 0.00050 -0.00195 0.00650 0.00569 1.84611 A32 1.91923 0.00073 0.00935 -0.00610 0.00821 1.92744 A33 1.82767 -0.00025 -0.00581 0.00021 -0.00689 1.82078 A34 2.11653 -0.00299 -0.00537 -0.00839 -0.02358 2.09294 A35 1.83751 0.00060 -0.00259 0.00754 0.00615 1.84366 A36 1.92018 0.00078 0.00951 -0.00624 0.00773 1.92791 A37 1.83124 0.00108 -0.00350 0.01162 0.00958 1.84082 A38 1.90536 0.00114 0.00608 -0.00189 0.00845 1.91381 A39 1.82840 -0.00030 -0.00566 0.00014 -0.00671 1.82169 A40 1.93298 0.00427 -0.01414 0.01358 -0.00161 1.93137 A41 1.97884 -0.00129 0.01205 -0.02029 -0.00264 1.97619 A42 1.85354 -0.00038 -0.00584 0.02123 0.01033 1.86388 A43 1.94120 -0.00167 0.00667 -0.00803 -0.00241 1.93880 A44 1.92530 -0.00221 0.00534 -0.00901 -0.00248 1.92283 A45 1.82675 0.00102 -0.00380 0.00310 -0.00061 1.82615 A46 2.42105 0.00667 -0.01479 0.02348 -0.00920 2.41185 A47 1.65861 -0.00489 0.00258 -0.01322 -0.00245 1.65616 A48 2.20135 -0.00191 0.01162 -0.01181 0.00846 2.20981 A49 1.48298 0.00521 -0.00211 0.01353 0.00415 1.48713 A50 2.33963 -0.00526 -0.05683 -0.05072 -0.12784 2.21179 A51 1.78210 0.00229 0.03468 0.04119 0.07879 1.86089 A52 2.05514 -0.00348 -0.03309 -0.02194 -0.09044 1.96471 A53 1.85936 0.00282 0.02101 0.04465 0.06456 1.92391 A54 1.87893 0.00051 0.06458 -0.00301 0.07905 1.95798 A55 1.93159 0.00603 -0.00419 0.02064 0.02651 1.95810 A56 1.88045 -0.00017 -0.00396 0.01010 0.00230 1.88275 A57 1.98766 -0.00360 0.01022 -0.02149 -0.01366 1.97400 A58 1.90030 -0.00394 -0.00437 -0.00782 -0.01845 1.88186 A59 1.92648 0.00000 0.00317 -0.00379 -0.00113 1.92534 A60 1.83251 0.00124 -0.00128 0.00184 0.00226 1.83477 A61 2.15511 -0.00416 0.00476 -0.01738 -0.01271 2.14240 A62 1.82843 0.00294 -0.00437 0.01995 0.01465 1.84309 A63 1.88748 0.00076 0.00188 0.00044 0.00323 1.89070 A64 1.87451 0.00018 0.00115 -0.00362 -0.00109 1.87342 A65 1.86141 0.00115 -0.00055 0.00249 0.00065 1.86206 A66 1.83339 -0.00048 -0.00435 0.00049 -0.00389 1.82951 D1 0.21606 0.00022 0.03535 0.00951 0.04862 0.26468 D2 2.28159 0.00142 0.02486 0.03177 0.05751 2.33911 D3 -1.99323 0.00020 0.02334 0.02287 0.04512 -1.94811 D4 2.33882 0.00142 0.03335 0.02203 0.05896 2.39778 D5 -1.87883 0.00262 0.02287 0.04429 0.06786 -1.81097 D6 0.12953 0.00140 0.02134 0.03539 0.05547 0.18500 D7 -1.98749 0.00150 0.02846 0.02219 0.05418 -1.93332 D8 0.07804 0.00270 0.01797 0.04445 0.06307 0.14111 D9 2.08640 0.00147 0.01645 0.03555 0.05068 2.13709 D10 0.12953 0.00181 0.02183 0.01782 0.04361 0.17314 D11 2.20616 0.00145 0.01240 0.03068 0.04342 2.24958 D12 -2.12517 0.00207 0.00682 0.03517 0.04362 -2.08155 D13 -2.01398 0.00178 0.02140 0.01601 0.04042 -1.97356 D14 0.06265 0.00142 0.01196 0.02888 0.04023 0.10288 D15 2.01451 0.00204 0.00638 0.03336 0.04043 2.05494 D16 2.32176 0.00063 0.02786 0.00571 0.03661 2.35837 D17 -1.88479 0.00028 0.01843 0.01857 0.03642 -1.84837 D18 0.06706 0.00089 0.01285 0.02306 0.03662 0.10369 D19 -0.55749 -0.00378 -0.08578 -0.04036 -0.11186 -0.66935 D20 -2.50100 -0.00360 0.09808 0.00924 0.08067 -2.42032 D21 1.51933 -0.00151 -0.03466 0.00973 -0.03091 1.48842 D22 -2.64404 -0.00172 -0.07649 -0.04464 -0.10284 -2.74688 D23 1.69564 -0.00154 0.10737 0.00495 0.08969 1.78533 D24 -0.56722 0.00055 -0.02537 0.00544 -0.02189 -0.58911 D25 1.61609 -0.00134 -0.07840 -0.04287 -0.10075 1.51534 D26 -0.32742 -0.00116 0.10546 0.00672 0.09178 -0.23564 D27 -2.59028 0.00094 -0.02728 0.00721 -0.01980 -2.61008 D28 0.66407 0.00370 0.10594 0.04428 0.14439 0.80845 D29 -2.42150 0.00510 0.11473 0.06688 0.17683 -2.24467 D30 3.08658 -0.00168 -0.01529 -0.02156 -0.03755 3.04903 D31 0.00101 -0.00027 -0.00649 0.00105 -0.00511 -0.00409 D32 -1.44190 0.00320 0.02254 0.02252 0.04749 -1.39442 D33 1.75572 0.00461 0.03134 0.04513 0.07993 1.83565 D34 2.16015 -0.00181 -0.14500 -0.04266 -0.17200 1.98815 D35 -0.01131 0.00054 -0.00738 0.00338 -0.00254 -0.01385 D36 -2.27543 0.00205 -0.12569 0.00445 -0.10493 -2.38036 D37 -0.00088 0.00023 0.00576 -0.00093 0.00446 0.00358 D38 -2.17234 0.00257 0.14338 0.04510 0.17392 -1.99843 D39 1.84673 0.00408 0.02508 0.04618 0.07152 1.91825 D40 -1.82332 -0.00449 -0.00154 -0.05374 -0.05615 -1.87947 D41 2.28840 -0.00214 0.13607 -0.00770 0.11331 2.40171 D42 0.02428 -0.00064 0.01777 -0.00663 0.01091 0.03520 D43 -0.27905 -0.00339 -0.04607 -0.02308 -0.07968 -0.35873 D44 1.92628 -0.00241 -0.03726 -0.03983 -0.08155 1.84473 D45 -2.33766 -0.00363 -0.03462 -0.04739 -0.08618 -2.42383 D46 2.77976 -0.00633 -0.05822 -0.05953 -0.12671 2.65305 D47 -1.29810 -0.00534 -0.04942 -0.07628 -0.12858 -1.42668 D48 0.72115 -0.00657 -0.04677 -0.08384 -0.13320 0.58795 D49 3.06742 -0.00219 -0.00947 -0.02818 -0.03537 3.03205 D50 -0.00107 0.00029 0.00680 -0.00110 0.00539 0.00432 D51 -0.00734 0.00024 0.00005 0.00184 0.00185 -0.00549 D52 -3.07583 0.00272 0.01632 0.02892 0.04261 -3.03322 D53 -0.10630 -0.00065 -0.01769 -0.01118 -0.03040 -0.13670 D54 -2.17952 -0.00047 -0.00755 -0.02591 -0.03158 -2.21110 D55 2.14219 -0.00076 -0.00410 -0.02671 -0.03024 2.11195 D56 -2.29212 -0.00110 -0.02342 0.00049 -0.02650 -2.31862 D57 1.91784 -0.00092 -0.01328 -0.01423 -0.02768 1.89016 D58 -0.04363 -0.00121 -0.00984 -0.01503 -0.02634 -0.06997 D59 1.99378 -0.00142 -0.02218 -0.00538 -0.03082 1.96297 D60 -0.07944 -0.00124 -0.01204 -0.02010 -0.03200 -0.11143 D61 -2.04091 -0.00153 -0.00860 -0.02090 -0.03065 -2.07157 D62 0.10715 0.00061 0.01786 0.01129 0.03066 0.13781 D63 2.30348 0.00081 0.02513 -0.00432 0.02411 2.32758 D64 -1.98337 0.00114 0.02340 0.00184 0.02828 -1.95509 D65 2.17658 0.00062 0.00725 0.02775 0.03338 2.20997 D66 -1.91028 0.00082 0.01452 0.01213 0.02683 -1.88344 D67 0.08606 0.00116 0.01279 0.01830 0.03101 0.11707 D68 -2.14533 0.00092 0.00372 0.02895 0.03225 -2.11307 D69 0.05100 0.00112 0.01099 0.01333 0.02570 0.07670 D70 2.04734 0.00146 0.00926 0.01950 0.02988 2.07722 D71 -0.13529 -0.00169 -0.02325 -0.01700 -0.04370 -0.17900 D72 2.01195 -0.00170 -0.02224 -0.01589 -0.04076 1.97119 D73 -2.32267 -0.00058 -0.02839 -0.00603 -0.03702 -2.35969 D74 -2.20782 -0.00149 -0.01311 -0.03145 -0.04477 -2.25260 D75 -0.06058 -0.00149 -0.01210 -0.03033 -0.04183 -0.10241 D76 1.88798 -0.00038 -0.01825 -0.02047 -0.03809 1.84989 D77 2.12364 -0.00214 -0.00763 -0.03639 -0.04544 2.07821 D78 -2.01230 -0.00215 -0.00662 -0.03528 -0.04249 -2.05479 D79 -0.06374 -0.00103 -0.01277 -0.02542 -0.03875 -0.10249 D80 -2.76688 0.00587 0.06818 0.05398 0.13039 -2.63649 D81 0.28450 0.00289 0.04795 0.02120 0.07908 0.36359 D82 1.29907 0.00555 0.05784 0.07642 0.13694 1.43600 D83 -1.93273 0.00258 0.03761 0.04364 0.08563 -1.84710 D84 -0.71992 0.00665 0.05547 0.08289 0.14061 -0.57931 D85 2.33147 0.00367 0.03524 0.05011 0.08930 2.42077 D86 0.00101 -0.00027 -0.00648 0.00105 -0.00511 -0.00409 D87 2.40843 -0.00466 -0.12239 -0.06128 -0.17933 2.22910 D88 -1.76451 -0.00406 -0.04078 -0.04441 -0.08899 -1.85349 D89 -3.08088 0.00122 0.00713 0.02104 0.02970 -3.05117 D90 -0.67346 -0.00317 -0.10878 -0.04128 -0.14452 -0.81798 D91 1.43679 -0.00258 -0.02717 -0.02441 -0.05418 1.38261 D92 2.51313 0.00286 -0.08064 -0.01487 -0.07005 2.44308 D93 -1.69423 0.00143 -0.09104 -0.00638 -0.07572 -1.76996 D94 0.33079 0.00079 -0.08929 -0.00985 -0.07924 0.25155 D95 0.56212 0.00345 0.08732 0.03813 0.11167 0.67379 D96 2.63794 0.00202 0.07691 0.04663 0.10600 2.74394 D97 -1.62021 0.00137 0.07867 0.04316 0.10248 -1.51774 D98 -1.53796 0.00168 0.02785 -0.00344 0.02965 -1.50830 D99 0.53787 0.00025 0.01745 0.00506 0.02398 0.56185 D100 2.56289 -0.00039 0.01921 0.00159 0.02046 2.58336 D101 -0.21105 -0.00025 -0.03427 -0.01013 -0.04756 -0.25861 D102 -2.33739 -0.00140 -0.03285 -0.02159 -0.05749 -2.39488 D103 1.98771 -0.00146 -0.02814 -0.02167 -0.05287 1.93484 D104 -2.27482 -0.00118 -0.02399 -0.02987 -0.05447 -2.32929 D105 1.88203 -0.00233 -0.02256 -0.04133 -0.06441 1.81763 D106 -0.07606 -0.00240 -0.01786 -0.04141 -0.05978 -0.13584 D107 2.00551 -0.00044 -0.02174 -0.02556 -0.04625 1.95926 D108 -0.12082 -0.00158 -0.02031 -0.03703 -0.05618 -0.17701 D109 -2.07891 -0.00165 -0.01561 -0.03710 -0.05156 -2.13047 Item Value Threshold Converged? Maximum Force 0.022904 0.000450 NO RMS Force 0.003918 0.000300 NO Maximum Displacement 0.581243 0.001800 NO RMS Displacement 0.130147 0.001200 NO Predicted change in Energy=-1.596168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.033244 -0.285772 -0.466033 2 6 0 -2.813309 -1.090126 0.042796 3 6 0 -1.931310 -0.286247 0.937488 4 6 0 -1.800148 1.167593 0.466153 5 6 0 -2.884255 2.058502 0.040372 6 6 0 -4.122291 1.246461 -0.368977 7 1 0 -4.156601 -0.523356 -1.547965 8 1 0 -3.190799 -1.954624 0.627464 9 1 0 -3.100687 2.817576 0.819256 10 1 0 -4.389233 1.596540 -1.395984 11 6 0 1.886829 1.309270 -0.265237 12 6 0 0.622209 2.099814 0.107939 13 6 0 -0.461334 1.190990 0.490795 14 6 0 -0.314211 -0.257398 0.960131 15 6 0 0.606591 -1.051908 0.090087 16 6 0 1.827925 -0.224257 -0.377875 17 1 0 2.179819 1.671744 -1.280908 18 1 0 0.799008 2.862178 0.892455 19 1 0 0.985026 -1.908476 0.687002 20 1 0 1.989715 -0.451885 -1.456308 21 1 0 -2.270329 -1.532396 -0.812401 22 1 0 -4.929958 -0.720614 0.023629 23 1 0 -4.993082 1.530282 0.251934 24 1 0 -2.571271 2.652521 -0.852747 25 1 0 0.330251 2.688265 -0.797070 26 1 0 2.732107 1.602332 0.385361 27 1 0 2.715801 -0.646598 0.137886 28 1 0 0.097266 -1.507850 -0.777394 29 1 0 -0.001976 -0.286975 2.059512 30 1 0 -2.269293 -0.288857 2.030859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547299 0.000000 3 C 2.527450 1.491516 0.000000 4 C 2.822758 2.510582 1.533953 0.000000 5 C 2.659369 3.149428 2.685287 1.466389 0.000000 6 C 1.537885 2.709729 2.975978 2.469010 1.536135 7 H 1.114558 2.157819 3.344491 3.531126 3.287501 8 H 2.165760 1.109816 2.113270 3.421721 4.067410 9 H 3.486030 3.994447 3.318906 2.130382 1.108917 10 H 2.129469 3.431006 3.877031 3.217905 2.131076 11 C 6.134472 5.286141 4.309339 3.761489 4.839214 12 C 5.262482 4.688577 3.591921 2.620146 3.507359 13 C 3.981820 3.306959 2.131336 1.339245 2.612662 14 C 3.983210 2.789343 1.617515 2.117221 3.579732 15 C 4.735431 3.420441 2.783032 3.295452 4.675802 16 C 5.862155 4.740015 3.983198 3.976498 5.252671 17 H 6.564911 5.857598 5.065214 4.375675 5.247877 18 H 5.925009 5.421389 4.167642 3.131926 3.865018 19 H 5.398675 3.938534 3.346548 4.155499 5.579102 20 H 6.106086 5.071855 4.596970 4.547706 5.683105 21 H 2.186758 1.105347 2.174841 3.024188 3.741480 22 H 1.110384 2.148746 3.164760 3.681965 3.450894 23 H 2.175964 3.414922 3.625495 3.220600 2.184245 24 H 3.304615 3.855903 3.500122 2.130525 1.117354 25 H 5.290990 4.986340 4.119596 2.906333 3.380970 26 H 7.075294 6.174004 5.061524 4.553774 5.645408 27 H 6.785612 5.547686 4.729149 4.877791 6.219944 28 H 4.318742 3.052647 2.923739 3.507788 4.719859 29 H 4.757048 3.551871 2.231875 2.808556 4.229151 30 H 3.057124 2.211421 1.144421 2.188527 3.138520 6 7 8 9 10 6 C 0.000000 7 H 2.126839 0.000000 8 H 3.479586 2.777372 0.000000 9 H 2.219003 4.228536 4.776902 0.000000 10 H 1.117389 2.138031 4.259267 2.838762 0.000000 11 C 6.010344 6.444141 6.101822 5.322258 6.383578 12 C 4.844166 5.697373 5.589938 3.857604 5.256389 13 C 3.760969 4.555274 4.166959 3.117667 4.376391 14 C 4.304602 4.596220 3.356487 4.152079 5.059069 15 C 5.277838 5.064640 3.940031 5.408189 5.846447 16 C 6.129287 6.105171 5.403005 5.914143 6.557812 17 H 6.381934 6.711185 6.755440 5.797186 6.570491 18 H 5.331129 6.478853 6.260220 3.900636 5.810046 19 H 6.095360 5.774942 4.176504 6.248688 6.745860 20 H 6.436093 6.147415 5.782565 6.463727 6.700050 21 H 3.368744 2.262131 1.760327 4.719540 3.823685 22 H 2.162372 1.762641 2.216319 4.061779 2.770720 23 H 1.106509 2.856006 3.941297 2.357995 1.756319 24 H 2.148651 3.617014 4.878589 1.761568 2.171449 25 H 4.699702 5.568679 5.998625 3.794808 4.880993 26 H 6.904958 7.463952 6.913130 5.973823 7.340756 27 H 7.113374 7.077230 6.069476 6.804138 7.606966 28 H 5.055462 4.433778 3.603415 5.611194 5.490771 29 H 5.022547 5.507329 3.873036 4.558341 5.893735 30 H 3.398532 4.052765 2.365052 3.436441 4.448834 11 12 13 14 15 11 C 0.000000 12 C 1.537362 0.000000 13 C 2.469706 1.465130 0.000000 14 C 2.966573 2.675737 1.529625 0.000000 15 C 2.709322 3.151812 2.516272 1.495359 0.000000 16 C 1.538786 2.662907 2.828112 2.525887 1.547789 17 H 1.117505 2.130326 3.216481 3.868337 3.431174 18 H 2.221515 1.108116 2.131352 3.312943 4.000110 19 H 3.474752 4.066121 3.425952 2.118649 1.110508 20 H 2.128592 3.290609 3.535236 3.344410 2.159722 21 H 5.065217 4.733578 3.519604 2.931533 3.053199 22 H 7.118459 6.228041 4.882732 4.732519 5.546851 23 H 6.902861 5.645937 4.550705 5.058576 6.168488 24 H 4.692989 3.380343 2.897070 4.104690 4.970970 25 H 2.146487 1.118282 2.127683 3.489988 3.853869 26 H 1.106190 2.185433 3.221550 3.615108 3.413209 27 H 2.162204 3.453520 3.687203 3.163626 2.148331 28 H 3.376537 3.751615 3.033821 2.179893 1.104454 29 H 3.394119 3.145633 2.203693 1.143243 2.198661 30 H 5.009932 4.214755 2.798296 2.229303 3.552401 16 17 18 19 20 16 C 0.000000 17 H 2.129347 0.000000 18 H 3.492633 2.836773 0.000000 19 H 2.163570 4.256546 4.778698 0.000000 20 H 1.114006 2.139323 4.232905 2.779360 0.000000 21 H 4.323855 5.503620 5.624912 3.603745 4.441858 22 H 6.787972 7.614075 6.812658 6.069441 7.081265 23 H 7.071153 7.336221 5.977668 6.910291 7.456979 24 H 5.277715 4.870124 3.801114 5.985046 5.550155 25 H 3.301747 2.165253 1.761951 4.874549 3.612334 26 H 2.176351 1.756784 2.362462 3.933072 2.857044 27 H 1.110273 2.770373 4.068781 2.211209 1.762546 28 H 2.191439 3.834106 4.730536 1.758714 2.270981 29 H 3.048496 4.444685 3.452645 2.342482 4.044135 30 H 4.753248 5.882717 4.543066 3.875527 5.506911 21 22 23 24 25 21 H 0.000000 22 H 2.903715 0.000000 23 H 4.233933 2.263326 0.000000 24 H 4.195918 4.208264 2.888756 0.000000 25 H 4.957543 6.321693 5.547901 2.902276 0.000000 26 H 6.023746 8.014622 7.726677 5.546316 2.888997 27 H 5.152589 7.646971 8.011161 6.310204 4.205509 28 H 2.367981 5.151151 6.016760 4.943223 4.202624 29 H 3.865796 5.349567 5.610785 4.870643 4.137933 30 H 3.103307 3.360733 3.727315 4.130143 4.859842 26 27 28 29 30 26 H 0.000000 27 H 2.262565 0.000000 28 H 4.238822 2.904517 0.000000 29 H 3.721220 3.347878 3.090051 0.000000 30 H 5.594485 5.344388 3.869473 2.267498 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 -2.933639 -0.695478 -0.560336 2 6 0 -1.715041 -1.541929 -0.121392 3 6 0 -0.809220 -0.802708 0.804709 4 6 0 -0.668794 0.675333 0.419109 5 6 0 -1.749225 1.601737 0.065926 6 6 0 -3.003182 0.829023 -0.370209 7 1 0 -3.077410 -0.866317 -1.652300 8 1 0 -2.093009 -2.435901 0.416795 9 1 0 -1.944028 2.314927 0.892430 10 1 0 -3.282747 1.242988 -1.369726 11 6 0 3.007155 0.821287 -0.365048 12 6 0 1.758119 1.601454 0.076235 13 6 0 0.670426 0.682903 0.422348 14 6 0 0.808260 -0.792550 0.801548 15 6 0 1.705389 -1.543158 -0.130032 16 6 0 2.928506 -0.701989 -0.568290 17 1 0 3.287739 1.240960 -1.362026 18 1 0 1.956596 2.313388 0.901873 19 1 0 2.083485 -2.438027 0.408003 20 1 0 3.069999 -0.866147 -1.661011 21 1 0 -1.191299 -1.937810 -1.010641 22 1 0 -3.827259 -1.149341 -0.082419 23 1 0 -3.860345 1.084324 0.281293 24 1 0 -1.443945 2.244951 -0.795214 25 1 0 1.458319 2.246286 -0.786821 26 1 0 3.866307 1.065696 0.287469 27 1 0 3.819689 -1.164008 -0.093908 28 1 0 1.176677 -1.940705 -1.014475 29 1 0 1.138034 -0.891439 1.891720 30 1 0 -1.129315 -0.867375 1.901548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8188026 0.6538346 0.5349928 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 413.5207567214 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002003 -0.000076 0.000427 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.359561192085E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0008 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 -0.003286117 -0.007229802 -0.004768511 2 6 -0.003896928 -0.005434215 0.000883164 3 6 0.016081446 0.021092403 0.021901635 4 6 -0.002603120 0.003117029 -0.001272523 5 6 0.001295513 -0.002834444 -0.003523838 6 6 -0.004279735 0.004044618 -0.005320160 7 1 0.000904796 -0.002212541 0.001605527 8 1 -0.000683138 -0.003007730 -0.002201376 9 1 -0.002754447 -0.002810256 0.000576463 10 1 -0.002079567 0.000526515 0.001866583 11 6 0.004056283 0.004006263 -0.005242577 12 6 -0.001308388 -0.002322584 -0.005165709 13 6 0.001851640 0.000156727 0.000000238 14 6 -0.014667779 0.010872825 0.021482271 15 6 0.004370826 -0.003620508 0.001605554 16 6 0.002983754 -0.006768227 -0.004441825 17 1 0.002118563 0.000531468 0.002005731 18 1 0.002912766 -0.002832322 0.000916596 19 1 0.000223573 -0.002670907 -0.002155328 20 1 -0.001023869 -0.002176505 0.001454506 21 1 0.002103427 0.003023445 -0.000065901 22 1 0.000024638 0.002182322 0.000532292 23 1 0.002612095 -0.001337072 0.002964022 24 1 0.002738679 0.000041131 0.002960102 25 1 -0.002799533 0.000205694 0.003135603 26 1 -0.002700036 -0.001368275 0.002945936 27 1 0.000022307 0.002133163 0.000461024 28 1 -0.002114034 0.003379823 -0.000379777 29 1 -0.000696316 -0.002948655 -0.016112167 30 1 0.000592705 -0.005739383 -0.016647555 ------------------------------------------------------------------- Cartesian Forces: Max 0.021901635 RMS 0.005962186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016066898 RMS 0.002733182 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= -1.65D-02 DEPred=-1.60D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-01 DXNew= 4.0363D+00 2.4790D+00 Trust test= 1.03D+00 RLast= 8.26D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.01593 0.01843 0.02160 0.02161 Eigenvalues --- 0.02163 0.02196 0.02315 0.03240 0.03517 Eigenvalues --- 0.03673 0.03782 0.04000 0.04346 0.04418 Eigenvalues --- 0.04527 0.05068 0.05248 0.05406 0.05991 Eigenvalues --- 0.05995 0.06159 0.06204 0.06384 0.06416 Eigenvalues --- 0.06885 0.06897 0.07746 0.08341 0.08518 Eigenvalues --- 0.09083 0.09238 0.09295 0.09732 0.09840 Eigenvalues --- 0.10137 0.10174 0.10449 0.10584 0.10648 Eigenvalues --- 0.10728 0.10757 0.11634 0.12750 0.12806 Eigenvalues --- 0.13473 0.13476 0.18354 0.19547 0.21722 Eigenvalues --- 0.21945 0.21966 0.29178 0.32852 0.33627 Eigenvalues --- 0.37189 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37313 0.37632 0.40235 0.42127 0.42427 Eigenvalues --- 0.43265 0.44168 0.46138 0.46363 0.46455 Eigenvalues --- 0.46487 0.46547 0.52692 0.64160 RFO step: Lambda=-9.23740395D-03 EMin= 1.48276056D-02 Quartic linear search produced a step of 0.58504. Iteration 1 RMS(Cart)= 0.09164504 RMS(Int)= 0.00457591 Iteration 2 RMS(Cart)= 0.00548170 RMS(Int)= 0.00302648 Iteration 3 RMS(Cart)= 0.00001357 RMS(Int)= 0.00302647 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00302647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92397 -0.00008 -0.00007 -0.00135 -0.00082 2.92315 R2 2.90618 0.00398 -0.00367 0.01471 0.00938 2.91556 R3 2.10621 -0.00119 0.00018 -0.00477 -0.00459 2.10162 R4 2.09832 -0.00064 -0.00073 -0.00189 -0.00263 2.09570 R5 2.81856 0.00838 0.00093 0.02763 0.03001 2.84856 R6 2.09725 0.00142 0.00388 0.00403 0.00791 2.10516 R7 2.08880 -0.00013 -0.00281 0.00156 -0.00125 2.08755 R8 2.89875 -0.00279 0.00433 -0.00975 -0.00304 2.89571 R9 3.05666 -0.01169 0.00358 -0.04374 -0.03032 3.02634 R10 2.16264 -0.01607 -0.03672 -0.04134 -0.07806 2.08459 R11 2.77107 -0.00090 -0.00014 -0.00236 -0.00286 2.76821 R12 2.53081 0.00487 0.01296 0.02314 0.02626 2.55707 R13 2.90287 0.00436 -0.00237 0.01501 0.00976 2.91263 R14 2.09555 -0.00098 -0.00412 0.00022 -0.00390 2.09165 R15 2.11149 -0.00158 -0.00172 -0.00347 -0.00519 2.10631 R16 2.11156 -0.00105 0.00128 -0.00461 -0.00333 2.10823 R17 2.09100 -0.00074 -0.00201 -0.00152 -0.00352 2.08748 R18 2.90519 0.00401 -0.00249 0.01354 0.00830 2.91350 R19 2.90788 0.00374 -0.00382 0.01337 0.00788 2.91577 R20 2.11178 -0.00110 0.00131 -0.00490 -0.00359 2.10819 R21 2.09040 -0.00069 -0.00213 -0.00128 -0.00341 2.08698 R22 2.76870 -0.00045 0.00002 -0.00039 -0.00064 2.76806 R23 2.09404 -0.00083 -0.00414 0.00087 -0.00327 2.09077 R24 2.11325 -0.00170 -0.00115 -0.00447 -0.00562 2.10762 R25 2.89057 -0.00279 0.00148 -0.00528 -0.00205 2.88852 R26 2.82582 0.00656 -0.00070 0.02240 0.02311 2.84893 R27 2.16042 -0.01561 -0.03624 -0.03921 -0.07545 2.08496 R28 2.92490 -0.00033 -0.00094 -0.00192 -0.00237 2.92253 R29 2.09856 0.00098 0.00279 0.00305 0.00584 2.10440 R30 2.08712 -0.00012 -0.00368 0.00237 -0.00131 2.08580 R31 2.10517 -0.00111 0.00000 -0.00437 -0.00437 2.10079 R32 2.09811 -0.00058 -0.00075 -0.00166 -0.00241 2.09570 A1 2.14460 -0.00373 -0.00793 -0.01914 -0.02627 2.11833 A2 1.87096 0.00019 -0.00053 -0.00077 -0.00089 1.87006 A3 1.86306 0.00151 0.00047 0.00548 0.00495 1.86801 A4 1.84132 0.00282 0.00892 0.02198 0.03096 1.87227 A5 1.89187 -0.00007 0.00205 -0.00906 -0.00775 1.88412 A6 1.82887 -0.00032 -0.00244 0.00518 0.00284 1.83171 A7 1.96418 0.00276 0.01653 0.00128 0.02017 1.98435 A8 1.88599 -0.00289 -0.01395 0.00370 -0.01368 1.87231 A9 1.91864 0.00117 -0.00064 0.00004 0.00077 1.91941 A10 1.88069 0.00128 0.00335 0.02235 0.02544 1.90613 A11 1.97063 -0.00296 -0.00752 -0.02660 -0.03512 1.93551 A12 1.83693 0.00043 0.00072 0.00110 0.00238 1.83931 A13 1.95742 -0.00038 -0.05386 0.02884 -0.03578 1.92165 A14 2.22585 -0.00294 -0.07905 -0.00870 -0.09213 2.13372 A15 1.97929 -0.00225 0.05107 -0.05634 0.00032 1.97961 A16 1.47255 0.00333 0.00101 0.01617 0.01358 1.48613 A17 1.89756 0.00235 0.03559 0.03679 0.07148 1.96903 A18 1.85659 0.00208 0.04833 0.01559 0.06116 1.91775 A19 2.21658 -0.00292 0.00484 -0.03122 -0.02269 2.19390 A20 1.66733 -0.00349 -0.00202 -0.01558 -0.01405 1.65328 A21 2.39469 0.00628 -0.00442 0.04491 0.03211 2.42680 A22 1.93055 0.00385 -0.00012 0.01910 0.01750 1.94805 A23 1.93503 -0.00123 -0.00180 -0.00902 -0.01093 1.92410 A24 1.92623 -0.00206 -0.00232 -0.00948 -0.01162 1.91461 A25 1.97330 -0.00189 0.00026 -0.03574 -0.03259 1.94071 A26 1.86898 0.00007 0.00430 0.02779 0.03009 1.89907 A27 1.82573 0.00104 -0.00019 0.00793 0.00788 1.83362 A28 2.09074 -0.00077 -0.01354 0.00871 -0.00838 2.08237 A29 1.84209 0.00052 0.00501 0.01315 0.01874 1.86083 A30 1.91404 0.00018 0.00525 -0.01528 -0.00893 1.90510 A31 1.84611 0.00052 0.00333 0.01177 0.01559 1.86170 A32 1.92744 -0.00045 0.00480 -0.02168 -0.01561 1.91182 A33 1.82078 0.00021 -0.00403 0.00723 0.00288 1.82366 A34 2.09294 -0.00083 -0.01380 0.00734 -0.00995 2.08300 A35 1.84366 0.00055 0.00360 0.01256 0.01669 1.86035 A36 1.92791 -0.00044 0.00452 -0.02133 -0.01563 1.91228 A37 1.84082 0.00061 0.00561 0.01360 0.01977 1.86060 A38 1.91381 0.00015 0.00494 -0.01497 -0.00900 1.90481 A39 1.82169 0.00018 -0.00393 0.00696 0.00274 1.82443 A40 1.93137 0.00350 -0.00094 0.01816 0.01579 1.94716 A41 1.97619 -0.00208 -0.00155 -0.03660 -0.03545 1.94074 A42 1.86388 0.00046 0.00605 0.02979 0.03389 1.89777 A43 1.93880 -0.00109 -0.00141 -0.01009 -0.01175 1.92705 A44 1.92283 -0.00192 -0.00145 -0.00767 -0.00905 1.91377 A45 1.82615 0.00095 -0.00035 0.00759 0.00749 1.83364 A46 2.41185 0.00474 -0.00538 0.03416 0.02095 2.43280 A47 1.65616 -0.00208 -0.00144 -0.00712 -0.00542 1.65074 A48 2.20981 -0.00279 0.00495 -0.02879 -0.02035 2.18946 A49 1.48713 0.00224 0.00243 0.00655 0.00589 1.49302 A50 2.21179 -0.00215 -0.07479 -0.00777 -0.08708 2.12471 A51 1.86089 0.00142 0.04609 0.01603 0.06007 1.92096 A52 1.96471 -0.00025 -0.05291 0.02426 -0.03908 1.92563 A53 1.92391 0.00164 0.03777 0.02455 0.06138 1.98529 A54 1.95798 -0.00155 0.04625 -0.04330 0.00876 1.96674 A55 1.95810 0.00287 0.01551 0.00436 0.02218 1.98028 A56 1.88275 0.00091 0.00135 0.02031 0.02118 1.90393 A57 1.97400 -0.00289 -0.00799 -0.02652 -0.03546 1.93854 A58 1.88186 -0.00237 -0.01079 0.00629 -0.00773 1.87413 A59 1.92534 0.00074 -0.00066 -0.00453 -0.00399 1.92136 A60 1.83477 0.00056 0.00132 0.00231 0.00419 1.83895 A61 2.14240 -0.00354 -0.00744 -0.01810 -0.02490 2.11750 A62 1.84309 0.00267 0.00857 0.02042 0.02902 1.87210 A63 1.89070 -0.00007 0.00189 -0.00856 -0.00726 1.88344 A64 1.87342 0.00016 -0.00064 -0.00118 -0.00141 1.87201 A65 1.86206 0.00144 0.00038 0.00571 0.00521 1.86728 A66 1.82951 -0.00029 -0.00227 0.00512 0.00291 1.83242 D1 0.26468 -0.00093 0.02844 -0.01621 0.01244 0.27712 D2 2.33911 0.00043 0.03365 0.01466 0.04731 2.38641 D3 -1.94811 -0.00004 0.02640 0.01800 0.04310 -1.90500 D4 2.39778 0.00037 0.03449 -0.00054 0.03497 2.43276 D5 -1.81097 0.00172 0.03970 0.03033 0.06984 -1.74114 D6 0.18500 0.00126 0.03245 0.03368 0.06563 0.25063 D7 -1.93332 0.00078 0.03170 0.00750 0.04006 -1.89325 D8 0.14111 0.00213 0.03690 0.03838 0.07492 0.21604 D9 2.13709 0.00167 0.02965 0.04172 0.07072 2.20781 D10 0.17314 0.00081 0.02551 0.00461 0.03142 0.20456 D11 2.24958 0.00142 0.02540 0.03625 0.06191 2.31149 D12 -2.08155 0.00200 0.02552 0.04434 0.07050 -2.01105 D13 -1.97356 0.00067 0.02365 -0.00084 0.02352 -1.95004 D14 0.10288 0.00128 0.02354 0.03080 0.05401 0.15689 D15 2.05494 0.00186 0.02366 0.03889 0.06260 2.11754 D16 2.35837 -0.00026 0.02142 -0.01314 0.00907 2.36744 D17 -1.84837 0.00035 0.02131 0.01850 0.03956 -1.80881 D18 0.10369 0.00093 0.02143 0.02658 0.04815 0.15184 D19 -0.66935 -0.00187 -0.06544 0.00131 -0.05961 -0.72896 D20 -2.42032 -0.00451 0.04720 -0.04081 -0.00423 -2.42455 D21 1.48842 -0.00078 -0.01808 0.02958 0.00770 1.49612 D22 -2.74688 -0.00078 -0.06016 -0.01862 -0.07230 -2.81918 D23 1.78533 -0.00342 0.05247 -0.06073 -0.01692 1.76841 D24 -0.58911 0.00032 -0.01280 0.00965 -0.00499 -0.59410 D25 1.51534 -0.00044 -0.05894 -0.01902 -0.07081 1.44453 D26 -0.23564 -0.00308 0.05369 -0.06113 -0.01543 -0.25107 D27 -2.61008 0.00065 -0.01158 0.00926 -0.00350 -2.61358 D28 0.80845 0.00094 0.08447 -0.01512 0.06667 0.87513 D29 -2.24467 0.00171 0.10345 -0.00024 0.10009 -2.14458 D30 3.04903 -0.00090 -0.02197 -0.01186 -0.03354 3.01549 D31 -0.00409 -0.00013 -0.00299 0.00302 -0.00013 -0.00422 D32 -1.39442 0.00236 0.02778 0.00952 0.03861 -1.35580 D33 1.83565 0.00313 0.04676 0.02440 0.07203 1.90768 D34 1.98815 0.00162 -0.10063 0.04524 -0.05144 1.93671 D35 -0.01385 0.00072 -0.00149 0.01118 0.00983 -0.00402 D36 -2.38036 0.00400 -0.06139 0.07303 0.01793 -2.36243 D37 0.00358 0.00012 0.00261 -0.00260 0.00016 0.00373 D38 -1.99843 -0.00077 0.10175 -0.03666 0.06143 -1.93700 D39 1.91825 0.00251 0.04184 0.02519 0.06953 1.98778 D40 -1.87947 -0.00323 -0.03285 -0.04529 -0.08081 -1.96028 D41 2.40171 -0.00413 0.06629 -0.07935 -0.01953 2.38217 D42 0.03520 -0.00085 0.00639 -0.01750 -0.01143 0.02376 D43 -0.35873 -0.00164 -0.04662 0.01231 -0.03846 -0.39719 D44 1.84473 -0.00214 -0.04771 -0.02675 -0.07601 1.76872 D45 -2.42383 -0.00283 -0.05042 -0.02806 -0.07959 -2.50342 D46 2.65305 -0.00370 -0.07413 -0.01612 -0.09458 2.55847 D47 -1.42668 -0.00420 -0.07522 -0.05518 -0.13213 -1.55880 D48 0.58795 -0.00490 -0.07793 -0.05649 -0.13571 0.45224 D49 3.03205 -0.00171 -0.02069 -0.02508 -0.04582 2.98623 D50 0.00432 0.00012 0.00315 -0.00324 0.00010 0.00442 D51 -0.00549 0.00014 0.00108 -0.00004 0.00134 -0.00415 D52 -3.03322 0.00197 0.02493 0.02180 0.04726 -2.98596 D53 -0.13670 -0.00021 -0.01779 -0.00187 -0.01992 -0.15663 D54 -2.21110 -0.00082 -0.01848 -0.03427 -0.05202 -2.26312 D55 2.11195 -0.00113 -0.01769 -0.03883 -0.05612 2.05583 D56 -2.31862 -0.00016 -0.01551 0.02220 0.00546 -2.31316 D57 1.89016 -0.00077 -0.01620 -0.01020 -0.02663 1.86353 D58 -0.06997 -0.00108 -0.01541 -0.01477 -0.03073 -0.10070 D59 1.96297 -0.00045 -0.01803 0.01473 -0.00430 1.95866 D60 -0.11143 -0.00106 -0.01872 -0.01768 -0.03640 -0.14783 D61 -2.07157 -0.00137 -0.01793 -0.02224 -0.04050 -2.11206 D62 0.13781 0.00020 0.01794 0.00220 0.02048 0.15829 D63 2.32758 -0.00007 0.01410 -0.02493 -0.00955 2.31803 D64 -1.95509 0.00026 0.01655 -0.01692 0.00056 -1.95452 D65 2.20997 0.00092 0.01953 0.03495 0.05382 2.26379 D66 -1.88344 0.00066 0.01570 0.00781 0.02379 -1.85965 D67 0.11707 0.00099 0.01814 0.01583 0.03390 0.15098 D68 -2.11307 0.00122 0.01887 0.03982 0.05833 -2.05474 D69 0.07670 0.00096 0.01504 0.01268 0.02830 0.10500 D70 2.07722 0.00128 0.01748 0.02070 0.03841 2.11563 D71 -0.17900 -0.00077 -0.02557 -0.00500 -0.03179 -0.21079 D72 1.97119 -0.00068 -0.02385 -0.00089 -0.02545 1.94574 D73 -2.35969 0.00022 -0.02166 0.01080 -0.01164 -2.37133 D74 -2.25260 -0.00146 -0.02619 -0.03718 -0.06357 -2.31617 D75 -0.10241 -0.00137 -0.02447 -0.03307 -0.05723 -0.15964 D76 1.84989 -0.00048 -0.02229 -0.02138 -0.04342 1.80648 D77 2.07821 -0.00204 -0.02658 -0.04532 -0.07248 2.00573 D78 -2.05479 -0.00195 -0.02486 -0.04121 -0.06613 -2.12093 D79 -0.10249 -0.00105 -0.02267 -0.02952 -0.05232 -0.15481 D80 -2.63649 0.00335 0.07628 0.01234 0.09270 -2.54380 D81 0.36359 0.00134 0.04627 -0.01190 0.03828 0.40187 D82 1.43600 0.00424 0.08011 0.05419 0.13593 1.57193 D83 -1.84710 0.00223 0.05010 0.02995 0.08151 -1.76560 D84 -0.57931 0.00488 0.08226 0.05547 0.13898 -0.44033 D85 2.42077 0.00287 0.05224 0.03123 0.08456 2.50533 D86 -0.00409 -0.00013 -0.00299 0.00302 -0.00013 -0.00423 D87 2.22910 -0.00153 -0.10492 0.00275 -0.09946 2.12964 D88 -1.85349 -0.00248 -0.05206 -0.01687 -0.07019 -1.92368 D89 -3.05117 0.00069 0.01738 0.01547 0.03283 -3.01835 D90 -0.81798 -0.00071 -0.08455 0.01520 -0.06650 -0.88448 D91 1.38261 -0.00166 -0.03170 -0.00442 -0.03723 1.34538 D92 2.44308 0.00339 -0.04098 0.02358 -0.00701 2.43607 D93 -1.76996 0.00275 -0.04430 0.04691 0.01118 -1.75878 D94 0.25155 0.00237 -0.04636 0.04755 0.00914 0.26069 D95 0.67379 0.00176 0.06533 -0.00145 0.05936 0.73315 D96 2.74394 0.00112 0.06201 0.02188 0.07755 2.82149 D97 -1.51774 0.00074 0.05995 0.02252 0.07551 -1.44222 D98 -1.50830 0.00098 0.01735 -0.01915 0.00143 -1.50687 D99 0.56185 0.00034 0.01403 0.00418 0.01962 0.58147 D100 2.58336 -0.00004 0.01197 0.00482 0.01758 2.60094 D101 -0.25861 0.00086 -0.02782 0.01458 -0.01349 -0.27210 D102 -2.39488 -0.00033 -0.03364 0.00078 -0.03379 -2.42867 D103 1.93484 -0.00074 -0.03093 -0.00713 -0.03887 1.89597 D104 -2.32929 -0.00044 -0.03187 -0.01700 -0.04806 -2.37735 D105 1.81763 -0.00163 -0.03768 -0.03080 -0.06836 1.74926 D106 -0.13584 -0.00203 -0.03497 -0.03871 -0.07344 -0.20928 D107 1.95926 -0.00017 -0.02706 -0.02085 -0.04674 1.91252 D108 -0.17701 -0.00137 -0.03287 -0.03465 -0.06705 -0.24405 D109 -2.13047 -0.00177 -0.03016 -0.04256 -0.07212 -2.20259 Item Value Threshold Converged? Maximum Force 0.016067 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.419900 0.001800 NO RMS Displacement 0.092974 0.001200 NO Predicted change in Energy=-9.393673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.939454 -0.325804 -0.522868 2 6 0 -2.703071 -1.043449 0.068002 3 6 0 -1.924697 -0.202092 1.047027 4 6 0 -1.807794 1.235485 0.529545 5 6 0 -2.916294 2.063833 0.048996 6 6 0 -4.108873 1.203791 -0.413258 7 1 0 -3.984764 -0.586505 -1.603061 8 1 0 -3.068043 -1.961531 0.582707 9 1 0 -3.222314 2.785121 0.830801 10 1 0 -4.390537 1.567250 -1.429717 11 6 0 1.875840 1.266560 -0.310048 12 6 0 0.654279 2.104226 0.117874 13 6 0 -0.455029 1.253741 0.555741 14 6 0 -0.323560 -0.179491 1.070509 15 6 0 0.495351 -1.007006 0.112686 16 6 0 1.735595 -0.264726 -0.437390 17 1 0 2.184364 1.643010 -1.313878 18 1 0 0.922937 2.826917 0.911367 19 1 0 0.859390 -1.918697 0.638424 20 1 0 1.817509 -0.514840 -1.517478 21 1 0 -2.050746 -1.404219 -0.747258 22 1 0 -4.835763 -0.801891 -0.075834 23 1 0 -4.990336 1.426798 0.214063 24 1 0 -2.573189 2.691516 -0.805783 25 1 0 0.328730 2.730085 -0.745971 26 1 0 2.732005 1.498250 0.347952 27 1 0 2.626125 -0.729102 0.032915 28 1 0 -0.124936 -1.378420 -0.721329 29 1 0 0.040719 -0.246689 2.109784 30 1 0 -2.314235 -0.255389 2.077698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546863 0.000000 3 C 2.557170 1.507394 0.000000 4 C 2.844146 2.491603 1.532345 0.000000 5 C 2.661625 3.114647 2.667161 1.464875 0.000000 6 C 1.542847 2.694064 2.979860 2.486935 1.541297 7 H 1.112131 2.154991 3.378552 3.550613 3.300789 8 H 2.158068 1.114001 2.149059 3.436854 4.063425 9 H 3.467645 3.938201 3.264048 2.119668 1.106853 10 H 2.146975 3.450573 3.917295 3.258732 2.146294 11 C 6.033122 5.142519 4.294494 3.778233 4.871253 12 C 5.236217 4.602406 3.582393 2.643102 3.571466 13 C 3.974868 3.250949 2.126202 1.353142 2.640240 14 C 3.954106 2.722778 1.601469 2.120791 3.577466 15 C 4.531607 3.198942 2.716158 3.241453 4.590581 16 C 5.676021 4.534709 3.950335 3.967518 5.224828 17 H 6.480978 5.745754 5.085534 4.416063 5.296341 18 H 5.969884 5.370189 4.159605 3.183604 4.008201 19 H 5.187949 3.712488 3.296184 4.132141 5.519398 20 H 5.845307 4.819629 4.547373 4.516278 5.613581 21 H 2.186447 1.104686 2.163435 2.942327 3.662045 22 H 1.108994 2.151142 3.177244 3.699457 3.451422 23 H 2.172334 3.369724 3.570050 3.203858 2.175939 24 H 3.324295 3.838012 3.496629 2.118715 1.114610 25 H 5.254106 4.908557 4.109798 2.902672 3.406765 26 H 6.970930 6.006552 5.006470 4.551022 5.684412 27 H 6.601392 5.338575 4.692137 4.875027 6.206380 28 H 3.962062 2.716989 2.783876 3.350999 4.498242 29 H 4.772724 3.511707 2.234794 2.847981 4.281271 30 H 3.067448 2.193424 1.103116 2.208159 3.139569 6 7 8 9 10 6 C 0.000000 7 H 2.153182 0.000000 8 H 3.477720 2.740192 0.000000 9 H 2.198698 4.227632 4.755634 0.000000 10 H 1.115627 2.198490 4.272134 2.820974 0.000000 11 C 5.985933 6.281115 5.971563 5.440473 6.372720 12 C 4.876525 5.632261 5.531918 3.999982 5.304107 13 C 3.780481 4.528351 4.143253 3.174689 4.419113 14 C 4.294606 4.551709 3.308444 4.153212 5.083556 15 C 5.134504 4.815811 3.718846 5.358820 5.733909 16 C 6.026187 5.846780 5.195640 5.957410 6.470730 17 H 6.372509 6.566011 6.646618 5.927582 6.576358 18 H 5.450530 6.485315 6.242208 4.146245 5.941417 19 H 5.961510 5.501346 3.928062 6.230828 6.632553 20 H 6.268573 5.803346 5.511108 6.465599 6.548484 21 H 3.339036 2.267483 1.764737 4.627463 3.843176 22 H 2.159858 1.761537 2.214334 4.036318 2.764788 23 H 1.104645 2.892491 3.913040 2.313289 1.755419 24 H 2.173874 3.656995 4.880945 1.763103 2.226213 25 H 4.704529 5.508230 5.942618 3.885763 4.908277 26 H 6.889395 7.298468 6.757644 6.110900 7.341354 27 H 7.021065 6.811799 5.851898 6.869544 7.526359 28 H 4.757570 4.037679 3.271453 5.416450 5.232030 29 H 5.068407 5.486821 3.864848 4.634119 5.954366 30 H 3.399235 4.055649 2.390427 3.409408 4.464863 11 12 13 14 15 11 C 0.000000 12 C 1.541757 0.000000 13 C 2.486505 1.464792 0.000000 14 C 2.972266 2.660648 1.528537 0.000000 15 C 2.693243 3.115293 2.492087 1.507588 0.000000 16 C 1.542959 2.662610 2.844448 2.553652 1.546534 17 H 1.115606 2.145645 3.257822 3.911074 3.451151 18 H 2.198771 1.106386 2.121353 3.258461 3.939503 19 H 3.475432 4.061643 3.434952 2.147301 1.113599 20 H 2.152829 3.299543 3.548316 3.375546 2.155867 21 H 4.768888 4.513845 3.362866 2.790593 2.716596 22 H 7.027017 6.214788 4.880097 4.696963 5.338388 23 H 6.888015 5.685933 4.551451 5.009239 6.002204 24 H 4.697884 3.408020 2.899577 4.101705 4.892708 25 H 2.173818 1.115307 2.118566 3.491521 3.838087 26 H 1.104383 2.176485 3.203146 3.559969 3.366642 27 H 2.159448 3.452990 3.701152 3.174794 2.150301 28 H 3.341882 3.666095 2.944170 2.165078 1.103760 29 H 3.393107 3.141808 2.216326 1.103316 2.184759 30 H 5.057113 4.268579 2.837336 2.232259 3.509982 16 17 18 19 20 16 C 0.000000 17 H 2.146878 0.000000 18 H 3.469555 2.818607 0.000000 19 H 2.158872 4.272329 4.753881 0.000000 20 H 1.111691 2.198262 4.226924 2.745308 0.000000 21 H 3.966212 5.248125 5.431053 3.263999 4.043220 22 H 6.603182 7.536078 6.877895 5.847408 6.813719 23 H 6.965902 7.338779 6.116646 6.752164 7.288001 24 H 5.238386 4.898146 3.897413 5.926414 5.483197 25 H 3.323159 2.224326 1.763300 4.879480 3.652564 26 H 2.172022 1.755718 2.314199 3.907248 2.892864 27 H 1.108998 2.763317 4.039529 2.214302 1.761671 28 H 2.186895 3.848769 4.631262 1.763441 2.269959 29 H 3.059578 4.459556 3.414903 2.372917 4.047952 30 H 4.767271 5.945091 4.619548 3.861347 5.483057 21 22 23 24 25 21 H 0.000000 22 H 2.927444 0.000000 23 H 4.192850 2.252774 0.000000 24 H 4.129336 4.225631 2.912421 0.000000 25 H 4.770155 6.292529 5.559918 2.902791 0.000000 26 H 5.700747 7.920944 7.723832 5.558783 2.913728 27 H 4.789319 7.463036 7.917778 6.279881 4.225004 28 H 1.926157 4.789670 5.693534 4.750310 4.133550 29 H 3.725156 5.372639 5.630794 4.895517 4.135150 30 H 3.060982 3.360724 3.669388 4.131074 4.885840 26 27 28 29 30 26 H 0.000000 27 H 2.252012 0.000000 28 H 4.192935 2.925549 0.000000 29 H 3.659492 3.351184 3.053433 0.000000 30 H 5.615319 5.367747 3.726765 2.355189 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 -2.841704 -0.752703 -0.623450 2 6 0 -1.604215 -1.511151 -0.088509 3 6 0 -0.799930 -0.725945 0.915889 4 6 0 -0.674754 0.733288 0.465277 5 6 0 -1.781262 1.595653 0.043584 6 6 0 -2.991333 0.771694 -0.438511 7 1 0 -2.907938 -0.961140 -1.713864 8 1 0 -1.971362 -2.448666 0.388217 9 1 0 -2.065821 2.282181 0.863845 10 1 0 -3.285497 1.186218 -1.431618 11 6 0 2.994593 0.764063 -0.434719 12 6 0 1.790190 1.593693 0.053277 13 6 0 0.678381 0.735490 0.469190 14 6 0 0.801531 -0.721989 0.913054 15 6 0 1.594717 -1.511837 -0.096807 16 6 0 2.834308 -0.757794 -0.632157 17 1 0 3.290857 1.184511 -1.424682 18 1 0 2.080401 2.274784 0.875459 19 1 0 1.956687 -2.451461 0.378784 20 1 0 2.895398 -0.957052 -1.724137 21 1 0 -0.969747 -1.839782 -0.930996 22 1 0 -3.736014 -1.239721 -0.184258 23 1 0 -3.859618 0.974184 0.213656 24 1 0 -1.445010 2.259555 -0.786190 25 1 0 1.457754 2.263514 -0.774211 26 1 0 3.864188 0.954774 0.218807 27 1 0 3.726992 -1.253752 -0.199701 28 1 0 0.956399 -1.836297 -0.936783 29 1 0 1.182146 -0.842596 1.941593 30 1 0 -1.172957 -0.824020 1.949376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7908035 0.6675625 0.5524274 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 415.1092756166 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011431 -0.000121 0.000040 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.260146574802E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.000362884 -0.002410082 -0.001771127 2 6 -0.005859750 -0.005696580 0.003555483 3 6 0.007788076 0.010320941 0.001175622 4 6 0.012488133 0.000670535 0.000860477 5 6 0.001624881 -0.001497169 -0.002928210 6 6 -0.000363475 0.001262043 -0.005161252 7 1 0.000563401 0.000036648 0.001167319 8 1 0.002279241 0.000322049 -0.001546610 9 1 -0.002084913 -0.000285778 0.001204034 10 1 -0.000703340 -0.000402316 0.001936254 11 6 0.000367850 0.001429204 -0.005197330 12 6 -0.001714572 -0.001223988 -0.003737094 13 6 -0.012594448 0.000195296 0.000335488 14 6 -0.008162324 0.005359158 0.002110543 15 6 0.006558952 -0.005085593 0.003387213 16 6 -0.000049841 -0.002387461 -0.001755437 17 1 0.000746659 -0.000423402 0.001949715 18 1 0.001968372 -0.000275940 0.001437407 19 1 -0.002026202 0.000041904 -0.001683526 20 1 -0.000653820 -0.000083107 0.001005610 21 1 0.001734040 0.001656205 -0.001630549 22 1 -0.000559936 0.001462735 0.000353945 23 1 0.001154177 -0.000888051 0.002849105 24 1 0.000247716 -0.000189218 0.001234393 25 1 -0.000199487 -0.000278515 0.001476006 26 1 -0.001190998 -0.000858428 0.002868373 27 1 0.000612121 0.001429858 0.000292660 28 1 -0.001922636 0.001629051 -0.001979963 29 1 0.002159388 -0.001162103 -0.000788922 30 1 -0.002570149 -0.002667894 -0.001019625 ------------------------------------------------------------------- Cartesian Forces: Max 0.012594448 RMS 0.003265354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009505890 RMS 0.001232259 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= -9.94D-03 DEPred=-9.39D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 4.1692D+00 1.9140D+00 Trust test= 1.06D+00 RLast= 6.38D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01482 0.01598 0.01866 0.02162 0.02165 Eigenvalues --- 0.02186 0.02203 0.02429 0.03264 0.03555 Eigenvalues --- 0.03710 0.03757 0.03885 0.04433 0.04484 Eigenvalues --- 0.04593 0.05160 0.05206 0.05850 0.05997 Eigenvalues --- 0.06001 0.06142 0.06276 0.06355 0.06543 Eigenvalues --- 0.06847 0.06856 0.07190 0.08142 0.08432 Eigenvalues --- 0.08778 0.09377 0.09430 0.09971 0.10004 Eigenvalues --- 0.10079 0.10160 0.10335 0.10440 0.10526 Eigenvalues --- 0.10563 0.10678 0.11527 0.12719 0.12805 Eigenvalues --- 0.13376 0.13379 0.17885 0.18686 0.21301 Eigenvalues --- 0.21905 0.21912 0.29352 0.33311 0.33729 Eigenvalues --- 0.37201 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37267 Eigenvalues --- 0.37605 0.37623 0.40946 0.42065 0.42254 Eigenvalues --- 0.43137 0.44025 0.46089 0.46372 0.46455 Eigenvalues --- 0.46486 0.46522 0.51903 0.64657 RFO step: Lambda=-2.21976255D-03 EMin= 1.48200008D-02 Quartic linear search produced a step of 0.43949. Iteration 1 RMS(Cart)= 0.05278309 RMS(Int)= 0.00132243 Iteration 2 RMS(Cart)= 0.00165221 RMS(Int)= 0.00065067 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00065067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92315 -0.00107 -0.00036 -0.00139 -0.00145 2.92170 R2 2.91556 0.00003 0.00412 0.00054 0.00475 2.92031 R3 2.10162 -0.00117 -0.00202 -0.00286 -0.00487 2.09675 R4 2.09570 -0.00003 -0.00115 0.00088 -0.00028 2.09542 R5 2.84856 0.00280 0.01319 0.00207 0.01520 2.86376 R6 2.10516 -0.00173 0.00348 -0.00745 -0.00398 2.10118 R7 2.08755 0.00169 -0.00055 0.00682 0.00627 2.09382 R8 2.89571 -0.00127 -0.00134 -0.00053 -0.00173 2.89398 R9 3.02634 -0.00662 -0.01333 -0.00982 -0.02130 3.00504 R10 2.08459 0.00008 -0.03430 0.01689 -0.01741 2.06717 R11 2.76821 -0.00034 -0.00126 0.00179 0.00023 2.76844 R12 2.55707 -0.00951 0.01154 -0.02439 -0.01469 2.54238 R13 2.91263 0.00053 0.00429 0.00173 0.00562 2.91825 R14 2.09165 0.00124 -0.00171 0.00622 0.00451 2.09616 R15 2.10631 -0.00098 -0.00228 -0.00145 -0.00373 2.10257 R16 2.10823 -0.00172 -0.00146 -0.00498 -0.00645 2.10178 R17 2.08748 0.00052 -0.00155 0.00304 0.00149 2.08897 R18 2.91350 0.00067 0.00365 0.00189 0.00506 2.91855 R19 2.91577 0.00029 0.00347 0.00098 0.00434 2.92010 R20 2.10819 -0.00169 -0.00158 -0.00487 -0.00645 2.10174 R21 2.08698 0.00061 -0.00150 0.00333 0.00182 2.08881 R22 2.76806 -0.00029 -0.00028 0.00175 0.00127 2.76933 R23 2.09077 0.00133 -0.00144 0.00642 0.00498 2.09575 R24 2.10762 -0.00124 -0.00247 -0.00236 -0.00483 2.10279 R25 2.88852 -0.00082 -0.00090 0.00304 0.00254 2.89105 R26 2.84893 0.00365 0.01016 0.00634 0.01659 2.86552 R27 2.08496 0.00004 -0.03316 0.01639 -0.01677 2.06820 R28 2.92253 -0.00080 -0.00104 -0.00039 -0.00122 2.92130 R29 2.10440 -0.00149 0.00257 -0.00614 -0.00357 2.10082 R30 2.08580 0.00203 -0.00058 0.00814 0.00756 2.09337 R31 2.10079 -0.00101 -0.00192 -0.00234 -0.00427 2.09653 R32 2.09570 0.00002 -0.00106 0.00099 -0.00007 2.09563 A1 2.11833 -0.00105 -0.01155 -0.00158 -0.01279 2.10554 A2 1.87006 0.00043 -0.00039 0.00474 0.00438 1.87444 A3 1.86801 0.00079 0.00218 0.00468 0.00639 1.87439 A4 1.87227 0.00053 0.01360 -0.00303 0.01077 1.88305 A5 1.88412 -0.00068 -0.00341 -0.00847 -0.01236 1.87176 A6 1.83171 0.00013 0.00125 0.00482 0.00613 1.83784 A7 1.98435 -0.00053 0.00887 -0.01328 -0.00489 1.97946 A8 1.87231 0.00045 -0.00601 0.02127 0.01445 1.88676 A9 1.91941 0.00065 0.00034 -0.00256 -0.00168 1.91773 A10 1.90613 0.00020 0.01118 -0.00010 0.01143 1.91756 A11 1.93551 -0.00069 -0.01544 -0.00503 -0.02066 1.91485 A12 1.83931 -0.00001 0.00105 0.00181 0.00297 1.84228 A13 1.92165 0.00152 -0.01572 0.01296 -0.00438 1.91727 A14 2.13372 -0.00079 -0.04049 -0.01150 -0.05185 2.08187 A15 1.97961 -0.00194 0.00014 -0.01623 -0.01539 1.96421 A16 1.48613 -0.00031 0.00597 -0.00114 0.00431 1.49044 A17 1.96903 0.00097 0.03141 0.01146 0.04207 2.01111 A18 1.91775 0.00131 0.02688 0.01195 0.03615 1.95389 A19 2.19390 -0.00224 -0.00997 -0.01168 -0.02101 2.17288 A20 1.65328 0.00044 -0.00617 0.00229 -0.00323 1.65005 A21 2.42680 0.00174 0.01411 0.00920 0.02150 2.44830 A22 1.94805 0.00081 0.00769 -0.00412 0.00274 1.95079 A23 1.92410 0.00006 -0.00480 0.00111 -0.00378 1.92032 A24 1.91461 -0.00014 -0.00511 0.01084 0.00555 1.92016 A25 1.94071 -0.00128 -0.01432 -0.01486 -0.02846 1.91225 A26 1.89907 0.00008 0.01323 0.00465 0.01751 1.91658 A27 1.83362 0.00046 0.00347 0.00329 0.00695 1.84057 A28 2.08237 0.00096 -0.00368 0.00791 0.00362 2.08599 A29 1.86083 -0.00006 0.00824 0.00332 0.01147 1.87230 A30 1.90510 -0.00067 -0.00393 -0.01141 -0.01554 1.88957 A31 1.86170 0.00007 0.00685 0.00592 0.01270 1.87439 A32 1.91182 -0.00087 -0.00686 -0.01260 -0.01958 1.89224 A33 1.82366 0.00062 0.00127 0.00854 0.01001 1.83367 A34 2.08300 0.00105 -0.00437 0.00786 0.00273 2.08573 A35 1.86035 0.00007 0.00733 0.00630 0.01358 1.87393 A36 1.91228 -0.00092 -0.00687 -0.01279 -0.01974 1.89254 A37 1.86060 -0.00010 0.00869 0.00317 0.01179 1.87239 A38 1.90481 -0.00068 -0.00395 -0.01106 -0.01517 1.88964 A39 1.82443 0.00061 0.00120 0.00818 0.00958 1.83401 A40 1.94716 0.00089 0.00694 -0.00304 0.00323 1.95039 A41 1.94074 -0.00128 -0.01558 -0.01404 -0.02896 1.91178 A42 1.89777 0.00013 0.01490 0.00458 0.01899 1.91676 A43 1.92705 -0.00009 -0.00516 -0.00069 -0.00611 1.92094 A44 1.91377 -0.00013 -0.00398 0.01068 0.00643 1.92020 A45 1.83364 0.00046 0.00329 0.00340 0.00699 1.84062 A46 2.43280 0.00146 0.00921 0.00810 0.01545 2.44825 A47 1.65074 0.00062 -0.00238 0.00270 0.00092 1.65166 A48 2.18946 -0.00215 -0.00894 -0.01086 -0.01906 2.17040 A49 1.49302 -0.00075 0.00259 -0.00384 -0.00200 1.49102 A50 2.12471 -0.00027 -0.03827 -0.01002 -0.04828 2.07643 A51 1.92096 0.00098 0.02640 0.01138 0.03615 1.95711 A52 1.92563 0.00136 -0.01717 0.01020 -0.00900 1.91662 A53 1.98529 0.00058 0.02698 0.00567 0.03220 2.01750 A54 1.96674 -0.00148 0.00385 -0.00999 -0.00515 1.96159 A55 1.98028 -0.00046 0.00975 -0.01114 -0.00151 1.97878 A56 1.90393 0.00032 0.00931 0.00316 0.01249 1.91642 A57 1.93854 -0.00071 -0.01558 -0.00633 -0.02212 1.91642 A58 1.87413 0.00044 -0.00340 0.01849 0.01421 1.88833 A59 1.92136 0.00049 -0.00175 -0.00356 -0.00497 1.91639 A60 1.83895 0.00001 0.00184 0.00135 0.00340 1.84235 A61 2.11750 -0.00112 -0.01094 -0.00216 -0.01279 2.10471 A62 1.87210 0.00055 0.01275 -0.00245 0.01040 1.88250 A63 1.88344 -0.00060 -0.00319 -0.00791 -0.01144 1.87200 A64 1.87201 0.00040 -0.00062 0.00404 0.00348 1.87549 A65 1.86728 0.00083 0.00229 0.00527 0.00711 1.87438 A66 1.83242 0.00010 0.00128 0.00430 0.00564 1.83806 D1 0.27712 -0.00049 0.00547 0.00104 0.00617 0.28329 D2 2.38641 -0.00025 0.02079 0.00745 0.02771 2.41412 D3 -1.90500 0.00031 0.01894 0.01972 0.03820 -1.86681 D4 2.43276 -0.00015 0.01537 0.00000 0.01541 2.44817 D5 -1.74114 0.00008 0.03069 0.00641 0.03695 -1.70418 D6 0.25063 0.00064 0.02884 0.01868 0.04745 0.29808 D7 -1.89325 0.00056 0.01761 0.00981 0.02744 -1.86582 D8 0.21604 0.00079 0.03293 0.01622 0.04898 0.26502 D9 2.20781 0.00135 0.03108 0.02849 0.05947 2.26728 D10 0.20456 0.00020 0.01381 0.00667 0.02062 0.22518 D11 2.31149 0.00090 0.02721 0.02270 0.05001 2.36149 D12 -2.01105 0.00127 0.03098 0.02892 0.05992 -1.95113 D13 -1.95004 -0.00008 0.01033 0.00407 0.01441 -1.93563 D14 0.15689 0.00062 0.02374 0.02010 0.04379 0.20068 D15 2.11754 0.00099 0.02751 0.02632 0.05371 2.17124 D16 2.36744 -0.00016 0.00399 0.00397 0.00810 2.37554 D17 -1.80881 0.00053 0.01739 0.02001 0.03748 -1.77133 D18 0.15184 0.00091 0.02116 0.02622 0.04740 0.19923 D19 -0.72896 -0.00107 -0.02620 -0.01417 -0.03991 -0.76887 D20 -2.42455 -0.00136 -0.00186 -0.01641 -0.01992 -2.44447 D21 1.49612 -0.00004 0.00338 -0.00089 0.00093 1.49705 D22 -2.81918 -0.00144 -0.03178 -0.03250 -0.06329 -2.88247 D23 1.76841 -0.00174 -0.00744 -0.03473 -0.04331 1.72511 D24 -0.59410 -0.00042 -0.00219 -0.01921 -0.02245 -0.61655 D25 1.44453 -0.00116 -0.03112 -0.03175 -0.06172 1.38280 D26 -0.25107 -0.00145 -0.00678 -0.03399 -0.04174 -0.29280 D27 -2.61358 -0.00013 -0.00154 -0.01847 -0.02088 -2.63446 D28 0.87513 0.00050 0.02930 0.01205 0.04118 0.91631 D29 -2.14458 0.00068 0.04399 0.01213 0.05530 -2.08929 D30 3.01549 -0.00026 -0.01474 0.00100 -0.01328 3.00221 D31 -0.00422 -0.00008 -0.00006 0.00108 0.00084 -0.00339 D32 -1.35580 0.00110 0.01697 0.01419 0.03175 -1.32405 D33 1.90768 0.00128 0.03166 0.01427 0.04586 1.95354 D34 1.93671 0.00156 -0.02261 0.01200 -0.01024 1.92647 D35 -0.00402 0.00046 0.00432 0.00390 0.00806 0.00404 D36 -2.36243 0.00198 0.00788 0.01752 0.02692 -2.33551 D37 0.00373 0.00006 0.00007 -0.00100 -0.00076 0.00298 D38 -1.93700 -0.00104 0.02700 -0.00911 0.01754 -1.91946 D39 1.98778 0.00048 0.03056 0.00451 0.03640 2.02418 D40 -1.96028 -0.00094 -0.03551 -0.01349 -0.05045 -2.01073 D41 2.38217 -0.00204 -0.00858 -0.02159 -0.03215 2.35003 D42 0.02376 -0.00052 -0.00503 -0.00798 -0.01329 0.01048 D43 -0.39719 -0.00014 -0.01690 0.00411 -0.01352 -0.41070 D44 1.76872 -0.00118 -0.03340 -0.01720 -0.05078 1.71795 D45 -2.50342 -0.00067 -0.03498 -0.00635 -0.04133 -2.54475 D46 2.55847 -0.00079 -0.04157 0.00202 -0.04068 2.51780 D47 -1.55880 -0.00183 -0.05807 -0.01928 -0.07794 -1.63674 D48 0.45224 -0.00132 -0.05964 -0.00843 -0.06849 0.38375 D49 2.98623 -0.00069 -0.02014 -0.00296 -0.02364 2.96259 D50 0.00442 0.00007 0.00004 -0.00115 -0.00090 0.00352 D51 -0.00415 0.00009 0.00059 0.00003 0.00090 -0.00325 D52 -2.98596 0.00085 0.02077 0.00184 0.02364 -2.96233 D53 -0.15663 -0.00002 -0.00876 -0.00783 -0.01654 -0.17317 D54 -2.26312 -0.00065 -0.02286 -0.02256 -0.04533 -2.30845 D55 2.05583 -0.00099 -0.02466 -0.02955 -0.05398 2.00186 D56 -2.31316 0.00025 0.00240 0.00461 0.00671 -2.30645 D57 1.86353 -0.00038 -0.01171 -0.01012 -0.02207 1.84146 D58 -0.10070 -0.00072 -0.01351 -0.01711 -0.03072 -0.13142 D59 1.95866 0.00037 -0.00189 0.00620 0.00426 1.96292 D60 -0.14783 -0.00025 -0.01600 -0.00853 -0.02452 -0.17236 D61 -2.11206 -0.00060 -0.01780 -0.01551 -0.03317 -2.14524 D62 0.15829 0.00008 0.00900 0.00798 0.01704 0.17533 D63 2.31803 -0.00032 -0.00420 -0.00546 -0.00923 2.30880 D64 -1.95452 -0.00041 0.00025 -0.00648 -0.00615 -1.96068 D65 2.26379 0.00072 0.02366 0.02277 0.04635 2.31014 D66 -1.85965 0.00032 0.01045 0.00934 0.02008 -1.83958 D67 0.15098 0.00023 0.01490 0.00832 0.02316 0.17413 D68 -2.05474 0.00104 0.02564 0.02945 0.05488 -1.99986 D69 0.10500 0.00063 0.01244 0.01602 0.02860 0.13360 D70 2.11563 0.00055 0.01688 0.01499 0.03168 2.14732 D71 -0.21079 -0.00018 -0.01397 -0.00710 -0.02128 -0.23207 D72 1.94574 0.00002 -0.01119 -0.00539 -0.01668 1.92906 D73 -2.37133 0.00011 -0.00512 -0.00534 -0.01068 -2.38201 D74 -2.31617 -0.00091 -0.02794 -0.02347 -0.05147 -2.36764 D75 -0.15964 -0.00071 -0.02515 -0.02176 -0.04688 -0.20652 D76 1.80648 -0.00062 -0.01908 -0.02171 -0.04087 1.76561 D77 2.00573 -0.00125 -0.03185 -0.02936 -0.06122 1.94451 D78 -2.12093 -0.00105 -0.02907 -0.02765 -0.05662 -2.17755 D79 -0.15481 -0.00096 -0.02299 -0.02760 -0.05062 -0.20543 D80 -2.54380 0.00069 0.04074 -0.00307 0.03885 -2.50495 D81 0.40187 0.00006 0.01682 -0.00372 0.01384 0.41571 D82 1.57193 0.00177 0.05974 0.01778 0.07810 1.65003 D83 -1.76560 0.00114 0.03582 0.01712 0.05310 -1.71250 D84 -0.44033 0.00134 0.06108 0.00786 0.06942 -0.37091 D85 2.50533 0.00071 0.03716 0.00721 0.04442 2.54975 D86 -0.00423 -0.00008 -0.00006 0.00109 0.00084 -0.00339 D87 2.12964 -0.00047 -0.04371 -0.00973 -0.05281 2.07683 D88 -1.92368 -0.00087 -0.03085 -0.01012 -0.04118 -1.96486 D89 -3.01835 0.00012 0.01443 0.00033 0.01435 -3.00400 D90 -0.88448 -0.00028 -0.02922 -0.01050 -0.03930 -0.92378 D91 1.34538 -0.00067 -0.01636 -0.01088 -0.02767 1.31772 D92 2.43607 0.00077 -0.00308 0.01012 0.00892 2.44499 D93 -1.75878 0.00125 0.00491 0.02855 0.03491 -1.72386 D94 0.26069 0.00104 0.00402 0.02845 0.03368 0.29437 D95 0.73315 0.00093 0.02609 0.01266 0.03820 0.77135 D96 2.82149 0.00140 0.03408 0.03109 0.06419 2.88568 D97 -1.44222 0.00120 0.03319 0.03099 0.06296 -1.37926 D98 -1.50687 0.00020 0.00063 0.00460 0.00633 -1.50054 D99 0.58147 0.00068 0.00862 0.02303 0.03232 0.61379 D100 2.60094 0.00047 0.00773 0.02294 0.03109 2.63202 D101 -0.27210 0.00048 -0.00593 -0.00064 -0.00641 -0.27851 D102 -2.42867 0.00021 -0.01485 0.00069 -0.01428 -2.44295 D103 1.89597 -0.00047 -0.01708 -0.00850 -0.02569 1.87029 D104 -2.37735 0.00006 -0.02112 -0.01043 -0.03121 -2.40856 D105 1.74926 -0.00020 -0.03005 -0.00910 -0.03908 1.71018 D106 -0.20928 -0.00088 -0.03228 -0.01829 -0.05049 -0.25976 D107 1.91252 -0.00043 -0.02054 -0.02023 -0.04040 1.87212 D108 -0.24405 -0.00070 -0.02947 -0.01890 -0.04827 -0.29232 D109 -2.20259 -0.00138 -0.03170 -0.02809 -0.05967 -2.26226 Item Value Threshold Converged? Maximum Force 0.009506 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.226290 0.001800 NO RMS Displacement 0.053164 0.001200 NO Predicted change in Energy=-2.165282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.882643 -0.351490 -0.545505 2 6 0 -2.636018 -1.022863 0.075458 3 6 0 -1.920813 -0.147850 1.085106 4 6 0 -1.804559 1.280587 0.545359 5 6 0 -2.930345 2.071724 0.042449 6 6 0 -4.095751 1.174629 -0.428527 7 1 0 -3.900218 -0.616524 -1.622794 8 1 0 -2.958713 -1.970939 0.558507 9 1 0 -3.289931 2.764470 0.830620 10 1 0 -4.414228 1.541291 -1.429104 11 6 0 1.864142 1.236834 -0.326186 12 6 0 0.668060 2.110306 0.111654 13 6 0 -0.459540 1.295481 0.572271 14 6 0 -0.330925 -0.130514 1.111280 15 6 0 0.429377 -0.988555 0.118771 16 6 0 1.680884 -0.291471 -0.462235 17 1 0 2.209575 1.617247 -1.312561 18 1 0 0.989684 2.803682 0.915222 19 1 0 0.753628 -1.932711 0.607980 20 1 0 1.732846 -0.545695 -1.540898 21 1 0 -1.931172 -1.322292 -0.725296 22 1 0 -4.775770 -0.842533 -0.108763 23 1 0 -4.963466 1.353597 0.232555 24 1 0 -2.594154 2.723451 -0.794320 25 1 0 0.347862 2.761788 -0.731706 26 1 0 2.705785 1.424692 0.365292 27 1 0 2.569952 -0.771422 -0.005067 28 1 0 -0.244684 -1.296761 -0.704507 29 1 0 0.065739 -0.217828 2.127568 30 1 0 -2.345390 -0.233600 2.089596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546096 0.000000 3 C 2.559129 1.515439 0.000000 4 C 2.858687 2.493595 1.531429 0.000000 5 C 2.669181 3.108728 2.651943 1.464996 0.000000 6 C 1.545359 2.685851 2.961484 2.491835 1.544270 7 H 1.109551 2.155777 3.386801 3.562542 3.307623 8 H 2.166819 1.111897 2.162914 3.450315 4.075568 9 H 3.457489 3.916856 3.228135 2.118871 1.109239 10 H 2.155446 3.464192 3.923209 3.282810 2.156092 11 C 5.966273 5.051632 4.270243 3.771056 4.880578 12 C 5.215477 4.553569 3.570594 2.643932 3.599277 13 C 3.959744 3.218478 2.116961 1.345371 2.643510 14 C 3.925362 2.680049 1.590197 2.117326 3.570607 15 C 4.409154 3.065893 2.676562 3.212702 4.545203 16 C 5.564474 4.411314 3.922641 3.954102 5.206039 17 H 6.448211 5.690039 5.091609 4.436042 5.334921 18 H 5.985683 5.337918 4.148662 3.203811 4.082172 19 H 5.032475 3.549803 3.250540 4.107740 5.470557 20 H 5.706333 4.682655 4.517012 4.494552 5.577026 21 H 2.187012 1.108004 2.158003 2.899237 3.620377 22 H 1.108848 2.155226 3.171544 3.709935 3.452732 23 H 2.163534 3.330055 3.498418 3.175197 2.164585 24 H 3.343258 3.846185 3.497142 2.121334 1.112634 25 H 5.255886 4.886577 4.112625 2.908223 3.438335 26 H 6.884168 5.882974 4.939274 4.516236 5.682328 27 H 6.488790 5.212660 4.663077 4.863132 6.191850 28 H 3.762123 2.530186 2.707789 3.261609 4.372346 29 H 4.770000 3.486936 2.244551 2.871697 4.308862 30 H 3.052999 2.182694 1.093900 2.229334 3.138074 6 7 8 9 10 6 C 0.000000 7 H 2.161651 0.000000 8 H 3.487361 2.734766 0.000000 9 H 2.182290 4.221707 4.754771 0.000000 10 H 1.112216 2.226632 4.290091 2.804739 0.000000 11 C 5.961096 6.192251 5.859387 5.498758 6.381775 12 C 4.884791 5.595809 5.478113 4.075602 5.341101 13 C 3.773359 4.506922 4.112853 3.199342 4.439086 14 C 4.271804 4.522302 3.255456 4.149146 5.091350 15 C 5.045363 4.681544 3.554940 5.331527 5.679485 16 C 5.959874 5.709751 5.038689 5.976559 6.437720 17 H 6.382363 6.512722 6.564082 6.012812 6.625263 18 H 5.506462 6.484634 6.205972 4.280631 6.024264 19 H 5.852041 5.326067 3.712868 6.201891 6.551728 20 H 6.178140 5.634104 5.333811 6.466032 6.492651 21 H 3.317844 2.276127 1.767692 4.579162 3.854999 22 H 2.152584 1.763508 2.240591 4.012559 2.748933 23 H 1.105436 2.907610 3.895873 2.269132 1.760114 24 H 2.188024 3.680707 4.899015 1.768111 2.261221 25 H 4.728285 5.500292 5.915808 3.959091 4.965226 26 H 6.852268 7.194326 6.607131 6.161181 7.343571 27 H 6.956869 6.671142 5.685296 6.894863 7.493683 28 H 4.584174 3.830001 3.068497 5.303182 5.095555 29 H 5.078440 5.472932 3.831796 4.672975 5.984523 30 H 3.374584 4.043014 2.395568 3.386090 4.451020 11 12 13 14 15 11 C 0.000000 12 C 1.544432 0.000000 13 C 2.492019 1.465466 0.000000 14 C 2.958761 2.649245 1.529880 0.000000 15 C 2.684938 3.108048 2.492520 1.516367 0.000000 16 C 1.545253 2.669025 2.858327 2.559147 1.545887 17 H 1.112193 2.155867 3.283336 3.922221 3.465259 18 H 2.181922 1.109024 2.119560 3.223655 3.915270 19 H 3.485960 4.074267 3.448808 2.162749 1.111708 20 H 2.161058 3.304397 3.558366 3.386085 2.156306 21 H 4.594869 4.386254 3.271409 2.711851 2.529036 22 H 6.961284 6.197026 4.864644 4.663917 5.212164 23 H 6.851428 5.683424 4.517094 4.943195 5.880594 24 H 4.722879 3.440752 2.909167 4.110795 4.873856 25 H 2.188387 1.112749 2.121864 3.496106 3.846431 26 H 1.105349 2.164884 3.174715 3.492388 3.326645 27 H 2.152760 3.454732 3.712577 3.173654 2.155120 28 H 3.318037 3.620404 2.897592 2.159780 1.107761 29 H 3.372121 3.137978 2.232704 1.094444 2.182090 30 H 5.071325 4.299655 2.863004 2.241828 3.486178 16 17 18 19 20 16 C 0.000000 17 H 2.155405 0.000000 18 H 3.457617 2.803351 0.000000 19 H 2.167679 4.290741 4.752214 0.000000 20 H 1.109434 2.226595 4.219377 2.738678 0.000000 21 H 3.765467 5.111903 5.314730 3.059149 3.833188 22 H 6.489761 7.502979 6.898108 5.681237 6.670922 23 H 6.880144 7.342303 6.165126 6.604993 7.182830 24 H 5.241755 4.956619 3.971507 5.903723 5.474269 25 H 3.342447 2.261270 1.768067 4.898747 3.675924 26 H 2.163432 1.760254 2.269150 3.891268 2.909054 27 H 1.108962 2.746844 4.015663 2.241305 1.763654 28 H 2.185661 3.858051 4.578298 1.767394 2.274703 29 H 3.053063 4.449496 3.384225 2.392313 4.042818 30 H 4.767187 5.978964 4.661218 3.832241 5.468994 21 22 23 24 25 21 H 0.000000 22 H 2.949919 0.000000 23 H 4.156041 2.230408 0.000000 24 H 4.100286 4.236235 2.923117 0.000000 25 H 4.676937 6.295299 5.578800 2.942932 0.000000 26 H 5.498789 7.831904 7.670730 5.578605 2.924215 27 H 4.591547 7.346798 7.831000 6.285304 4.236657 28 H 1.686809 4.592601 5.492667 4.657272 4.101666 29 H 3.653262 5.369511 5.599407 4.925808 4.139221 30 H 3.046382 3.333217 3.580799 4.137996 4.917895 26 27 28 29 30 26 H 0.000000 27 H 2.231263 0.000000 28 H 4.154039 2.947434 0.000000 29 H 3.573980 3.335518 3.046490 0.000000 30 H 5.589054 5.370051 3.653804 2.411479 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 -2.785381 -0.793567 -0.641374 2 6 0 -1.536377 -1.500302 -0.066111 3 6 0 -0.794663 -0.670044 0.962035 4 6 0 -0.671103 0.775601 0.472014 5 6 0 -1.795977 1.596454 0.016963 6 6 0 -2.979145 0.729546 -0.466103 7 1 0 -2.823784 -1.019358 -1.727030 8 1 0 -1.861808 -2.461656 0.387993 9 1 0 -2.134573 2.264147 0.835467 10 1 0 -3.309932 1.135479 -1.447338 11 6 0 2.981947 0.723784 -0.462548 12 6 0 1.803287 1.593731 0.026555 13 6 0 0.674260 0.775018 0.476661 14 6 0 0.795534 -0.670798 0.961884 15 6 0 1.529506 -1.500617 -0.073517 16 6 0 2.779086 -0.796553 -0.650241 17 1 0 3.315327 1.135792 -1.440342 18 1 0 2.146025 2.254158 0.848930 19 1 0 1.851038 -2.465247 0.375927 20 1 0 2.810305 -1.012241 -1.738058 21 1 0 -0.848323 -1.778225 -0.888919 22 1 0 -3.676694 -1.290394 -0.207476 23 1 0 -3.833716 0.893888 0.215577 24 1 0 -1.466275 2.274284 -0.801448 25 1 0 1.476620 2.278628 -0.787334 26 1 0 3.836994 0.877492 0.220874 27 1 0 3.670072 -1.302239 -0.225717 28 1 0 0.838459 -1.771637 -0.895792 29 1 0 1.207932 -0.798991 1.967519 30 1 0 -1.203518 -0.787397 1.969846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7789871 0.6786081 0.5631648 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 416.3147444674 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009290 0.000022 -0.000134 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.236189179377E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.001209192 -0.000708974 0.000072094 2 6 -0.007015624 -0.002129904 0.002993642 3 6 0.002925111 0.002323933 -0.002852071 4 6 0.001510524 -0.000295731 0.000806889 5 6 0.000222655 -0.000527998 -0.001713589 6 6 0.000670726 0.000173624 -0.002716941 7 1 0.000459257 0.000322091 0.000468579 8 1 0.001777443 0.001210735 -0.001030463 9 1 -0.000500758 0.000488199 0.000527211 10 1 -0.000100383 -0.000424618 0.001305977 11 6 -0.000632813 0.000280301 -0.002709184 12 6 -0.000352627 -0.000512053 -0.001814895 13 6 -0.001023628 0.000217900 0.000148590 14 6 -0.003025913 0.000698458 -0.002992905 15 6 0.007107574 -0.001719066 0.003380247 16 6 -0.001041716 -0.000720105 0.000086233 17 1 0.000112904 -0.000444231 0.001300940 18 1 0.000435551 0.000527620 0.000619706 19 1 -0.001659445 0.001144672 -0.001104727 20 1 -0.000517853 0.000224234 0.000425856 21 1 0.000702791 0.000650953 -0.002373590 22 1 -0.000374813 0.000371374 -0.000027521 23 1 0.000135147 -0.000373217 0.001772673 24 1 -0.000393226 -0.000764763 0.000609245 25 1 0.000417956 -0.000822581 0.000675245 26 1 -0.000182862 -0.000360288 0.001791981 27 1 0.000352909 0.000412960 -0.000069294 28 1 -0.000838345 0.000627376 -0.002339409 29 1 0.002169724 0.000279823 0.002259124 30 1 -0.002549457 -0.000150724 0.002500355 ------------------------------------------------------------------- Cartesian Forces: Max 0.007107574 RMS 0.001704675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003297326 RMS 0.000728319 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.40D-03 DEPred=-2.17D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 4.1692D+00 1.2806D+00 Trust test= 1.11D+00 RLast= 4.27D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.01607 0.01871 0.02163 0.02168 Eigenvalues --- 0.02208 0.02211 0.02865 0.03217 0.03343 Eigenvalues --- 0.03648 0.03722 0.03916 0.04504 0.04526 Eigenvalues --- 0.04737 0.05189 0.05206 0.05967 0.06008 Eigenvalues --- 0.06011 0.06120 0.06318 0.06347 0.06740 Eigenvalues --- 0.06861 0.06867 0.06994 0.07934 0.08363 Eigenvalues --- 0.08658 0.09352 0.09390 0.09979 0.10027 Eigenvalues --- 0.10112 0.10206 0.10271 0.10337 0.10407 Eigenvalues --- 0.10425 0.10698 0.11600 0.12681 0.13031 Eigenvalues --- 0.13331 0.13336 0.17620 0.18287 0.21107 Eigenvalues --- 0.21873 0.21889 0.29603 0.33199 0.33812 Eigenvalues --- 0.37149 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37237 Eigenvalues --- 0.37312 0.37626 0.40643 0.41997 0.42197 Eigenvalues --- 0.43046 0.44119 0.46055 0.46359 0.46450 Eigenvalues --- 0.46463 0.46494 0.51926 0.64640 RFO step: Lambda=-1.23830525D-03 EMin= 1.35453413D-02 Quartic linear search produced a step of 0.09375. Iteration 1 RMS(Cart)= 0.03622237 RMS(Int)= 0.00049256 Iteration 2 RMS(Cart)= 0.00074316 RMS(Int)= 0.00008160 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92170 -0.00209 -0.00014 -0.00608 -0.00624 2.91546 R2 2.92031 -0.00123 0.00045 -0.00058 -0.00020 2.92011 R3 2.09675 -0.00054 -0.00046 -0.00271 -0.00317 2.09358 R4 2.09542 0.00013 -0.00003 -0.00002 -0.00004 2.09537 R5 2.86376 0.00218 0.00143 0.00860 0.01006 2.87382 R6 2.10118 -0.00200 -0.00037 -0.00629 -0.00666 2.09452 R7 2.09382 0.00199 0.00059 0.00667 0.00726 2.10109 R8 2.89398 -0.00058 -0.00016 -0.00562 -0.00570 2.88828 R9 3.00504 0.00163 -0.00200 -0.00549 -0.00730 2.99774 R10 2.06717 0.00330 -0.00163 0.00790 0.00626 2.07344 R11 2.76844 0.00022 0.00002 0.00023 0.00028 2.76872 R12 2.54238 -0.00031 -0.00138 0.00464 0.00308 2.54546 R13 2.91825 -0.00065 0.00053 0.00104 0.00150 2.91975 R14 2.09616 0.00084 0.00042 0.00268 0.00310 2.09926 R15 2.10257 -0.00102 -0.00035 -0.00419 -0.00454 2.09803 R16 2.10178 -0.00129 -0.00060 -0.00524 -0.00585 2.09593 R17 2.08897 0.00089 0.00014 0.00266 0.00280 2.09178 R18 2.91855 -0.00065 0.00047 0.00052 0.00094 2.91949 R19 2.92010 -0.00111 0.00041 -0.00068 -0.00035 2.91975 R20 2.10174 -0.00127 -0.00060 -0.00520 -0.00581 2.09593 R21 2.08881 0.00092 0.00017 0.00279 0.00296 2.09177 R22 2.76933 0.00002 0.00012 0.00012 0.00028 2.76961 R23 2.09575 0.00091 0.00047 0.00297 0.00344 2.09919 R24 2.10279 -0.00111 -0.00045 -0.00460 -0.00505 2.09774 R25 2.89105 -0.00024 0.00024 -0.00295 -0.00263 2.88842 R26 2.86552 0.00198 0.00156 0.00704 0.00863 2.87415 R27 2.06820 0.00286 -0.00157 0.00649 0.00492 2.07312 R28 2.92130 -0.00195 -0.00011 -0.00581 -0.00596 2.91534 R29 2.10082 -0.00194 -0.00034 -0.00630 -0.00664 2.09418 R30 2.09337 0.00207 0.00071 0.00706 0.00776 2.10113 R31 2.09653 -0.00049 -0.00040 -0.00248 -0.00288 2.09365 R32 2.09563 0.00008 -0.00001 -0.00015 -0.00015 2.09548 A1 2.10554 -0.00028 -0.00120 -0.00692 -0.00808 2.09746 A2 1.87444 0.00010 0.00041 0.00103 0.00139 1.87584 A3 1.87439 0.00031 0.00060 0.00434 0.00491 1.87930 A4 1.88305 0.00009 0.00101 0.00153 0.00254 1.88559 A5 1.87176 -0.00027 -0.00116 -0.00262 -0.00380 1.86796 A6 1.83784 0.00010 0.00057 0.00410 0.00467 1.84251 A7 1.97946 0.00024 -0.00046 -0.00054 -0.00091 1.97856 A8 1.88676 0.00039 0.00136 0.01030 0.01158 1.89834 A9 1.91773 -0.00067 -0.00016 -0.01025 -0.01049 1.90723 A10 1.91756 -0.00024 0.00107 0.00276 0.00375 1.92132 A11 1.91485 0.00017 -0.00194 -0.00341 -0.00547 1.90938 A12 1.84228 0.00010 0.00028 0.00149 0.00185 1.84413 A13 1.91727 0.00033 -0.00041 0.01362 0.01306 1.93033 A14 2.08187 0.00139 -0.00486 0.02289 0.01778 2.09965 A15 1.96421 -0.00128 -0.00144 -0.02911 -0.03042 1.93379 A16 1.49044 -0.00036 0.00040 0.00275 0.00309 1.49354 A17 2.01111 0.00023 0.00394 0.00255 0.00642 2.01753 A18 1.95389 0.00003 0.00339 -0.00225 0.00107 1.95497 A19 2.17288 -0.00120 -0.00197 -0.01356 -0.01548 2.15741 A20 1.65005 0.00049 -0.00030 -0.00190 -0.00214 1.64791 A21 2.44830 0.00075 0.00202 0.01707 0.01891 2.46721 A22 1.95079 0.00060 0.00026 0.00834 0.00859 1.95938 A23 1.92032 -0.00017 -0.00035 -0.00655 -0.00699 1.91334 A24 1.92016 0.00001 0.00052 0.00299 0.00341 1.92357 A25 1.91225 -0.00069 -0.00267 -0.01391 -0.01655 1.89571 A26 1.91658 0.00004 0.00164 0.00602 0.00754 1.92412 A27 1.84057 0.00017 0.00065 0.00265 0.00337 1.84394 A28 2.08599 0.00066 0.00034 0.00465 0.00488 2.09087 A29 1.87230 -0.00012 0.00107 0.00306 0.00404 1.87633 A30 1.88957 -0.00042 -0.00146 -0.00808 -0.00954 1.88003 A31 1.87439 0.00002 0.00119 0.00464 0.00581 1.88020 A32 1.89224 -0.00052 -0.00184 -0.01046 -0.01235 1.87989 A33 1.83367 0.00038 0.00094 0.00722 0.00823 1.84190 A34 2.08573 0.00064 0.00026 0.00405 0.00419 2.08991 A35 1.87393 0.00003 0.00127 0.00531 0.00656 1.88049 A36 1.89254 -0.00051 -0.00185 -0.01072 -0.01262 1.87992 A37 1.87239 -0.00012 0.00110 0.00337 0.00438 1.87676 A38 1.88964 -0.00041 -0.00142 -0.00793 -0.00937 1.88027 A39 1.83401 0.00037 0.00090 0.00700 0.00796 1.84197 A40 1.95039 0.00058 0.00030 0.00813 0.00845 1.95883 A41 1.91178 -0.00069 -0.00271 -0.01419 -0.01688 1.89490 A42 1.91676 0.00008 0.00178 0.00690 0.00854 1.92530 A43 1.92094 -0.00020 -0.00057 -0.00743 -0.00810 1.91284 A44 1.92020 0.00002 0.00060 0.00343 0.00391 1.92412 A45 1.84062 0.00017 0.00066 0.00271 0.00345 1.84407 A46 2.44825 0.00090 0.00145 0.01472 0.01599 2.46424 A47 1.65166 0.00020 0.00009 -0.00137 -0.00123 1.65043 A48 2.17040 -0.00104 -0.00179 -0.01117 -0.01292 2.15749 A49 1.49102 -0.00034 -0.00019 0.00053 0.00028 1.49131 A50 2.07643 0.00159 -0.00453 0.02693 0.02219 2.09862 A51 1.95711 -0.00011 0.00339 -0.00314 0.00029 1.95741 A52 1.91662 0.00026 -0.00084 0.01188 0.01085 1.92748 A53 2.01750 0.00009 0.00302 -0.00404 -0.00111 2.01639 A54 1.96159 -0.00118 -0.00048 -0.02433 -0.02469 1.93690 A55 1.97878 0.00030 -0.00014 0.00136 0.00133 1.98011 A56 1.91642 -0.00021 0.00117 0.00277 0.00381 1.92024 A57 1.91642 0.00005 -0.00207 -0.00548 -0.00765 1.90876 A58 1.88833 0.00034 0.00133 0.00986 0.01110 1.89944 A59 1.91639 -0.00061 -0.00047 -0.01003 -0.01061 1.90578 A60 1.84235 0.00011 0.00032 0.00180 0.00221 1.84456 A61 2.10471 -0.00028 -0.00120 -0.00634 -0.00751 2.09720 A62 1.88250 0.00012 0.00097 0.00190 0.00285 1.88535 A63 1.87200 -0.00026 -0.00107 -0.00275 -0.00382 1.86818 A64 1.87549 0.00006 0.00033 0.00016 0.00046 1.87595 A65 1.87438 0.00032 0.00067 0.00452 0.00515 1.87954 A66 1.83806 0.00009 0.00053 0.00385 0.00438 1.84244 D1 0.28329 -0.00019 0.00058 -0.00203 -0.00146 0.28183 D2 2.41412 -0.00006 0.00260 0.00850 0.01112 2.42524 D3 -1.86681 -0.00008 0.00358 0.01052 0.01406 -1.85274 D4 2.44817 -0.00019 0.00145 -0.00433 -0.00290 2.44528 D5 -1.70418 -0.00006 0.00346 0.00620 0.00969 -1.69449 D6 0.29808 -0.00008 0.00445 0.00823 0.01263 0.31071 D7 -1.86582 0.00012 0.00257 0.00291 0.00549 -1.86033 D8 0.26502 0.00025 0.00459 0.01344 0.01807 0.28309 D9 2.26728 0.00023 0.00558 0.01547 0.02101 2.28828 D10 0.22518 -0.00008 0.00193 0.00268 0.00456 0.22974 D11 2.36149 0.00032 0.00469 0.01502 0.01967 2.38116 D12 -1.95113 0.00050 0.00562 0.02102 0.02657 -1.92456 D13 -1.93563 -0.00009 0.00135 0.00526 0.00658 -1.92905 D14 0.20068 0.00031 0.00411 0.01760 0.02170 0.22238 D15 2.17124 0.00049 0.00504 0.02359 0.02860 2.19984 D16 2.37554 -0.00011 0.00076 0.00107 0.00183 2.37738 D17 -1.77133 0.00029 0.00351 0.01341 0.01695 -1.75439 D18 0.19923 0.00047 0.00444 0.01941 0.02385 0.22308 D19 -0.76887 0.00000 -0.00374 -0.00250 -0.00610 -0.77497 D20 -2.44447 -0.00035 -0.00187 -0.02373 -0.02576 -2.47023 D21 1.49705 -0.00045 0.00009 -0.01134 -0.01131 1.48574 D22 -2.88247 -0.00049 -0.00593 -0.01738 -0.02317 -2.90564 D23 1.72511 -0.00084 -0.00406 -0.03860 -0.04283 1.68228 D24 -0.61655 -0.00094 -0.00211 -0.02621 -0.02838 -0.64493 D25 1.38280 -0.00057 -0.00579 -0.01880 -0.02439 1.35841 D26 -0.29280 -0.00092 -0.00391 -0.04002 -0.04405 -0.33685 D27 -2.63446 -0.00102 -0.00196 -0.02763 -0.02960 -2.66407 D28 0.91631 -0.00102 0.00386 -0.01478 -0.01094 0.90537 D29 -2.08929 -0.00142 0.00518 -0.02591 -0.02069 -2.10997 D30 3.00221 0.00038 -0.00124 0.01223 0.01091 3.01312 D31 -0.00339 -0.00003 0.00008 0.00110 0.00117 -0.00222 D32 -1.32405 0.00027 0.00298 0.01131 0.01429 -1.30976 D33 1.95354 -0.00014 0.00430 0.00018 0.00455 1.95809 D34 1.92647 0.00037 -0.00096 0.01907 0.01829 1.94476 D35 0.00404 0.00007 0.00076 0.00195 0.00272 0.00675 D36 -2.33551 0.00031 0.00252 0.01457 0.01723 -2.31828 D37 0.00298 0.00003 -0.00007 -0.00096 -0.00102 0.00195 D38 -1.91946 -0.00027 0.00164 -0.01808 -0.01659 -1.93605 D39 2.02418 -0.00003 0.00341 -0.00546 -0.00208 2.02210 D40 -2.01073 -0.00008 -0.00473 -0.00462 -0.00936 -2.02009 D41 2.35003 -0.00038 -0.00301 -0.02174 -0.02493 2.32509 D42 0.01048 -0.00014 -0.00125 -0.00912 -0.01042 0.00006 D43 -0.41070 0.00048 -0.00127 0.01906 0.01772 -0.39298 D44 1.71795 -0.00011 -0.00476 0.00245 -0.00238 1.71557 D45 -2.54475 0.00000 -0.00387 0.00359 -0.00039 -2.54514 D46 2.51780 0.00094 -0.00381 0.03218 0.02837 2.54617 D47 -1.63674 0.00034 -0.00731 0.01556 0.00827 -1.62847 D48 0.38375 0.00046 -0.00642 0.01670 0.01027 0.39402 D49 2.96259 0.00028 -0.00222 0.01194 0.00992 2.97251 D50 0.00352 0.00004 -0.00008 -0.00115 -0.00122 0.00230 D51 -0.00325 0.00006 0.00008 0.00281 0.00292 -0.00033 D52 -2.96233 -0.00019 0.00222 -0.01028 -0.00822 -2.97055 D53 -0.17317 -0.00010 -0.00155 -0.00998 -0.01162 -0.18479 D54 -2.30845 -0.00044 -0.00425 -0.02155 -0.02589 -2.33434 D55 2.00186 -0.00064 -0.00506 -0.02718 -0.03228 1.96958 D56 -2.30645 0.00019 0.00063 0.00242 0.00298 -2.30347 D57 1.84146 -0.00015 -0.00207 -0.00916 -0.01129 1.83017 D58 -0.13142 -0.00035 -0.00288 -0.01478 -0.01768 -0.14910 D59 1.96292 0.00035 0.00040 0.00372 0.00413 1.96705 D60 -0.17236 0.00002 -0.00230 -0.00785 -0.01014 -0.18249 D61 -2.14524 -0.00019 -0.00311 -0.01348 -0.01653 -2.16177 D62 0.17533 0.00011 0.00160 0.00989 0.01159 0.18692 D63 2.30880 -0.00022 -0.00087 -0.00395 -0.00473 2.30407 D64 -1.96068 -0.00036 -0.00058 -0.00485 -0.00544 -1.96611 D65 2.31014 0.00045 0.00435 0.02202 0.02645 2.33659 D66 -1.83958 0.00011 0.00188 0.00818 0.01013 -1.82945 D67 0.17413 -0.00002 0.00217 0.00728 0.00943 0.18356 D68 -1.99986 0.00064 0.00515 0.02759 0.03278 -1.96708 D69 0.13360 0.00031 0.00268 0.01376 0.01646 0.15007 D70 2.14732 0.00017 0.00297 0.01286 0.01576 2.16307 D71 -0.23207 0.00008 -0.00199 -0.00258 -0.00453 -0.23660 D72 1.92906 0.00005 -0.00156 -0.00556 -0.00713 1.92193 D73 -2.38201 0.00008 -0.00100 -0.00155 -0.00257 -2.38458 D74 -2.36764 -0.00033 -0.00483 -0.01566 -0.02045 -2.38809 D75 -0.20652 -0.00036 -0.00439 -0.01864 -0.02304 -0.22956 D76 1.76561 -0.00033 -0.00383 -0.01462 -0.01848 1.74713 D77 1.94451 -0.00050 -0.00574 -0.02161 -0.02729 1.91722 D78 -2.17755 -0.00054 -0.00531 -0.02460 -0.02988 -2.20743 D79 -0.20543 -0.00050 -0.00475 -0.02058 -0.02532 -0.23075 D80 -2.50495 -0.00101 0.00364 -0.03758 -0.03394 -2.53889 D81 0.41571 -0.00055 0.00130 -0.01996 -0.01859 0.39712 D82 1.65003 -0.00039 0.00732 -0.01985 -0.01255 1.63748 D83 -1.71250 0.00007 0.00498 -0.00223 0.00280 -1.70970 D84 -0.37091 -0.00050 0.00651 -0.02082 -0.01428 -0.38519 D85 2.54975 -0.00004 0.00416 -0.00320 0.00107 2.55082 D86 -0.00339 -0.00003 0.00008 0.00111 0.00117 -0.00222 D87 2.07683 0.00157 -0.00495 0.03138 0.02635 2.10318 D88 -1.96486 0.00024 -0.00386 0.00480 0.00083 -1.96403 D89 -3.00400 -0.00047 0.00135 -0.01256 -0.01111 -3.01511 D90 -0.92378 0.00113 -0.00368 0.01771 0.01407 -0.90971 D91 1.31772 -0.00020 -0.00259 -0.00886 -0.01145 1.30627 D92 2.44499 0.00027 0.00084 0.01852 0.01956 2.46455 D93 -1.72386 0.00076 0.00327 0.03412 0.03761 -1.68626 D94 0.29437 0.00081 0.00316 0.03474 0.03805 0.33243 D95 0.77135 -0.00014 0.00358 -0.00046 0.00297 0.77433 D96 2.88568 0.00035 0.00602 0.01513 0.02102 2.90670 D97 -1.37926 0.00040 0.00590 0.01575 0.02147 -1.35780 D98 -1.50054 0.00048 0.00059 0.01493 0.01549 -1.48505 D99 0.61379 0.00098 0.00303 0.03053 0.03354 0.64733 D100 2.63202 0.00103 0.00291 0.03115 0.03399 2.66601 D101 -0.27851 0.00019 -0.00060 0.00246 0.00183 -0.27668 D102 -2.44295 0.00018 -0.00134 0.00459 0.00325 -2.43970 D103 1.87029 -0.00010 -0.00241 -0.00206 -0.00448 1.86581 D104 -2.40856 0.00000 -0.00293 -0.00902 -0.01200 -2.42056 D105 1.71018 0.00000 -0.00366 -0.00688 -0.01058 1.69959 D106 -0.25976 -0.00028 -0.00473 -0.01354 -0.01831 -0.27808 D107 1.87212 0.00000 -0.00379 -0.01125 -0.01502 1.85710 D108 -0.29232 0.00000 -0.00453 -0.00912 -0.01360 -0.30593 D109 -2.26226 -0.00028 -0.00559 -0.01577 -0.02133 -2.28360 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.145992 0.001800 NO RMS Displacement 0.035897 0.001200 NO Predicted change in Energy=-6.756241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.924164 -0.357732 -0.527789 2 6 0 -2.661901 -1.021099 0.061153 3 6 0 -1.919111 -0.134030 1.048114 4 6 0 -1.804671 1.291635 0.509207 5 6 0 -2.947505 2.069237 0.023496 6 6 0 -4.127397 1.169320 -0.406883 7 1 0 -3.970786 -0.626020 -1.601676 8 1 0 -2.953791 -1.972375 0.549378 9 1 0 -3.298503 2.755871 0.823114 10 1 0 -4.491484 1.536167 -1.388215 11 6 0 1.895200 1.231769 -0.305064 12 6 0 0.685154 2.106963 0.090702 13 6 0 -0.457978 1.304500 0.534912 14 6 0 -0.333068 -0.119909 1.075028 15 6 0 0.457237 -0.987356 0.107455 16 6 0 1.722880 -0.297508 -0.442346 17 1 0 2.285860 1.611988 -1.270965 18 1 0 0.997143 2.794205 0.905771 19 1 0 0.752070 -1.934681 0.601161 20 1 0 1.803096 -0.556435 -1.516583 21 1 0 -1.976952 -1.306523 -0.766845 22 1 0 -4.806862 -0.840643 -0.061815 23 1 0 -4.959596 1.343322 0.301947 24 1 0 -2.636537 2.723466 -0.817869 25 1 0 0.389391 2.761127 -0.755974 26 1 0 2.699422 1.415496 0.432997 27 1 0 2.601358 -0.768399 0.043613 28 1 0 -0.196769 -1.281999 -0.742084 29 1 0 0.064126 -0.206059 2.094014 30 1 0 -2.346651 -0.227566 2.054265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542795 0.000000 3 C 2.560029 1.520762 0.000000 4 C 2.878893 2.506857 1.528411 0.000000 5 C 2.673567 3.103734 2.638527 1.465145 0.000000 6 C 1.545254 2.676690 2.948265 2.499848 1.545065 7 H 1.107874 2.152735 3.387153 3.581239 3.309486 8 H 2.170020 1.108372 2.167674 3.460614 4.075687 9 H 3.451220 3.905297 3.210121 2.115197 1.110880 10 H 2.156163 3.462319 3.916933 3.298328 2.158927 11 C 6.036648 5.096734 4.271471 3.788887 4.925555 12 C 5.263371 4.581312 3.566635 2.653137 3.633477 13 C 3.988333 3.238848 2.113683 1.347000 2.654075 14 C 3.939740 2.695097 1.586334 2.116182 3.568383 15 C 4.471760 3.119665 2.694445 3.235960 4.576252 16 C 5.648011 4.472516 3.938564 3.984274 5.256518 17 H 6.557173 5.760905 5.109647 4.472593 5.410436 18 H 6.017397 5.353366 4.135137 3.203926 4.106608 19 H 5.062455 3.575113 3.252278 4.117583 5.481962 20 H 5.815385 4.758294 4.539925 4.531575 5.642181 21 H 2.179217 1.111847 2.161517 2.899726 3.600329 22 H 1.108824 2.156048 3.173381 3.726369 3.454257 23 H 2.157352 3.305733 3.461774 3.162147 2.157081 24 H 3.352001 3.846438 3.487388 2.122091 1.110230 25 H 5.327861 4.927810 4.118962 2.928139 3.495877 26 H 6.923824 5.900766 4.910218 4.506440 5.699373 27 H 6.563351 5.269351 4.673979 4.886063 6.232372 28 H 3.846253 2.605789 2.736622 3.282479 4.402663 29 H 4.775281 3.496860 2.243284 2.871777 4.305106 30 H 3.028612 2.168310 1.097215 2.233589 3.124156 6 7 8 9 10 6 C 0.000000 7 H 2.162244 0.000000 8 H 3.487411 2.733859 0.000000 9 H 2.171890 4.215300 4.748691 0.000000 10 H 1.109121 2.234221 4.292859 2.793002 0.000000 11 C 6.023781 6.288272 5.874464 5.529035 6.485029 12 C 4.928227 5.657836 5.485737 4.102077 5.413925 13 C 3.790764 4.542217 4.119127 3.202830 4.474512 14 C 4.272600 4.544654 3.252096 4.138523 5.109068 15 C 5.092609 4.760155 3.577803 5.350655 5.752829 16 C 6.031466 5.819776 5.065565 6.011555 6.547927 17 H 6.486329 6.653095 6.604185 6.072788 6.778782 18 H 5.533916 6.531886 6.201385 4.296612 6.080300 19 H 5.870278 5.373122 3.706414 6.201425 6.595396 20 H 6.275382 5.774928 5.375970 6.517045 6.634546 21 H 3.299058 2.266143 1.769185 4.558236 3.845759 22 H 2.149580 1.765293 2.255714 3.999145 2.740078 23 H 1.106920 2.912015 3.883082 2.241905 1.764361 24 H 2.192474 3.689664 4.901116 1.769767 2.275038 25 H 4.801779 5.585616 5.940273 4.011746 5.071803 26 H 6.882693 7.266316 6.591664 6.158239 7.418929 27 H 7.016683 6.776453 5.706578 6.916390 7.594048 28 H 4.644476 3.925864 3.121804 5.326818 5.177269 29 H 5.070998 5.487713 3.822773 4.657842 5.992900 30 H 3.343590 4.020258 2.382785 3.364914 4.422864 11 12 13 14 15 11 C 0.000000 12 C 1.544929 0.000000 13 C 2.499659 1.465612 0.000000 14 C 2.949045 2.639059 1.528486 0.000000 15 C 2.676271 3.102747 2.504585 1.520936 0.000000 16 C 1.545066 2.672544 2.877082 2.561423 1.542732 17 H 1.109120 2.159027 3.299150 3.919431 3.464173 18 H 2.171136 1.110844 2.115215 3.207829 3.902437 19 H 3.486315 4.074301 3.458453 2.166904 1.108195 20 H 2.161929 3.305578 3.575495 3.386769 2.152795 21 H 4.652926 4.412944 3.289269 2.739143 2.606059 22 H 7.019380 6.234892 4.885746 4.671905 5.268863 23 H 6.882523 5.700085 4.507809 4.913599 5.900167 24 H 4.798413 3.498459 2.930802 4.119928 4.919133 25 H 2.193107 1.110075 2.122777 3.489252 3.847238 26 H 1.106916 2.156981 3.160993 3.459143 3.302585 27 H 2.149630 3.455685 3.727978 3.177296 2.156216 28 H 3.299447 3.599498 2.896365 2.161234 1.111870 29 H 3.343016 3.122340 2.232752 1.097049 2.170571 30 H 5.068470 4.300866 2.867533 2.241654 3.497019 16 17 18 19 20 16 C 0.000000 17 H 2.156324 0.000000 18 H 3.450044 2.792241 0.000000 19 H 2.170648 4.293743 4.745019 0.000000 20 H 1.107909 2.235050 4.212380 2.736614 0.000000 21 H 3.848657 5.190704 5.334684 3.116661 3.926003 22 H 6.563332 7.601589 6.916272 5.704224 6.774118 23 H 6.921111 7.419088 6.160552 6.592264 7.256041 24 H 5.317125 5.066624 4.022384 5.932506 5.563839 25 H 3.351388 2.276474 1.769704 4.901424 3.685554 26 H 2.157369 1.764406 2.241006 3.878678 2.914236 27 H 1.108881 2.737499 4.001121 2.256311 1.765322 28 H 2.178100 3.849458 4.555908 1.769349 2.264013 29 H 3.031987 4.423176 3.359171 2.385374 4.022833 30 H 4.774834 5.991767 4.650924 3.824634 5.484479 21 22 23 24 25 21 H 0.000000 22 H 2.953389 0.000000 23 H 4.130395 2.219314 0.000000 24 H 4.083928 4.240848 2.924959 0.000000 25 H 4.705897 6.360475 5.633917 3.026795 0.000000 26 H 5.542335 7.853617 7.660479 5.634529 2.925854 27 H 4.680527 7.409322 7.854560 6.353803 4.241425 28 H 1.780523 4.680867 5.537764 4.690625 4.085418 29 H 3.682598 5.364402 5.554265 4.935054 4.127036 30 H 3.042940 3.302467 3.516501 4.128168 4.931090 26 27 28 29 30 26 H 0.000000 27 H 2.220503 0.000000 28 H 4.128585 2.951376 0.000000 29 H 3.511866 3.310274 3.044530 0.000000 30 H 5.548965 5.368241 3.681493 2.411201 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 -2.826290 -0.804279 -0.614001 2 6 0 -1.561885 -1.499915 -0.068486 3 6 0 -0.793333 -0.653843 0.934613 4 6 0 -0.672129 0.787640 0.441180 5 6 0 -1.814183 1.592777 0.000594 6 6 0 -3.010766 0.719957 -0.439407 7 1 0 -2.893453 -1.036309 -1.695221 8 1 0 -1.856137 -2.463767 0.392918 9 1 0 -2.144476 2.256134 0.828192 10 1 0 -3.386854 1.122914 -1.401869 11 6 0 3.013013 0.716293 -0.436487 12 6 0 1.819285 1.590432 0.008145 13 6 0 0.674865 0.785625 0.444733 14 6 0 0.792997 -0.657134 0.935406 15 6 0 1.557776 -1.500200 -0.073355 16 6 0 2.821716 -0.805714 -0.621228 17 1 0 3.391926 1.124245 -1.395731 18 1 0 2.152110 2.246984 0.840096 19 1 0 1.850265 -2.466393 0.383829 20 1 0 2.881464 -1.029698 -1.704613 21 1 0 -0.893775 -1.764841 -0.916806 22 1 0 -3.706467 -1.293159 -0.149486 23 1 0 -3.829272 0.879014 0.288618 24 1 0 -1.509904 2.271272 -0.823826 25 1 0 1.516863 2.275355 -0.811422 26 1 0 3.831196 0.867062 0.293656 27 1 0 3.702831 -1.301580 -0.165849 28 1 0 0.886736 -1.759686 -0.921075 29 1 0 1.205879 -0.781157 1.944199 30 1 0 -1.205317 -0.776234 1.944153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8065633 0.6674760 0.5534518 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 415.5693350616 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002631 0.000063 -0.000172 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.229625483531E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 0.000935543 0.000564584 0.000872452 2 6 0.000348239 0.000166146 0.000185993 3 6 -0.000643504 -0.003388298 -0.001719771 4 6 0.002336102 -0.000964843 -0.000355128 5 6 0.000144581 0.000351953 -0.000484577 6 6 0.000699498 -0.000245403 -0.000458743 7 1 0.000156243 0.000103242 -0.000262492 8 1 0.001165170 0.000627559 -0.000397923 9 1 0.000245482 0.001142311 0.000155904 10 1 -0.000204098 0.000020936 0.000451350 11 6 -0.000663191 -0.000226492 -0.000453261 12 6 -0.000250304 0.000211493 -0.000263603 13 6 -0.001950407 -0.000266000 -0.001058709 14 6 0.000579378 -0.002488038 -0.002121652 15 6 -0.000462477 0.000030020 0.000386374 16 6 -0.000892290 0.000510096 0.000843458 17 1 0.000193166 0.000000272 0.000462264 18 1 -0.000307911 0.001208661 0.000168898 19 1 -0.001047350 0.000540894 -0.000454549 20 1 -0.000168476 0.000076144 -0.000257323 21 1 0.000135542 0.000682281 -0.000236355 22 1 -0.000334970 -0.000100339 -0.000243894 23 1 -0.000269002 -0.000077248 0.000845144 24 1 -0.000359290 -0.000630368 -0.000232735 25 1 0.000388279 -0.000669515 -0.000261142 26 1 0.000254573 -0.000080252 0.000855176 27 1 0.000319595 -0.000075958 -0.000249808 28 1 -0.000200130 0.000590722 -0.000217660 29 1 0.001093952 0.001063452 0.002228646 30 1 -0.001241946 0.001321988 0.002273666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388298 RMS 0.000886813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456203 RMS 0.000504069 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -6.56D-04 DEPred=-6.76D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.1692D+00 6.2602D-01 Trust test= 9.72D-01 RLast= 2.09D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00739 0.01611 0.01844 0.02164 0.02167 Eigenvalues --- 0.02195 0.02208 0.02773 0.03297 0.03550 Eigenvalues --- 0.03723 0.03929 0.04403 0.04525 0.04539 Eigenvalues --- 0.05045 0.05165 0.05366 0.05914 0.06016 Eigenvalues --- 0.06023 0.06178 0.06328 0.06382 0.06636 Eigenvalues --- 0.06863 0.06874 0.07477 0.07938 0.08351 Eigenvalues --- 0.08667 0.09356 0.09421 0.10028 0.10076 Eigenvalues --- 0.10185 0.10269 0.10279 0.10327 0.10335 Eigenvalues --- 0.10572 0.10706 0.11824 0.12707 0.13314 Eigenvalues --- 0.13317 0.13506 0.18428 0.18809 0.21227 Eigenvalues --- 0.21867 0.21894 0.29772 0.33207 0.33738 Eigenvalues --- 0.35978 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37313 Eigenvalues --- 0.37428 0.37642 0.40353 0.42177 0.42237 Eigenvalues --- 0.43089 0.44811 0.46062 0.46315 0.46455 Eigenvalues --- 0.46492 0.46568 0.52562 0.64615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.45055978D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04091 -0.04091 Iteration 1 RMS(Cart)= 0.02575154 RMS(Int)= 0.00035989 Iteration 2 RMS(Cart)= 0.00045169 RMS(Int)= 0.00004671 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91546 -0.00050 -0.00026 -0.00380 -0.00406 2.91140 R2 2.92011 -0.00032 -0.00001 -0.00066 -0.00065 2.91945 R3 2.09358 0.00022 -0.00013 -0.00115 -0.00128 2.09230 R4 2.09537 0.00021 0.00000 0.00087 0.00087 2.09625 R5 2.87382 -0.00201 0.00041 0.00137 0.00176 2.87559 R6 2.09452 -0.00102 -0.00027 -0.00680 -0.00707 2.08745 R7 2.10109 0.00008 0.00030 0.00485 0.00515 2.10624 R8 2.88828 0.00030 -0.00023 0.00019 -0.00005 2.88823 R9 2.99774 -0.00108 -0.00030 -0.00439 -0.00463 2.99311 R10 2.07344 0.00246 0.00026 0.00660 0.00685 2.08029 R11 2.76872 0.00003 0.00001 0.00104 0.00105 2.76977 R12 2.54546 -0.00203 0.00013 -0.00984 -0.00978 2.53568 R13 2.91975 -0.00061 0.00006 0.00003 0.00009 2.91984 R14 2.09926 0.00074 0.00013 0.00444 0.00457 2.10383 R15 2.09803 -0.00030 -0.00019 -0.00333 -0.00351 2.09452 R16 2.09593 -0.00033 -0.00024 -0.00425 -0.00449 2.09145 R17 2.09178 0.00073 0.00011 0.00394 0.00406 2.09583 R18 2.91949 -0.00055 0.00004 -0.00001 0.00003 2.91952 R19 2.91975 -0.00027 -0.00001 -0.00047 -0.00048 2.91927 R20 2.09593 -0.00033 -0.00024 -0.00425 -0.00448 2.09145 R21 2.09177 0.00074 0.00012 0.00409 0.00421 2.09598 R22 2.76961 -0.00020 0.00001 0.00043 0.00045 2.77005 R23 2.09919 0.00079 0.00014 0.00477 0.00492 2.10411 R24 2.09774 -0.00030 -0.00021 -0.00371 -0.00392 2.09382 R25 2.88842 0.00049 -0.00011 0.00186 0.00175 2.89017 R26 2.87415 -0.00202 0.00035 0.00163 0.00197 2.87612 R27 2.07312 0.00238 0.00020 0.00589 0.00609 2.07921 R28 2.91534 -0.00047 -0.00024 -0.00353 -0.00377 2.91157 R29 2.09418 -0.00094 -0.00027 -0.00642 -0.00669 2.08750 R30 2.10113 0.00013 0.00032 0.00538 0.00570 2.10683 R31 2.09365 0.00022 -0.00012 -0.00095 -0.00106 2.09258 R32 2.09548 0.00018 -0.00001 0.00075 0.00075 2.09623 A1 2.09746 0.00047 -0.00033 -0.00468 -0.00513 2.09232 A2 1.87584 0.00007 0.00006 0.00173 0.00180 1.87763 A3 1.87930 -0.00022 0.00020 0.00421 0.00445 1.88375 A4 1.88559 -0.00045 0.00010 -0.00086 -0.00069 1.88490 A5 1.86796 0.00005 -0.00016 -0.00158 -0.00172 1.86624 A6 1.84251 0.00003 0.00019 0.00200 0.00216 1.84467 A7 1.97856 -0.00039 -0.00004 -0.00561 -0.00584 1.97271 A8 1.89834 0.00053 0.00047 0.01272 0.01324 1.91159 A9 1.90723 0.00014 -0.00043 -0.00404 -0.00447 1.90277 A10 1.92132 -0.00030 0.00015 0.00076 0.00099 1.92231 A11 1.90938 0.00006 -0.00022 -0.00528 -0.00554 1.90384 A12 1.84413 -0.00002 0.00008 0.00202 0.00208 1.84621 A13 1.93033 -0.00017 0.00053 -0.00914 -0.00881 1.92152 A14 2.09965 -0.00066 0.00073 -0.01519 -0.01450 2.08515 A15 1.93379 0.00085 -0.00124 0.00383 0.00268 1.93647 A16 1.49354 -0.00023 0.00013 -0.00090 -0.00080 1.49273 A17 2.01753 -0.00029 0.00026 0.00541 0.00568 2.02322 A18 1.95497 0.00015 0.00004 0.01437 0.01440 1.96937 A19 2.15741 0.00030 -0.00063 -0.00698 -0.00772 2.14968 A20 1.64791 0.00032 -0.00009 0.00155 0.00150 1.64941 A21 2.46721 -0.00061 0.00077 0.00642 0.00724 2.47445 A22 1.95938 -0.00071 0.00035 -0.00282 -0.00263 1.95675 A23 1.91334 -0.00003 -0.00029 -0.00399 -0.00427 1.90907 A24 1.92357 0.00057 0.00014 0.00821 0.00838 1.93195 A25 1.89571 0.00062 -0.00068 -0.00507 -0.00574 1.88997 A26 1.92412 -0.00024 0.00031 0.00269 0.00303 1.92715 A27 1.84394 -0.00019 0.00014 0.00095 0.00109 1.84503 A28 2.09087 -0.00012 0.00020 -0.00091 -0.00083 2.09004 A29 1.87633 -0.00001 0.00017 0.00181 0.00200 1.87833 A30 1.88003 0.00009 -0.00039 -0.00318 -0.00356 1.87647 A31 1.88020 -0.00012 0.00024 0.00334 0.00362 1.88382 A32 1.87989 0.00015 -0.00051 -0.00554 -0.00605 1.87384 A33 1.84190 0.00002 0.00034 0.00548 0.00582 1.84772 A34 2.08991 -0.00010 0.00017 -0.00087 -0.00082 2.08909 A35 1.88049 -0.00012 0.00027 0.00380 0.00411 1.88460 A36 1.87992 0.00015 -0.00052 -0.00577 -0.00628 1.87363 A37 1.87676 -0.00003 0.00018 0.00169 0.00189 1.87865 A38 1.88027 0.00008 -0.00038 -0.00316 -0.00354 1.87673 A39 1.84197 0.00002 0.00033 0.00526 0.00559 1.84756 A40 1.95883 -0.00072 0.00035 -0.00288 -0.00268 1.95615 A41 1.89490 0.00066 -0.00069 -0.00481 -0.00550 1.88939 A42 1.92530 -0.00026 0.00035 0.00301 0.00338 1.92869 A43 1.91284 -0.00003 -0.00033 -0.00481 -0.00514 1.90769 A44 1.92412 0.00058 0.00016 0.00841 0.00860 1.93272 A45 1.84407 -0.00019 0.00014 0.00104 0.00118 1.84526 A46 2.46424 -0.00030 0.00065 0.00694 0.00764 2.47189 A47 1.65043 -0.00001 -0.00005 0.00029 0.00025 1.65067 A48 2.15749 0.00032 -0.00053 -0.00585 -0.00648 2.15100 A49 1.49131 -0.00008 0.00001 -0.00093 -0.00094 1.49037 A50 2.09862 -0.00071 0.00091 -0.01342 -0.01256 2.08606 A51 1.95741 0.00013 0.00001 0.01317 0.01319 1.97059 A52 1.92748 -0.00014 0.00044 -0.00929 -0.00901 1.91846 A53 2.01639 -0.00024 -0.00005 0.00310 0.00306 2.01945 A54 1.93690 0.00076 -0.00101 0.00507 0.00413 1.94104 A55 1.98011 -0.00045 0.00005 -0.00497 -0.00509 1.97502 A56 1.92024 -0.00021 0.00016 0.00209 0.00230 1.92253 A57 1.90876 0.00005 -0.00031 -0.00661 -0.00695 1.90181 A58 1.89944 0.00046 0.00045 0.01177 0.01227 1.91170 A59 1.90578 0.00022 -0.00043 -0.00368 -0.00414 1.90164 A60 1.84456 -0.00005 0.00009 0.00191 0.00199 1.84655 A61 2.09720 0.00048 -0.00031 -0.00441 -0.00484 2.09236 A62 1.88535 -0.00042 0.00012 -0.00034 -0.00018 1.88518 A63 1.86818 0.00003 -0.00016 -0.00165 -0.00178 1.86640 A64 1.87595 0.00005 0.00002 0.00096 0.00099 1.87694 A65 1.87954 -0.00022 0.00021 0.00442 0.00468 1.88421 A66 1.84244 0.00003 0.00018 0.00178 0.00194 1.84438 D1 0.28183 0.00035 -0.00006 0.01280 0.01270 0.29453 D2 2.42524 0.00009 0.00046 0.01927 0.01969 2.44493 D3 -1.85274 0.00043 0.00058 0.02641 0.02696 -1.82578 D4 2.44528 0.00015 -0.00012 0.00958 0.00943 2.45470 D5 -1.69449 -0.00011 0.00040 0.01605 0.01642 -1.67807 D6 0.31071 0.00023 0.00052 0.02319 0.02369 0.33440 D7 -1.86033 0.00012 0.00022 0.01474 0.01496 -1.84538 D8 0.28309 -0.00014 0.00074 0.02121 0.02195 0.30503 D9 2.28828 0.00020 0.00086 0.02835 0.02922 2.31750 D10 0.22974 0.00041 0.00019 0.02058 0.02073 0.25047 D11 2.38116 0.00015 0.00080 0.02610 0.02688 2.40805 D12 -1.92456 0.00021 0.00109 0.03177 0.03285 -1.89171 D13 -1.92905 0.00035 0.00027 0.02259 0.02284 -1.90621 D14 0.22238 0.00009 0.00089 0.02811 0.02900 0.25137 D15 2.19984 0.00015 0.00117 0.03379 0.03496 2.23480 D16 2.37738 0.00050 0.00008 0.02147 0.02151 2.39889 D17 -1.75439 0.00024 0.00069 0.02699 0.02766 -1.72672 D18 0.22308 0.00031 0.00098 0.03266 0.03363 0.25671 D19 -0.77497 -0.00054 -0.00025 -0.03445 -0.03464 -0.80961 D20 -2.47023 0.00015 -0.00105 -0.02065 -0.02176 -2.49200 D21 1.48574 -0.00038 -0.00046 -0.03148 -0.03199 1.45376 D22 -2.90564 -0.00074 -0.00095 -0.04756 -0.04843 -2.95407 D23 1.68228 -0.00005 -0.00175 -0.03376 -0.03555 1.64673 D24 -0.64493 -0.00057 -0.00116 -0.04459 -0.04578 -0.69071 D25 1.35841 -0.00058 -0.00100 -0.04738 -0.04832 1.31009 D26 -0.33685 0.00011 -0.00180 -0.03359 -0.03544 -0.37230 D27 -2.66407 -0.00042 -0.00121 -0.04442 -0.04566 -2.70973 D28 0.90537 0.00080 -0.00045 0.02591 0.02537 0.93073 D29 -2.10997 0.00084 -0.00085 0.01927 0.01838 -2.09159 D30 3.01312 -0.00002 0.00045 0.00797 0.00837 3.02149 D31 -0.00222 0.00002 0.00005 0.00134 0.00138 -0.00083 D32 -1.30976 0.00001 0.00058 0.02417 0.02473 -1.28503 D33 1.95809 0.00004 0.00019 0.01753 0.01775 1.97583 D34 1.94476 -0.00045 0.00075 -0.01460 -0.01390 1.93085 D35 0.00675 -0.00014 0.00011 -0.00135 -0.00125 0.00551 D36 -2.31828 -0.00072 0.00070 -0.01020 -0.00949 -2.32777 D37 0.00195 -0.00002 -0.00004 -0.00119 -0.00122 0.00073 D38 -1.93605 0.00029 -0.00068 0.01205 0.01143 -1.92462 D39 2.02210 -0.00029 -0.00008 0.00320 0.00319 2.02530 D40 -2.02009 0.00037 -0.00038 -0.00827 -0.00873 -2.02882 D41 2.32509 0.00068 -0.00102 0.00497 0.00393 2.32902 D42 0.00006 0.00010 -0.00043 -0.00388 -0.00431 -0.00425 D43 -0.39298 0.00006 0.00072 0.00594 0.00667 -0.38631 D44 1.71557 0.00036 -0.00010 -0.00509 -0.00519 1.71038 D45 -2.54514 0.00044 -0.00002 -0.00154 -0.00155 -2.54668 D46 2.54617 0.00017 0.00116 0.01504 0.01620 2.56237 D47 -1.62847 0.00047 0.00034 0.00402 0.00435 -1.62412 D48 0.39402 0.00055 0.00042 0.00756 0.00799 0.40200 D49 2.97251 0.00012 0.00041 0.00826 0.00872 2.98123 D50 0.00230 -0.00002 -0.00005 -0.00140 -0.00144 0.00086 D51 -0.00033 0.00000 0.00012 0.00151 0.00165 0.00132 D52 -2.97055 -0.00014 -0.00034 -0.00814 -0.00851 -2.97905 D53 -0.18479 -0.00039 -0.00048 -0.02861 -0.02908 -0.21387 D54 -2.33434 -0.00018 -0.00106 -0.03339 -0.03445 -2.36879 D55 1.96958 -0.00022 -0.00132 -0.03866 -0.03998 1.92959 D56 -2.30347 -0.00032 0.00012 -0.01830 -0.01818 -2.32165 D57 1.83017 -0.00012 -0.00046 -0.02309 -0.02355 1.80662 D58 -0.14910 -0.00016 -0.00072 -0.02836 -0.02908 -0.17819 D59 1.96705 -0.00032 0.00017 -0.01804 -0.01787 1.94918 D60 -0.18249 -0.00012 -0.00041 -0.02282 -0.02324 -0.20574 D61 -2.16177 -0.00015 -0.00068 -0.02809 -0.02878 -2.19054 D62 0.18692 0.00038 0.00047 0.02864 0.02911 0.21603 D63 2.30407 0.00033 -0.00019 0.01746 0.01727 2.32133 D64 -1.96611 0.00034 -0.00022 0.01761 0.01739 -1.94872 D65 2.33659 0.00016 0.00108 0.03370 0.03478 2.37137 D66 -1.82945 0.00012 0.00041 0.02251 0.02293 -1.80652 D67 0.18356 0.00012 0.00039 0.02266 0.02306 0.20662 D68 -1.96708 0.00020 0.00134 0.03883 0.04017 -1.92692 D69 0.15007 0.00016 0.00067 0.02764 0.02832 0.17839 D70 2.16307 0.00016 0.00064 0.02779 0.02845 2.19152 D71 -0.23660 -0.00042 -0.00019 -0.02077 -0.02093 -0.25753 D72 1.92193 -0.00036 -0.00029 -0.02318 -0.02346 1.89847 D73 -2.38458 -0.00051 -0.00011 -0.02209 -0.02217 -2.40675 D74 -2.38809 -0.00016 -0.00084 -0.02684 -0.02766 -2.41575 D75 -0.22956 -0.00010 -0.00094 -0.02926 -0.03020 -0.25975 D76 1.74713 -0.00025 -0.00076 -0.02817 -0.02891 1.71822 D77 1.91722 -0.00021 -0.00112 -0.03222 -0.03333 1.88390 D78 -2.20743 -0.00015 -0.00122 -0.03463 -0.03586 -2.24328 D79 -0.23075 -0.00030 -0.00104 -0.03354 -0.03457 -0.26532 D80 -2.53889 -0.00018 -0.00139 -0.01938 -0.02077 -2.55966 D81 0.39712 -0.00006 -0.00076 -0.00693 -0.00769 0.38943 D82 1.63748 -0.00052 -0.00051 -0.00810 -0.00861 1.62887 D83 -1.70970 -0.00040 0.00011 0.00435 0.00447 -1.70524 D84 -0.38519 -0.00060 -0.00058 -0.01138 -0.01197 -0.39716 D85 2.55082 -0.00048 0.00004 0.00107 0.00111 2.55193 D86 -0.00222 0.00002 0.00005 0.00134 0.00138 -0.00083 D87 2.10318 -0.00080 0.00108 -0.01463 -0.01353 2.08965 D88 -1.96403 -0.00006 0.00003 -0.01321 -0.01322 -1.97725 D89 -3.01511 -0.00001 -0.00045 -0.00750 -0.00789 -3.02300 D90 -0.90971 -0.00082 0.00058 -0.02347 -0.02280 -0.93251 D91 1.30627 -0.00009 -0.00047 -0.02205 -0.02249 1.28378 D92 2.46455 0.00001 0.00080 0.01885 0.01970 2.48426 D93 -1.68626 0.00014 0.00154 0.03217 0.03375 -1.65251 D94 0.33243 0.00000 0.00156 0.03186 0.03346 0.36589 D95 0.77433 0.00051 0.00012 0.03185 0.03191 0.80624 D96 2.90670 0.00064 0.00086 0.04517 0.04596 2.95267 D97 -1.35780 0.00049 0.00088 0.04486 0.04567 -1.31212 D98 -1.48505 0.00032 0.00063 0.03112 0.03178 -1.45327 D99 0.64733 0.00046 0.00137 0.04444 0.04583 0.69315 D100 2.66601 0.00031 0.00139 0.04413 0.04554 2.71155 D101 -0.27668 -0.00032 0.00008 -0.01171 -0.01161 -0.28828 D102 -2.43970 -0.00015 0.00013 -0.00871 -0.00855 -2.44825 D103 1.86581 -0.00011 -0.00018 -0.01335 -0.01353 1.85228 D104 -2.42056 -0.00009 -0.00049 -0.01966 -0.02013 -2.44069 D105 1.69959 0.00008 -0.00043 -0.01666 -0.01707 1.68253 D106 -0.27808 0.00012 -0.00075 -0.02130 -0.02205 -0.30013 D107 1.85710 -0.00040 -0.00061 -0.02633 -0.02693 1.83018 D108 -0.30593 -0.00023 -0.00056 -0.02332 -0.02387 -0.32979 D109 -2.28360 -0.00019 -0.00087 -0.02797 -0.02885 -2.31245 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.105326 0.001800 NO RMS Displacement 0.025816 0.001200 NO Predicted change in Energy=-3.784336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.917951 -0.366510 -0.522095 2 6 0 -2.642548 -1.013124 0.051348 3 6 0 -1.918543 -0.119624 1.047856 4 6 0 -1.801905 1.299523 0.492535 5 6 0 -2.952181 2.068364 0.008773 6 6 0 -4.135003 1.157273 -0.389000 7 1 0 -3.970712 -0.626969 -1.596925 8 1 0 -2.898055 -1.979105 0.522312 9 1 0 -3.297824 2.759717 0.810016 10 1 0 -4.538439 1.523611 -1.352289 11 6 0 1.902233 1.219253 -0.288401 12 6 0 0.689566 2.105662 0.072950 13 6 0 -0.460351 1.312074 0.516370 14 6 0 -0.334950 -0.106100 1.075085 15 6 0 0.439403 -0.981084 0.099792 16 6 0 1.717480 -0.307401 -0.435499 17 1 0 2.332012 1.597840 -1.235424 18 1 0 0.995070 2.798816 0.889017 19 1 0 0.700663 -1.942884 0.576184 20 1 0 1.803296 -0.560746 -1.510054 21 1 0 -1.950950 -1.258460 -0.787564 22 1 0 -4.792550 -0.859734 -0.050586 23 1 0 -4.940297 1.315792 0.356923 24 1 0 -2.660345 2.716518 -0.841647 25 1 0 0.413059 2.752759 -0.782900 26 1 0 2.678241 1.388782 0.485725 27 1 0 2.588521 -0.787168 0.056033 28 1 0 -0.221927 -1.238048 -0.760198 29 1 0 0.076556 -0.183540 2.092563 30 1 0 -2.362356 -0.208753 2.051319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540649 0.000000 3 C 2.554081 1.521695 0.000000 4 C 2.877984 2.499933 1.528386 0.000000 5 C 2.672666 3.097298 2.633513 1.465700 0.000000 6 C 1.544908 2.670572 2.933891 2.498136 1.545114 7 H 1.107196 2.151729 3.385803 3.575043 3.298558 8 H 2.175187 1.104631 2.166405 3.457142 4.080276 9 H 3.454327 3.903754 3.201498 2.114411 1.113297 10 H 2.155640 3.464047 3.914686 3.307900 2.159967 11 C 6.036870 5.074837 4.263391 3.786416 4.937068 12 C 5.262597 4.564020 3.564348 2.652045 3.642504 13 C 3.981339 3.222542 2.111531 1.341825 2.653083 14 C 3.931500 2.682487 1.583885 2.113551 3.565840 15 C 4.444208 3.082498 2.683440 3.221627 4.561827 16 C 5.636406 4.443524 3.931446 3.978633 5.258077 17 H 6.590111 5.763607 5.121550 4.490447 5.449048 18 H 6.012346 5.335246 4.126944 3.198148 4.109645 19 H 5.002277 3.509554 3.225987 4.096712 5.454845 20 H 5.809170 4.733725 4.537574 4.524206 5.642128 21 H 2.176038 1.114572 2.160270 2.864288 3.564319 22 H 1.109285 2.157876 3.164530 3.728448 3.458936 23 H 2.155923 3.285861 3.415963 3.141363 2.154107 24 H 3.344959 3.835100 3.487720 2.127166 1.108371 25 H 5.343736 4.920832 4.127787 2.940187 3.524200 26 H 6.899746 5.853941 4.870493 4.481040 5.691306 27 H 6.545637 5.235949 4.662934 4.880641 6.233432 28 H 3.804848 2.562929 2.720007 3.241133 4.356371 29 H 4.777657 3.499757 2.252980 2.878921 4.311207 30 H 3.011183 2.173800 1.100842 2.240270 3.115309 6 7 8 9 10 6 C 0.000000 7 H 2.160924 0.000000 8 H 3.492477 2.733136 0.000000 9 H 2.169409 4.209012 4.764349 0.000000 10 H 1.106747 2.237667 4.298140 2.782561 0.000000 11 C 6.038392 6.293826 5.824905 5.533548 6.535040 12 C 4.938553 5.654551 5.455114 4.107351 5.449965 13 C 3.787708 4.533050 4.095644 3.198930 4.490817 14 C 4.263808 4.541993 3.222299 4.130592 5.120295 15 C 5.073133 4.738498 3.509016 5.335249 5.758554 16 C 6.033157 5.814340 5.001515 6.009309 6.582524 17 H 6.537035 6.693638 6.575544 6.101545 6.871846 18 H 5.535851 6.524944 6.174093 4.293799 6.104860 19 H 5.824622 5.317498 3.599303 6.177138 6.571437 20 H 6.282654 5.775041 5.314598 6.513803 6.677352 21 H 3.280961 2.265675 1.769778 4.529026 3.841084 22 H 2.148304 1.766568 2.273833 4.009397 2.727515 23 H 1.109067 2.920948 3.880007 2.233367 1.768073 24 H 2.193342 3.669661 4.895484 1.770942 2.282765 25 H 4.835867 5.594877 5.920945 4.038327 5.133453 26 H 6.873066 7.253224 6.514528 6.139868 7.448284 27 H 7.013179 6.766200 5.633883 6.913605 7.623426 28 H 4.602990 3.889334 3.058702 5.282882 5.158450 29 H 5.068843 5.494482 3.812880 4.657696 6.006625 30 H 3.311112 4.008915 2.399788 3.350783 4.395562 11 12 13 14 15 11 C 0.000000 12 C 1.544946 0.000000 13 C 2.497614 1.465849 0.000000 14 C 2.936093 2.635489 1.529414 0.000000 15 C 2.670590 3.096984 2.498333 1.521978 0.000000 16 C 1.544812 2.671704 2.876056 2.556336 1.540735 17 H 1.106748 2.160406 3.308736 3.918489 3.466356 18 H 2.168935 1.113446 2.113650 3.200330 3.901191 19 H 3.491473 4.079717 3.456339 2.166834 1.104656 20 H 2.161161 3.294848 3.569025 3.385519 2.151393 21 H 4.608171 4.362353 3.244962 2.721920 2.564786 22 H 7.014190 6.233974 4.879154 4.658894 5.235520 23 H 6.873572 5.692091 4.482785 4.873065 5.855163 24 H 4.833736 3.525838 2.942218 4.128983 4.915995 25 H 2.194039 1.108002 2.127562 3.490659 3.836851 26 H 1.109144 2.153864 3.139678 3.414870 3.282926 27 H 2.148336 3.460460 3.730193 3.170016 2.158292 28 H 3.282221 3.564457 2.861747 2.159246 1.114885 29 H 3.312086 3.113690 2.238195 1.100271 2.176895 30 H 5.069538 4.310997 2.878647 2.252542 3.500687 16 17 18 19 20 16 C 0.000000 17 H 2.155800 0.000000 18 H 3.453231 2.782626 0.000000 19 H 2.175367 4.298831 4.761120 0.000000 20 H 1.107346 2.239298 4.206593 2.734684 0.000000 21 H 3.806026 5.167474 5.286913 3.059297 3.886278 22 H 6.544747 7.629083 6.911179 5.633955 6.761999 23 H 6.898455 7.449940 6.140934 6.518242 7.244518 24 H 5.336140 5.131290 4.045248 5.917487 5.577752 25 H 3.344665 2.284950 1.770922 4.896824 3.666173 26 H 2.156097 1.768032 2.232466 3.875434 2.923922 27 H 1.109275 2.724320 4.011512 2.273817 1.766486 28 H 2.175507 3.845869 4.527391 1.770277 2.263305 29 H 3.016467 4.397260 3.344643 2.405038 4.012825 30 H 4.779023 6.008624 4.654968 3.816454 5.491806 21 22 23 24 25 21 H 0.000000 22 H 2.962568 0.000000 23 H 4.107654 2.218289 0.000000 24 H 4.038145 4.238119 2.932027 0.000000 25 H 4.656011 6.378461 5.658843 3.074180 0.000000 26 H 5.482569 7.820241 7.619976 5.659090 2.932727 27 H 4.641182 7.382197 7.822792 6.374342 4.238811 28 H 1.729360 4.640826 5.480245 4.646624 4.041073 29 H 3.682577 5.362697 5.516273 4.950814 4.123515 30 H 3.054570 3.278357 3.441075 4.124956 4.950382 26 27 28 29 30 26 H 0.000000 27 H 2.219784 0.000000 28 H 4.106523 2.961104 0.000000 29 H 3.438442 3.289649 3.056031 0.000000 30 H 5.514600 5.369070 3.680423 2.439391 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 -2.819725 -0.816947 -0.604409 2 6 0 -1.542061 -1.493376 -0.071851 3 6 0 -0.792482 -0.637635 0.938790 4 6 0 -0.669891 0.796336 0.424338 5 6 0 -1.819694 1.590967 -0.017014 6 6 0 -3.018427 0.704252 -0.422173 7 1 0 -2.892759 -1.044384 -1.685530 8 1 0 -1.800071 -2.470468 0.374167 9 1 0 -2.144886 2.261340 0.810198 10 1 0 -3.433613 1.103478 -1.367227 11 6 0 3.019964 0.702218 -0.420090 12 6 0 1.822806 1.589546 -0.012268 13 6 0 0.671932 0.794619 0.426244 14 6 0 0.791399 -0.640927 0.940095 15 6 0 1.540437 -1.493927 -0.073684 16 6 0 2.816679 -0.817373 -0.609731 17 1 0 3.438231 1.104784 -1.362366 18 1 0 2.148899 2.254698 0.818994 19 1 0 1.799229 -2.472221 0.369297 20 1 0 2.882275 -1.039107 -1.692665 21 1 0 -0.866870 -1.720315 -0.929106 22 1 0 -3.691694 -1.315287 -0.133409 23 1 0 -3.809728 0.848367 0.341438 24 1 0 -1.534915 2.261449 -0.852382 25 1 0 1.539250 2.264873 -0.843651 26 1 0 3.810243 0.840522 0.345764 27 1 0 3.690489 -1.320489 -0.147321 28 1 0 0.862489 -1.718195 -0.929873 29 1 0 1.218597 -0.753113 1.947822 30 1 0 -1.220793 -0.752447 1.946371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8202691 0.6691967 0.5547668 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 416.0396108592 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002886 0.000041 -0.000161 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.224539213664E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -0.000050290 0.000529015 0.000725369 2 6 0.001311025 0.001359497 -0.000345939 3 6 -0.001629228 -0.004551005 -0.000217536 4 6 -0.004178435 0.000171900 -0.000251770 5 6 -0.000451336 0.000679016 0.000706833 6 6 0.000176789 -0.000225813 0.001561915 7 1 0.000041735 -0.000218152 -0.000565052 8 1 0.000117117 -0.000441765 -0.000014809 9 1 0.000725796 0.000936848 -0.000686093 10 1 -0.000579333 0.000408403 -0.000187244 11 6 -0.000167556 -0.000280489 0.001601689 12 6 0.000440085 0.000515641 0.001076649 13 6 0.004199482 0.000501009 -0.000369570 14 6 0.001827091 -0.003044844 -0.000865503 15 6 -0.001633990 0.001175815 -0.000149042 16 6 -0.000041444 0.000524194 0.000684196 17 1 0.000543727 0.000412253 -0.000159339 18 1 -0.000709853 0.000991716 -0.000764921 19 1 -0.000106513 -0.000377291 -0.000003272 20 1 -0.000012912 -0.000161620 -0.000523418 21 1 -0.000378466 0.000272576 0.000226516 22 1 -0.000055378 -0.000279911 -0.000404829 23 1 -0.000043861 -0.000096281 -0.000092225 24 1 0.000124225 -0.000599870 -0.000617661 25 1 -0.000091929 -0.000596201 -0.000746392 26 1 0.000045620 -0.000122695 -0.000110987 27 1 0.000045668 -0.000269051 -0.000384555 28 1 0.000456440 0.000192083 0.000296760 29 1 -0.000101238 0.001060822 0.000323947 30 1 0.000176961 0.001534199 0.000256282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004551005 RMS 0.001065284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003377833 RMS 0.000425873 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= -5.09D-04 DEPred=-3.78D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 4.1692D+00 8.0195D-01 Trust test= 1.34D+00 RLast= 2.67D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00379 0.01614 0.01834 0.02166 0.02171 Eigenvalues --- 0.02215 0.02289 0.02886 0.03300 0.03572 Eigenvalues --- 0.03732 0.03936 0.04418 0.04542 0.04560 Eigenvalues --- 0.05078 0.05183 0.05395 0.05948 0.06023 Eigenvalues --- 0.06030 0.06203 0.06347 0.06481 0.06708 Eigenvalues --- 0.06879 0.06887 0.07817 0.07928 0.08336 Eigenvalues --- 0.08666 0.09308 0.09383 0.09995 0.10121 Eigenvalues --- 0.10189 0.10252 0.10264 0.10290 0.10387 Eigenvalues --- 0.10533 0.10711 0.11780 0.12689 0.13296 Eigenvalues --- 0.13299 0.13450 0.18301 0.18688 0.21179 Eigenvalues --- 0.21849 0.21866 0.29740 0.33247 0.34202 Eigenvalues --- 0.37108 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37276 0.37377 Eigenvalues --- 0.37606 0.38104 0.41055 0.42122 0.42254 Eigenvalues --- 0.43029 0.45334 0.46016 0.46437 0.46457 Eigenvalues --- 0.46495 0.46729 0.52649 0.70610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.08117894D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47307 -0.25320 -0.21988 Iteration 1 RMS(Cart)= 0.04182800 RMS(Int)= 0.00083493 Iteration 2 RMS(Cart)= 0.00115000 RMS(Int)= 0.00010295 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00010295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91140 0.00036 -0.00329 -0.00113 -0.00443 2.90698 R2 2.91945 0.00028 -0.00035 0.00014 -0.00020 2.91926 R3 2.09230 0.00060 -0.00130 0.00116 -0.00015 2.09215 R4 2.09625 0.00000 0.00040 0.00010 0.00051 2.09675 R5 2.87559 -0.00114 0.00305 -0.00219 0.00080 2.87639 R6 2.08745 0.00035 -0.00481 -0.00149 -0.00630 2.08115 R7 2.10624 -0.00047 0.00403 0.00057 0.00460 2.11084 R8 2.88823 0.00103 -0.00128 0.00170 0.00045 2.88869 R9 2.99311 0.00132 -0.00379 -0.00074 -0.00457 2.98854 R10 2.08029 0.00004 0.00462 0.00248 0.00710 2.08739 R11 2.76977 0.00016 0.00056 0.00030 0.00086 2.77064 R12 2.53568 0.00338 -0.00395 0.00298 -0.00094 2.53475 R13 2.91984 -0.00005 0.00037 -0.00004 0.00033 2.92018 R14 2.10383 -0.00014 0.00284 0.00094 0.00378 2.10761 R15 2.09452 0.00016 -0.00266 -0.00099 -0.00365 2.09087 R16 2.09145 0.00051 -0.00341 -0.00021 -0.00362 2.08782 R17 2.09583 -0.00004 0.00254 0.00100 0.00354 2.09937 R18 2.91952 -0.00008 0.00022 0.00003 0.00024 2.91976 R19 2.91927 0.00019 -0.00030 0.00015 -0.00016 2.91911 R20 2.09145 0.00049 -0.00340 -0.00026 -0.00366 2.08779 R21 2.09598 -0.00006 0.00264 0.00100 0.00365 2.09962 R22 2.77005 0.00008 0.00027 -0.00010 0.00019 2.77024 R23 2.10411 -0.00014 0.00308 0.00105 0.00413 2.10824 R24 2.09382 0.00025 -0.00296 -0.00084 -0.00381 2.09001 R25 2.89017 0.00099 0.00025 0.00164 0.00194 2.89211 R26 2.87612 -0.00140 0.00283 -0.00268 0.00012 2.87624 R27 2.07921 0.00019 0.00396 0.00264 0.00660 2.08581 R28 2.91157 0.00029 -0.00310 -0.00116 -0.00427 2.90730 R29 2.08750 0.00030 -0.00462 -0.00149 -0.00611 2.08138 R30 2.10683 -0.00054 0.00440 0.00054 0.00494 2.11177 R31 2.09258 0.00054 -0.00114 0.00109 -0.00005 2.09253 R32 2.09623 -0.00002 0.00032 0.00004 0.00036 2.09658 A1 2.09232 0.00036 -0.00421 -0.00234 -0.00684 2.08548 A2 1.87763 -0.00009 0.00116 -0.00019 0.00095 1.87858 A3 1.88375 -0.00023 0.00319 0.00204 0.00539 1.88914 A4 1.88490 -0.00022 0.00023 -0.00108 -0.00069 1.88421 A5 1.86624 0.00021 -0.00165 0.00269 0.00108 1.86731 A6 1.84467 -0.00008 0.00205 -0.00105 0.00095 1.84562 A7 1.97271 0.00004 -0.00296 -0.00430 -0.00765 1.96506 A8 1.91159 -0.00003 0.00881 0.00410 0.01303 1.92462 A9 1.90277 -0.00004 -0.00442 -0.00062 -0.00507 1.89770 A10 1.92231 -0.00005 0.00130 0.00094 0.00242 1.92473 A11 1.90384 0.00009 -0.00382 -0.00024 -0.00418 1.89966 A12 1.84621 -0.00002 0.00139 0.00038 0.00178 1.84799 A13 1.92152 -0.00049 -0.00129 -0.00494 -0.00642 1.91510 A14 2.08515 0.00002 -0.00295 0.00359 0.00062 2.08577 A15 1.93647 0.00075 -0.00542 0.00467 -0.00074 1.93574 A16 1.49273 0.00033 0.00030 0.00019 0.00050 1.49323 A17 2.02322 -0.00047 0.00410 -0.00657 -0.00245 2.02076 A18 1.96937 -0.00036 0.00705 0.00062 0.00768 1.97705 A19 2.14968 0.00062 -0.00706 -0.00088 -0.00826 2.14142 A20 1.64941 -0.00033 0.00024 -0.00013 0.00012 1.64953 A21 2.47445 -0.00027 0.00758 0.00224 0.01001 2.48447 A22 1.95675 -0.00035 0.00064 -0.00187 -0.00164 1.95510 A23 1.90907 -0.00009 -0.00355 -0.00253 -0.00606 1.90301 A24 1.93195 0.00014 0.00472 0.00259 0.00742 1.93937 A25 1.88997 0.00052 -0.00635 0.00342 -0.00288 1.88710 A26 1.92715 0.00001 0.00309 -0.00026 0.00290 1.93005 A27 1.84503 -0.00021 0.00125 -0.00133 -0.00007 1.84495 A28 2.09004 -0.00033 0.00068 -0.00240 -0.00203 2.08801 A29 1.87833 0.00004 0.00183 -0.00135 0.00051 1.87884 A30 1.87647 0.00023 -0.00378 0.00280 -0.00092 1.87555 A31 1.88382 -0.00004 0.00299 -0.00063 0.00252 1.88635 A32 1.87384 0.00030 -0.00558 0.00178 -0.00384 1.87000 A33 1.84772 -0.00020 0.00456 0.00007 0.00463 1.85235 A34 2.08909 -0.00033 0.00053 -0.00216 -0.00194 2.08716 A35 1.88460 -0.00005 0.00339 -0.00065 0.00288 1.88748 A36 1.87363 0.00032 -0.00575 0.00185 -0.00392 1.86971 A37 1.87865 0.00004 0.00186 -0.00161 0.00028 1.87893 A38 1.87673 0.00022 -0.00373 0.00273 -0.00094 1.87579 A39 1.84756 -0.00019 0.00440 0.00009 0.00448 1.85204 A40 1.95615 -0.00037 0.00059 -0.00196 -0.00174 1.95441 A41 1.88939 0.00053 -0.00632 0.00362 -0.00266 1.88673 A42 1.92869 -0.00003 0.00348 -0.00067 0.00286 1.93155 A43 1.90769 -0.00003 -0.00421 -0.00220 -0.00641 1.90129 A44 1.93272 0.00014 0.00493 0.00265 0.00767 1.94039 A45 1.84526 -0.00021 0.00132 -0.00141 -0.00007 1.84518 A46 2.47189 -0.00008 0.00713 0.00374 0.01102 2.48291 A47 1.65067 -0.00044 -0.00015 -0.00125 -0.00145 1.64922 A48 2.15100 0.00055 -0.00591 -0.00100 -0.00725 2.14375 A49 1.49037 0.00045 -0.00038 0.00119 0.00083 1.49120 A50 2.08606 -0.00012 -0.00106 0.00402 0.00290 2.08896 A51 1.97059 -0.00032 0.00630 -0.00047 0.00589 1.97648 A52 1.91846 -0.00039 -0.00188 -0.00351 -0.00554 1.91292 A53 2.01945 -0.00035 0.00120 -0.00588 -0.00466 2.01479 A54 1.94104 0.00059 -0.00347 0.00303 -0.00047 1.94056 A55 1.97502 -0.00003 -0.00211 -0.00487 -0.00730 1.96772 A56 1.92253 -0.00003 0.00193 0.00125 0.00329 1.92582 A57 1.90181 0.00014 -0.00497 0.00023 -0.00484 1.89697 A58 1.91170 -0.00005 0.00825 0.00372 0.01206 1.92376 A59 1.90164 0.00001 -0.00429 -0.00019 -0.00455 1.89709 A60 1.84655 -0.00005 0.00143 0.00016 0.00161 1.84816 A61 2.09236 0.00039 -0.00394 -0.00209 -0.00632 2.08604 A62 1.88518 -0.00022 0.00054 -0.00101 -0.00034 1.88484 A63 1.86640 0.00017 -0.00168 0.00239 0.00076 1.86716 A64 1.87694 -0.00007 0.00057 -0.00016 0.00040 1.87734 A65 1.88421 -0.00025 0.00335 0.00191 0.00539 1.88961 A66 1.84438 -0.00006 0.00188 -0.00096 0.00087 1.84525 D1 0.29453 0.00030 0.00569 0.01083 0.01639 0.31092 D2 2.44493 0.00024 0.01176 0.01207 0.02376 2.46870 D3 -1.82578 0.00018 0.01585 0.01444 0.03022 -1.79557 D4 2.45470 0.00019 0.00382 0.00738 0.01108 2.46578 D5 -1.67807 0.00013 0.00990 0.00862 0.01845 -1.65962 D6 0.33440 0.00007 0.01398 0.01098 0.02491 0.35930 D7 -1.84538 -0.00005 0.00828 0.00707 0.01529 -1.83009 D8 0.30503 -0.00011 0.01436 0.00831 0.02266 0.32769 D9 2.31750 -0.00017 0.01844 0.01067 0.02912 2.34662 D10 0.25047 0.00030 0.01081 0.01705 0.02770 0.27817 D11 2.40805 0.00002 0.01704 0.01314 0.03009 2.43814 D12 -1.89171 -0.00007 0.02138 0.01392 0.03524 -1.85647 D13 -1.90621 0.00034 0.01225 0.02009 0.03225 -1.87396 D14 0.25137 0.00007 0.01849 0.01618 0.03464 0.28601 D15 2.23480 -0.00003 0.02283 0.01696 0.03979 2.27459 D16 2.39889 0.00043 0.01058 0.02050 0.03096 2.42985 D17 -1.72672 0.00015 0.01681 0.01659 0.03336 -1.69337 D18 0.25671 0.00006 0.02115 0.01738 0.03850 0.29521 D19 -0.80961 0.00000 -0.01773 -0.02120 -0.03893 -0.84854 D20 -2.49200 -0.00011 -0.01596 -0.01998 -0.03589 -2.52789 D21 1.45376 -0.00043 -0.01762 -0.03021 -0.04785 1.40591 D22 -2.95407 0.00005 -0.02801 -0.02418 -0.05218 -3.00626 D23 1.64673 -0.00006 -0.02624 -0.02295 -0.04915 1.59758 D24 -0.69071 -0.00038 -0.02789 -0.03318 -0.06111 -0.75181 D25 1.31009 0.00004 -0.02822 -0.02503 -0.05327 1.25682 D26 -0.37230 -0.00006 -0.02645 -0.02380 -0.05023 -0.42253 D27 -2.70973 -0.00038 -0.02811 -0.03404 -0.06220 -2.77192 D28 0.93073 0.00006 0.00959 0.00542 0.01483 0.94556 D29 -2.09159 -0.00006 0.00415 -0.00243 0.00171 -2.08988 D30 3.02149 0.00014 0.00636 0.00875 0.01493 3.03642 D31 -0.00083 0.00002 0.00091 0.00091 0.00180 0.00097 D32 -1.28503 -0.00016 0.01484 0.00873 0.02346 -1.26157 D33 1.97583 -0.00028 0.00939 0.00088 0.01033 1.98616 D34 1.93085 -0.00040 -0.00256 -0.00593 -0.00864 1.92221 D35 0.00551 -0.00019 0.00001 -0.00306 -0.00307 0.00244 D36 -2.32777 -0.00063 -0.00070 -0.01189 -0.01268 -2.34045 D37 0.00073 -0.00002 -0.00080 -0.00079 -0.00158 -0.00085 D38 -1.92462 0.00019 0.00176 0.00208 0.00399 -1.92062 D39 2.02530 -0.00025 0.00105 -0.00676 -0.00562 2.01967 D40 -2.02882 0.00040 -0.00619 0.00622 -0.00006 -2.02888 D41 2.32902 0.00061 -0.00362 0.00909 0.00551 2.33453 D42 -0.00425 0.00016 -0.00433 0.00026 -0.00410 -0.00835 D43 -0.38631 0.00034 0.00705 0.02110 0.02816 -0.35815 D44 1.71038 0.00071 -0.00298 0.02249 0.01947 1.72985 D45 -2.54668 0.00049 -0.00082 0.02088 0.02004 -2.52664 D46 2.56237 0.00059 0.01390 0.03333 0.04729 2.60966 D47 -1.62412 0.00096 0.00388 0.03472 0.03860 -1.58551 D48 0.40200 0.00074 0.00604 0.03310 0.03917 0.44117 D49 2.98123 0.00025 0.00631 0.01105 0.01759 2.99882 D50 0.00086 -0.00002 -0.00095 -0.00094 -0.00186 -0.00100 D51 0.00132 -0.00003 0.00142 0.00093 0.00240 0.00372 D52 -2.97905 -0.00030 -0.00583 -0.01106 -0.01706 -2.99611 D53 -0.21387 -0.00044 -0.01631 -0.03127 -0.04763 -0.26150 D54 -2.36879 -0.00020 -0.02199 -0.02699 -0.04905 -2.41784 D55 1.92959 -0.00010 -0.02601 -0.02765 -0.05373 1.87586 D56 -2.32165 -0.00046 -0.00794 -0.02923 -0.03717 -2.35882 D57 1.80662 -0.00021 -0.01362 -0.02496 -0.03858 1.76804 D58 -0.17819 -0.00011 -0.01765 -0.02561 -0.04327 -0.22145 D59 1.94918 -0.00051 -0.00755 -0.02945 -0.03701 1.91217 D60 -0.20574 -0.00027 -0.01322 -0.02517 -0.03843 -0.24416 D61 -2.19054 -0.00017 -0.01725 -0.02583 -0.04311 -2.23365 D62 0.21603 0.00041 0.01632 0.03141 0.04779 0.26382 D63 2.32133 0.00049 0.00713 0.02986 0.03699 2.35832 D64 -1.94872 0.00051 0.00703 0.02988 0.03693 -1.91179 D65 2.37137 0.00016 0.02227 0.02695 0.04927 2.42064 D66 -1.80652 0.00024 0.01308 0.02540 0.03848 -1.76804 D67 0.20662 0.00027 0.01298 0.02542 0.03842 0.24503 D68 -1.92692 0.00008 0.02621 0.02764 0.05392 -1.87300 D69 0.17839 0.00015 0.01702 0.02609 0.04312 0.22150 D70 2.19152 0.00018 0.01692 0.02611 0.04306 2.23458 D71 -0.25753 -0.00032 -0.01090 -0.01722 -0.02798 -0.28551 D72 1.89847 -0.00032 -0.01267 -0.01998 -0.03257 1.86590 D73 -2.40675 -0.00042 -0.01105 -0.02040 -0.03136 -2.43811 D74 -2.41575 -0.00003 -0.01758 -0.01324 -0.03073 -2.44648 D75 -0.25975 -0.00004 -0.01935 -0.01599 -0.03532 -0.29507 D76 1.71822 -0.00013 -0.01774 -0.01642 -0.03411 1.68410 D77 1.88390 0.00007 -0.02177 -0.01389 -0.03559 1.84831 D78 -2.24328 0.00006 -0.02353 -0.01664 -0.04018 -2.28346 D79 -0.26532 -0.00003 -0.02192 -0.01707 -0.03897 -0.30429 D80 -2.55966 -0.00059 -0.01729 -0.03670 -0.05404 -2.61370 D81 0.38943 -0.00034 -0.00773 -0.02222 -0.02995 0.35947 D82 1.62887 -0.00099 -0.00683 -0.03851 -0.04536 1.58351 D83 -1.70524 -0.00074 0.00273 -0.02403 -0.02127 -1.72650 D84 -0.39716 -0.00079 -0.00880 -0.03702 -0.04585 -0.44300 D85 2.55193 -0.00054 0.00076 -0.02255 -0.02176 2.53017 D86 -0.00083 0.00002 0.00091 0.00091 0.00180 0.00097 D87 2.08965 0.00002 -0.00061 0.00525 0.00458 2.09423 D88 -1.97725 0.00020 -0.00607 0.00155 -0.00461 -1.98186 D89 -3.02300 -0.00013 -0.00617 -0.00858 -0.01453 -3.03752 D90 -0.93251 -0.00013 -0.00769 -0.00424 -0.01175 -0.94426 D91 1.28378 0.00005 -0.01316 -0.00794 -0.02094 1.26284 D92 2.48426 0.00031 0.01362 0.02116 0.03473 2.51898 D93 -1.65251 0.00020 0.02424 0.02345 0.04765 -1.60486 D94 0.36589 0.00020 0.02420 0.02447 0.04863 0.41452 D95 0.80624 0.00005 0.01575 0.02012 0.03586 0.84210 D96 2.95267 -0.00006 0.02637 0.02241 0.04878 3.00145 D97 -1.31212 -0.00005 0.02633 0.02343 0.04977 -1.26236 D98 -1.45327 0.00036 0.01844 0.02837 0.04680 -1.40648 D99 0.69315 0.00026 0.02906 0.03066 0.05972 0.75287 D100 2.71155 0.00026 0.02902 0.03168 0.06070 2.77225 D101 -0.28828 -0.00027 -0.00509 -0.00994 -0.01494 -0.30322 D102 -2.44825 -0.00019 -0.00333 -0.00680 -0.01003 -2.45828 D103 1.85228 0.00003 -0.00739 -0.00653 -0.01387 1.83841 D104 -2.44069 -0.00017 -0.01216 -0.01089 -0.02302 -2.46371 D105 1.68253 -0.00010 -0.01040 -0.00775 -0.01811 1.66442 D106 -0.30013 0.00013 -0.01446 -0.00748 -0.02195 -0.32208 D107 1.83018 -0.00010 -0.01604 -0.01301 -0.02901 1.80117 D108 -0.32979 -0.00002 -0.01428 -0.00987 -0.02410 -0.35389 D109 -2.31245 0.00021 -0.01834 -0.00960 -0.02794 -2.34039 Item Value Threshold Converged? Maximum Force 0.003378 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.182245 0.001800 NO RMS Displacement 0.041781 0.001200 NO Predicted change in Energy=-3.819928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.940809 -0.373226 -0.500026 2 6 0 -2.642695 -1.007170 0.028562 3 6 0 -1.917472 -0.111708 1.023069 4 6 0 -1.801244 1.302530 0.454631 5 6 0 -2.961837 2.064573 -0.016467 6 6 0 -4.161290 1.148094 -0.347075 7 1 0 -4.022654 -0.623575 -1.575357 8 1 0 -2.854257 -1.988239 0.482001 9 1 0 -3.278477 2.775846 0.782107 10 1 0 -4.625988 1.514684 -1.279983 11 6 0 1.926783 1.209674 -0.247589 12 6 0 0.698924 2.101308 0.043276 13 6 0 -0.460138 1.314841 0.475774 14 6 0 -0.336294 -0.098332 1.050103 15 6 0 0.441692 -0.977032 0.080960 16 6 0 1.740624 -0.315117 -0.410516 17 1 0 2.416956 1.587084 -1.162959 18 1 0 0.974131 2.816440 0.854127 19 1 0 0.662294 -1.952902 0.541547 20 1 0 1.855475 -0.560955 -1.484076 21 1 0 -1.964634 -1.209700 -0.835684 22 1 0 -4.798500 -0.876240 -0.007634 23 1 0 -4.917229 1.296555 0.453363 24 1 0 -2.699298 2.691757 -0.889350 25 1 0 0.452647 2.725459 -0.835924 26 1 0 2.651399 1.370879 0.579108 27 1 0 2.595036 -0.802514 0.102644 28 1 0 -0.205853 -1.195377 -0.803244 29 1 0 0.082485 -0.160833 2.069423 30 1 0 -2.370567 -0.190073 2.027409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538307 0.000000 3 C 2.545998 1.522119 0.000000 4 C 2.880497 2.494853 1.528627 0.000000 5 C 2.671157 3.088606 2.628218 1.466157 0.000000 6 C 1.544804 2.663156 2.915325 2.497279 1.545291 7 H 1.107118 2.150346 3.383138 3.572868 3.283536 8 H 2.180192 1.101299 2.166031 3.455249 4.084768 9 H 3.463987 3.909381 3.201307 2.111899 1.115299 10 H 2.154532 3.464894 3.909637 3.321606 2.160613 11 C 6.082592 5.086334 4.258981 3.794723 4.968186 12 C 5.286361 4.563910 3.564121 2.656709 3.661433 13 C 3.989590 3.217964 2.111491 1.341330 2.657611 14 C 3.933319 2.681235 1.581466 2.112601 3.564997 15 C 4.461888 3.084980 2.683656 3.219751 4.565617 16 C 5.682435 4.459284 3.934235 3.988745 5.285010 17 H 6.686066 5.809471 5.143139 4.526675 5.520313 18 H 6.013680 5.327569 4.118733 3.186571 4.100620 19 H 4.976828 3.475704 3.205784 4.083432 5.439284 20 H 5.882220 4.766626 4.552222 4.539026 5.679240 21 H 2.172010 1.117008 2.159346 2.828941 3.519431 22 H 1.109553 2.160080 3.153916 3.734203 3.467245 23 H 2.156505 3.265135 3.362486 3.115990 2.152707 24 H 3.329721 3.811539 3.482530 2.131370 1.106441 25 H 5.386755 4.925546 4.137975 2.961467 3.573092 26 H 6.903885 5.829721 4.823872 4.454907 5.687208 27 H 6.577596 5.242251 4.656943 4.886960 6.254055 28 H 3.836375 2.581768 2.727526 3.219792 4.340707 29 H 4.778501 3.508277 2.257675 2.880525 4.309439 30 H 2.981129 2.176486 1.104597 2.241790 3.100073 6 7 8 9 10 6 C 0.000000 7 H 2.160256 0.000000 8 H 3.497469 2.731333 0.000000 9 H 2.168868 4.203273 4.792341 0.000000 10 H 1.104829 2.241296 4.302800 2.767405 0.000000 11 C 6.089197 6.365498 5.798042 5.532441 6.640608 12 C 4.968166 5.686673 5.435252 4.101292 5.518136 13 C 3.795183 4.544899 4.079483 3.189266 4.525144 14 C 4.258672 4.556113 3.199160 4.121791 5.141264 15 C 5.087910 4.774799 3.470829 5.330606 5.808803 16 C 6.080921 5.887900 4.970800 6.013965 6.681159 17 H 6.643170 6.820972 6.578337 6.134688 7.044288 18 H 5.531620 6.534827 6.154672 4.253412 6.132726 19 H 5.802827 5.310098 3.517233 6.160244 6.580886 20 H 6.357286 5.879171 5.299451 6.528958 6.808766 21 H 3.259330 2.264090 1.770267 4.497556 3.834381 22 H 2.149229 1.767352 2.292676 4.033844 2.713881 23 H 1.110939 2.933064 3.878988 2.232013 1.771126 24 H 2.194169 3.635011 4.879240 1.770957 2.291338 25 H 4.900559 5.638360 5.906902 4.067168 5.239819 26 H 6.878966 7.291265 6.450221 6.097423 7.512473 27 H 7.046635 6.829460 5.589691 6.911185 7.708712 28 H 4.620112 3.935872 3.048693 5.265451 5.206660 29 H 5.055926 5.509148 3.805756 4.645141 6.016277 30 H 3.261220 3.987134 2.419844 3.342417 4.351087 11 12 13 14 15 11 C 0.000000 12 C 1.545073 0.000000 13 C 2.496338 1.465950 0.000000 14 C 2.918287 2.631310 1.530441 0.000000 15 C 2.663667 3.089298 2.494365 1.522043 0.000000 16 C 1.544729 2.670238 2.878475 2.548331 1.538474 17 H 1.104813 2.161264 3.322233 3.913906 3.467520 18 H 2.168646 1.115632 2.110706 3.201800 3.907904 19 H 3.496220 4.084879 3.455767 2.166850 1.101421 20 H 2.160812 3.279947 3.566746 3.382297 2.149707 21 H 4.619778 4.339341 3.218188 2.728154 2.585493 22 H 7.045427 6.252204 4.884251 4.651369 5.241910 23 H 6.880362 5.688319 4.457185 4.825637 5.833174 24 H 4.899903 3.573001 2.961976 4.138824 4.926189 25 H 2.194725 1.105988 2.131565 3.486161 3.814346 26 H 1.111073 2.152393 3.113756 3.362547 3.262459 27 H 2.148982 3.468565 3.735840 3.160102 2.160513 28 H 3.262079 3.521839 2.828735 2.157642 1.117500 29 H 3.263168 3.098798 2.238698 1.103764 2.179265 30 H 5.059854 4.313814 2.884801 2.258719 3.509526 16 17 18 19 20 16 C 0.000000 17 H 2.154522 0.000000 18 H 3.463161 2.767977 0.000000 19 H 2.179807 4.302986 4.789737 0.000000 20 H 1.107320 2.243312 4.201281 2.732096 0.000000 21 H 3.835359 5.208401 5.263232 3.057755 3.928678 22 H 6.575509 7.711391 6.906649 5.592949 6.823099 23 H 6.904402 7.515795 6.097441 6.457386 7.285158 24 H 5.383631 5.241300 4.068088 5.909368 5.628481 25 H 3.329408 2.293765 1.771016 4.881439 3.631603 26 H 2.156722 1.771018 2.231257 3.873690 2.936359 27 H 1.109463 2.709916 4.035949 2.291619 1.767196 28 H 2.172065 3.840653 4.498213 1.770872 2.261658 29 H 2.987193 4.353535 3.337085 2.425303 3.991359 30 H 4.781318 6.021388 4.647873 3.809672 5.507042 21 22 23 24 25 21 H 0.000000 22 H 2.971138 0.000000 23 H 4.081761 2.224332 0.000000 24 H 3.970388 4.232573 2.944262 0.000000 25 H 4.618303 6.421281 5.704349 3.152578 0.000000 26 H 5.474375 7.803512 7.570036 5.703599 2.944776 27 H 4.672991 7.394726 7.807894 6.420588 4.232887 28 H 1.759138 4.671965 5.475934 4.618928 3.975883 29 H 3.705464 5.352568 5.452776 4.962855 4.112024 30 H 3.066224 3.241463 3.342629 4.113453 4.966844 26 27 28 29 30 26 H 0.000000 27 H 2.225721 0.000000 28 H 4.081722 2.969841 0.000000 29 H 3.341631 3.254671 3.066861 0.000000 30 H 5.454749 5.360692 3.702597 2.453586 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 -2.841757 -0.826488 -0.575342 2 6 0 -1.541710 -1.487337 -0.085905 3 6 0 -0.791495 -0.626868 0.920881 4 6 0 -0.670239 0.801430 0.389882 5 6 0 -1.830568 1.587402 -0.040820 6 6 0 -3.044391 0.692048 -0.376825 7 1 0 -2.943517 -1.046068 -1.655685 8 1 0 -1.755780 -2.478541 0.343686 9 1 0 -2.127055 2.279231 0.782198 10 1 0 -3.520412 1.088868 -1.291476 11 6 0 3.044807 0.692239 -0.375908 12 6 0 1.830865 1.587226 -0.040356 13 6 0 0.671090 0.800240 0.389277 14 6 0 0.789968 -0.629468 0.922241 15 6 0 1.543268 -1.488354 -0.083476 16 6 0 2.840678 -0.825575 -0.577799 17 1 0 3.523876 1.090197 -1.288451 18 1 0 2.126356 2.276876 0.785297 19 1 0 1.761452 -2.478721 0.346290 20 1 0 2.935652 -1.042589 -1.659484 21 1 0 -0.879804 -1.672297 -0.966460 22 1 0 -3.696390 -1.334707 -0.082978 23 1 0 -3.785738 0.825485 0.439743 24 1 0 -1.575887 2.236036 -0.900252 25 1 0 1.576690 2.237901 -0.897808 26 1 0 3.784298 0.823435 0.442885 27 1 0 3.698330 -1.335240 -0.092430 28 1 0 0.879327 -1.675810 -0.962594 29 1 0 1.224542 -0.724289 1.932414 30 1 0 -1.229039 -0.728738 1.929996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8520133 0.6643391 0.5500006 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 416.0172166858 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002236 0.000047 -0.000226 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.218951565702E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 -0.001069579 0.000655335 0.000199136 2 6 0.003824409 0.002284918 -0.001540273 3 6 -0.002494019 -0.004955434 0.001355833 4 6 -0.004721870 0.000871218 -0.000159300 5 6 -0.000612159 0.000964676 0.001831259 6 6 -0.000027654 -0.000253461 0.003183760 7 1 -0.000116005 -0.000424279 -0.000654858 8 1 -0.000723341 -0.001399877 0.000374300 9 1 0.000790550 0.000748305 -0.001457828 10 1 -0.001026553 0.000809649 -0.000628923 11 6 0.000012676 -0.000346813 0.003246551 12 6 0.000684278 0.000840836 0.002242995 13 6 0.004375235 0.000713142 0.000191398 14 6 0.002802828 -0.002982358 0.000772491 15 6 -0.004217920 0.001960384 -0.001572873 16 6 0.000923176 0.000683198 0.000134310 17 1 0.000979526 0.000849460 -0.000596964 18 1 -0.000725724 0.000767329 -0.001604071 19 1 0.000664369 -0.001276277 0.000446752 20 1 0.000170508 -0.000313699 -0.000597836 21 1 -0.000797338 -0.000089128 0.001187236 22 1 0.000183726 -0.000257051 -0.000451975 23 1 0.000233646 -0.000226218 -0.000881512 24 1 0.000559283 -0.000551780 -0.001158230 25 1 -0.000525729 -0.000528820 -0.001335782 26 1 -0.000213017 -0.000267735 -0.000922304 27 1 -0.000170473 -0.000286021 -0.000412640 28 1 0.000958545 -0.000142233 0.001276644 29 1 -0.001156116 0.000782263 -0.001135074 30 1 0.001434741 0.001370468 -0.001332222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955434 RMS 0.001531814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512589 RMS 0.000585905 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= -5.59D-04 DEPred=-3.82D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 4.1692D+00 1.0758D+00 Trust test= 1.46D+00 RLast= 3.59D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.01617 0.01812 0.02169 0.02170 Eigenvalues --- 0.02225 0.02376 0.02575 0.03300 0.03722 Eigenvalues --- 0.03745 0.03940 0.04318 0.04567 0.04586 Eigenvalues --- 0.05157 0.05197 0.05511 0.05939 0.06029 Eigenvalues --- 0.06040 0.06221 0.06360 0.06502 0.06683 Eigenvalues --- 0.06887 0.06891 0.07535 0.07920 0.08296 Eigenvalues --- 0.08667 0.09245 0.09333 0.09977 0.10072 Eigenvalues --- 0.10203 0.10227 0.10231 0.10260 0.10300 Eigenvalues --- 0.10596 0.10702 0.11753 0.12681 0.13270 Eigenvalues --- 0.13281 0.13425 0.18285 0.18633 0.21203 Eigenvalues --- 0.21777 0.21818 0.29745 0.33306 0.34492 Eigenvalues --- 0.37203 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37314 0.37375 Eigenvalues --- 0.37637 0.39676 0.41686 0.42040 0.42317 Eigenvalues --- 0.43015 0.45824 0.45942 0.46451 0.46471 Eigenvalues --- 0.46495 0.49021 0.52453 0.69299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.80293481D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.75950 0.00000 0.00368 0.23682 Iteration 1 RMS(Cart)= 0.10597978 RMS(Int)= 0.00532109 Iteration 2 RMS(Cart)= 0.00740009 RMS(Int)= 0.00057972 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00057943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90698 0.00149 0.00352 -0.00834 -0.00459 2.90239 R2 2.91926 0.00078 0.00025 0.00002 0.00051 2.91976 R3 2.09215 0.00074 0.00109 0.00072 0.00182 2.09397 R4 2.09675 -0.00023 -0.00032 -0.00002 -0.00034 2.09641 R5 2.87639 -0.00117 -0.00300 0.00114 -0.00199 2.87439 R6 2.08115 0.00154 0.00479 -0.01223 -0.00744 2.07372 R7 2.11084 -0.00139 -0.00407 0.00801 0.00395 2.11479 R8 2.88869 0.00146 0.00125 0.00508 0.00630 2.89498 R9 2.98854 0.00105 0.00394 -0.01233 -0.00851 2.98003 R10 2.08739 -0.00190 -0.00484 0.01262 0.00778 2.09516 R11 2.77064 0.00014 -0.00053 0.00261 0.00186 2.77250 R12 2.53475 0.00351 0.00185 -0.00203 -0.00007 2.53468 R13 2.92018 0.00035 -0.00046 0.00099 0.00044 2.92062 R14 2.10761 -0.00079 -0.00274 0.00728 0.00454 2.11215 R15 2.09087 0.00073 0.00280 -0.00741 -0.00461 2.08626 R16 2.08782 0.00123 0.00334 -0.00628 -0.00294 2.08488 R17 2.09937 -0.00082 -0.00249 0.00574 0.00324 2.10261 R18 2.91976 0.00030 -0.00029 0.00087 0.00044 2.92021 R19 2.91911 0.00065 0.00024 0.00012 0.00055 2.91967 R20 2.08779 0.00122 0.00333 -0.00631 -0.00298 2.08482 R21 2.09962 -0.00086 -0.00259 0.00592 0.00333 2.10295 R22 2.77024 0.00022 -0.00022 0.00114 0.00071 2.77095 R23 2.10824 -0.00085 -0.00299 0.00791 0.00492 2.11316 R24 2.09001 0.00088 0.00305 -0.00748 -0.00443 2.08559 R25 2.89211 0.00120 -0.00026 0.00769 0.00747 2.89958 R26 2.87624 -0.00137 -0.00255 -0.00072 -0.00337 2.87287 R27 2.08581 -0.00153 -0.00422 0.01238 0.00816 2.09397 R28 2.90730 0.00139 0.00335 -0.00794 -0.00436 2.90293 R29 2.08138 0.00145 0.00465 -0.01186 -0.00721 2.07418 R30 2.11177 -0.00154 -0.00440 0.00850 0.00410 2.11587 R31 2.09253 0.00067 0.00095 0.00085 0.00180 2.09433 R32 2.09658 -0.00020 -0.00023 -0.00022 -0.00045 2.09613 A1 2.08548 0.00030 0.00479 -0.02056 -0.01747 2.06800 A2 1.87858 -0.00013 -0.00099 0.00322 0.00248 1.88106 A3 1.88914 -0.00027 -0.00353 0.01399 0.01123 1.90037 A4 1.88421 -0.00012 -0.00027 0.00045 0.00087 1.88508 A5 1.86731 0.00029 0.00105 0.00409 0.00550 1.87282 A6 1.84562 -0.00013 -0.00185 0.00091 -0.00118 1.84444 A7 1.96506 -0.00001 0.00346 -0.02369 -0.02199 1.94307 A8 1.92462 -0.00033 -0.00906 0.02886 0.02047 1.94508 A9 1.89770 0.00011 0.00478 -0.00977 -0.00464 1.89306 A10 1.92473 0.00018 -0.00171 0.00915 0.00835 1.93308 A11 1.89966 0.00013 0.00363 -0.00720 -0.00334 1.89632 A12 1.84799 -0.00009 -0.00137 0.00350 0.00181 1.84980 A13 1.91510 -0.00056 0.00057 -0.01995 -0.02019 1.89490 A14 2.08577 -0.00013 -0.00087 0.00532 0.00498 2.09075 A15 1.93574 0.00090 0.00674 0.00121 0.00749 1.94323 A16 1.49323 0.00043 -0.00066 0.00152 0.00090 1.49413 A17 2.02076 -0.00047 -0.00230 -0.00901 -0.01087 2.00989 A18 1.97705 -0.00044 -0.00557 0.01728 0.01153 1.98859 A19 2.14142 0.00089 0.00751 -0.01954 -0.01374 2.12768 A20 1.64953 -0.00053 0.00012 -0.00041 -0.00031 1.64922 A21 2.48447 -0.00035 -0.00863 0.02393 0.01682 2.50128 A22 1.95510 -0.00030 -0.00101 -0.00578 -0.00935 1.94575 A23 1.90301 0.00006 0.00414 -0.01168 -0.00676 1.89626 A24 1.93937 -0.00009 -0.00461 0.01591 0.01223 1.95160 A25 1.88710 0.00048 0.00599 -0.00459 0.00212 1.88921 A26 1.93005 0.00010 -0.00321 0.00647 0.00409 1.93414 A27 1.84495 -0.00021 -0.00104 -0.00099 -0.00241 1.84254 A28 2.08801 -0.00048 -0.00047 -0.00892 -0.01123 2.07678 A29 1.87884 0.00007 -0.00156 0.00070 -0.00028 1.87856 A30 1.87555 0.00033 0.00334 0.00104 0.00498 1.88053 A31 1.88635 -0.00003 -0.00285 0.00581 0.00372 1.89007 A32 1.87000 0.00046 0.00530 -0.00534 0.00035 1.87035 A33 1.85235 -0.00036 -0.00446 0.00884 0.00408 1.85643 A34 2.08716 -0.00050 -0.00033 -0.00864 -0.01082 2.07634 A35 1.88748 -0.00004 -0.00324 0.00609 0.00365 1.89113 A36 1.86971 0.00047 0.00544 -0.00525 0.00056 1.87027 A37 1.87893 0.00008 -0.00156 0.00002 -0.00097 1.87796 A38 1.87579 0.00033 0.00330 0.00123 0.00516 1.88096 A39 1.85204 -0.00035 -0.00431 0.00862 0.00401 1.85605 A40 1.95441 -0.00029 -0.00094 -0.00576 -0.00926 1.94515 A41 1.88673 0.00047 0.00596 -0.00376 0.00292 1.88965 A42 1.93155 0.00004 -0.00352 0.00566 0.00299 1.93453 A43 1.90129 0.00012 0.00470 -0.01191 -0.00644 1.89485 A44 1.94039 -0.00010 -0.00484 0.01625 0.01236 1.95275 A45 1.84518 -0.00022 -0.00108 -0.00117 -0.00265 1.84254 A46 2.48291 -0.00032 -0.00828 0.02679 0.02001 2.50292 A47 1.64922 -0.00039 0.00058 -0.00352 -0.00299 1.64623 A48 2.14375 0.00072 0.00636 -0.01840 -0.01378 2.12997 A49 1.49120 0.00049 -0.00004 0.00240 0.00239 1.49359 A50 2.08896 -0.00033 -0.00293 0.01003 0.00761 2.09657 A51 1.97648 -0.00034 -0.00466 0.01248 0.00767 1.98415 A52 1.91292 -0.00042 0.00093 -0.01646 -0.01629 1.89664 A53 2.01479 -0.00031 0.00065 -0.01325 -0.01220 2.00259 A54 1.94056 0.00074 0.00497 0.00103 0.00564 1.94621 A55 1.96772 -0.00009 0.00266 -0.02360 -0.02256 1.94516 A56 1.92582 0.00015 -0.00225 0.01070 0.00935 1.93517 A57 1.89697 0.00023 0.00465 -0.00761 -0.00279 1.89418 A58 1.92376 -0.00031 -0.00848 0.02681 0.01898 1.94274 A59 1.89709 0.00014 0.00460 -0.00844 -0.00351 1.89358 A60 1.84816 -0.00011 -0.00139 0.00292 0.00122 1.84938 A61 2.08604 0.00032 0.00446 -0.01951 -0.01672 2.06931 A62 1.88484 -0.00014 -0.00055 0.00091 0.00106 1.88589 A63 1.86716 0.00025 0.00115 0.00345 0.00493 1.87209 A64 1.87734 -0.00008 -0.00044 0.00252 0.00230 1.87964 A65 1.88961 -0.00028 -0.00364 0.01377 0.01092 1.90052 A66 1.84525 -0.00011 -0.00171 0.00086 -0.00110 1.84415 D1 0.31092 0.00034 -0.00665 0.05196 0.04489 0.35581 D2 2.46870 0.00032 -0.01308 0.06831 0.05489 2.52359 D3 -1.79557 0.00010 -0.01708 0.08290 0.06581 -1.72975 D4 2.46578 0.00030 -0.00425 0.03991 0.03524 2.50103 D5 -1.65962 0.00028 -0.01068 0.05626 0.04524 -1.61438 D6 0.35930 0.00006 -0.01468 0.07085 0.05616 0.41547 D7 -1.83009 -0.00005 -0.00857 0.04949 0.04074 -1.78935 D8 0.32769 -0.00007 -0.01501 0.06584 0.05074 0.37843 D9 2.34662 -0.00029 -0.01900 0.08043 0.06166 2.40827 D10 0.27817 0.00032 -0.01273 0.08825 0.07507 0.35324 D11 2.43814 -0.00003 -0.01836 0.09009 0.07145 2.50959 D12 -1.85647 -0.00024 -0.02267 0.10116 0.07848 -1.77799 D13 -1.87396 0.00037 -0.01481 0.09903 0.08399 -1.78997 D14 0.28601 0.00003 -0.02044 0.10087 0.08037 0.36638 D15 2.27459 -0.00019 -0.02475 0.11194 0.08740 2.36199 D16 2.42985 0.00043 -0.01305 0.09578 0.08225 2.51210 D17 -1.69337 0.00009 -0.01869 0.09762 0.07863 -1.61473 D18 0.29521 -0.00012 -0.02300 0.10869 0.08566 0.38088 D19 -0.84854 0.00009 0.01914 -0.11445 -0.09513 -0.94367 D20 -2.52789 -0.00005 0.01997 -0.10641 -0.08597 -2.61386 D21 1.40591 -0.00027 0.02188 -0.14107 -0.11927 1.28663 D22 -3.00626 0.00039 0.02968 -0.14174 -0.11196 -3.11821 D23 1.59758 0.00025 0.03051 -0.13371 -0.10280 1.49478 D24 -0.75181 0.00003 0.03243 -0.16837 -0.13610 -0.88791 D25 1.25682 0.00032 0.03021 -0.14691 -0.11687 1.13995 D26 -0.42253 0.00018 0.03104 -0.13888 -0.10771 -0.53023 D27 -2.77192 -0.00004 0.03295 -0.17354 -0.14101 -2.91293 D28 0.94556 0.00008 -0.00708 0.02954 0.02183 0.96739 D29 -2.08988 0.00007 0.00007 0.00011 -0.00040 -2.09028 D30 3.03642 0.00003 -0.00819 0.03347 0.02521 3.06163 D31 0.00097 0.00002 -0.00104 0.00404 0.00299 0.00396 D32 -1.26157 -0.00030 -0.01497 0.05238 0.03712 -1.22446 D33 1.98616 -0.00031 -0.00783 0.02295 0.01489 2.00106 D34 1.92221 -0.00043 0.00109 -0.02506 -0.02486 1.89736 D35 0.00244 -0.00019 0.00039 -0.00863 -0.00828 -0.00584 D36 -2.34045 -0.00059 0.00125 -0.03703 -0.03627 -2.37671 D37 -0.00085 -0.00002 0.00092 -0.00354 -0.00261 -0.00346 D38 -1.92062 0.00022 0.00022 0.01289 0.01397 -1.90666 D39 2.01967 -0.00018 0.00108 -0.01551 -0.01402 2.00566 D40 -2.02888 0.00035 0.00433 0.00351 0.00747 -2.02141 D41 2.33453 0.00060 0.00363 0.01994 0.02405 2.35858 D42 -0.00835 0.00019 0.00449 -0.00846 -0.00394 -0.01229 D43 -0.35815 0.00043 -0.01257 0.10589 0.09328 -0.26487 D44 1.72985 0.00088 -0.00287 0.08881 0.08575 1.81560 D45 -2.52664 0.00060 -0.00436 0.08973 0.08572 -2.44092 D46 2.60966 0.00052 -0.02199 0.14892 0.12673 2.73639 D47 -1.58551 0.00096 -0.01229 0.13184 0.11919 -1.46632 D48 0.44117 0.00069 -0.01377 0.13276 0.11917 0.56034 D49 2.99882 0.00011 -0.00868 0.03983 0.03101 3.02984 D50 -0.00100 -0.00002 0.00108 -0.00417 -0.00307 -0.00407 D51 0.00372 -0.00005 -0.00167 0.00550 0.00391 0.00763 D52 -2.99611 -0.00019 0.00809 -0.03849 -0.03017 -3.02628 D53 -0.26150 -0.00051 0.02120 -0.15977 -0.13841 -0.39992 D54 -2.41784 -0.00021 0.02621 -0.15910 -0.13277 -2.55060 D55 1.87586 -0.00001 0.03018 -0.16949 -0.13948 1.73638 D56 -2.35882 -0.00071 0.01261 -0.13871 -0.12576 -2.48457 D57 1.76804 -0.00041 0.01762 -0.13804 -0.12011 1.64793 D58 -0.22145 -0.00021 0.02159 -0.14843 -0.12682 -0.34828 D59 1.91217 -0.00078 0.01222 -0.13839 -0.12629 1.78588 D60 -0.24416 -0.00048 0.01723 -0.13772 -0.12065 -0.36481 D61 -2.23365 -0.00028 0.02120 -0.14812 -0.12736 -2.36101 D62 0.26382 0.00048 -0.02124 0.16096 0.13961 0.40343 D63 2.35832 0.00076 -0.01193 0.14022 0.12795 2.48627 D64 -1.91179 0.00079 -0.01178 0.13972 0.12807 -1.78372 D65 2.42064 0.00018 -0.02648 0.15981 0.13325 2.55389 D66 -1.76804 0.00046 -0.01717 0.13906 0.12158 -1.64646 D67 0.24503 0.00049 -0.01702 0.13857 0.12171 0.36674 D68 -1.87300 -0.00001 -0.03039 0.17012 0.13994 -1.73305 D69 0.22150 0.00027 -0.02108 0.14937 0.12828 0.34978 D70 2.23458 0.00030 -0.02093 0.14888 0.12841 2.36298 D71 -0.28551 -0.00033 0.01284 -0.08986 -0.07650 -0.36202 D72 1.86590 -0.00033 0.01516 -0.10040 -0.08496 1.78093 D73 -2.43811 -0.00041 0.01348 -0.09731 -0.08332 -2.52143 D74 -2.44648 0.00003 0.01889 -0.09168 -0.07248 -2.51896 D75 -0.29507 0.00003 0.02121 -0.10222 -0.08094 -0.37601 D76 1.68410 -0.00005 0.01953 -0.09913 -0.07929 1.60481 D77 1.84831 0.00023 0.02304 -0.10225 -0.07917 1.76914 D78 -2.28346 0.00023 0.02536 -0.11280 -0.08763 -2.37110 D79 -0.30429 0.00016 0.02368 -0.10970 -0.08599 -0.39028 D80 -2.61370 -0.00048 0.02603 -0.16510 -0.13891 -2.75261 D81 0.35947 -0.00040 0.01346 -0.11072 -0.09726 0.26221 D82 1.58351 -0.00097 0.01595 -0.14899 -0.13268 1.45083 D83 -1.72650 -0.00089 0.00338 -0.09461 -0.09103 -1.81753 D84 -0.44300 -0.00072 0.01729 -0.14972 -0.13263 -0.57563 D85 2.53017 -0.00064 0.00471 -0.09533 -0.09097 2.43919 D86 0.00097 0.00002 -0.00104 0.00404 0.00298 0.00395 D87 2.09423 -0.00019 -0.00409 0.01376 0.01013 2.10437 D88 -1.98186 0.00020 0.00409 -0.00943 -0.00520 -1.98705 D89 -3.03752 0.00001 0.00802 -0.03267 -0.02446 -3.06198 D90 -0.94426 -0.00020 0.00498 -0.02294 -0.01731 -0.96157 D91 1.26284 0.00020 0.01316 -0.04613 -0.03264 1.23020 D92 2.51898 0.00026 -0.01772 0.10520 0.08697 2.60596 D93 -1.60486 -0.00010 -0.02848 0.13110 0.10221 -1.50265 D94 0.41452 -0.00002 -0.02876 0.13617 0.10726 0.52178 D95 0.84210 0.00005 -0.01700 0.10812 0.09094 0.93304 D96 3.00145 -0.00031 -0.02776 0.13402 0.10618 3.10763 D97 -1.26236 -0.00023 -0.02804 0.13908 0.11122 -1.15113 D98 -1.40648 0.00022 -0.02257 0.13772 0.11522 -1.29125 D99 0.75287 -0.00014 -0.03333 0.16362 0.13046 0.88333 D100 2.77225 -0.00006 -0.03360 0.16869 0.13550 2.90776 D101 -0.30322 -0.00032 0.00595 -0.04803 -0.04166 -0.34488 D102 -2.45828 -0.00029 0.00370 -0.03681 -0.03267 -2.49095 D103 1.83841 0.00002 0.00765 -0.04584 -0.03799 1.80042 D104 -2.46371 -0.00022 0.01322 -0.06504 -0.05150 -2.51521 D105 1.66442 -0.00019 0.01097 -0.05382 -0.04251 1.62191 D106 -0.32208 0.00012 0.01492 -0.06285 -0.04783 -0.36991 D107 1.80117 0.00001 0.01701 -0.07853 -0.06151 1.73965 D108 -0.35389 0.00004 0.01476 -0.06731 -0.05253 -0.40642 D109 -2.34039 0.00035 0.01871 -0.07634 -0.05784 -2.39824 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.439133 0.001800 NO RMS Displacement 0.106239 0.001200 NO Predicted change in Energy=-7.510625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995468 -0.382856 -0.439702 2 6 0 -2.646060 -0.993364 -0.033136 3 6 0 -1.914627 -0.105689 0.962190 4 6 0 -1.800433 1.301920 0.368477 5 6 0 -2.978593 2.051874 -0.080991 6 6 0 -4.211987 1.132475 -0.229612 7 1 0 -4.158518 -0.606666 -1.512625 8 1 0 -2.768956 -2.007608 0.367380 9 1 0 -3.215634 2.834989 0.680453 10 1 0 -4.820659 1.503050 -1.071872 11 6 0 1.972657 1.193670 -0.131398 12 6 0 0.715988 2.087184 -0.029450 13 6 0 -0.459293 1.314303 0.384646 14 6 0 -0.337941 -0.091251 0.988009 15 6 0 0.448953 -0.967312 0.026502 16 6 0 1.794782 -0.326228 -0.344386 17 1 0 2.603633 1.573987 -0.952591 18 1 0 0.909718 2.878509 0.736527 19 1 0 0.587348 -1.974865 0.439328 20 1 0 1.990985 -0.548690 -1.412228 21 1 0 -2.013935 -1.098793 -0.950568 22 1 0 -4.806392 -0.910454 0.103207 23 1 0 -4.830949 1.262923 0.685742 24 1 0 -2.782672 2.600231 -1.018935 25 1 0 0.540541 2.627455 -0.975683 26 1 0 2.555980 1.339441 0.805023 27 1 0 2.602617 -0.834577 0.220737 28 1 0 -0.152123 -1.097799 -0.909095 29 1 0 0.090791 -0.122049 2.009326 30 1 0 -2.380540 -0.157077 1.966943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535876 0.000000 3 C 2.524286 1.521064 0.000000 4 C 2.882673 2.478852 1.531959 0.000000 5 C 2.662822 3.063713 2.622084 1.467144 0.000000 6 C 1.545072 2.647625 2.869024 2.490384 1.545524 7 H 1.108079 2.150802 3.377978 3.569568 3.241857 8 H 2.189870 1.097364 2.168172 3.448335 4.089545 9 H 3.495342 3.935722 3.227937 2.109602 1.117700 10 H 2.153421 3.469860 3.894929 3.352137 2.162467 11 C 6.180534 5.111293 4.242080 3.807598 5.025329 12 C 5.335469 4.559952 3.565415 2.665964 3.695109 13 C 4.008046 3.206528 2.113748 1.341294 2.666026 14 C 3.937118 2.680291 1.576963 2.112730 3.564938 15 C 4.506862 3.095697 2.684104 3.213425 4.568928 16 C 5.791311 4.501447 3.938971 4.010563 5.339462 17 H 6.902205 5.915739 5.186750 4.605979 5.670036 18 H 6.006736 5.312941 4.115008 3.156899 4.058402 19 H 4.930455 3.411964 3.166557 4.055101 5.403822 20 H 6.067201 4.858170 4.592158 4.579358 5.764705 21 H 2.167954 1.119097 2.157489 2.747524 3.407848 22 H 1.109373 2.166217 3.122148 3.741759 3.485709 23 H 2.161768 3.222011 3.233335 3.047327 2.154425 24 H 3.271879 3.728859 3.464154 2.138999 1.104002 25 H 5.470340 4.914585 4.153706 3.007319 3.676420 26 H 6.887461 5.762440 4.701003 4.378392 5.650139 27 H 6.646425 5.257213 4.635356 4.896254 6.290671 28 H 3.937356 2.645361 2.755433 3.179272 4.312207 29 H 4.771087 3.524372 2.262402 2.880417 4.303078 30 H 2.907045 2.184077 1.108713 2.240601 3.071020 6 7 8 9 10 6 C 0.000000 7 H 2.161849 0.000000 8 H 3.506973 2.725425 0.000000 9 H 2.172439 4.188509 4.873220 0.000000 10 H 1.103273 2.254683 4.313427 2.724116 0.000000 11 C 6.185726 6.537607 5.742809 5.501944 6.865082 12 C 5.023592 5.763458 5.391626 4.064582 5.664126 13 C 3.806978 4.579741 4.045977 3.161866 4.602019 14 C 4.241266 4.595175 3.157125 4.115651 5.184560 15 C 5.118501 4.871115 3.399022 5.321121 5.922661 16 C 6.182415 6.073320 4.915420 6.012308 6.902141 17 H 6.868065 7.127102 6.590513 6.174207 7.425589 18 H 5.496719 6.549210 6.127239 4.125963 6.164367 19 H 5.756445 5.310870 3.357234 6.136408 6.605010 20 H 6.534658 6.150596 5.287011 6.552669 7.122076 21 H 3.213995 2.270977 1.770025 4.424810 3.829099 22 H 2.153519 1.767184 2.329095 4.109996 2.684402 23 H 1.112656 2.963164 3.879374 2.254032 1.773971 24 H 2.195514 3.524326 4.811885 1.769318 2.315167 25 H 5.037669 5.729660 5.851529 4.110316 5.478686 26 H 6.849721 7.365006 6.304698 5.963531 7.613429 27 H 7.107105 6.983512 5.500119 6.894135 7.889256 28 H 4.681700 4.081258 3.050403 5.232454 5.346601 29 H 5.010047 5.540363 3.798614 4.630596 6.021384 30 H 3.137195 3.933285 2.476677 3.362276 4.236106 11 12 13 14 15 11 C 0.000000 12 C 1.545308 0.000000 13 C 2.489023 1.466325 0.000000 14 C 2.871055 2.625180 1.534391 0.000000 15 C 2.648858 3.066657 2.481722 1.520257 0.000000 16 C 1.545022 2.662243 2.881612 2.525669 1.536165 17 H 1.103237 2.163045 3.352187 3.897667 3.472675 18 H 2.172974 1.118235 2.108258 3.231002 3.937865 19 H 3.504915 4.091033 3.452112 2.169151 1.097608 20 H 2.162563 3.238136 3.564178 3.375543 2.150128 21 H 4.671117 4.295508 3.165871 2.753575 2.652879 22 H 7.101964 6.284912 4.891424 4.628285 5.256212 23 H 6.852851 5.653266 4.382313 4.702368 5.769394 24 H 5.037786 3.671910 3.003621 4.153145 4.925820 25 H 2.195339 1.103644 2.138815 3.466869 3.732976 26 H 1.112834 2.154306 3.044540 3.233441 3.219747 27 H 2.152820 3.486925 3.744309 3.128598 2.166476 28 H 3.220300 3.416359 2.754334 2.155614 1.119669 29 H 3.139305 3.070536 2.237250 1.108083 2.185027 30 H 5.017756 4.314022 2.891334 2.266022 3.525312 16 17 18 19 20 16 C 0.000000 17 H 2.152898 0.000000 18 H 3.496005 2.724748 0.000000 19 H 2.188633 4.312447 4.873140 0.000000 20 H 1.108274 2.256626 4.187121 2.726249 0.000000 21 H 3.933273 5.335325 5.216605 3.076684 4.068799 22 H 6.642075 7.886421 6.887036 5.508029 6.973647 23 H 6.891072 7.619311 5.963888 6.316797 7.363572 24 H 5.474693 5.483600 4.097906 5.866436 5.732206 25 H 3.270458 2.316610 1.769459 4.815164 3.518843 26 H 2.162179 1.773835 2.254684 3.872193 2.966557 27 H 1.109226 2.679156 4.113266 2.325802 1.767031 28 H 2.169022 3.838557 4.432449 1.770397 2.268827 29 H 2.912943 4.238381 3.360656 2.478788 3.936978 30 H 4.775372 6.030112 4.642684 3.800831 5.539169 21 22 23 24 25 21 H 0.000000 22 H 2.990607 0.000000 23 H 4.023777 2.250226 0.000000 24 H 3.778678 4.204707 2.981569 0.000000 25 H 4.517842 6.501576 5.785774 3.323606 0.000000 26 H 5.469114 7.730401 7.388288 5.780798 2.981927 27 H 4.770149 7.410330 7.737806 6.506615 4.203480 28 H 1.862274 4.766768 5.477949 4.539525 3.789688 29 H 3.760967 5.313876 5.281434 4.983770 4.083176 30 H 3.087572 3.150531 3.108436 4.084107 4.994535 26 27 28 29 30 26 H 0.000000 27 H 2.251648 0.000000 28 H 4.026433 2.989046 0.000000 29 H 3.108610 3.164810 3.086791 0.000000 30 H 5.287614 5.323542 3.757978 2.471943 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 -2.894618 -0.839075 -0.501678 2 6 0 -1.544550 -1.471373 -0.132311 3 6 0 -0.789102 -0.615195 0.872622 4 6 0 -0.671472 0.805674 0.312093 5 6 0 -1.849723 1.576926 -0.099496 6 6 0 -3.093764 0.672416 -0.250718 7 1 0 -3.076905 -1.034703 -1.577011 8 1 0 -1.670352 -2.494136 0.244968 9 1 0 -2.067297 2.342934 0.684817 10 1 0 -3.712420 1.069163 -1.073559 11 6 0 3.091961 0.676617 -0.251574 12 6 0 1.845378 1.578367 -0.107165 13 6 0 0.669812 0.805826 0.306759 14 6 0 0.787861 -0.615305 0.873156 15 6 0 1.551130 -1.474103 -0.122369 16 6 0 2.896692 -0.835890 -0.499133 17 1 0 3.713169 1.071648 -1.073269 18 1 0 2.058649 2.348671 0.674880 19 1 0 1.686833 -2.492787 0.263132 20 1 0 3.073690 -1.033465 -1.575193 21 1 0 -0.928213 -1.559538 -1.062223 22 1 0 -3.701562 -1.372833 0.041139 23 1 0 -3.696742 0.785526 0.677520 24 1 0 -1.663820 2.146677 -1.026666 25 1 0 1.659769 2.143515 -1.036783 26 1 0 3.691541 0.793921 0.678556 27 1 0 3.708764 -1.365231 0.040051 28 1 0 0.933955 -1.575991 -1.051009 29 1 0 1.232611 -0.675257 1.886296 30 1 0 -1.239300 -0.687429 1.883240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9283406 0.6544437 0.5404472 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 416.0679373762 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002914 0.000058 -0.000379 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.205804182386E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.002654426 0.000565899 -0.001439874 2 6 0.005678490 0.002969427 -0.002856003 3 6 -0.002447213 -0.003063821 0.002718685 4 6 -0.003848697 0.001790400 0.000799847 5 6 -0.000661559 0.001572553 0.003262425 6 6 0.000092013 -0.000227896 0.004127737 7 1 -0.000185186 -0.000493580 -0.000257629 8 1 -0.001717240 -0.002432621 0.000884787 9 1 0.000282209 0.000087128 -0.002485234 10 1 -0.001629584 0.001307859 -0.000631519 11 6 -0.000128289 -0.000326921 0.004199960 12 6 0.000828394 0.001704439 0.003490797 13 6 0.003056739 0.000742611 0.001894112 14 6 0.002687638 -0.001257802 0.002697737 15 6 -0.005970737 0.002584170 -0.003327378 16 6 0.002519766 0.000651580 -0.001489529 17 1 0.001593726 0.001406320 -0.000599949 18 1 -0.000126580 -0.000012241 -0.002663735 19 1 0.001558499 -0.002249109 0.001043200 20 1 0.000234362 -0.000353021 -0.000193957 21 1 -0.001209662 -0.000890480 0.002354040 22 1 0.000542703 -0.000075164 -0.000283335 23 1 0.000602244 -0.000585101 -0.001661633 24 1 0.001189215 -0.000804643 -0.001919441 25 1 -0.001159080 -0.000776299 -0.002101957 26 1 -0.000578859 -0.000655719 -0.001726203 27 1 -0.000507607 -0.000157747 -0.000246027 28 1 0.001434648 -0.000827053 0.002487850 29 1 -0.002454906 -0.000344490 -0.002928464 30 1 0.002978977 0.000151322 -0.003149311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970737 RMS 0.002023058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112878 RMS 0.000830988 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= -1.31D-03 DEPred=-7.51D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 4.1692D+00 2.7764D+00 Trust test= 1.75D+00 RLast= 9.25D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.01620 0.01769 0.02147 0.02168 Eigenvalues --- 0.02179 0.02262 0.02607 0.03300 0.03778 Eigenvalues --- 0.03947 0.03971 0.04215 0.04656 0.04666 Eigenvalues --- 0.05237 0.05264 0.05522 0.05918 0.06041 Eigenvalues --- 0.06058 0.06227 0.06385 0.06460 0.06668 Eigenvalues --- 0.06890 0.06904 0.07231 0.07976 0.08180 Eigenvalues --- 0.08644 0.09070 0.09159 0.09905 0.10007 Eigenvalues --- 0.10090 0.10125 0.10128 0.10140 0.10288 Eigenvalues --- 0.10600 0.10632 0.11716 0.12648 0.13193 Eigenvalues --- 0.13203 0.13426 0.18242 0.18623 0.21209 Eigenvalues --- 0.21480 0.21644 0.29776 0.33314 0.34617 Eigenvalues --- 0.37207 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37323 0.37369 Eigenvalues --- 0.37655 0.39886 0.41603 0.41742 0.41937 Eigenvalues --- 0.42925 0.45107 0.45724 0.46417 0.46457 Eigenvalues --- 0.46499 0.47379 0.53399 0.67472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.16764086D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.73167 0.00000 0.00284 0.00073 0.26475 Iteration 1 RMS(Cart)= 0.12758475 RMS(Int)= 0.00786915 Iteration 2 RMS(Cart)= 0.01089766 RMS(Int)= 0.00072596 Iteration 3 RMS(Cart)= 0.00005432 RMS(Int)= 0.00072432 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90239 0.00278 0.00515 -0.00300 0.00279 2.90518 R2 2.91976 0.00118 0.00014 0.00084 0.00132 2.92108 R3 2.09397 0.00038 0.00073 0.00205 0.00278 2.09675 R4 2.09641 -0.00050 -0.00026 -0.00197 -0.00224 2.09418 R5 2.87439 -0.00026 -0.00281 -0.00162 -0.00429 2.87010 R6 2.07372 0.00276 0.00733 -0.00715 0.00017 2.07389 R7 2.11479 -0.00253 -0.00558 0.00041 -0.00517 2.10962 R8 2.89498 0.00146 -0.00029 0.01240 0.01191 2.90690 R9 2.98003 0.00051 0.00667 -0.01409 -0.00725 2.97278 R10 2.09516 -0.00411 -0.00747 0.00699 -0.00047 2.09469 R11 2.77250 0.00029 -0.00109 0.00384 0.00214 2.77464 R12 2.53468 0.00248 0.00205 0.00065 0.00253 2.53721 R13 2.92062 0.00086 -0.00063 0.00034 -0.00063 2.91999 R14 2.11215 -0.00169 -0.00427 0.00329 -0.00098 2.11117 R15 2.08626 0.00144 0.00435 -0.00431 0.00004 2.08630 R16 2.08488 0.00182 0.00450 -0.00171 0.00279 2.08767 R17 2.10261 -0.00177 -0.00364 0.00110 -0.00254 2.10008 R18 2.92021 0.00078 -0.00044 0.00030 -0.00051 2.91970 R19 2.91967 0.00103 0.00011 0.00088 0.00137 2.92104 R20 2.08482 0.00184 0.00451 -0.00162 0.00289 2.08770 R21 2.10295 -0.00184 -0.00377 0.00105 -0.00273 2.10022 R22 2.77095 0.00066 -0.00043 0.00277 0.00173 2.77268 R23 2.11316 -0.00186 -0.00464 0.00343 -0.00122 2.11194 R24 2.08559 0.00161 0.00459 -0.00376 0.00082 2.08641 R25 2.89958 0.00089 -0.00229 0.01294 0.01048 2.91006 R26 2.87287 -0.00030 -0.00194 -0.00384 -0.00572 2.86715 R27 2.09397 -0.00364 -0.00688 0.00811 0.00123 2.09520 R28 2.90293 0.00269 0.00490 -0.00259 0.00297 2.90590 R29 2.07418 0.00265 0.00711 -0.00688 0.00023 2.07441 R30 2.11587 -0.00275 -0.00599 0.00018 -0.00581 2.11006 R31 2.09433 0.00030 0.00057 0.00191 0.00249 2.09682 R32 2.09613 -0.00042 -0.00013 -0.00198 -0.00211 2.09402 A1 2.06800 0.00000 0.01003 -0.03207 -0.02353 2.04448 A2 1.88106 -0.00016 -0.00177 0.00580 0.00448 1.88554 A3 1.90037 -0.00020 -0.00694 0.01572 0.00935 1.90972 A4 1.88508 0.00018 -0.00054 0.00581 0.00579 1.89086 A5 1.87282 0.00029 -0.00030 0.00859 0.00867 1.88149 A6 1.84444 -0.00012 -0.00175 -0.00112 -0.00308 1.84136 A7 1.94307 0.00008 0.00975 -0.03551 -0.02697 1.91610 A8 1.94508 -0.00068 -0.01557 0.02528 0.01025 1.95533 A9 1.89306 0.00009 0.00657 -0.00570 0.00148 1.89454 A10 1.93308 0.00041 -0.00415 0.01506 0.01135 1.94443 A11 1.89632 0.00022 0.00494 0.00013 0.00572 1.90203 A12 1.84980 -0.00012 -0.00200 0.00166 -0.00075 1.84904 A13 1.89490 -0.00043 0.00602 -0.02825 -0.02273 1.87217 A14 2.09075 0.00002 -0.00236 0.01904 0.01770 2.10845 A15 1.94323 0.00055 0.00553 0.00584 0.01068 1.95391 A16 1.49413 0.00039 -0.00098 0.00198 0.00098 1.49511 A17 2.00989 -0.00018 0.00036 -0.01693 -0.01607 1.99382 A18 1.98859 -0.00047 -0.00926 0.01019 0.00028 1.98887 A19 2.12768 0.00091 0.01205 -0.02032 -0.01011 2.11757 A20 1.64922 -0.00062 0.00022 -0.00161 -0.00138 1.64784 A21 2.50128 -0.00031 -0.01413 0.02372 0.01180 2.51309 A22 1.94575 0.00002 0.00137 -0.01695 -0.01894 1.92681 A23 1.89626 0.00040 0.00642 -0.00071 0.00705 1.90331 A24 1.95160 -0.00060 -0.00840 0.01114 0.00372 1.95531 A25 1.88921 0.00007 0.00611 0.00585 0.01323 1.90244 A26 1.93414 0.00019 -0.00468 0.00363 -0.00013 1.93401 A27 1.84254 -0.00005 -0.00051 -0.00226 -0.00336 1.83918 A28 2.07678 -0.00046 0.00249 -0.02311 -0.02298 2.05380 A29 1.87856 0.00013 -0.00166 0.00253 0.00167 1.88022 A30 1.88053 0.00029 0.00238 0.00873 0.01187 1.89240 A31 1.89007 0.00002 -0.00418 0.00694 0.00343 1.89350 A32 1.87035 0.00042 0.00581 0.00329 0.00993 1.88027 A33 1.85643 -0.00042 -0.00606 0.00421 -0.00227 1.85416 A34 2.07634 -0.00051 0.00253 -0.02302 -0.02292 2.05342 A35 1.89113 0.00001 -0.00458 0.00642 0.00260 1.89373 A36 1.87027 0.00043 0.00591 0.00395 0.01061 1.88088 A37 1.87796 0.00016 -0.00147 0.00176 0.00103 1.87899 A38 1.88096 0.00031 0.00229 0.00924 0.01236 1.89332 A39 1.85605 -0.00042 -0.00587 0.00427 -0.00202 1.85403 A40 1.94515 0.00006 0.00143 -0.01683 -0.01899 1.92615 A41 1.88965 0.00004 0.00586 0.00706 0.01430 1.90395 A42 1.93453 0.00014 -0.00473 0.00190 -0.00188 1.93266 A43 1.89485 0.00045 0.00696 0.00025 0.00857 1.90342 A44 1.95275 -0.00061 -0.00869 0.01106 0.00343 1.95618 A45 1.84254 -0.00005 -0.00050 -0.00265 -0.00376 1.83878 A46 2.50292 -0.00063 -0.01459 0.02769 0.01548 2.51839 A47 1.64623 -0.00012 0.00145 -0.00418 -0.00259 1.64364 A48 2.12997 0.00073 0.01078 -0.02124 -0.01233 2.11764 A49 1.49359 0.00035 -0.00069 0.00379 0.00298 1.49657 A50 2.09657 -0.00021 -0.00536 0.02189 0.01777 2.11434 A51 1.98415 -0.00029 -0.00722 0.00532 -0.00246 1.98169 A52 1.89664 -0.00035 0.00538 -0.02269 -0.01795 1.87869 A53 2.00259 -0.00002 0.00401 -0.01828 -0.01379 1.98880 A54 1.94621 0.00045 0.00405 0.00331 0.00694 1.95314 A55 1.94516 0.00005 0.00901 -0.03652 -0.02882 1.91634 A56 1.93517 0.00031 -0.00501 0.01549 0.01105 1.94621 A57 1.89418 0.00032 0.00592 0.00155 0.00804 1.90222 A58 1.94274 -0.00061 -0.01453 0.02371 0.00973 1.95247 A59 1.89358 0.00007 0.00607 -0.00406 0.00273 1.89631 A60 1.84938 -0.00012 -0.00187 0.00090 -0.00142 1.84796 A61 2.06931 0.00000 0.00946 -0.03122 -0.02329 2.04602 A62 1.88589 0.00014 -0.00090 0.00565 0.00537 1.89126 A63 1.87209 0.00027 -0.00004 0.00813 0.00840 1.88049 A64 1.87964 -0.00009 -0.00111 0.00597 0.00522 1.88486 A65 1.90052 -0.00022 -0.00698 0.01508 0.00876 1.90929 A66 1.84415 -0.00010 -0.00161 -0.00091 -0.00275 1.84141 D1 0.35581 0.00020 -0.01943 0.07052 0.05089 0.40670 D2 2.52359 0.00029 -0.02928 0.08256 0.05315 2.57674 D3 -1.72975 -0.00018 -0.03665 0.09546 0.05900 -1.67075 D4 2.50103 0.00030 -0.01417 0.05983 0.04537 2.54640 D5 -1.61438 0.00040 -0.02401 0.07186 0.04764 -1.56674 D6 0.41547 -0.00008 -0.03139 0.08476 0.05349 0.46895 D7 -1.78935 -0.00002 -0.02046 0.06947 0.04890 -1.74045 D8 0.37843 0.00008 -0.03031 0.08150 0.05116 0.42959 D9 2.40827 -0.00040 -0.03768 0.09440 0.05701 2.46528 D10 0.35324 0.00015 -0.03429 0.12594 0.09140 0.44463 D11 2.50959 -0.00005 -0.03959 0.12034 0.08058 2.59016 D12 -1.77799 -0.00033 -0.04627 0.13078 0.08470 -1.69329 D13 -1.78997 0.00021 -0.03900 0.13673 0.09765 -1.69232 D14 0.36638 0.00001 -0.04430 0.13113 0.08683 0.45321 D15 2.36199 -0.00027 -0.05098 0.14157 0.09095 2.45294 D16 2.51210 0.00012 -0.03658 0.13101 0.09409 2.60619 D17 -1.61473 -0.00008 -0.04188 0.12541 0.08327 -1.53147 D18 0.38088 -0.00036 -0.04856 0.13585 0.08739 0.46826 D19 -0.94367 0.00040 0.04678 -0.14250 -0.09541 -1.03908 D20 -2.61386 0.00017 0.04530 -0.13522 -0.08930 -2.70316 D21 1.28663 0.00024 0.05633 -0.18153 -0.12537 1.16126 D22 -3.11821 0.00092 0.06304 -0.16049 -0.09722 3.06775 D23 1.49478 0.00069 0.06155 -0.15321 -0.09111 1.40367 D24 -0.88791 0.00075 0.07258 -0.19952 -0.12718 -1.01510 D25 1.13995 0.00071 0.06494 -0.17101 -0.10620 1.03375 D26 -0.53023 0.00048 0.06345 -0.16373 -0.10009 -0.63033 D27 -2.91293 0.00054 0.07448 -0.21004 -0.13616 -3.04909 D28 0.96739 -0.00030 -0.01367 0.00233 -0.01168 0.95571 D29 -2.09028 -0.00008 0.00025 -0.01450 -0.01524 -2.10552 D30 3.06163 -0.00019 -0.01588 0.02022 0.00503 3.06666 D31 0.00396 0.00003 -0.00196 0.00339 0.00147 0.00543 D32 -1.22446 -0.00054 -0.02660 0.03031 0.00380 -1.22066 D33 2.00106 -0.00032 -0.01268 0.01349 0.00024 2.00129 D34 1.89736 -0.00029 0.00784 -0.03233 -0.02516 1.87219 D35 -0.00584 -0.00007 0.00266 -0.01078 -0.00809 -0.01393 D36 -2.37671 -0.00020 0.01109 -0.05007 -0.03926 -2.41597 D37 -0.00346 -0.00003 0.00172 -0.00295 -0.00127 -0.00473 D38 -1.90666 0.00020 -0.00346 0.01860 0.01580 -1.89085 D39 2.00566 0.00007 0.00497 -0.02069 -0.01537 1.99029 D40 -2.02141 0.00006 0.00281 0.01350 0.01594 -2.00546 D41 2.35858 0.00028 -0.00237 0.03505 0.03302 2.39160 D42 -0.01229 0.00015 0.00606 -0.00424 0.00185 -0.01045 D43 -0.26487 0.00057 -0.03905 0.18502 0.14582 -0.11905 D44 1.81560 0.00092 -0.02623 0.18151 0.15505 1.97065 D45 -2.44092 0.00076 -0.02787 0.18469 0.15743 -2.28349 D46 2.73639 0.00025 -0.05851 0.20875 0.14960 2.88599 D47 -1.46632 0.00060 -0.04569 0.20524 0.15883 -1.30749 D48 0.56034 0.00044 -0.04733 0.20842 0.16121 0.72156 D49 3.02984 -0.00025 -0.01798 0.02394 0.00482 3.03465 D50 -0.00407 -0.00003 0.00203 -0.00345 -0.00147 -0.00554 D51 0.00763 -0.00006 -0.00290 0.00529 0.00233 0.00995 D52 -3.02628 0.00017 0.01711 -0.02210 -0.00397 -3.03024 D53 -0.39992 -0.00043 0.06072 -0.24534 -0.18413 -0.58404 D54 -2.55060 -0.00028 0.06479 -0.23739 -0.17222 -2.72282 D55 1.73638 -0.00001 0.07101 -0.24732 -0.17633 1.56005 D56 -2.48457 -0.00097 0.04775 -0.23801 -0.18969 -2.67427 D57 1.64793 -0.00082 0.05182 -0.23007 -0.17778 1.47014 D58 -0.34828 -0.00055 0.05804 -0.24000 -0.18190 -0.53017 D59 1.78588 -0.00106 0.04747 -0.24065 -0.19326 1.59262 D60 -0.36481 -0.00090 0.05154 -0.23271 -0.18135 -0.54616 D61 -2.36101 -0.00063 0.05776 -0.24264 -0.18546 -2.54647 D62 0.40343 0.00043 -0.06108 0.24835 0.18684 0.59027 D63 2.48627 0.00104 -0.04759 0.24306 0.19491 2.68118 D64 -1.78372 0.00108 -0.04745 0.24500 0.19765 -1.58607 D65 2.55389 0.00028 -0.06521 0.23894 0.17341 2.72730 D66 -1.64646 0.00089 -0.05172 0.23365 0.18148 -1.46497 D67 0.36674 0.00093 -0.05158 0.23559 0.18422 0.55096 D68 -1.73305 0.00002 -0.07136 0.24903 0.17777 -1.55529 D69 0.34978 0.00063 -0.05787 0.24375 0.18583 0.53562 D70 2.36298 0.00067 -0.05773 0.24568 0.18857 2.55156 D71 -0.36202 -0.00016 0.03479 -0.12915 -0.09394 -0.45596 D72 1.78093 -0.00017 0.03965 -0.13925 -0.09940 1.68153 D73 -2.52143 -0.00009 0.03734 -0.13360 -0.09579 -2.61723 D74 -2.51896 0.00007 0.04045 -0.12224 -0.08154 -2.60050 D75 -0.37601 0.00006 0.04531 -0.13234 -0.08700 -0.46301 D76 1.60481 0.00014 0.04300 -0.12669 -0.08339 1.52142 D77 1.76914 0.00032 0.04686 -0.13262 -0.08586 1.68328 D78 -2.37110 0.00031 0.05173 -0.14272 -0.09132 -2.46242 D79 -0.39028 0.00039 0.04941 -0.13707 -0.08772 -0.47799 D80 -2.75261 -0.00017 0.06627 -0.22462 -0.15769 -2.91030 D81 0.26221 -0.00050 0.04110 -0.19068 -0.14939 0.11283 D82 1.45083 -0.00055 0.05338 -0.22333 -0.16917 1.28166 D83 -1.81753 -0.00087 0.02821 -0.18938 -0.16087 -1.97840 D84 -0.57563 -0.00041 0.05485 -0.22657 -0.17185 -0.74748 D85 2.43919 -0.00073 0.02967 -0.19262 -0.16354 2.27565 D86 0.00395 0.00003 -0.00196 0.00339 0.00147 0.00542 D87 2.10437 -0.00011 -0.00733 0.02547 0.01933 2.12370 D88 -1.98705 0.00019 0.00592 -0.00208 0.00444 -1.98261 D89 -3.06198 0.00029 0.01550 -0.01966 -0.00497 -3.06696 D90 -0.96157 0.00015 0.01013 0.00243 0.01289 -0.94868 D91 1.23020 0.00045 0.02338 -0.02512 -0.00200 1.22820 D92 2.60596 -0.00006 -0.04306 0.13768 0.09402 2.69998 D93 -1.50265 -0.00059 -0.05913 0.15319 0.09356 -1.40908 D94 0.52178 -0.00038 -0.06079 0.16383 0.10296 0.62474 D95 0.93304 -0.00020 -0.04328 0.13833 0.09473 1.02777 D96 3.10763 -0.00072 -0.05935 0.15383 0.09427 -3.08129 D97 -1.15113 -0.00051 -0.06101 0.16448 0.10366 -1.04747 D98 -1.29125 -0.00023 -0.05601 0.17677 0.12088 -1.17037 D99 0.88333 -0.00075 -0.07208 0.19227 0.12042 1.00375 D100 2.90776 -0.00054 -0.07374 0.20292 0.12981 3.03757 D101 -0.34488 -0.00018 0.01778 -0.06606 -0.04794 -0.39282 D102 -2.49095 -0.00029 0.01287 -0.05593 -0.04266 -2.53360 D103 1.80042 -0.00001 0.01869 -0.06554 -0.04663 1.75378 D104 -2.51521 -0.00017 0.02852 -0.07682 -0.04811 -2.56332 D105 1.62191 -0.00028 0.02360 -0.06669 -0.04282 1.57908 D106 -0.36991 0.00000 0.02943 -0.07630 -0.04680 -0.41671 D107 1.73965 0.00028 0.03542 -0.08887 -0.05360 1.68605 D108 -0.40642 0.00017 0.03050 -0.07874 -0.04831 -0.45473 D109 -2.39824 0.00045 0.03633 -0.08835 -0.05229 -2.45053 Item Value Threshold Converged? Maximum Force 0.004113 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.547980 0.001800 NO RMS Displacement 0.128763 0.001200 NO Predicted change in Energy=-9.525742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.058896 -0.380672 -0.363625 2 6 0 -2.664735 -0.977229 -0.110855 3 6 0 -1.910924 -0.116979 0.888381 4 6 0 -1.800277 1.293516 0.284629 5 6 0 -2.990918 2.030257 -0.157431 6 6 0 -4.242602 1.127587 -0.079356 7 1 0 -4.327170 -0.571419 -1.423222 8 1 0 -2.717927 -2.022245 0.220084 9 1 0 -3.139217 2.916040 0.507019 10 1 0 -4.997777 1.513794 -0.787188 11 6 0 1.997072 1.189159 0.019320 12 6 0 0.730401 2.064235 -0.110828 13 6 0 -0.457769 1.306417 0.297523 14 6 0 -0.338063 -0.100461 0.912150 15 6 0 0.470195 -0.954040 -0.047076 16 6 0 1.855983 -0.323831 -0.264025 17 1 0 2.769760 1.587186 -0.662612 18 1 0 0.836005 2.960452 0.548451 19 1 0 0.543260 -1.992299 0.301761 20 1 0 2.157458 -0.512198 -1.315131 21 1 0 -2.103374 -0.989347 -1.075733 22 1 0 -4.809981 -0.932388 0.236013 23 1 0 -4.680346 1.242988 0.935571 24 1 0 -2.868371 2.443862 -1.173688 25 1 0 0.635478 2.464557 -1.135388 26 1 0 2.394738 1.319145 1.048958 27 1 0 2.603301 -0.855080 0.358221 28 1 0 -0.059675 -0.998191 -1.028948 29 1 0 0.089513 -0.109828 1.935077 30 1 0 -2.375926 -0.146253 1.894167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537354 0.000000 3 C 2.500167 1.518793 0.000000 4 C 2.885221 2.461703 1.538264 0.000000 5 C 2.644933 3.025482 2.621208 1.468274 0.000000 6 C 1.545769 2.630762 2.814637 2.474867 1.545193 7 H 1.109550 2.156543 3.374651 3.574902 3.186929 8 H 2.198562 1.097456 2.174376 3.441006 4.079193 9 H 3.531592 3.970446 3.294441 2.115372 1.117182 10 H 2.156363 3.479325 3.872416 3.379544 2.165828 11 C 6.267835 5.142239 4.211140 3.808036 5.061495 12 C 5.383200 4.558229 3.568293 2.674832 3.721767 13 C 4.031315 3.201954 2.118214 1.342632 2.673532 14 C 3.943439 2.688617 1.573127 2.115425 3.566735 15 C 4.576201 3.135664 2.691743 3.211943 4.571379 16 C 5.915991 4.570260 3.944670 4.035477 5.389392 17 H 7.112833 6.034434 5.217141 4.676403 5.799736 18 H 5.996253 5.309915 4.139052 3.130217 4.001109 19 H 4.921373 3.389963 3.143878 4.035968 5.374219 20 H 6.290128 4.992001 4.643640 4.635030 5.857484 21 H 2.168328 1.116361 2.157732 2.674681 3.278570 22 H 1.108190 2.173571 3.081397 3.743705 3.498722 23 H 2.170341 3.176013 3.085682 2.953147 2.160697 24 H 3.170417 3.588167 3.424432 2.142616 1.104022 25 H 5.543293 4.877188 4.152606 3.052980 3.780974 26 H 6.821595 5.675981 4.541692 4.264154 5.564741 27 H 6.717960 5.290288 4.604790 4.900345 6.315564 28 H 4.100945 2.762185 2.807099 3.163401 4.303862 29 H 4.750440 3.538941 2.257736 2.874832 4.295068 30 H 2.825767 2.189531 1.108462 2.234932 3.053599 6 7 8 9 10 6 C 0.000000 7 H 2.167891 0.000000 8 H 3.512227 2.719378 0.000000 9 H 2.181710 4.159259 4.964521 0.000000 10 H 1.104749 2.280870 4.326186 2.663740 0.000000 11 C 6.240757 6.721354 5.708296 5.440719 7.048670 12 C 5.060540 5.852186 5.357219 4.010143 5.794176 13 C 3.807752 4.632439 4.024215 3.134475 4.672395 14 C 4.211485 4.646368 3.136234 4.136407 5.215984 15 C 5.152151 5.005485 3.372915 5.320938 6.044558 16 C 6.271639 6.295746 4.903022 6.003606 7.115096 17 H 7.051570 7.456844 6.627357 6.168459 7.768882 18 H 5.435603 6.558962 6.129072 3.975685 6.157090 19 H 5.725680 5.358689 3.262347 6.139589 6.646922 20 H 6.721368 6.485799 5.329775 6.567176 7.455249 21 H 3.170248 2.289253 1.767399 4.339368 3.837517 22 H 2.159832 1.765352 2.358969 4.204199 2.658196 23 H 1.111312 2.996783 3.876178 2.314701 1.772567 24 H 2.195143 3.358911 4.680956 1.766660 2.355585 25 H 5.167045 5.824764 5.763161 4.141214 5.723526 26 H 6.735285 7.407425 6.163705 5.785189 7.619618 27 H 7.140646 7.161384 5.449479 6.871680 8.043625 28 H 4.787226 4.306866 3.110477 5.211907 5.545571 29 H 4.935215 5.567614 3.805293 4.649722 5.993946 30 H 3.000323 3.872103 2.537491 3.447380 4.101160 11 12 13 14 15 11 C 0.000000 12 C 1.545040 0.000000 13 C 2.473335 1.467238 0.000000 14 C 2.813027 2.621833 1.539935 0.000000 15 C 2.632312 3.030141 2.467697 1.517232 0.000000 16 C 1.545746 2.644478 2.885566 2.499424 1.537739 17 H 1.104764 2.165877 3.378999 3.871252 3.482056 18 H 2.183010 1.117589 2.114863 3.298469 3.976395 19 H 3.509276 4.081754 3.447260 2.174478 1.097728 20 H 2.168202 3.181956 3.570353 3.370153 2.156396 21 H 4.770607 4.276177 3.140761 2.803234 2.771757 22 H 7.133294 6.308398 4.894669 4.598621 5.287804 23 H 6.740202 5.571857 4.270982 4.545418 5.685121 24 H 5.164307 3.771597 3.044543 4.150512 4.894998 25 H 2.194066 1.104079 2.142361 3.423377 3.591455 26 H 1.111390 2.161082 2.949849 3.082564 3.173725 27 H 2.159000 3.500022 3.747786 3.086731 2.173523 28 H 3.180185 3.293269 2.688721 2.156682 1.116594 29 H 2.999379 3.053361 2.233126 1.108733 2.187817 30 H 4.941810 4.307613 2.887706 2.262596 3.538552 16 17 18 19 20 16 C 0.000000 17 H 2.155422 0.000000 18 H 3.533693 2.663070 0.000000 19 H 2.197075 4.324353 4.967524 0.000000 20 H 1.109591 2.282128 4.156738 2.722254 0.000000 21 H 4.096131 5.527805 5.184480 3.147710 4.294144 22 H 6.712337 8.037926 6.865055 5.457557 7.150371 23 H 6.827705 7.627368 5.790482 6.176962 7.409582 24 H 5.550417 5.725697 4.117648 5.787546 5.832431 25 H 3.166073 2.355516 1.766759 4.683745 3.348104 26 H 2.171072 1.772557 2.318198 3.866773 2.999839 27 H 1.108106 2.652258 4.209252 2.353768 1.765348 28 H 2.170165 3.850205 4.354456 1.767078 2.287743 29 H 2.828828 4.100192 3.450594 2.533240 3.873261 30 H 4.753776 6.001668 4.666805 3.803326 5.566424 21 22 23 24 25 21 H 0.000000 22 H 3.008263 0.000000 23 H 3.958465 2.288765 0.000000 24 H 3.518769 4.142000 3.028915 0.000000 25 H 4.408438 6.563003 5.834303 3.504119 0.000000 26 H 5.484201 7.591986 7.076402 5.822838 3.029576 27 H 4.922098 7.414692 7.601759 6.570308 4.138017 28 H 2.044254 4.916286 5.498438 4.444935 3.533440 29 H 3.827177 5.250568 5.057735 4.993478 4.043921 30 H 3.099258 3.048295 2.856440 4.045111 5.006305 26 27 28 29 30 26 H 0.000000 27 H 2.290823 0.000000 28 H 3.963822 3.006021 0.000000 29 H 2.853285 3.059576 3.097885 0.000000 30 H 5.061719 5.258732 3.825626 2.466047 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 -2.956359 -0.836786 -0.414315 2 6 0 -1.563658 -1.450997 -0.198473 3 6 0 -0.786386 -0.621372 0.808653 4 6 0 -0.672953 0.802218 0.237006 5 6 0 -1.863957 1.559390 -0.168001 6 6 0 -3.122159 0.665717 -0.091208 7 1 0 -3.243226 -0.999780 -1.473674 8 1 0 -1.620782 -2.503166 0.108262 9 1 0 -1.993774 2.430196 0.519707 10 1 0 -3.885119 1.075164 -0.777294 11 6 0 3.118595 0.672169 -0.092219 12 6 0 1.857787 1.560789 -0.180911 13 6 0 0.669651 0.803460 0.228447 14 6 0 0.786738 -0.618722 0.807317 15 6 0 1.571972 -1.455840 -0.184969 16 6 0 2.959627 -0.832341 -0.409252 17 1 0 3.883761 1.079899 -0.776894 18 1 0 1.981839 2.440005 0.497762 19 1 0 1.641432 -2.502750 0.137771 20 1 0 3.242571 -0.997975 -1.469299 21 1 0 -1.017935 -1.444704 -1.172336 22 1 0 -3.702601 -1.396363 0.184084 23 1 0 -3.542574 0.760427 0.933144 24 1 0 -1.754034 1.996209 -1.175954 25 1 0 1.750025 1.986367 -1.193957 26 1 0 3.533815 0.774047 0.933648 27 1 0 3.712081 -1.384664 0.187953 28 1 0 1.026093 -1.471940 -1.158899 29 1 0 1.230525 -0.656244 1.822667 30 1 0 -1.235479 -0.670840 1.820857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096113 0.6448444 0.5324777 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 416.1849013238 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000002 -0.000171 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.190290885557E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.003099050 0.000305843 -0.002979681 2 6 0.003879930 0.001651763 -0.002210537 3 6 -0.000561463 0.001083542 0.001700806 4 6 -0.000249607 0.001768113 0.002034783 5 6 -0.000368093 0.002183070 0.003412384 6 6 -0.000476537 0.000098609 0.001741064 7 1 0.000166656 -0.000146272 0.000577227 8 1 -0.001930424 -0.001945631 0.001086609 9 1 -0.000615494 -0.000867459 -0.002320539 10 1 -0.001259642 0.001170089 0.000211095 11 6 0.000524222 0.000074064 0.001747902 12 6 0.000497341 0.002554465 0.003175309 13 6 -0.000520489 0.000322617 0.003422534 14 6 0.000382672 0.001685093 0.002618254 15 6 -0.003764933 0.001393293 -0.002937932 16 6 0.003093014 0.000388210 -0.002963642 17 1 0.001252957 0.001278741 0.000263214 18 1 0.000799585 -0.001060982 -0.002367527 19 1 0.001731699 -0.001807394 0.001238607 20 1 -0.000169854 -0.000066125 0.000588362 21 1 -0.000756071 -0.001398665 0.002055559 22 1 0.000676622 0.000093762 0.000103766 23 1 0.000756757 -0.000836977 -0.001326172 24 1 0.001378419 -0.001257276 -0.001933227 25 1 -0.001381936 -0.001257016 -0.001988619 26 1 -0.000758877 -0.000911402 -0.001386263 27 1 -0.000643568 0.000013006 0.000098405 28 1 0.000928189 -0.001209862 0.002164937 29 1 -0.002577637 -0.001698025 -0.002907586 30 1 0.003065611 -0.001601197 -0.002919091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879930 RMS 0.001731113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892439 RMS 0.000806139 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= -1.55D-03 DEPred=-9.53D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 4.6693D+00 3.4527D+00 Trust test= 1.63D+00 RLast= 1.15D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.01494 0.01628 0.01730 0.02153 Eigenvalues --- 0.02195 0.02323 0.02696 0.03297 0.03763 Eigenvalues --- 0.03836 0.03991 0.04240 0.04785 0.04797 Eigenvalues --- 0.05280 0.05380 0.05506 0.05875 0.06052 Eigenvalues --- 0.06062 0.06256 0.06406 0.06552 0.06681 Eigenvalues --- 0.06906 0.06917 0.07122 0.08004 0.08073 Eigenvalues --- 0.08629 0.08855 0.08934 0.09773 0.09877 Eigenvalues --- 0.09903 0.09937 0.09943 0.09947 0.10264 Eigenvalues --- 0.10394 0.10444 0.11527 0.12590 0.13070 Eigenvalues --- 0.13075 0.13451 0.18177 0.18669 0.20977 Eigenvalues --- 0.21126 0.21394 0.29812 0.33187 0.34478 Eigenvalues --- 0.36597 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37234 0.37301 0.37345 Eigenvalues --- 0.37407 0.37745 0.40363 0.41169 0.41322 Eigenvalues --- 0.42753 0.43854 0.45409 0.46212 0.46453 Eigenvalues --- 0.46502 0.46556 0.52860 0.67217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.87025479D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.71712 0.00328 0.00118 0.00026 0.27815 Iteration 1 RMS(Cart)= 0.02813056 RMS(Int)= 0.00161856 Iteration 2 RMS(Cart)= 0.00068864 RMS(Int)= 0.00151789 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00151789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90518 0.00264 0.00285 0.00755 0.00978 2.91496 R2 2.92108 0.00098 -0.00028 0.00094 -0.00002 2.92106 R3 2.09675 -0.00057 -0.00090 0.00076 -0.00014 2.09660 R4 2.09418 -0.00045 0.00034 -0.00246 -0.00212 2.09206 R5 2.87010 0.00105 0.00106 -0.00358 -0.00186 2.86825 R6 2.07389 0.00227 0.00575 0.00456 0.01031 2.08420 R7 2.10962 -0.00214 -0.00236 -0.00964 -0.01199 2.09763 R8 2.90690 0.00057 -0.00524 0.01124 0.00581 2.91270 R9 2.97278 -0.00035 0.00699 -0.00361 0.00348 2.97626 R10 2.09469 -0.00389 -0.00592 -0.00394 -0.00986 2.08483 R11 2.77464 0.00073 -0.00166 0.00299 0.00171 2.77635 R12 2.53721 -0.00025 0.00228 0.00073 0.00291 2.54012 R13 2.91999 0.00098 -0.00007 -0.00151 -0.00109 2.91890 R14 2.11117 -0.00199 -0.00332 -0.00557 -0.00888 2.10228 R15 2.08630 0.00146 0.00327 0.00394 0.00721 2.09351 R16 2.08767 0.00113 0.00229 0.00472 0.00701 2.09469 R17 2.10008 -0.00160 -0.00230 -0.00502 -0.00732 2.09276 R18 2.91970 0.00096 -0.00006 -0.00126 -0.00076 2.91894 R19 2.92104 0.00092 -0.00036 0.00103 0.00006 2.92109 R20 2.08770 0.00117 0.00228 0.00488 0.00716 2.09486 R21 2.10022 -0.00166 -0.00235 -0.00534 -0.00769 2.09254 R22 2.77268 0.00121 -0.00086 0.00338 0.00290 2.77557 R23 2.11194 -0.00217 -0.00355 -0.00623 -0.00978 2.10216 R24 2.08641 0.00151 0.00316 0.00466 0.00781 2.09422 R25 2.91006 -0.00006 -0.00608 0.00835 0.00200 2.91206 R26 2.86715 0.00135 0.00198 -0.00383 -0.00128 2.86587 R27 2.09520 -0.00366 -0.00616 -0.00241 -0.00857 2.08663 R28 2.90590 0.00264 0.00262 0.00773 0.00973 2.91563 R29 2.07441 0.00222 0.00551 0.00459 0.01010 2.08451 R30 2.11006 -0.00230 -0.00246 -0.01051 -0.01297 2.09709 R31 2.09682 -0.00059 -0.00090 0.00043 -0.00047 2.09636 R32 2.09402 -0.00039 0.00042 -0.00230 -0.00188 2.09214 A1 2.04448 -0.00022 0.01488 -0.01602 0.00306 2.04753 A2 1.88554 -0.00019 -0.00272 0.00438 0.00134 1.88688 A3 1.90972 -0.00007 -0.00853 0.00159 -0.00906 1.90066 A4 1.89086 0.00041 -0.00150 0.00687 0.00349 1.89435 A5 1.88149 0.00004 -0.00381 0.00585 0.00129 1.88278 A6 1.84136 0.00005 0.00034 -0.00138 -0.00037 1.84099 A7 1.91610 0.00041 0.01754 -0.01542 0.00670 1.92280 A8 1.95533 -0.00067 -0.01593 -0.00206 -0.01974 1.93559 A9 1.89454 -0.00020 0.00353 0.00352 0.00629 1.90082 A10 1.94443 0.00035 -0.00650 0.00691 -0.00203 1.94240 A11 1.90203 0.00010 0.00202 0.00966 0.01151 1.91354 A12 1.84904 0.00001 -0.00137 -0.00159 -0.00223 1.84681 A13 1.87217 -0.00004 0.01631 -0.01159 0.00656 1.87873 A14 2.10845 0.00038 -0.00254 0.02029 0.01596 2.12441 A15 1.95391 -0.00024 -0.00565 0.00751 0.00313 1.95703 A16 1.49511 0.00007 -0.00044 0.00015 -0.00032 1.49479 A17 1.99382 0.00029 0.00669 -0.01197 -0.00625 1.98758 A18 1.98887 -0.00031 -0.00945 -0.01044 -0.01930 1.96956 A19 2.11757 0.00040 0.01115 -0.00133 0.01360 2.13117 A20 1.64784 -0.00032 0.00003 -0.00115 -0.00111 1.64673 A21 2.51309 -0.00013 -0.01284 0.00007 -0.01697 2.49612 A22 1.92681 0.00055 0.00916 -0.01605 -0.00025 1.92656 A23 1.90331 0.00061 0.00277 0.01863 0.01951 1.92282 A24 1.95531 -0.00103 -0.00887 -0.00936 -0.02081 1.93450 A25 1.90244 -0.00044 -0.00194 0.01715 0.01275 1.91519 A26 1.93401 0.00003 -0.00276 -0.00752 -0.01203 1.92198 A27 1.83918 0.00028 0.00134 -0.00055 0.00190 1.84108 A28 2.05380 -0.00027 0.01044 -0.02235 -0.00703 2.04677 A29 1.88022 0.00020 -0.00109 0.00476 0.00237 1.88259 A30 1.89240 0.00006 -0.00350 0.00971 0.00462 1.89702 A31 1.89350 0.00017 -0.00372 0.00287 -0.00310 1.89040 A32 1.88027 0.00006 -0.00015 0.01110 0.01031 1.89059 A33 1.85416 -0.00024 -0.00341 -0.00493 -0.00761 1.84655 A34 2.05342 -0.00037 0.01028 -0.02289 -0.00768 2.04574 A35 1.89373 0.00019 -0.00370 0.00215 -0.00384 1.88989 A36 1.88088 0.00007 -0.00032 0.01181 0.01086 1.89174 A37 1.87899 0.00026 -0.00062 0.00472 0.00280 1.88179 A38 1.89332 0.00009 -0.00370 0.01005 0.00472 1.89804 A39 1.85403 -0.00024 -0.00335 -0.00460 -0.00722 1.84681 A40 1.92615 0.00061 0.00919 -0.01619 -0.00032 1.92583 A41 1.90395 -0.00048 -0.00259 0.01793 0.01285 1.91681 A42 1.93266 0.00003 -0.00204 -0.00875 -0.01260 1.92005 A43 1.90342 0.00061 0.00259 0.02020 0.02088 1.92431 A44 1.95618 -0.00107 -0.00896 -0.01011 -0.02170 1.93449 A45 1.83878 0.00030 0.00149 -0.00071 0.00192 1.84070 A46 2.51839 -0.00067 -0.01517 0.00250 -0.01697 2.50142 A47 1.64364 0.00028 0.00190 -0.00086 0.00111 1.64475 A48 2.11764 0.00035 0.01116 -0.00377 0.01129 2.12894 A49 1.49657 -0.00002 -0.00148 0.00185 0.00034 1.49691 A50 2.11434 0.00025 -0.00447 0.01814 0.01194 2.12628 A51 1.98169 -0.00013 -0.00676 -0.01033 -0.01659 1.96510 A52 1.87869 -0.00012 0.01368 -0.00920 0.00620 1.88489 A53 1.98880 0.00036 0.00776 -0.00774 -0.00084 1.98795 A54 1.95314 -0.00022 -0.00456 0.00389 0.00048 1.95362 A55 1.91634 0.00047 0.01791 -0.01710 0.00506 1.92140 A56 1.94621 0.00022 -0.00729 0.00595 -0.00366 1.94256 A57 1.90222 0.00011 0.00179 0.01175 0.01338 1.91560 A58 1.95247 -0.00058 -0.01483 -0.00160 -0.01814 1.93433 A59 1.89631 -0.00029 0.00263 0.00407 0.00604 1.90235 A60 1.84796 0.00005 -0.00094 -0.00187 -0.00211 1.84584 A61 2.04602 -0.00024 0.01437 -0.01645 0.00205 2.04807 A62 1.89126 0.00038 -0.00167 0.00631 0.00279 1.89406 A63 1.88049 0.00006 -0.00347 0.00606 0.00184 1.88234 A64 1.88486 -0.00015 -0.00250 0.00534 0.00255 1.88741 A65 1.90929 -0.00007 -0.00833 0.00116 -0.00930 1.89999 A66 1.84141 0.00005 0.00030 -0.00105 -0.00009 1.84132 D1 0.40670 -0.00024 -0.03504 0.02948 -0.00431 0.40239 D2 2.57674 0.00003 -0.04248 0.02560 -0.01598 2.56076 D3 -1.67075 -0.00048 -0.05100 0.02466 -0.02619 -1.69694 D4 2.54640 0.00000 -0.02840 0.03076 0.00365 2.55005 D5 -1.56674 0.00027 -0.03583 0.02689 -0.00802 -1.57476 D6 0.46895 -0.00024 -0.04436 0.02594 -0.01823 0.45072 D7 -1.74045 -0.00008 -0.03364 0.03230 -0.00074 -1.74120 D8 0.42959 0.00019 -0.04107 0.02842 -0.01241 0.41718 D9 2.46528 -0.00032 -0.04960 0.02747 -0.02263 2.44266 D10 0.44463 -0.00023 -0.06032 0.06794 0.00931 0.45394 D11 2.59016 -0.00003 -0.05863 0.05965 0.00209 2.59225 D12 -1.69329 -0.00017 -0.06485 0.06122 -0.00326 -1.69655 D13 -1.69232 -0.00016 -0.06644 0.06799 0.00242 -1.68990 D14 0.45321 0.00005 -0.06474 0.05970 -0.00480 0.44841 D15 2.45294 -0.00010 -0.07097 0.06127 -0.01015 2.44279 D16 2.60619 -0.00045 -0.06422 0.06324 0.00046 2.60665 D17 -1.53147 -0.00024 -0.06252 0.05495 -0.00676 -1.53822 D18 0.46826 -0.00038 -0.06875 0.05652 -0.01211 0.45616 D19 -1.03908 0.00075 0.07406 -0.04793 0.02565 -1.01343 D20 -2.70316 0.00056 0.06534 -0.04831 0.01584 -2.68732 D21 1.16126 0.00093 0.09103 -0.06649 0.02459 1.18585 D22 3.06775 0.00108 0.08681 -0.03899 0.04760 3.11535 D23 1.40367 0.00088 0.07809 -0.03937 0.03779 1.44146 D24 -1.01510 0.00125 0.10378 -0.05755 0.04654 -0.96855 D25 1.03375 0.00081 0.09099 -0.04696 0.04446 1.07822 D26 -0.63033 0.00061 0.08227 -0.04733 0.03466 -0.59567 D27 -3.04909 0.00098 0.10796 -0.06552 0.04341 -3.00568 D28 0.95571 -0.00081 -0.01398 -0.04095 -0.05332 0.90240 D29 -2.10552 -0.00039 -0.00117 -0.02045 -0.01969 -2.12521 D30 3.06666 -0.00040 -0.01496 -0.02069 -0.03594 3.03072 D31 0.00543 0.00003 -0.00214 -0.00019 -0.00231 0.00312 D32 -1.22066 -0.00067 -0.02486 -0.03358 -0.05804 -1.27870 D33 2.00129 -0.00024 -0.01204 -0.01308 -0.02441 1.97688 D34 1.87219 0.00001 0.02034 -0.01107 0.01136 1.88356 D35 -0.01393 0.00013 0.00580 -0.00356 0.00235 -0.01158 D36 -2.41597 0.00038 0.02742 -0.01993 0.00876 -2.40721 D37 -0.00473 -0.00003 0.00187 0.00018 0.00201 -0.00272 D38 -1.89085 0.00010 -0.01267 0.00770 -0.00700 -1.89786 D39 1.99029 0.00034 0.00894 -0.00868 -0.00059 1.98969 D40 -2.00546 -0.00034 -0.00415 0.01454 0.01117 -1.99429 D41 2.39160 -0.00022 -0.01869 0.02206 0.00216 2.39376 D42 -0.01045 0.00003 0.00292 0.00568 0.00857 -0.00188 D43 -0.11905 0.00037 -0.07703 0.13055 0.05445 -0.06460 D44 1.97065 0.00055 -0.07181 0.15349 0.08263 2.05328 D45 -2.28349 0.00067 -0.07365 0.15893 0.08464 -2.19885 D46 2.88599 -0.00034 -0.09542 0.09555 0.00134 2.88733 D47 -1.30749 -0.00016 -0.09021 0.11848 0.02952 -1.27797 D48 0.72156 -0.00004 -0.09205 0.12392 0.03153 0.75308 D49 3.03465 -0.00062 -0.01736 -0.03079 -0.04784 2.98681 D50 -0.00554 -0.00003 0.00219 0.00022 0.00236 -0.00319 D51 0.00995 -0.00004 -0.00288 -0.00079 -0.00389 0.00607 D52 -3.03024 0.00054 0.01667 0.03022 0.04631 -2.98393 D53 -0.58404 0.00001 0.11214 -0.14375 -0.03184 -0.61588 D54 -2.72282 -0.00022 0.10908 -0.13621 -0.02735 -2.75017 D55 1.56005 -0.00006 0.11496 -0.13760 -0.02216 1.53789 D56 -2.67427 -0.00081 0.10423 -0.16758 -0.06402 -2.73829 D57 1.47014 -0.00103 0.10117 -0.16005 -0.05953 1.41061 D58 -0.53017 -0.00087 0.10705 -0.16144 -0.05434 -0.58451 D59 1.59262 -0.00091 0.10526 -0.17273 -0.06690 1.52571 D60 -0.54616 -0.00113 0.10220 -0.16519 -0.06242 -0.60858 D61 -2.54647 -0.00097 0.10808 -0.16659 -0.05723 -2.60370 D62 0.59027 0.00002 -0.11329 0.14641 0.03327 0.62354 D63 2.68118 0.00084 -0.10601 0.17257 0.06721 2.74839 D64 -1.58607 0.00093 -0.10684 0.17726 0.06982 -1.51624 D65 2.72730 0.00026 -0.10970 0.13784 0.02831 2.75561 D66 -1.46497 0.00107 -0.10242 0.16400 0.06225 -1.40272 D67 0.55096 0.00117 -0.10325 0.16869 0.06486 0.61582 D68 -1.55529 0.00010 -0.11560 0.13963 0.02348 -1.53181 D69 0.53562 0.00092 -0.10832 0.16579 0.05742 0.59304 D70 2.55156 0.00102 -0.10915 0.17047 0.06003 2.61159 D71 -0.45596 0.00025 0.06158 -0.07029 -0.01049 -0.46644 D72 1.68153 0.00019 0.06747 -0.06984 -0.00327 1.67826 D73 -2.61723 0.00046 0.06529 -0.06489 -0.00105 -2.61828 D74 -2.60050 0.00004 0.05958 -0.06065 -0.00220 -2.60269 D75 -0.46301 -0.00001 0.06547 -0.06020 0.00502 -0.45799 D76 1.52142 0.00026 0.06330 -0.05525 0.00724 1.52866 D77 1.68328 0.00015 0.06560 -0.06275 0.00243 1.68570 D78 -2.46242 0.00009 0.07150 -0.06230 0.00964 -2.45278 D79 -0.47799 0.00037 0.06932 -0.05735 0.01186 -0.46613 D80 -2.91030 0.00043 0.10427 -0.09585 0.00723 -2.90307 D81 0.11283 -0.00028 0.07993 -0.13186 -0.05279 0.06004 D82 1.28166 0.00026 0.09998 -0.12064 -0.02195 1.25971 D83 -1.97840 -0.00044 0.07564 -0.15665 -0.08197 -2.06037 D84 -0.74748 0.00015 0.10179 -0.12644 -0.02429 -0.77176 D85 2.27565 -0.00056 0.07745 -0.16244 -0.08431 2.19134 D86 0.00542 0.00003 -0.00214 -0.00019 -0.00230 0.00312 D87 2.12370 0.00027 -0.00581 0.01857 0.01112 2.13482 D88 -1.98261 0.00014 0.00516 0.01124 0.01589 -1.96673 D89 -3.06696 0.00051 0.01448 0.02054 0.03503 -3.03193 D90 -0.94868 0.00075 0.01081 0.03930 0.04844 -0.90023 D91 1.22820 0.00062 0.02178 0.03197 0.05321 1.28141 D92 2.69998 -0.00063 -0.06606 0.05320 -0.01160 2.68838 D93 -1.40908 -0.00088 -0.07770 0.04293 -0.03380 -1.44289 D94 0.62474 -0.00063 -0.08196 0.05130 -0.03032 0.59441 D95 1.02777 -0.00062 -0.07108 0.04990 -0.02069 1.00708 D96 -3.08129 -0.00088 -0.08272 0.03963 -0.04289 -3.12418 D97 -1.04747 -0.00062 -0.08698 0.04800 -0.03941 -1.08688 D98 -1.17037 -0.00084 -0.08828 0.06381 -0.02447 -1.19485 D99 1.00375 -0.00110 -0.09991 0.05354 -0.04667 0.95707 D100 3.03757 -0.00084 -0.10417 0.06191 -0.04319 2.99437 D101 -0.39282 0.00025 0.03260 -0.02794 0.00346 -0.38936 D102 -2.53360 0.00003 0.02637 -0.02895 -0.00385 -2.53746 D103 1.75378 0.00009 0.03144 -0.03115 -0.00032 1.75347 D104 -2.56332 0.00003 0.04002 -0.02196 0.01724 -2.54608 D105 1.57908 -0.00018 0.03379 -0.02297 0.00992 1.58900 D106 -0.41671 -0.00013 0.03886 -0.02518 0.01346 -0.40325 D107 1.68605 0.00049 0.04793 -0.02126 0.02656 1.71261 D108 -0.45473 0.00027 0.04170 -0.02227 0.01924 -0.43549 D109 -2.45053 0.00033 0.04677 -0.02448 0.02278 -2.42775 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.110983 0.001800 NO RMS Displacement 0.028015 0.001200 NO Predicted change in Energy=-8.579826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074330 -0.361709 -0.364810 2 6 0 -2.684281 -0.981632 -0.114096 3 6 0 -1.910639 -0.143904 0.887623 4 6 0 -1.801588 1.283852 0.317239 5 6 0 -2.977392 2.028892 -0.152746 6 6 0 -4.242232 1.146239 -0.069405 7 1 0 -4.348340 -0.546324 -1.423947 8 1 0 -2.775060 -2.027545 0.223890 9 1 0 -3.119263 2.947239 0.458910 10 1 0 -4.995370 1.549327 -0.775794 11 6 0 1.996442 1.207928 0.032978 12 6 0 0.717802 2.064156 -0.100628 13 6 0 -0.457583 1.297705 0.333317 14 6 0 -0.335948 -0.125740 0.910963 15 6 0 0.487836 -0.954782 -0.055475 16 6 0 1.870038 -0.302982 -0.268011 17 1 0 2.767176 1.625658 -0.645521 18 1 0 0.819043 2.990698 0.506610 19 1 0 0.594521 -1.994135 0.298267 20 1 0 2.177340 -0.479815 -1.319173 21 1 0 -2.129493 -1.021214 -1.074709 22 1 0 -4.825444 -0.911139 0.234820 23 1 0 -4.682543 1.263275 0.939977 24 1 0 -2.829009 2.385132 -1.191196 25 1 0 0.599534 2.408334 -1.147381 26 1 0 2.396075 1.334467 1.057889 27 1 0 2.616314 -0.836134 0.352084 28 1 0 -0.034378 -1.021014 -1.032414 29 1 0 0.073514 -0.159150 1.935893 30 1 0 -2.353529 -0.188952 1.897063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542530 0.000000 3 C 2.509499 1.517811 0.000000 4 C 2.887631 2.469335 1.541336 0.000000 5 C 2.638790 3.025006 2.634649 1.469179 0.000000 6 C 1.545756 2.637621 2.831377 2.474908 1.544616 7 H 1.109475 2.162012 3.383442 3.587090 3.182324 8 H 2.193098 1.102909 2.176205 3.452783 4.078906 9 H 3.541159 3.994193 3.346601 2.126781 1.112481 10 H 2.160852 3.490664 3.892243 3.386066 2.165734 11 C 6.283014 5.169620 4.221747 3.809410 5.044552 12 C 5.377652 4.566309 3.572236 2.670359 3.695730 13 C 4.040036 3.217723 2.120581 1.344173 2.668395 14 C 3.957117 2.701474 1.574968 2.118386 3.570874 15 C 4.610941 3.172772 2.701784 3.223641 4.573793 16 C 5.945446 4.607177 3.956553 4.042449 5.380381 17 H 7.129841 6.066198 5.231045 4.681597 5.779749 18 H 5.995257 5.332726 4.173975 3.133192 3.971492 19 H 4.990256 3.456263 3.169625 4.060407 5.398771 20 H 6.325198 5.033825 4.657720 4.649757 5.850250 21 H 2.172854 1.110016 2.160629 2.712631 3.297286 22 H 1.107069 2.170551 3.083974 3.737443 3.494179 23 H 2.170936 3.184922 3.109075 2.947563 2.165122 24 H 3.127119 3.537823 3.400135 2.131616 1.107837 25 H 5.489131 4.831458 4.117782 3.029019 3.731980 26 H 6.838657 5.705076 4.556573 4.262805 5.551758 27 H 6.745645 5.323044 4.610779 4.900348 6.304980 28 H 4.147479 2.804789 2.824219 3.202655 4.328634 29 H 4.747512 3.533322 2.244095 2.866758 4.296274 30 H 2.847291 2.186892 1.103245 2.229267 3.083789 6 7 8 9 10 6 C 0.000000 7 H 2.170441 0.000000 8 H 3.508778 2.717460 0.000000 9 H 2.187184 4.154608 4.992213 0.000000 10 H 1.108460 2.287030 4.327027 2.645454 0.000000 11 C 6.239819 6.742128 5.768185 5.420062 7.046709 12 C 5.044352 5.850776 5.389565 3.976932 5.775919 13 C 3.809028 4.650420 4.054622 3.133892 4.678136 14 C 4.223518 4.661328 3.168311 4.170659 5.230795 15 C 5.175715 5.042634 3.446063 5.338682 6.070830 16 C 6.284865 6.329583 4.979258 5.998790 7.129006 17 H 7.049365 7.480242 6.694636 6.133231 7.764015 18 H 5.417594 6.552818 6.179018 3.938836 6.126134 19 H 5.778522 5.430843 3.370567 6.183461 6.704970 20 H 6.739204 6.526860 5.413204 6.554410 7.473985 21 H 3.189382 2.295816 1.765168 4.368095 3.861384 22 H 2.159976 1.764150 2.334643 4.224731 2.665353 23 H 1.107440 2.995743 3.870500 2.347553 1.767358 24 H 2.188714 3.309981 4.634339 1.767219 2.358866 25 H 5.118360 5.769571 5.739798 4.086568 5.672647 26 H 6.735974 7.428595 6.224092 5.777437 7.618532 27 H 7.151720 7.193378 5.522934 6.871839 8.056070 28 H 4.830156 4.357625 3.178480 5.242861 5.593205 29 H 4.934665 5.566976 3.812640 4.693076 5.997143 30 H 3.035939 3.890513 2.521432 3.534165 4.140664 11 12 13 14 15 11 C 0.000000 12 C 1.544635 0.000000 13 C 2.473965 1.468770 0.000000 14 C 2.826584 2.632366 1.540995 0.000000 15 C 2.638377 3.028021 2.473595 1.516554 0.000000 16 C 1.545775 2.637993 2.888185 2.507543 1.542886 17 H 1.108553 2.165438 3.385964 3.888370 3.493167 18 H 2.188347 1.112415 2.127447 3.348088 3.999056 19 H 3.505563 4.079711 3.456062 2.175332 1.103073 20 H 2.170141 3.175987 3.582334 3.378683 2.162626 21 H 4.818650 4.309922 3.186723 2.821626 2.809566 22 H 7.146280 6.300197 4.895600 4.607558 5.321384 23 H 6.740516 5.557697 4.268432 4.563232 5.713451 24 H 5.115603 3.724545 3.021638 4.115690 4.842143 25 H 2.187596 1.108213 2.131539 3.396092 3.537695 26 H 1.107322 2.165920 2.944440 3.101249 3.181449 27 H 2.159689 3.495851 3.741986 3.087533 2.170392 28 H 3.198042 3.309422 2.724111 2.160827 1.109731 29 H 3.031112 3.083118 2.229964 1.104199 2.184088 30 H 4.934403 4.301202 2.872292 2.246557 3.531608 16 17 18 19 20 16 C 0.000000 17 H 2.160330 0.000000 18 H 3.543015 2.643097 0.000000 19 H 2.192627 4.325976 4.994234 0.000000 20 H 1.109345 2.287953 4.150050 2.722975 0.000000 21 H 4.142809 5.582786 5.223971 3.201858 4.347607 22 H 6.741823 8.053461 6.867200 5.527471 7.186092 23 H 6.844612 7.625185 5.782668 6.234575 7.429678 24 H 5.491746 5.673787 4.069096 5.754741 5.769561 25 H 3.120690 2.358627 1.767206 4.633752 3.295511 26 H 2.171628 1.767517 2.352454 3.860339 2.998315 27 H 1.107112 2.660525 4.230685 2.330560 1.764302 28 H 2.174093 3.873405 4.380725 1.764424 2.294957 29 H 2.846995 4.135826 3.538390 2.514048 3.889006 30 H 4.747532 5.998263 4.701994 3.808653 5.563951 21 22 23 24 25 21 H 0.000000 22 H 2.999189 0.000000 23 H 3.974407 2.290359 0.000000 24 H 3.479380 4.109097 3.039087 0.000000 25 H 4.383454 6.508438 5.793838 3.428901 0.000000 26 H 5.529736 7.607269 7.079958 5.784790 3.040389 27 H 4.959100 7.443060 7.617509 6.512281 4.103945 28 H 2.095541 4.957042 5.541997 4.408741 3.489339 29 H 3.828854 5.240127 5.063123 4.967565 4.046634 30 H 3.094233 3.065122 2.906765 4.048374 4.973440 26 27 28 29 30 26 H 0.000000 27 H 2.293071 0.000000 28 H 3.978035 2.996195 0.000000 29 H 2.897598 3.071252 3.092781 0.000000 30 H 5.058039 5.244535 3.827874 2.427536 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 -2.972146 -0.816212 -0.418767 2 6 0 -1.584093 -1.454317 -0.205396 3 6 0 -0.786553 -0.647348 0.802812 4 6 0 -0.673371 0.792383 0.264220 5 6 0 -1.849589 1.558795 -0.168919 6 6 0 -3.121126 0.685824 -0.085514 7 1 0 -3.264953 -0.973412 -1.477298 8 1 0 -1.679187 -2.507027 0.109511 9 1 0 -1.972952 2.463749 0.466260 10 1 0 -3.881774 1.112152 -0.769868 11 6 0 3.118692 0.689050 -0.083892 12 6 0 1.846133 1.559633 -0.176508 13 6 0 0.670789 0.793782 0.258607 14 6 0 0.788409 -0.643883 0.800781 15 6 0 1.588670 -1.457346 -0.198116 16 6 0 2.973299 -0.813171 -0.417977 17 1 0 3.882238 1.115673 -0.764980 18 1 0 1.965846 2.470699 0.450465 19 1 0 1.691321 -2.505642 0.129460 20 1 0 3.261904 -0.968001 -1.477874 21 1 0 -1.045296 -1.476290 -1.175628 22 1 0 -3.718584 -1.372815 0.180086 23 1 0 -3.543952 0.783052 0.933401 24 1 0 -1.714678 1.937998 -1.201056 25 1 0 1.714192 1.929368 -1.212860 26 1 0 3.536004 0.787870 0.937013 27 1 0 3.724474 -1.367432 0.177193 28 1 0 1.050138 -1.495903 -1.167653 29 1 0 1.214051 -0.705050 1.817808 30 1 0 -1.213475 -0.712130 1.818041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0033314 0.6423387 0.5306526 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 415.7417969615 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002611 -0.000070 0.000216 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.174655459308E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 -0.000722741 0.000249967 -0.002277153 2 6 0.000705504 -0.000498198 -0.000074780 3 6 0.000050260 0.004048587 -0.000820856 4 6 0.001507802 0.000117731 0.001767681 5 6 0.000201922 0.000018580 0.000692937 6 6 -0.000784172 0.000375759 -0.000645945 7 1 0.000591844 0.000126996 0.000761218 8 1 -0.000845248 -0.000003717 0.000534552 9 1 -0.000682597 -0.000643349 -0.000875680 10 1 -0.000155088 0.000301608 0.000947240 11 6 0.000833161 0.000424356 -0.000731759 12 6 -0.000165576 0.000194132 0.000190456 13 6 -0.001664778 -0.000480075 0.002589046 14 6 -0.000514187 0.003222551 0.000375009 15 6 -0.000211427 -0.000548447 -0.000488550 16 6 0.000825231 0.000249850 -0.002259664 17 1 0.000154536 0.000325851 0.001011625 18 1 0.000753404 -0.000742014 -0.000785621 19 1 0.000747879 0.000010005 0.000555806 20 1 -0.000637038 0.000092003 0.000704416 21 1 0.000372622 -0.000494245 0.000337229 22 1 -0.000017524 0.000093040 0.000319638 23 1 0.000884014 -0.000670553 0.000435442 24 1 0.000988209 -0.000694945 -0.000853666 25 1 -0.001024869 -0.000687884 -0.000771598 26 1 -0.000941416 -0.000700421 0.000420424 27 1 0.000031008 0.000094964 0.000277418 28 1 -0.000364040 -0.000352603 0.000261660 29 1 -0.000630675 -0.001554379 -0.000902487 30 1 0.000713982 -0.001875149 -0.000694036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048587 RMS 0.000970944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974955 RMS 0.000406166 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= -1.56D-03 DEPred=-8.58D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D+00 1.1389D+00 Trust test= 1.82D+00 RLast= 3.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00941 0.01629 0.01744 0.02164 Eigenvalues --- 0.02196 0.02331 0.02555 0.03294 0.03411 Eigenvalues --- 0.03844 0.03988 0.04230 0.04787 0.04795 Eigenvalues --- 0.05266 0.05374 0.05572 0.05850 0.06044 Eigenvalues --- 0.06057 0.06233 0.06390 0.06490 0.06660 Eigenvalues --- 0.06871 0.06915 0.07196 0.08007 0.08075 Eigenvalues --- 0.08641 0.08891 0.09004 0.09782 0.09861 Eigenvalues --- 0.09886 0.09901 0.09924 0.09958 0.10206 Eigenvalues --- 0.10239 0.10352 0.11436 0.12572 0.13056 Eigenvalues --- 0.13065 0.13262 0.18224 0.18595 0.20891 Eigenvalues --- 0.21183 0.21330 0.29838 0.32976 0.34160 Eigenvalues --- 0.36202 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37313 0.37374 Eigenvalues --- 0.37652 0.38007 0.40235 0.41162 0.41268 Eigenvalues --- 0.42835 0.44340 0.45368 0.46262 0.46450 Eigenvalues --- 0.46482 0.46519 0.52383 0.68046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.62543466D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.98540 0.00000 0.00000 0.00033 0.01427 Iteration 1 RMS(Cart)= 0.06991231 RMS(Int)= 0.00295103 Iteration 2 RMS(Cart)= 0.00364983 RMS(Int)= 0.00047394 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00047390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91496 0.00027 -0.00005 0.00785 0.00816 2.92312 R2 2.92106 -0.00011 -0.00002 -0.00012 -0.00009 2.92096 R3 2.09660 -0.00089 -0.00006 -0.00291 -0.00298 2.09363 R4 2.09206 0.00014 0.00006 -0.00146 -0.00140 2.09066 R5 2.86825 0.00012 0.00011 0.00080 0.00105 2.86930 R6 2.08420 0.00024 0.00005 0.00548 0.00553 2.08972 R7 2.09763 -0.00009 0.00013 -0.00831 -0.00818 2.08945 R8 2.91270 -0.00131 -0.00036 0.00599 0.00572 2.91842 R9 2.97626 -0.00083 0.00024 -0.00265 -0.00249 2.97377 R10 2.08483 -0.00085 -0.00006 -0.00913 -0.00919 2.07564 R11 2.77635 -0.00053 -0.00010 0.00061 0.00023 2.77657 R12 2.54012 -0.00197 -0.00007 0.00000 0.00003 2.54014 R13 2.91890 -0.00013 0.00001 -0.00228 -0.00265 2.91625 R14 2.10228 -0.00093 0.00002 -0.00874 -0.00871 2.09357 R15 2.09351 0.00071 0.00001 0.00635 0.00636 2.09987 R16 2.09469 -0.00039 -0.00005 0.00252 0.00247 2.09715 R17 2.09276 -0.00003 0.00005 -0.00434 -0.00429 2.08846 R18 2.91894 -0.00008 0.00001 -0.00218 -0.00259 2.91635 R19 2.92109 -0.00006 -0.00003 -0.00023 -0.00025 2.92084 R20 2.09486 -0.00039 -0.00005 0.00261 0.00256 2.09742 R21 2.09254 -0.00003 0.00005 -0.00465 -0.00460 2.08794 R22 2.77557 -0.00035 -0.00008 0.00171 0.00138 2.77696 R23 2.10216 -0.00098 0.00003 -0.00948 -0.00945 2.09271 R24 2.09422 0.00062 -0.00001 0.00663 0.00662 2.10084 R25 2.91206 -0.00153 -0.00032 0.00350 0.00336 2.91542 R26 2.86587 0.00065 0.00015 0.00194 0.00225 2.86812 R27 2.08663 -0.00102 -0.00011 -0.00847 -0.00858 2.07805 R28 2.91563 0.00031 -0.00006 0.00797 0.00825 2.92389 R29 2.08451 0.00024 0.00004 0.00537 0.00541 2.08992 R30 2.09709 -0.00004 0.00014 -0.00887 -0.00873 2.08836 R31 2.09636 -0.00086 -0.00006 -0.00306 -0.00312 2.09324 R32 2.09214 0.00013 0.00006 -0.00137 -0.00131 2.09083 A1 2.04753 -0.00021 0.00065 -0.01475 -0.01509 2.03244 A2 1.88688 -0.00009 -0.00013 0.00503 0.00501 1.89189 A3 1.90066 0.00005 -0.00025 -0.00347 -0.00324 1.89742 A4 1.89435 0.00031 -0.00014 0.01122 0.01154 1.90589 A5 1.88278 -0.00015 -0.00024 0.00063 0.00043 1.88321 A6 1.84099 0.00013 0.00005 0.00309 0.00299 1.84398 A7 1.92280 -0.00011 0.00073 -0.00901 -0.00869 1.91411 A8 1.93559 -0.00024 -0.00035 -0.01029 -0.01041 1.92518 A9 1.90082 0.00025 0.00003 0.00754 0.00760 1.90843 A10 1.94240 0.00018 -0.00029 0.00482 0.00468 1.94708 A11 1.91354 -0.00013 -0.00014 0.00639 0.00623 1.91977 A12 1.84681 0.00006 -0.00001 0.00137 0.00131 1.84812 A13 1.87873 0.00033 0.00062 -0.00416 -0.00387 1.87487 A14 2.12441 -0.00017 -0.00057 0.01035 0.01012 2.13454 A15 1.95703 -0.00049 -0.00030 -0.00208 -0.00242 1.95462 A16 1.49479 -0.00020 -0.00003 0.00073 0.00072 1.49551 A17 1.98758 0.00053 0.00052 0.00542 0.00605 1.99363 A18 1.96956 0.00023 0.00000 -0.00866 -0.00870 1.96086 A19 2.13117 -0.00009 0.00027 -0.00129 -0.00310 2.12807 A20 1.64673 0.00011 0.00004 -0.00173 -0.00168 1.64505 A21 2.49612 -0.00007 -0.00031 -0.00428 -0.00400 2.49211 A22 1.92656 0.00030 0.00044 -0.01234 -0.01458 1.91198 A23 1.92282 0.00025 -0.00020 0.02195 0.02258 1.94540 A24 1.93450 -0.00049 -0.00003 -0.01865 -0.01807 1.91643 A25 1.91519 -0.00051 -0.00037 0.00873 0.00922 1.92441 A26 1.92198 0.00018 0.00008 -0.00410 -0.00375 1.91823 A27 1.84108 0.00027 0.00006 0.00562 0.00544 1.84652 A28 2.04677 -0.00017 0.00063 -0.02326 -0.02430 2.02247 A29 1.88259 0.00010 -0.00006 0.01022 0.01065 1.89324 A30 1.89702 0.00002 -0.00030 0.00428 0.00450 1.90152 A31 1.89040 0.00015 -0.00010 0.00522 0.00593 1.89633 A32 1.89059 -0.00013 -0.00025 0.00700 0.00699 1.89758 A33 1.84655 0.00005 0.00002 -0.00169 -0.00197 1.84458 A34 2.04574 -0.00018 0.00063 -0.02458 -0.02568 2.02006 A35 1.88989 0.00017 -0.00008 0.00513 0.00590 1.89580 A36 1.89174 -0.00015 -0.00027 0.00743 0.00739 1.89914 A37 1.88179 0.00011 -0.00005 0.01094 0.01140 1.89319 A38 1.89804 0.00003 -0.00031 0.00443 0.00466 1.90270 A39 1.84681 0.00005 0.00001 -0.00144 -0.00174 1.84508 A40 1.92583 0.00033 0.00044 -0.01239 -0.01468 1.91115 A41 1.91681 -0.00053 -0.00040 0.00870 0.00917 1.92597 A42 1.92005 0.00022 0.00013 -0.00408 -0.00368 1.91638 A43 1.92431 0.00020 -0.00024 0.02261 0.02321 1.94752 A44 1.93449 -0.00051 -0.00002 -0.01949 -0.01889 1.91560 A45 1.84070 0.00028 0.00007 0.00579 0.00562 1.84632 A46 2.50142 -0.00042 -0.00043 -0.00563 -0.00555 2.49588 A47 1.64475 0.00036 0.00009 0.00057 0.00058 1.64533 A48 2.12894 0.00000 0.00032 -0.00231 -0.00414 2.12480 A49 1.49691 -0.00027 -0.00010 0.00043 0.00038 1.49729 A50 2.12628 -0.00011 -0.00059 0.00872 0.00845 2.13473 A51 1.96510 0.00027 0.00008 -0.00631 -0.00627 1.95883 A52 1.88489 0.00019 0.00049 -0.00519 -0.00500 1.87989 A53 1.98795 0.00047 0.00046 0.00739 0.00794 1.99590 A54 1.95362 -0.00040 -0.00018 -0.00311 -0.00334 1.95029 A55 1.92140 0.00001 0.00078 -0.00872 -0.00835 1.91305 A56 1.94256 0.00011 -0.00029 0.00318 0.00307 1.94563 A57 1.91560 -0.00018 -0.00020 0.00729 0.00706 1.92266 A58 1.93433 -0.00019 -0.00033 -0.00893 -0.00904 1.92530 A59 1.90235 0.00014 -0.00001 0.00631 0.00633 1.90869 A60 1.84584 0.00011 0.00001 0.00165 0.00160 1.84745 A61 2.04807 -0.00026 0.00064 -0.01584 -0.01626 2.03181 A62 1.89406 0.00032 -0.00013 0.01068 0.01105 1.90510 A63 1.88234 -0.00012 -0.00023 0.00139 0.00120 1.88354 A64 1.88741 -0.00009 -0.00015 0.00574 0.00569 1.89310 A65 1.89999 0.00008 -0.00023 -0.00337 -0.00308 1.89691 A66 1.84132 0.00012 0.00005 0.00326 0.00315 1.84447 D1 0.40239 -0.00026 -0.00157 0.01523 0.01339 0.41578 D2 2.56076 -0.00028 -0.00168 0.00789 0.00622 2.56698 D3 -1.69694 -0.00019 -0.00187 0.00818 0.00634 -1.69060 D4 2.55005 -0.00007 -0.00139 0.02372 0.02195 2.57200 D5 -1.57476 -0.00009 -0.00150 0.01638 0.01478 -1.55998 D6 0.45072 0.00000 -0.00169 0.01667 0.01490 0.46562 D7 -1.74120 0.00006 -0.00152 0.02820 0.02642 -1.71478 D8 0.41718 0.00004 -0.00163 0.02085 0.01924 0.43642 D9 2.44266 0.00013 -0.00182 0.02114 0.01936 2.46202 D10 0.45394 -0.00001 -0.00296 0.06709 0.06357 0.51751 D11 2.59225 0.00015 -0.00268 0.06586 0.06276 2.65501 D12 -1.69655 0.00028 -0.00284 0.07133 0.06834 -1.62821 D13 -1.68990 0.00001 -0.00315 0.06181 0.05843 -1.63147 D14 0.44841 0.00017 -0.00287 0.06058 0.05762 0.50603 D15 2.44279 0.00029 -0.00302 0.06604 0.06321 2.50600 D16 2.60665 -0.00022 -0.00302 0.05227 0.04886 2.65551 D17 -1.53822 -0.00006 -0.00274 0.05103 0.04805 -1.49018 D18 0.45616 0.00006 -0.00290 0.05650 0.05363 0.50979 D19 -1.01343 0.00001 0.00296 -0.02793 -0.02470 -1.03813 D20 -2.68732 0.00010 0.00284 -0.03008 -0.02692 -2.71423 D21 1.18585 0.00059 0.00390 -0.02548 -0.02145 1.16440 D22 3.11535 0.00027 0.00310 -0.01173 -0.00853 3.10681 D23 1.44146 0.00036 0.00298 -0.01388 -0.01075 1.43071 D24 -0.96855 0.00085 0.00404 -0.00928 -0.00529 -0.97384 D25 1.07822 0.00017 0.00337 -0.02022 -0.01685 1.06137 D26 -0.59567 0.00026 0.00324 -0.02237 -0.01907 -0.61473 D27 -3.00568 0.00075 0.00430 -0.01777 -0.01360 -3.01928 D28 0.90240 -0.00014 0.00042 -0.05774 -0.05756 0.84483 D29 -2.12521 0.00021 0.00049 -0.01231 -0.01217 -2.13738 D30 3.03072 -0.00034 -0.00013 -0.04704 -0.04707 2.98365 D31 0.00312 0.00001 -0.00006 -0.00161 -0.00168 0.00144 D32 -1.27870 -0.00013 -0.00008 -0.05565 -0.05568 -1.33438 D33 1.97688 0.00022 -0.00001 -0.01022 -0.01029 1.96659 D34 1.88356 0.00024 0.00069 -0.00180 -0.00141 1.88215 D35 -0.01158 0.00020 0.00025 0.00293 0.00318 -0.00840 D36 -2.40721 0.00067 0.00116 0.00576 0.00672 -2.40050 D37 -0.00272 -0.00001 0.00005 0.00141 0.00147 -0.00125 D38 -1.89786 -0.00005 -0.00039 0.00614 0.00605 -1.89180 D39 1.98969 0.00042 0.00052 0.00896 0.00960 1.99929 D40 -1.99429 -0.00052 -0.00050 -0.00390 -0.00451 -1.99880 D41 2.39376 -0.00056 -0.00094 0.00083 0.00008 2.39383 D42 -0.00188 -0.00009 -0.00004 0.00365 0.00362 0.00174 D43 -0.06460 0.00028 -0.00469 0.13386 0.12907 0.06447 D44 2.05328 0.00001 -0.00500 0.15115 0.14585 2.19913 D45 -2.19885 0.00019 -0.00507 0.16019 0.15515 -2.04370 D46 2.88733 -0.00028 -0.00473 0.05876 0.05394 2.94128 D47 -1.27797 -0.00056 -0.00504 0.07605 0.07072 -1.20725 D48 0.75308 -0.00038 -0.00511 0.08509 0.08003 0.83311 D49 2.98681 -0.00049 -0.00008 -0.06697 -0.06720 2.91962 D50 -0.00319 -0.00001 0.00006 0.00165 0.00172 -0.00147 D51 0.00607 -0.00001 -0.00007 -0.00338 -0.00344 0.00263 D52 -2.98393 0.00048 0.00007 0.06524 0.06548 -2.91846 D53 -0.61588 -0.00025 0.00585 -0.13836 -0.13239 -0.74827 D54 -2.75017 -0.00039 0.00555 -0.13959 -0.13397 -2.88414 D55 1.53789 -0.00046 0.00570 -0.14388 -0.13837 1.39952 D56 -2.73829 -0.00042 0.00607 -0.16349 -0.15712 -2.89541 D57 1.41061 -0.00056 0.00577 -0.16472 -0.15870 1.25191 D58 -0.58451 -0.00063 0.00592 -0.16901 -0.16310 -0.74762 D59 1.52571 -0.00055 0.00617 -0.17299 -0.16691 1.35880 D60 -0.60858 -0.00069 0.00587 -0.17421 -0.16849 -0.77707 D61 -2.60370 -0.00076 0.00602 -0.17851 -0.17289 -2.77659 D62 0.62354 0.00029 -0.00593 0.14107 0.13502 0.75857 D63 2.74839 0.00040 -0.00622 0.16698 0.16045 2.90884 D64 -1.51624 0.00057 -0.00630 0.17665 0.17044 -1.34580 D65 2.75561 0.00044 -0.00559 0.14228 0.13663 2.89224 D66 -1.40272 0.00056 -0.00588 0.16819 0.16206 -1.24067 D67 0.61582 0.00072 -0.00596 0.17787 0.17205 0.78788 D68 -1.53181 0.00051 -0.00575 0.14705 0.14151 -1.39030 D69 0.59304 0.00062 -0.00604 0.17296 0.16694 0.75998 D70 2.61159 0.00078 -0.00612 0.18263 0.17693 2.78852 D71 -0.46644 0.00003 0.00304 -0.06952 -0.06587 -0.53231 D72 1.67826 -0.00002 0.00320 -0.06454 -0.06108 1.61718 D73 -2.61828 0.00022 0.00308 -0.05469 -0.05118 -2.66946 D74 -2.60269 -0.00015 0.00272 -0.06785 -0.06468 -2.66738 D75 -0.45799 -0.00020 0.00288 -0.06287 -0.05990 -0.51788 D76 1.52866 0.00003 0.00276 -0.05302 -0.04999 1.47867 D77 1.68570 -0.00028 0.00288 -0.07407 -0.07103 1.61467 D78 -2.45278 -0.00033 0.00305 -0.06909 -0.06624 -2.51902 D79 -0.46613 -0.00009 0.00292 -0.05924 -0.05634 -0.52247 D80 -2.90307 0.00033 0.00500 -0.05301 -0.04797 -2.95104 D81 0.06004 -0.00024 0.00480 -0.13377 -0.12886 -0.06882 D82 1.25971 0.00064 0.00537 -0.07068 -0.06505 1.19466 D83 -2.06037 0.00007 0.00518 -0.15144 -0.14594 -2.20631 D84 -0.77176 0.00048 0.00545 -0.07981 -0.07444 -0.84620 D85 2.19134 -0.00009 0.00526 -0.16058 -0.15533 2.03601 D86 0.00312 0.00001 -0.00006 -0.00161 -0.00168 0.00144 D87 2.13482 -0.00017 -0.00066 0.00716 0.00680 2.14161 D88 -1.96673 -0.00022 -0.00016 0.00434 0.00420 -1.96253 D89 -3.03193 0.00041 0.00013 0.04709 0.04717 -2.98476 D90 -0.90023 0.00023 -0.00048 0.05586 0.05565 -0.84458 D91 1.28141 0.00018 0.00003 0.05304 0.05305 1.33446 D92 2.68838 -0.00030 -0.00297 0.03068 0.02738 2.71576 D93 -1.44289 -0.00046 -0.00304 0.01531 0.01214 -1.43075 D94 0.59441 -0.00037 -0.00332 0.02375 0.02038 0.61480 D95 1.00708 -0.00005 -0.00292 0.03012 0.02692 1.03400 D96 -3.12418 -0.00022 -0.00300 0.01475 0.01167 -3.11251 D97 -1.08688 -0.00012 -0.00327 0.02319 0.01991 -1.06696 D98 -1.19485 -0.00052 -0.00376 0.02662 0.02272 -1.17213 D99 0.95707 -0.00068 -0.00383 0.01125 0.00747 0.96455 D100 2.99437 -0.00058 -0.00411 0.01969 0.01572 3.01009 D101 -0.38936 0.00026 0.00147 -0.01475 -0.01298 -0.40234 D102 -2.53746 0.00009 0.00130 -0.02230 -0.02059 -2.55805 D103 1.75347 -0.00003 0.00144 -0.02739 -0.02567 1.72779 D104 -2.54608 0.00025 0.00153 -0.00652 -0.00499 -2.55107 D105 1.58900 0.00008 0.00136 -0.01407 -0.01260 1.57640 D106 -0.40325 -0.00005 0.00150 -0.01917 -0.01768 -0.42094 D107 1.71261 0.00014 0.00171 -0.00718 -0.00550 1.70711 D108 -0.43549 -0.00003 0.00154 -0.01473 -0.01311 -0.44860 D109 -2.42775 -0.00016 0.00167 -0.01983 -0.01819 -2.44595 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.327473 0.001800 NO RMS Displacement 0.070505 0.001200 NO Predicted change in Energy=-8.282881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.099429 -0.344935 -0.339058 2 6 0 -2.696079 -0.967283 -0.149232 3 6 0 -1.909234 -0.154435 0.863484 4 6 0 -1.801644 1.285996 0.317005 5 6 0 -2.972229 2.013232 -0.192597 6 6 0 -4.239604 1.155329 0.005568 7 1 0 -4.415630 -0.508869 -1.388146 8 1 0 -2.784147 -2.025535 0.159338 9 1 0 -3.090366 2.993796 0.309312 10 1 0 -5.057507 1.582811 -0.610769 11 6 0 1.991373 1.216819 0.110933 12 6 0 0.715160 2.048478 -0.136630 13 6 0 -0.457659 1.299672 0.335831 14 6 0 -0.335868 -0.136107 0.887058 15 6 0 0.499571 -0.938004 -0.094037 16 6 0 1.893844 -0.284258 -0.244411 17 1 0 2.823743 1.662885 -0.472230 18 1 0 0.795919 3.034912 0.360152 19 1 0 0.602047 -1.991152 0.227636 20 1 0 2.241468 -0.434673 -1.285334 21 1 0 -2.165872 -0.977978 -1.119443 22 1 0 -4.823314 -0.905563 0.281951 23 1 0 -4.573609 1.252914 1.054526 24 1 0 -2.833966 2.240346 -1.271521 25 1 0 0.610934 2.264198 -1.222225 26 1 0 2.281924 1.317428 1.172178 27 1 0 2.612981 -0.832430 0.393172 28 1 0 0.001989 -0.970675 -1.080253 29 1 0 0.065682 -0.197020 1.908966 30 1 0 -2.341263 -0.223165 1.870991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546849 0.000000 3 C 2.505864 1.518368 0.000000 4 C 2.893125 2.468736 1.544363 0.000000 5 C 2.617820 2.993594 2.635156 1.469298 0.000000 6 C 1.545706 2.629051 2.807512 2.461243 1.543213 7 H 1.107900 2.168388 3.387843 3.600279 3.142250 8 H 2.191526 1.105835 2.182272 3.457804 4.058432 9 H 3.547635 4.006977 3.407864 2.139497 1.107869 10 H 2.169780 3.506043 3.886267 3.398458 2.169912 11 C 6.303922 5.177856 4.202547 3.799240 5.036243 12 C 5.380490 4.553188 3.569384 2.668607 3.687982 13 C 4.052493 3.222560 2.121300 1.344186 2.666733 14 C 3.963756 2.708385 1.573650 2.120339 3.568713 15 C 4.643551 3.196261 2.707983 3.226565 4.557730 16 C 5.994328 4.641441 3.963293 4.054320 5.381432 17 H 7.209673 6.122952 5.242886 4.707349 5.813280 18 H 5.989716 5.335830 4.212260 3.131756 3.943133 19 H 5.013487 3.473899 3.175589 4.065146 5.383970 20 H 6.411745 5.094485 4.682338 4.677066 5.862504 21 H 2.179080 1.105687 2.162426 2.705850 3.233665 22 H 1.106330 2.171372 3.065002 3.732915 3.488707 23 H 2.172566 3.146970 3.019275 2.868593 2.167445 24 H 3.025651 3.401093 3.338915 2.121295 1.111205 25 H 5.456655 4.746590 4.068319 3.024341 3.736599 26 H 6.765276 5.634407 4.452806 4.172269 5.472922 27 H 6.769805 5.338399 4.596880 4.897187 6.295672 28 H 4.214565 2.854188 2.845547 3.209048 4.305532 29 H 4.735361 3.529420 2.234981 2.867155 4.304728 30 H 2.826711 2.181951 1.098382 2.232404 3.107730 6 7 8 9 10 6 C 0.000000 7 H 2.177838 0.000000 8 H 3.501414 2.712328 0.000000 9 H 2.189285 4.111733 5.030899 0.000000 10 H 1.109765 2.321949 4.333751 2.589802 0.000000 11 C 6.232171 6.802567 5.772416 5.387121 7.095175 12 C 5.036628 5.867821 5.378692 3.946456 5.810795 13 C 3.799081 4.680646 4.062105 3.130800 4.704766 14 C 4.205233 4.686146 3.177040 4.209198 5.243286 15 C 5.181867 5.100791 3.468389 5.339418 6.123940 16 C 6.305084 6.416232 5.007859 5.991210 7.207041 17 H 7.097660 7.613405 6.741791 6.112186 7.882875 18 H 5.386562 6.540273 6.202042 3.886835 6.108509 19 H 5.778515 5.475855 3.387057 6.204054 6.745864 20 H 6.796972 6.658305 5.465778 6.536494 7.602652 21 H 3.180725 2.313801 1.764914 4.320997 3.895888 22 H 2.159717 1.764312 2.329716 4.267183 2.654016 23 H 1.105167 3.015871 3.840802 2.405415 1.765275 24 H 2.187244 3.173869 4.499732 1.769876 2.411033 25 H 5.124918 5.743150 5.642438 4.071553 5.741898 26 H 6.627034 7.399179 6.153561 5.693527 7.557551 27 H 7.145582 7.258041 5.532374 6.868421 8.104176 28 H 4.867239 4.452350 3.226743 5.216377 5.686758 29 H 4.897679 5.572284 3.811323 4.764540 5.980295 30 H 2.997290 3.873835 2.524766 3.653605 4.098618 11 12 13 14 15 11 C 0.000000 12 C 1.543264 0.000000 13 C 2.460732 1.469501 0.000000 14 C 2.801576 2.631541 1.542772 0.000000 15 C 2.628830 2.994557 2.471491 1.517743 0.000000 16 C 1.545643 2.615831 2.893973 2.504752 1.547254 17 H 1.109907 2.169662 3.398895 3.881646 3.508480 18 H 2.190133 1.107414 2.140819 3.407922 4.009760 19 H 3.497845 4.057597 3.458931 2.180759 1.105936 20 H 2.177047 3.132919 3.594637 3.383946 2.169501 21 H 4.859386 4.292517 3.197421 2.843186 2.856158 22 H 7.139587 6.290967 4.891309 4.592972 5.336246 23 H 6.632545 5.479311 4.178487 4.462720 5.644154 24 H 5.122761 3.731097 3.019153 4.067861 4.754035 25 H 2.186304 1.111717 2.121259 3.332713 3.396955 26 H 1.104890 2.168447 2.864456 3.007805 3.141187 27 H 2.159971 3.490279 3.738713 3.069935 2.171410 28 H 3.187742 3.242580 2.714967 2.163553 1.105114 29 H 2.990008 3.106211 2.233546 1.099659 2.179298 30 H 4.893167 4.304953 2.867701 2.235467 3.527417 16 17 18 19 20 16 C 0.000000 17 H 2.169787 0.000000 18 H 3.547932 2.585999 0.000000 19 H 2.192044 4.333328 5.031547 0.000000 20 H 1.107695 2.323775 4.103079 2.720185 0.000000 21 H 4.210489 5.682367 5.202373 3.240758 4.443798 22 H 6.766335 8.102049 6.863617 5.533172 7.251846 23 H 6.773336 7.564382 5.699956 6.164018 7.400552 24 H 5.457176 5.742996 4.058295 5.653250 5.737243 25 H 3.016057 2.412590 1.769784 4.495573 3.153812 26 H 2.173183 1.765498 2.411919 3.828948 3.018419 27 H 1.106419 2.649516 4.273072 2.326778 1.764543 28 H 2.179200 3.907381 4.330106 1.764090 2.311844 29 H 2.826097 4.090996 3.657521 2.516638 3.872219 30 H 4.734426 5.977052 4.768606 3.806503 5.568532 21 22 23 24 25 21 H 0.000000 22 H 3.005187 0.000000 23 H 3.937031 2.306132 0.000000 24 H 3.290454 4.033302 3.067878 0.000000 25 H 4.270002 6.468461 5.752024 3.445336 0.000000 26 H 5.504843 7.497906 6.856846 5.744195 3.069486 27 H 5.014640 7.437487 7.512198 6.471661 4.025767 28 H 2.168228 5.014319 5.517040 4.288343 3.294749 29 H 3.842003 5.201105 4.935118 4.946131 4.019858 30 H 3.089207 3.025111 2.797998 4.023311 4.946759 26 27 28 29 30 26 H 0.000000 27 H 2.310484 0.000000 28 H 3.937888 3.001228 0.000000 29 H 2.783548 3.031520 3.088370 0.000000 30 H 4.922969 5.205736 3.841802 2.407386 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 -2.996957 -0.801565 -0.391234 2 6 0 -1.596779 -1.440956 -0.238184 3 6 0 -0.785788 -0.657979 0.779008 4 6 0 -0.673193 0.793090 0.262502 5 6 0 -1.844829 1.542227 -0.211735 6 6 0 -3.117036 0.691972 -0.011584 7 1 0 -3.331718 -0.939384 -1.438317 8 1 0 -1.690030 -2.504891 0.048549 9 1 0 -1.945335 2.512541 0.313397 10 1 0 -3.940678 1.140519 -0.604879 11 6 0 3.115133 0.693245 -0.007388 12 6 0 1.843151 1.541979 -0.215660 13 6 0 0.670989 0.793863 0.259517 14 6 0 0.787857 -0.654790 0.777099 15 6 0 1.599479 -1.442585 -0.234926 16 6 0 2.997369 -0.798661 -0.393860 17 1 0 3.942188 1.144310 -0.594255 18 1 0 1.941479 2.516426 0.301204 19 1 0 1.697000 -2.503476 0.061884 20 1 0 3.326578 -0.929311 -1.443403 21 1 0 -1.082524 -1.435180 -1.216985 22 1 0 -3.716038 -1.369001 0.229173 23 1 0 -3.433007 0.769503 1.044610 24 1 0 -1.721919 1.791781 -1.287556 25 1 0 1.723397 1.782541 -1.294412 26 1 0 3.423835 0.767726 1.050883 27 1 0 3.721442 -1.367415 0.219655 28 1 0 1.085657 -1.448880 -1.213303 29 1 0 1.205341 -0.741948 1.790686 30 1 0 -1.202042 -0.744890 1.791738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357301 0.6400329 0.5303719 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 416.0943410004 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001126 -0.000023 0.000120 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.165451240197E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 0.000669016 -0.000018386 -0.001329693 2 6 -0.002101731 -0.001783742 0.001591123 3 6 0.000847542 0.004561485 -0.002800610 4 6 0.002836173 -0.001225557 0.001594151 5 6 -0.000096444 -0.000552694 -0.000773459 6 6 -0.001617553 0.000400139 -0.002865893 7 1 0.000726004 0.000553276 0.000558180 8 1 0.000041813 0.001264640 0.000344429 9 1 -0.000450087 0.000055226 0.000260963 10 1 0.000720641 -0.000481533 0.001029789 11 6 0.001705387 0.000522828 -0.003016637 12 6 -0.000013897 -0.000570615 -0.001251787 13 6 -0.002524873 -0.001023354 0.001759534 14 6 -0.001161582 0.003198480 -0.001741341 15 6 0.002584446 -0.001712149 0.001510753 16 6 -0.000578302 -0.000093443 -0.001204370 17 1 -0.000734851 -0.000535616 0.001077680 18 1 0.000425765 0.000088750 0.000430287 19 1 -0.000035669 0.001231597 0.000267570 20 1 -0.000786839 0.000438991 0.000477454 21 1 0.000793716 -0.000240559 -0.000900222 22 1 -0.000443731 -0.000130009 0.000186027 23 1 0.000714958 -0.000401310 0.001305887 24 1 0.000241854 -0.000101819 0.000122743 25 1 -0.000287126 -0.000056879 0.000282673 26 1 -0.000778575 -0.000397055 0.001340725 27 1 0.000446882 -0.000069239 0.000138070 28 1 -0.000927088 -0.000138456 -0.001046130 29 1 0.000461252 -0.001187398 0.001161239 30 1 -0.000677104 -0.001595600 0.001490865 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561485 RMS 0.001273530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023955 RMS 0.000452142 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= -9.20D-04 DEPred=-8.28D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 5.0454D+00 2.5156D+00 Trust test= 1.11D+00 RLast= 8.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00676 0.01638 0.01749 0.02186 Eigenvalues --- 0.02205 0.02371 0.02382 0.03300 0.03449 Eigenvalues --- 0.03888 0.04038 0.04206 0.04872 0.04902 Eigenvalues --- 0.05326 0.05423 0.05684 0.05873 0.06054 Eigenvalues --- 0.06071 0.06249 0.06416 0.06487 0.06679 Eigenvalues --- 0.06914 0.06984 0.07067 0.07893 0.07970 Eigenvalues --- 0.08602 0.08818 0.08933 0.09671 0.09684 Eigenvalues --- 0.09706 0.09737 0.09786 0.09841 0.10039 Eigenvalues --- 0.10169 0.10222 0.11190 0.12496 0.12949 Eigenvalues --- 0.12960 0.13175 0.18141 0.18474 0.20537 Eigenvalues --- 0.21022 0.21092 0.29812 0.32530 0.34351 Eigenvalues --- 0.36492 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37239 0.37309 0.37369 Eigenvalues --- 0.37649 0.38619 0.39922 0.40836 0.40961 Eigenvalues --- 0.42818 0.44413 0.45139 0.46343 0.46437 Eigenvalues --- 0.46461 0.46526 0.52307 0.67562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.14202893D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29457 -0.75442 -0.14887 0.30121 0.30751 Iteration 1 RMS(Cart)= 0.09726943 RMS(Int)= 0.00493064 Iteration 2 RMS(Cart)= 0.00604112 RMS(Int)= 0.00247988 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00247986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00247986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92312 -0.00077 -0.00238 -0.00010 -0.00453 2.91859 R2 2.92096 -0.00050 -0.00097 -0.00025 -0.00221 2.91875 R3 2.09363 -0.00082 -0.00306 0.00011 -0.00295 2.09067 R4 2.09066 0.00046 0.00203 0.00078 0.00281 2.09347 R5 2.86930 0.00032 0.00439 -0.00090 0.00322 2.87252 R6 2.08972 -0.00112 -0.00093 -0.00122 -0.00215 2.08757 R7 2.08945 0.00117 0.00504 0.00124 0.00628 2.09572 R8 2.91842 -0.00179 -0.01017 -0.00093 -0.01098 2.90744 R9 2.97377 -0.00018 0.00470 0.00224 0.00634 2.98011 R10 2.07564 0.00173 -0.00028 0.00406 0.00378 2.07942 R11 2.77657 0.00040 -0.00259 0.00199 0.00116 2.77773 R12 2.54014 -0.00202 -0.00285 0.00090 -0.00135 2.53879 R13 2.91625 -0.00007 -0.00004 0.00055 0.00201 2.91826 R14 2.09357 0.00022 0.00072 0.00079 0.00151 2.09508 R15 2.09987 -0.00011 -0.00005 -0.00014 -0.00019 2.09968 R16 2.09715 -0.00129 -0.00329 -0.00125 -0.00454 2.09261 R17 2.08846 0.00099 0.00265 0.00157 0.00422 2.09268 R18 2.91635 0.00000 -0.00024 0.00060 0.00195 2.91830 R19 2.92084 -0.00037 -0.00110 -0.00016 -0.00229 2.91855 R20 2.09742 -0.00133 -0.00338 -0.00140 -0.00478 2.09264 R21 2.08794 0.00105 0.00282 0.00170 0.00452 2.09246 R22 2.77696 0.00029 -0.00219 0.00160 0.00119 2.77815 R23 2.09271 0.00030 0.00094 0.00103 0.00197 2.09468 R24 2.10084 -0.00026 -0.00078 -0.00021 -0.00099 2.09985 R25 2.91542 -0.00166 -0.00861 -0.00056 -0.00902 2.90640 R26 2.86812 0.00069 0.00577 -0.00084 0.00472 2.87284 R27 2.07805 0.00131 -0.00185 0.00363 0.00178 2.07984 R28 2.92389 -0.00076 -0.00251 -0.00026 -0.00487 2.91901 R29 2.08992 -0.00110 -0.00097 -0.00130 -0.00228 2.08764 R30 2.08836 0.00136 0.00567 0.00147 0.00714 2.09550 R31 2.09324 -0.00076 -0.00277 0.00012 -0.00265 2.09059 R32 2.09083 0.00040 0.00190 0.00068 0.00258 2.09341 A1 2.03244 -0.00014 0.01384 -0.00048 0.01855 2.05098 A2 1.89189 0.00002 -0.00263 0.00014 -0.00322 1.88867 A3 1.89742 0.00013 -0.00594 0.00082 -0.00765 1.88977 A4 1.90589 0.00011 -0.00199 -0.00127 -0.00541 1.90048 A5 1.88321 -0.00023 -0.00744 0.00100 -0.00736 1.87585 A6 1.84398 0.00014 0.00329 -0.00018 0.00395 1.84794 A7 1.91411 0.00019 0.01754 0.00119 0.02292 1.93703 A8 1.92518 0.00010 -0.00652 0.00178 -0.00652 1.91866 A9 1.90843 0.00004 -0.00012 -0.00030 -0.00135 1.90708 A10 1.94708 -0.00016 -0.00717 -0.00133 -0.01012 1.93696 A11 1.91977 -0.00031 -0.00591 -0.00128 -0.00791 1.91186 A12 1.84812 0.00013 0.00131 -0.00012 0.00197 1.85009 A13 1.87487 0.00043 0.01589 0.00107 0.01902 1.89389 A14 2.13454 -0.00006 -0.01666 0.00018 -0.01967 2.11486 A15 1.95462 -0.00058 -0.01095 0.00118 -0.00875 1.94587 A16 1.49551 -0.00035 -0.00051 -0.00039 -0.00075 1.49476 A17 1.99363 0.00046 0.01778 -0.00159 0.01525 2.00887 A18 1.96086 0.00031 0.00259 -0.00098 0.00272 1.96358 A19 2.12807 -0.00037 0.00321 -0.00002 0.01030 2.13837 A20 1.64505 0.00040 0.00095 0.00055 0.00138 1.64643 A21 2.49211 -0.00008 -0.00573 -0.00108 -0.01372 2.47839 A22 1.91198 0.00018 0.01022 -0.00152 0.02195 1.93393 A23 1.94540 0.00003 -0.00453 0.00104 -0.00757 1.93783 A24 1.91643 -0.00008 -0.00177 -0.00007 -0.00539 1.91104 A25 1.92441 -0.00014 -0.01185 0.00462 -0.01201 1.91240 A26 1.91823 -0.00014 0.00325 -0.00262 -0.00158 1.91665 A27 1.84652 0.00014 0.00352 -0.00148 0.00366 1.85018 A28 2.02247 0.00007 0.01352 -0.00153 0.02077 2.04324 A29 1.89324 0.00004 0.00112 0.00035 -0.00093 1.89231 A30 1.90152 -0.00021 -0.00956 -0.00069 -0.01321 1.88831 A31 1.89633 0.00015 -0.00006 0.00102 -0.00257 1.89376 A32 1.89758 -0.00025 -0.00883 0.00054 -0.01016 1.88741 A33 1.84458 0.00022 0.00305 0.00051 0.00498 1.84956 A34 2.02006 0.00012 0.01324 -0.00112 0.02126 2.04132 A35 1.89580 0.00016 0.00080 0.00114 -0.00178 1.89401 A36 1.89914 -0.00028 -0.00945 0.00028 -0.01107 1.88807 A37 1.89319 0.00003 0.00174 0.00032 -0.00029 1.89289 A38 1.90270 -0.00023 -0.00991 -0.00091 -0.01402 1.88868 A39 1.84508 0.00022 0.00280 0.00044 0.00473 1.84981 A40 1.91115 0.00013 0.01023 -0.00184 0.02216 1.93331 A41 1.92597 -0.00012 -0.01282 0.00481 -0.01305 1.91293 A42 1.91638 -0.00008 0.00494 -0.00266 0.00014 1.91652 A43 1.94752 -0.00001 -0.00601 0.00112 -0.00899 1.93852 A44 1.91560 -0.00008 -0.00148 -0.00001 -0.00519 1.91041 A45 1.84632 0.00014 0.00388 -0.00146 0.00406 1.85037 A46 2.49588 -0.00019 -0.00941 -0.00081 -0.01718 2.47869 A47 1.64533 0.00032 0.00216 -0.00006 0.00179 1.64712 A48 2.12480 -0.00019 0.00533 0.00028 0.01274 2.13754 A49 1.49729 -0.00037 -0.00259 -0.00011 -0.00242 1.49487 A50 2.13473 0.00003 -0.01616 -0.00015 -0.01979 2.11494 A51 1.95883 0.00027 0.00492 -0.00123 0.00473 1.96356 A52 1.87989 0.00030 0.01161 0.00127 0.01507 1.89496 A53 1.99590 0.00035 0.01488 -0.00126 0.01258 2.00847 A54 1.95029 -0.00045 -0.00716 0.00114 -0.00501 1.94527 A55 1.91305 0.00025 0.01969 0.00096 0.02498 1.93803 A56 1.94563 -0.00014 -0.00701 -0.00084 -0.00949 1.93613 A57 1.92266 -0.00040 -0.00811 -0.00168 -0.01053 1.91214 A58 1.92530 0.00011 -0.00608 0.00157 -0.00630 1.91900 A59 1.90869 0.00000 -0.00149 0.00004 -0.00244 1.90625 A60 1.84745 0.00017 0.00193 -0.00010 0.00264 1.85009 A61 2.03181 -0.00017 0.01359 -0.00035 0.01849 2.05030 A62 1.90510 0.00014 -0.00162 -0.00107 -0.00490 1.90020 A63 1.88354 -0.00019 -0.00712 0.00088 -0.00716 1.87638 A64 1.89310 -0.00002 -0.00338 -0.00017 -0.00418 1.88892 A65 1.89691 0.00015 -0.00532 0.00093 -0.00704 1.88987 A66 1.84447 0.00012 0.00298 -0.00020 0.00364 1.84810 D1 0.41578 -0.00044 -0.03886 -0.00627 -0.04402 0.37176 D2 2.56698 -0.00045 -0.04005 -0.00595 -0.04568 2.52130 D3 -1.69060 -0.00020 -0.04224 -0.00525 -0.04778 -1.73839 D4 2.57200 -0.00038 -0.03367 -0.00820 -0.04030 2.53170 D5 -1.55998 -0.00039 -0.03487 -0.00787 -0.04196 -1.60194 D6 0.46562 -0.00014 -0.03705 -0.00718 -0.04406 0.42156 D7 -1.71478 -0.00014 -0.03417 -0.00792 -0.04126 -1.75604 D8 0.43642 -0.00014 -0.03537 -0.00759 -0.04292 0.39350 D9 2.46202 0.00010 -0.03755 -0.00690 -0.04502 2.41700 D10 0.51751 -0.00005 -0.06427 0.00830 -0.05372 0.46378 D11 2.65501 0.00023 -0.05349 0.00883 -0.04299 2.61202 D12 -1.62821 0.00040 -0.05406 0.00925 -0.04449 -1.67270 D13 -1.63147 -0.00007 -0.06917 0.00951 -0.05872 -1.69019 D14 0.50603 0.00021 -0.05839 0.01004 -0.04799 0.45805 D15 2.50600 0.00039 -0.05895 0.01046 -0.04948 2.45651 D16 2.65551 -0.00017 -0.06839 0.00984 -0.05677 2.59874 D17 -1.49018 0.00011 -0.05761 0.01038 -0.04604 -1.53621 D18 0.50979 0.00029 -0.05817 0.01079 -0.04753 0.46225 D19 -1.03813 0.00001 0.06826 0.00309 0.07033 -0.96780 D20 -2.71423 0.00018 0.06558 0.00279 0.06649 -2.64774 D21 1.16440 0.00052 0.09536 0.00265 0.09793 1.26234 D22 3.10681 -0.00015 0.06921 0.00090 0.06960 -3.10677 D23 1.43071 0.00002 0.06653 0.00059 0.06576 1.49647 D24 -0.97384 0.00036 0.09631 0.00045 0.09721 -0.87664 D25 1.06137 -0.00002 0.07517 0.00267 0.07816 1.13952 D26 -0.61473 0.00015 0.07249 0.00237 0.07431 -0.54042 D27 -3.01928 0.00049 0.10228 0.00223 0.10576 -2.91353 D28 0.84483 -0.00011 0.00796 -0.00275 0.00678 0.85161 D29 -2.13738 0.00013 0.01487 -0.00021 0.01759 -2.11979 D30 2.98365 -0.00024 -0.00816 -0.00257 -0.01212 2.97153 D31 0.00144 -0.00001 -0.00125 -0.00003 -0.00131 0.00013 D32 -1.33438 -0.00002 -0.00344 -0.00399 -0.00779 -1.34217 D33 1.96659 0.00022 0.00347 -0.00145 0.00303 1.96962 D34 1.88215 0.00029 0.01732 0.00108 0.02068 1.90282 D35 -0.00840 0.00017 0.00732 -0.00035 0.00695 -0.00145 D36 -2.40050 0.00055 0.03300 -0.00047 0.03385 -2.36665 D37 -0.00125 0.00000 0.00108 0.00002 0.00114 -0.00011 D38 -1.89180 -0.00011 -0.00891 -0.00140 -0.01259 -1.90439 D39 1.99929 0.00026 0.01677 -0.00152 0.01431 2.01360 D40 -1.99880 -0.00038 -0.01847 0.00202 -0.01542 -2.01422 D41 2.39383 -0.00050 -0.02846 0.00059 -0.02915 2.36469 D42 0.00174 -0.00013 -0.00279 0.00047 -0.00224 -0.00050 D43 0.06447 -0.00021 -0.10447 0.00422 -0.09952 -0.03505 D44 2.19913 -0.00024 -0.11578 0.00971 -0.10475 2.09438 D45 -2.04370 -0.00010 -0.11541 0.00847 -0.10809 -2.15179 D46 2.94128 -0.00057 -0.11476 0.00034 -0.11263 2.82865 D47 -1.20725 -0.00061 -0.12608 0.00583 -0.11786 -1.32510 D48 0.83311 -0.00047 -0.12570 0.00458 -0.12120 0.71191 D49 2.91962 -0.00035 -0.01026 -0.00356 -0.01147 2.90815 D50 -0.00147 0.00000 0.00126 0.00003 0.00134 -0.00013 D51 0.00263 0.00002 -0.00184 -0.00028 -0.00196 0.00067 D52 -2.91846 0.00037 0.00968 0.00331 0.01084 -2.90761 D53 -0.74827 0.00012 0.13029 -0.00664 0.12308 -0.62519 D54 -2.88414 -0.00010 0.11877 -0.00682 0.11145 -2.77269 D55 1.39952 -0.00031 0.11965 -0.00823 0.11223 1.51176 D56 -2.89541 0.00005 0.13730 -0.00999 0.12598 -2.76943 D57 1.25191 -0.00017 0.12578 -0.01017 0.11435 1.36625 D58 -0.74762 -0.00038 0.12666 -0.01158 0.11513 -0.63248 D59 1.35880 0.00005 0.13807 -0.00934 0.12943 1.48823 D60 -0.77707 -0.00018 0.12656 -0.00952 0.11780 -0.65927 D61 -2.77659 -0.00039 0.12744 -0.01093 0.11859 -2.65801 D62 0.75857 -0.00012 -0.13219 0.00600 -0.12578 0.63279 D63 2.90884 -0.00011 -0.14163 0.00936 -0.13100 2.77784 D64 -1.34580 -0.00006 -0.14160 0.00882 -0.13357 -1.47937 D65 2.89224 0.00013 -0.11930 0.00653 -0.11237 2.77987 D66 -1.24067 0.00013 -0.12875 0.00989 -0.11760 -1.35826 D67 0.78788 0.00019 -0.12871 0.00935 -0.12016 0.66772 D68 -1.39030 0.00033 -0.12035 0.00780 -0.11352 -1.50382 D69 0.75998 0.00033 -0.12980 0.01116 -0.11874 0.64124 D70 2.78852 0.00038 -0.12976 0.01062 -0.12131 2.66721 D71 -0.53231 0.00007 0.06613 -0.00802 0.05566 -0.47665 D72 1.61718 0.00003 0.07014 -0.00939 0.05973 1.67691 D73 -2.66946 0.00014 0.06934 -0.00970 0.05777 -2.61169 D74 -2.66738 -0.00024 0.05388 -0.00897 0.04307 -2.62431 D75 -0.51788 -0.00028 0.05789 -0.01034 0.04713 -0.47075 D76 1.47867 -0.00017 0.05709 -0.01066 0.04517 1.52384 D77 1.61467 -0.00040 0.05458 -0.00919 0.04496 1.65964 D78 -2.51902 -0.00044 0.05859 -0.01056 0.04903 -2.46999 D79 -0.52247 -0.00032 0.05779 -0.01087 0.04707 -0.47540 D80 -2.95104 0.00061 0.12125 0.00057 0.11989 -2.83115 D81 -0.06882 0.00023 0.10716 -0.00372 0.10249 0.03367 D82 1.19466 0.00067 0.13471 -0.00499 0.12722 1.32188 D83 -2.20631 0.00030 0.12062 -0.00929 0.10983 -2.09648 D84 -0.84620 0.00055 0.13463 -0.00386 0.13081 -0.71539 D85 2.03601 0.00017 0.12054 -0.00816 0.11342 2.14943 D86 0.00144 -0.00001 -0.00125 -0.00003 -0.00131 0.00013 D87 2.14161 -0.00006 -0.01799 -0.00007 -0.02133 2.12029 D88 -1.96253 -0.00017 -0.00717 0.00151 -0.00681 -1.96934 D89 -2.98476 0.00026 0.00834 0.00267 0.01275 -2.97200 D90 -0.84458 0.00021 -0.00841 0.00263 -0.00726 -0.85184 D91 1.33446 0.00009 0.00241 0.00422 0.00725 1.34171 D92 2.71576 -0.00038 -0.07058 -0.00283 -0.07156 2.64420 D93 -1.43075 -0.00016 -0.06926 -0.00074 -0.06872 -1.49947 D94 0.61480 -0.00028 -0.07571 -0.00244 -0.07770 0.53710 D95 1.03400 -0.00012 -0.06819 -0.00349 -0.07061 0.96339 D96 -3.11251 0.00010 -0.06687 -0.00140 -0.06776 3.10291 D97 -1.06696 -0.00003 -0.07331 -0.00310 -0.07674 -1.14371 D98 -1.17213 -0.00048 -0.09107 -0.00360 -0.09447 -1.26660 D99 0.96455 -0.00026 -0.08975 -0.00150 -0.09162 0.87292 D100 3.01009 -0.00039 -0.09619 -0.00320 -0.10060 2.90949 D101 -0.40234 0.00042 0.03658 0.00636 0.04183 -0.36051 D102 -2.55805 0.00038 0.03172 0.00819 0.03827 -2.51978 D103 1.72779 0.00017 0.03265 0.00803 0.03980 1.76759 D104 -2.55107 0.00036 0.03572 0.00573 0.04116 -2.50992 D105 1.57640 0.00032 0.03087 0.00755 0.03760 1.61400 D106 -0.42094 0.00010 0.03180 0.00739 0.03912 -0.38182 D107 1.70711 0.00009 0.03771 0.00492 0.04296 1.75006 D108 -0.44860 0.00005 0.03285 0.00674 0.03940 -0.40921 D109 -2.44595 -0.00017 0.03378 0.00658 0.04092 -2.40502 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.421266 0.001800 NO RMS Displacement 0.097370 0.001200 NO Predicted change in Energy=-1.535574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048703 -0.350355 -0.404952 2 6 0 -2.674426 -0.980432 -0.089198 3 6 0 -1.912584 -0.144221 0.926169 4 6 0 -1.801770 1.293673 0.390142 5 6 0 -2.959076 2.033018 -0.133933 6 6 0 -4.228881 1.154556 -0.107669 7 1 0 -4.276613 -0.534499 -1.471783 8 1 0 -2.808871 -2.015672 0.272130 9 1 0 -3.136299 2.959506 0.448610 10 1 0 -4.958100 1.569199 -0.830555 11 6 0 1.986109 1.216190 -0.002492 12 6 0 0.700825 2.069314 -0.073709 13 6 0 -0.458543 1.306935 0.412018 14 6 0 -0.335871 -0.127990 0.951816 15 6 0 0.475815 -0.949517 -0.036817 16 6 0 1.844889 -0.289962 -0.313659 17 1 0 2.734120 1.648612 -0.695154 18 1 0 0.839402 3.000146 0.511978 19 1 0 0.621844 -1.980315 0.332731 20 1 0 2.103351 -0.461779 -1.375523 21 1 0 -2.083536 -1.057380 -1.024521 22 1 0 -4.822021 -0.897823 0.169080 23 1 0 -4.697804 1.256096 0.890397 24 1 0 -2.749312 2.360848 -1.174644 25 1 0 0.519755 2.390654 -1.121898 26 1 0 2.414513 1.321079 1.013156 27 1 0 2.614365 -0.825739 0.276287 28 1 0 -0.083793 -1.042751 -0.989594 29 1 0 0.069702 -0.209633 1.971704 30 1 0 -2.349276 -0.235027 1.932100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544453 0.000000 3 C 2.525347 1.520073 0.000000 4 C 2.895464 2.482508 1.538552 0.000000 5 C 2.634617 3.027194 2.638054 1.469913 0.000000 6 C 1.544538 2.640993 2.849714 2.481539 1.544276 7 H 1.106337 2.162730 3.389856 3.596363 3.180863 8 H 2.183782 1.104697 2.175645 3.461206 4.071774 9 H 3.537828 4.003208 3.370261 2.135273 1.108668 10 H 2.166294 3.502199 3.911145 3.395356 2.167143 11 C 6.247799 5.152985 4.232368 3.808962 5.013915 12 C 5.340650 4.549013 3.567828 2.660781 3.660576 13 C 4.037734 3.223880 2.117649 1.343470 2.660437 14 C 3.959215 2.698001 1.577005 2.117890 3.567914 15 C 4.578841 3.150829 2.698202 3.225149 4.550102 16 C 5.894609 4.577264 3.959421 4.037494 5.339159 17 H 7.077201 6.044124 5.237824 4.677408 5.733692 18 H 5.996682 5.343539 4.199050 3.146853 3.972527 19 H 5.001496 3.470330 3.185394 4.073843 5.398852 20 H 6.229141 4.975017 4.639651 4.631322 5.778730 21 H 2.178447 1.109009 2.160619 2.758281 3.333208 22 H 1.107815 2.164646 3.099342 3.738106 3.486001 23 H 2.163319 3.171076 3.117630 2.939164 2.162414 24 H 3.103460 3.513965 3.374744 2.117841 1.111105 25 H 5.375682 4.757466 4.066502 2.979783 3.634040 26 H 6.824799 5.692929 4.569293 4.262152 5.540589 27 H 6.714652 5.303661 4.623860 4.899705 6.277262 28 H 4.067153 2.743352 2.796780 3.211540 4.296483 29 H 4.757054 3.517341 2.242071 2.874661 4.317023 30 H 2.891914 2.178761 1.100383 2.239268 3.127999 6 7 8 9 10 6 C 0.000000 7 H 2.171634 0.000000 8 H 3.494428 2.718340 0.000000 9 H 2.181977 4.146842 4.989064 0.000000 10 H 1.107364 2.302421 4.322777 2.624534 0.000000 11 C 6.216185 6.666740 5.788971 5.429707 7.002311 12 C 5.013974 5.788726 5.396729 3.973510 5.731175 13 C 3.809034 4.638668 4.072263 3.146857 4.675338 14 C 4.233551 4.644193 3.184501 4.198600 5.236630 15 C 5.154252 4.981661 3.467174 5.344481 6.041638 16 C 6.246579 6.234889 4.997870 5.996027 7.071374 17 H 7.005184 7.383732 6.714713 6.122782 7.693822 18 H 5.429333 6.527069 6.206920 3.976414 6.120543 19 H 5.792314 5.416783 3.431432 6.207971 6.714765 20 H 6.657113 6.381104 5.409184 6.518173 7.367900 21 H 3.214932 2.298485 1.767975 4.406110 3.898675 22 H 2.154220 1.766892 2.304990 4.218860 2.665330 23 H 1.107401 2.993916 3.828158 2.352675 1.768464 24 H 2.186938 3.286940 4.609840 1.772881 2.371466 25 H 5.010603 5.628862 5.695505 4.019555 5.546762 26 H 6.739336 7.374907 6.242336 5.815038 7.603700 27 H 7.134353 7.115205 5.552247 6.886793 8.018919 28 H 4.773647 4.250949 3.156671 5.234910 5.532310 29 H 4.966148 5.554602 3.799541 4.758330 6.024592 30 H 3.102340 3.923103 2.477384 3.609043 4.206360 11 12 13 14 15 11 C 0.000000 12 C 1.544296 0.000000 13 C 2.481205 1.470132 0.000000 14 C 2.847651 2.637155 1.537998 0.000000 15 C 2.640540 3.027431 2.483154 1.520243 0.000000 16 C 1.544429 2.632992 2.895252 2.526535 1.544674 17 H 1.107380 2.167366 3.396420 3.910713 3.504801 18 H 2.182228 1.108459 2.135795 3.370454 4.004150 19 H 3.491595 4.070741 3.461146 2.175223 1.104732 20 H 2.171299 3.173048 3.589840 3.387880 2.163076 21 H 4.772387 4.293359 3.208462 2.797142 2.745446 22 H 7.130857 6.274127 4.894886 4.618534 5.302088 23 H 6.743407 5.544008 4.266470 4.576672 5.700070 24 H 5.010828 3.633248 2.979236 4.067043 4.759686 25 H 2.186923 1.111191 2.117643 3.372826 3.512275 26 H 1.107282 2.162836 2.935305 3.109369 3.164901 27 H 2.154506 3.487903 3.742924 3.105976 2.164890 28 H 3.218956 3.337577 2.761517 2.160881 1.108891 29 H 3.098877 3.126601 2.238670 1.100603 2.178649 30 H 4.964296 4.316986 2.874572 2.241921 3.516855 16 17 18 19 20 16 C 0.000000 17 H 2.166643 0.000000 18 H 3.538007 2.621788 0.000000 19 H 2.184251 4.322889 4.988433 0.000000 20 H 1.106291 2.305325 4.140671 2.723775 0.000000 21 H 4.065314 5.535403 5.231436 3.164336 4.243579 22 H 6.711946 8.020380 6.882111 5.552859 7.108917 23 H 6.829853 7.609306 5.817694 6.251720 7.371648 24 H 5.373525 5.550244 4.016499 5.699348 5.617464 25 H 3.097569 2.374057 1.772909 4.607791 3.272381 26 H 2.163414 1.768545 2.356145 3.817832 2.996864 27 H 1.107784 2.660912 4.224150 2.303556 1.766941 28 H 2.177933 3.907782 4.410445 1.767906 2.295663 29 H 2.894931 4.202896 3.609145 2.475158 3.924696 30 H 4.757885 6.024240 4.759281 3.798890 5.551367 21 22 23 24 25 21 H 0.000000 22 H 2.991562 0.000000 23 H 3.981644 2.274884 0.000000 24 H 3.485696 4.089089 3.046554 0.000000 25 H 4.321522 6.404317 5.706091 3.269628 0.000000 26 H 5.481025 7.615997 7.113673 5.703742 3.048369 27 H 4.880167 7.437508 7.627515 6.405354 4.085033 28 H 2.000102 4.879993 5.487091 4.327091 3.488559 29 H 3.785826 5.258518 5.103597 4.945070 4.066253 30 H 3.080340 3.108377 2.970552 4.068225 4.944941 26 27 28 29 30 26 H 0.000000 27 H 2.278540 0.000000 28 H 3.979978 2.988244 0.000000 29 H 2.959735 3.119188 3.080086 0.000000 30 H 5.095056 5.265775 3.784327 2.419435 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 -2.947827 -0.806659 -0.466628 2 6 0 -1.574961 -1.456855 -0.187669 3 6 0 -0.788327 -0.650905 0.833249 4 6 0 -0.671878 0.797459 0.327459 5 6 0 -1.830117 1.559448 -0.160905 6 6 0 -3.108056 0.692910 -0.133133 7 1 0 -3.194936 -0.964737 -1.533366 8 1 0 -1.713853 -2.498558 0.152802 9 1 0 -1.988532 2.474369 0.444875 10 1 0 -3.844779 1.130600 -0.834503 11 6 0 3.108128 0.692222 -0.129341 12 6 0 1.830460 1.559083 -0.160384 13 6 0 0.671592 0.797271 0.327422 14 6 0 0.788677 -0.650462 0.833190 15 6 0 1.575868 -1.457509 -0.186685 16 6 0 2.946780 -0.805177 -0.471431 17 1 0 3.849036 1.132762 -0.824518 18 1 0 1.987882 2.475230 0.443416 19 1 0 1.717576 -2.497659 0.157466 20 1 0 3.186158 -0.955733 -1.540968 21 1 0 -1.000202 -1.518603 -1.134105 22 1 0 -3.717123 -1.359318 0.107832 23 1 0 -3.559601 0.776665 0.874552 24 1 0 -1.634080 1.908387 -1.197420 25 1 0 1.635546 1.905472 -1.198059 26 1 0 3.554066 0.770277 0.881164 27 1 0 3.720371 -1.361386 0.093700 28 1 0 0.999891 -1.524049 -1.131916 29 1 0 1.209991 -0.758759 1.844176 30 1 0 -1.209444 -0.759925 1.844001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9731642 0.6472010 0.5357618 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 415.9581928351 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000013 0.000178 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.167082240213E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000677054 0.000208051 -0.000256113 2 6 -0.000077144 0.000096205 0.000161561 3 6 -0.000693199 0.001145581 -0.000878849 4 6 -0.001477353 -0.001197448 0.000501543 5 6 0.000419350 -0.000692351 -0.001499167 6 6 0.000916327 -0.000100051 0.001089139 7 1 0.000306091 0.000108215 -0.000288219 8 1 0.000230542 0.000269027 0.000136680 9 1 -0.000096667 0.000379292 -0.000135906 10 1 -0.000108790 -0.000005040 0.000565128 11 6 -0.001040819 -0.000129727 0.001058953 12 6 -0.000430441 -0.000745554 -0.001634087 13 6 0.001644799 -0.000867031 0.000473418 14 6 0.000780200 0.000911379 -0.000748597 15 6 0.000085971 0.000113457 0.000212067 16 6 -0.000704979 0.000201919 -0.000241527 17 1 0.000078472 -0.000041037 0.000580863 18 1 0.000096101 0.000405350 -0.000080250 19 1 -0.000208807 0.000281007 0.000102084 20 1 -0.000306478 0.000074735 -0.000310855 21 1 0.000141051 -0.000211829 -0.000178971 22 1 -0.000529831 -0.000120421 -0.000425060 23 1 0.000322513 -0.000027084 0.000659359 24 1 0.000037688 0.000117867 0.000069073 25 1 -0.000008753 0.000142467 0.000091592 26 1 -0.000342029 -0.000008905 0.000687841 27 1 0.000550728 -0.000075915 -0.000416410 28 1 -0.000199725 -0.000222816 -0.000195178 29 1 0.000193895 -0.000004637 0.000424774 30 1 -0.000255768 -0.000004706 0.000475115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644799 RMS 0.000562890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172109 RMS 0.000315583 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 15 16 17 DE= 1.63D-04 DEPred=-1.54D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.92D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00663 0.01632 0.01785 0.01968 Eigenvalues --- 0.02194 0.02326 0.02405 0.03311 0.03554 Eigenvalues --- 0.03843 0.04001 0.04226 0.04783 0.04833 Eigenvalues --- 0.05262 0.05363 0.05626 0.05888 0.06051 Eigenvalues --- 0.06062 0.06224 0.06395 0.06434 0.06663 Eigenvalues --- 0.06887 0.06929 0.07103 0.07897 0.08025 Eigenvalues --- 0.08541 0.09005 0.09097 0.09827 0.09852 Eigenvalues --- 0.09867 0.09894 0.09928 0.09972 0.10063 Eigenvalues --- 0.10332 0.10387 0.11345 0.12560 0.13061 Eigenvalues --- 0.13066 0.13311 0.18178 0.18724 0.21070 Eigenvalues --- 0.21192 0.21245 0.29803 0.32618 0.34385 Eigenvalues --- 0.36790 0.37190 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37288 0.37316 Eigenvalues --- 0.37462 0.37764 0.40151 0.41170 0.41267 Eigenvalues --- 0.42954 0.43864 0.45389 0.46166 0.46454 Eigenvalues --- 0.46500 0.46542 0.53017 0.67187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.67199057D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.15280 1.59449 -0.83252 -0.70982 1.10066 Iteration 1 RMS(Cart)= 0.00783492 RMS(Int)= 0.00255819 Iteration 2 RMS(Cart)= 0.00003735 RMS(Int)= 0.00255806 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00255806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91859 -0.00059 0.00193 -0.00004 -0.00043 2.91816 R2 2.91875 -0.00014 0.00106 -0.00037 -0.00033 2.91843 R3 2.09067 0.00020 -0.00091 0.00024 -0.00067 2.09000 R4 2.09347 0.00021 -0.00056 0.00096 0.00039 2.09386 R5 2.87252 -0.00055 0.00220 -0.00132 0.00036 2.87288 R6 2.08757 -0.00024 0.00070 -0.00108 -0.00038 2.08720 R7 2.09572 0.00024 -0.00047 0.00136 0.00089 2.09661 R8 2.90744 -0.00117 -0.00020 -0.00107 -0.00103 2.90641 R9 2.98011 0.00003 -0.00179 0.00310 0.00053 2.98064 R10 2.07942 0.00054 -0.00404 0.00427 0.00023 2.07965 R11 2.77773 -0.00098 -0.00426 0.00243 0.00023 2.77796 R12 2.53879 0.00016 -0.00235 0.00125 -0.00031 2.53848 R13 2.91826 -0.00087 -0.00237 0.00098 0.00024 2.91850 R14 2.09508 0.00026 -0.00104 0.00096 -0.00008 2.09500 R15 2.09968 -0.00002 0.00017 0.00000 0.00017 2.09985 R16 2.09261 -0.00030 0.00051 -0.00128 -0.00077 2.09185 R17 2.09268 0.00046 -0.00111 0.00169 0.00059 2.09327 R18 2.91830 -0.00091 -0.00253 0.00105 0.00025 2.91855 R19 2.91855 -0.00013 0.00100 -0.00027 -0.00039 2.91816 R20 2.09264 -0.00033 0.00066 -0.00146 -0.00080 2.09184 R21 2.09246 0.00050 -0.00123 0.00185 0.00061 2.09307 R22 2.77815 -0.00109 -0.00379 0.00196 0.00027 2.77841 R23 2.09468 0.00031 -0.00129 0.00125 -0.00003 2.09465 R24 2.09985 -0.00004 0.00011 -0.00005 0.00006 2.09990 R25 2.90640 -0.00103 -0.00043 -0.00068 -0.00077 2.90563 R26 2.87284 -0.00063 0.00234 -0.00121 0.00073 2.87357 R27 2.07984 0.00047 -0.00385 0.00380 -0.00005 2.07979 R28 2.91901 -0.00064 0.00219 -0.00027 -0.00048 2.91853 R29 2.08764 -0.00026 0.00082 -0.00121 -0.00040 2.08725 R30 2.09550 0.00029 -0.00062 0.00163 0.00101 2.09651 R31 2.09059 0.00022 -0.00088 0.00025 -0.00063 2.08995 R32 2.09341 0.00020 -0.00049 0.00084 0.00035 2.09376 A1 2.05098 -0.00018 -0.00335 -0.00040 0.00107 2.05206 A2 1.88867 0.00016 0.00047 -0.00008 -0.00041 1.88826 A3 1.88977 0.00006 0.00063 0.00107 -0.00062 1.88915 A4 1.90048 0.00004 0.00360 -0.00166 -0.00004 1.90044 A5 1.87585 0.00002 -0.00137 0.00141 -0.00080 1.87505 A6 1.84794 -0.00009 0.00030 -0.00031 0.00079 1.84873 A7 1.93703 -0.00051 -0.00320 0.00129 0.00163 1.93867 A8 1.91866 0.00022 -0.00064 0.00142 -0.00083 1.91783 A9 1.90708 0.00028 0.00082 0.00054 0.00049 1.90757 A10 1.93696 -0.00001 0.00203 -0.00151 -0.00053 1.93643 A11 1.91186 0.00016 0.00108 -0.00169 -0.00142 1.91044 A12 1.85009 -0.00011 0.00000 -0.00012 0.00061 1.85070 A13 1.89389 0.00010 -0.00118 0.00069 0.00142 1.89531 A14 2.11486 -0.00039 0.00143 -0.00104 -0.00300 2.11187 A15 1.94587 0.00018 -0.00396 0.00170 -0.00153 1.94435 A16 1.49476 0.00000 0.00023 -0.00047 -0.00003 1.49473 A17 2.00887 -0.00002 0.00522 -0.00128 0.00314 2.01201 A18 1.96358 0.00009 0.00026 -0.00028 0.00107 1.96465 A19 2.13837 0.00045 -0.00744 0.00001 -0.00001 2.13836 A20 1.64643 0.00006 -0.00038 0.00064 0.00011 1.64655 A21 2.47839 -0.00050 0.00769 -0.00143 -0.00090 2.47749 A22 1.93393 -0.00069 -0.01081 -0.00130 0.00190 1.93583 A23 1.93783 0.00004 0.00331 0.00076 -0.00023 1.93761 A24 1.91104 0.00046 0.00228 -0.00013 -0.00136 1.90968 A25 1.91240 0.00005 -0.00162 0.00548 -0.00117 1.91123 A26 1.91665 0.00040 0.00501 -0.00298 -0.00008 1.91657 A27 1.85018 -0.00023 0.00114 -0.00190 0.00087 1.85106 A28 2.04324 0.00021 -0.00663 -0.00172 0.00069 2.04393 A29 1.89231 -0.00016 0.00302 0.00021 0.00078 1.89310 A30 1.88831 0.00015 0.00234 -0.00102 -0.00177 1.88654 A31 1.89376 -0.00022 0.00302 0.00122 0.00069 1.89444 A32 1.88741 -0.00003 -0.00015 0.00095 -0.00128 1.88614 A33 1.84956 0.00004 -0.00114 0.00056 0.00092 1.85048 A34 2.04132 0.00025 -0.00763 -0.00115 0.00072 2.04203 A35 1.89401 -0.00024 0.00330 0.00131 0.00083 1.89484 A36 1.88807 -0.00004 0.00010 0.00060 -0.00142 1.88665 A37 1.89289 -0.00019 0.00315 0.00021 0.00096 1.89385 A38 1.88868 0.00014 0.00276 -0.00132 -0.00194 1.88674 A39 1.84981 0.00005 -0.00118 0.00049 0.00089 1.85069 A40 1.93331 -0.00078 -0.01100 -0.00165 0.00205 1.93536 A41 1.91293 0.00007 -0.00168 0.00573 -0.00131 1.91162 A42 1.91652 0.00042 0.00520 -0.00305 0.00015 1.91667 A43 1.93852 0.00006 0.00302 0.00091 -0.00042 1.93811 A44 1.91041 0.00051 0.00234 -0.00009 -0.00147 1.90894 A45 1.85037 -0.00024 0.00120 -0.00191 0.00094 1.85131 A46 2.47869 -0.00044 0.00695 -0.00118 -0.00144 2.47725 A47 1.64712 -0.00004 0.00061 0.00004 0.00023 1.64735 A48 2.13754 0.00049 -0.00736 0.00025 0.00028 2.13782 A49 1.49487 -0.00001 -0.00046 -0.00022 -0.00031 1.49457 A50 2.11494 -0.00039 0.00233 -0.00149 -0.00295 2.11199 A51 1.96356 0.00009 0.00097 -0.00065 0.00141 1.96497 A52 1.89496 0.00010 -0.00225 0.00102 0.00089 1.89585 A53 2.00847 -0.00003 0.00452 -0.00095 0.00259 2.01107 A54 1.94527 0.00019 -0.00351 0.00176 -0.00095 1.94433 A55 1.93803 -0.00056 -0.00274 0.00102 0.00216 1.94019 A56 1.93613 0.00001 0.00157 -0.00096 -0.00052 1.93561 A57 1.91214 0.00016 0.00117 -0.00211 -0.00178 1.91035 A58 1.91900 0.00022 -0.00034 0.00123 -0.00074 1.91825 A59 1.90625 0.00032 0.00024 0.00086 0.00009 1.90634 A60 1.85009 -0.00012 0.00005 -0.00010 0.00071 1.85080 A61 2.05030 -0.00016 -0.00367 -0.00030 0.00099 2.05129 A62 1.90020 0.00003 0.00353 -0.00145 0.00000 1.90021 A63 1.87638 0.00001 -0.00119 0.00131 -0.00070 1.87569 A64 1.88892 0.00016 0.00060 -0.00045 -0.00053 1.88838 A65 1.88987 0.00005 0.00074 0.00122 -0.00052 1.88935 A66 1.84810 -0.00009 0.00026 -0.00032 0.00076 1.84886 D1 0.37176 -0.00002 0.00234 -0.00627 -0.00301 0.36875 D2 2.52130 -0.00023 0.00315 -0.00632 -0.00314 2.51816 D3 -1.73839 -0.00008 0.00318 -0.00535 -0.00260 -1.74098 D4 2.53170 0.00003 0.00479 -0.00889 -0.00260 2.52910 D5 -1.60194 -0.00018 0.00560 -0.00894 -0.00274 -1.60468 D6 0.42156 -0.00003 0.00563 -0.00797 -0.00219 0.41936 D7 -1.75604 0.00003 0.00571 -0.00875 -0.00220 -1.75824 D8 0.39350 -0.00018 0.00652 -0.00880 -0.00233 0.39117 D9 2.41700 -0.00003 0.00655 -0.00782 -0.00179 2.41521 D10 0.46378 0.00056 -0.01423 0.00870 -0.00334 0.46044 D11 2.61202 0.00028 -0.01223 0.00925 -0.00126 2.61076 D12 -1.67270 0.00033 -0.01048 0.00949 -0.00070 -1.67340 D13 -1.69019 0.00045 -0.01492 0.01053 -0.00357 -1.69375 D14 0.45805 0.00017 -0.01292 0.01108 -0.00149 0.45656 D15 2.45651 0.00022 -0.01117 0.01132 -0.00092 2.45559 D16 2.59874 0.00053 -0.01672 0.01099 -0.00406 2.59467 D17 -1.53621 0.00025 -0.01472 0.01154 -0.00199 -1.53820 D18 0.46225 0.00030 -0.01297 0.01178 -0.00142 0.46083 D19 -0.96780 -0.00024 0.00300 0.00269 0.00458 -0.96322 D20 -2.64774 -0.00014 0.00356 0.00325 0.00491 -2.64283 D21 1.26234 -0.00007 0.00600 0.00279 0.00862 1.27096 D22 -3.10677 -0.00016 0.00440 0.00103 0.00487 -3.10190 D23 1.49647 -0.00006 0.00496 0.00159 0.00520 1.50167 D24 -0.87664 0.00002 0.00740 0.00113 0.00891 -0.86773 D25 1.13952 -0.00011 0.00197 0.00309 0.00530 1.14483 D26 -0.54042 -0.00001 0.00253 0.00365 0.00564 -0.53478 D27 -2.91353 0.00007 0.00498 0.00319 0.00934 -2.90418 D28 0.85161 0.00035 0.00045 -0.00237 -0.00054 0.85107 D29 -2.11979 0.00040 -0.00118 0.00105 0.00289 -2.11690 D30 2.97153 -0.00005 0.00169 -0.00356 -0.00357 2.96796 D31 0.00013 0.00000 0.00005 -0.00014 -0.00014 -0.00001 D32 -1.34217 0.00005 0.00288 -0.00424 -0.00203 -1.34420 D33 1.96962 0.00010 0.00125 -0.00082 0.00140 1.97102 D34 1.90282 0.00006 -0.00121 0.00051 0.00139 1.90421 D35 -0.00145 0.00000 0.00138 -0.00037 0.00091 -0.00054 D36 -2.36665 0.00004 0.00373 -0.00069 0.00424 -2.36240 D37 -0.00011 0.00000 -0.00005 0.00012 0.00012 0.00001 D38 -1.90439 -0.00006 0.00253 -0.00076 -0.00035 -1.90475 D39 2.01360 -0.00002 0.00489 -0.00108 0.00298 2.01658 D40 -2.01422 0.00002 -0.00614 0.00175 -0.00340 -2.01762 D41 2.36469 -0.00004 -0.00355 0.00087 -0.00388 2.36081 D42 -0.00050 -0.00001 -0.00120 0.00055 -0.00055 -0.00105 D43 -0.03505 0.00032 -0.01005 0.00423 -0.00531 -0.04036 D44 2.09438 -0.00006 -0.01778 0.01083 -0.00565 2.08873 D45 -2.15179 -0.00003 -0.01322 0.00888 -0.00554 -2.15733 D46 2.82865 0.00043 -0.01152 -0.00091 -0.01068 2.81797 D47 -1.32510 0.00004 -0.01925 0.00569 -0.01101 -1.33612 D48 0.71191 0.00007 -0.01470 0.00374 -0.01091 0.70101 D49 2.90815 0.00015 -0.00306 -0.00485 -0.00502 2.90313 D50 -0.00013 0.00000 -0.00008 0.00014 0.00014 0.00001 D51 0.00067 0.00000 -0.00029 -0.00054 -0.00053 0.00013 D52 -2.90761 -0.00015 0.00269 0.00445 0.00463 -2.90298 D53 -0.62519 -0.00070 0.01474 -0.00698 0.00719 -0.61801 D54 -2.77269 -0.00046 0.01259 -0.00701 0.00506 -2.76763 D55 1.51176 -0.00038 0.01224 -0.00879 0.00429 1.51604 D56 -2.76943 -0.00033 0.01919 -0.01080 0.00701 -2.76243 D57 1.36625 -0.00008 0.01703 -0.01084 0.00488 1.37113 D58 -0.63248 -0.00001 0.01668 -0.01261 0.00411 -0.62838 D59 1.48823 -0.00031 0.01593 -0.00996 0.00667 1.49490 D60 -0.65927 -0.00007 0.01378 -0.00999 0.00454 -0.65473 D61 -2.65801 0.00001 0.01343 -0.01176 0.00377 -2.65424 D62 0.63279 0.00072 -0.01402 0.00607 -0.00754 0.62524 D63 2.77784 0.00032 -0.01892 0.01002 -0.00759 2.77025 D64 -1.47937 0.00031 -0.01558 0.00926 -0.00713 -1.48649 D65 2.77987 0.00046 -0.01204 0.00658 -0.00505 2.77482 D66 -1.35826 0.00006 -0.01694 0.01053 -0.00510 -1.36336 D67 0.66772 0.00005 -0.01360 0.00978 -0.00464 0.66308 D68 -1.50382 0.00038 -0.01146 0.00815 -0.00432 -1.50814 D69 0.64124 -0.00002 -0.01636 0.01210 -0.00437 0.63686 D70 2.66721 -0.00003 -0.01302 0.01135 -0.00391 2.66331 D71 -0.47665 -0.00059 0.01423 -0.00822 0.00360 -0.47305 D72 1.67691 -0.00047 0.01485 -0.01028 0.00363 1.68054 D73 -2.61169 -0.00056 0.01664 -0.01070 0.00416 -2.60753 D74 -2.62431 -0.00030 0.01239 -0.00930 0.00118 -2.62313 D75 -0.47075 -0.00019 0.01300 -0.01136 0.00121 -0.46954 D76 1.52384 -0.00027 0.01480 -0.01178 0.00174 1.52558 D77 1.65964 -0.00034 0.01036 -0.00931 0.00065 1.66029 D78 -2.46999 -0.00023 0.01097 -0.01136 0.00068 -2.46931 D79 -0.47540 -0.00031 0.01277 -0.01179 0.00121 -0.47419 D80 -2.83115 -0.00043 0.01134 0.00248 0.01187 -2.81929 D81 0.03367 -0.00034 0.00998 -0.00352 0.00565 0.03932 D82 1.32188 -0.00002 0.01939 -0.00430 0.01241 1.33429 D83 -2.09648 0.00007 0.01803 -0.01031 0.00619 -2.09029 D84 -0.71539 -0.00007 0.01496 -0.00245 0.01240 -0.70299 D85 2.14943 0.00002 0.01360 -0.00846 0.00618 2.15561 D86 0.00013 0.00000 0.00005 -0.00014 -0.00014 -0.00001 D87 2.12029 -0.00041 0.00196 -0.00168 -0.00327 2.11701 D88 -1.96934 -0.00010 -0.00139 0.00080 -0.00186 -1.97120 D89 -2.97200 0.00004 -0.00208 0.00374 0.00393 -2.96807 D90 -0.85184 -0.00037 -0.00017 0.00220 0.00079 -0.85105 D91 1.34171 -0.00005 -0.00352 0.00467 0.00221 1.34392 D92 2.64420 0.00013 -0.00436 -0.00336 -0.00588 2.63832 D93 -1.49947 0.00003 -0.00519 -0.00174 -0.00568 -1.50515 D94 0.53710 -0.00002 -0.00290 -0.00370 -0.00620 0.53090 D95 0.96339 0.00023 -0.00289 -0.00315 -0.00487 0.95852 D96 3.10291 0.00013 -0.00372 -0.00153 -0.00468 3.09823 D97 -1.14371 0.00009 -0.00143 -0.00349 -0.00520 -1.14890 D98 -1.26660 0.00005 -0.00454 -0.00398 -0.00823 -1.27482 D99 0.87292 -0.00005 -0.00537 -0.00235 -0.00803 0.86489 D100 2.90949 -0.00009 -0.00308 -0.00432 -0.00855 2.90094 D101 -0.36051 0.00000 -0.00254 0.00640 0.00289 -0.35762 D102 -2.51978 -0.00005 -0.00476 0.00895 0.00260 -2.51718 D103 1.76759 -0.00005 -0.00576 0.00893 0.00225 1.76984 D104 -2.50992 0.00022 -0.00344 0.00606 0.00260 -2.50732 D105 1.61400 0.00016 -0.00565 0.00862 0.00231 1.61631 D106 -0.38182 0.00016 -0.00666 0.00859 0.00195 -0.37987 D107 1.75006 0.00005 -0.00334 0.00499 0.00210 1.75217 D108 -0.40921 0.00000 -0.00555 0.00754 0.00181 -0.40739 D109 -2.40502 0.00000 -0.00656 0.00752 0.00146 -2.40357 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.029668 0.001800 NO RMS Displacement 0.007840 0.001200 NO Predicted change in Energy=-7.393429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.042753 -0.350825 -0.410838 2 6 0 -2.670879 -0.980167 -0.084460 3 6 0 -1.912990 -0.142126 0.932638 4 6 0 -1.801771 1.295690 0.398061 5 6 0 -2.958050 2.034204 -0.129782 6 6 0 -4.227043 1.154050 -0.116810 7 1 0 -4.262477 -0.536490 -1.478754 8 1 0 -2.808815 -2.013747 0.279680 9 1 0 -3.141664 2.957103 0.456385 10 1 0 -4.949921 1.567811 -0.845924 11 6 0 1.984782 1.215667 -0.011788 12 6 0 0.699762 2.070482 -0.069020 13 6 0 -0.458718 1.308856 0.420421 14 6 0 -0.336001 -0.126197 0.958703 15 6 0 0.472197 -0.949105 -0.032231 16 6 0 1.839185 -0.290475 -0.319953 17 1 0 2.726646 1.647289 -0.710854 18 1 0 0.844829 2.997479 0.521127 19 1 0 0.621463 -1.978405 0.339566 20 1 0 2.089127 -0.463887 -1.383249 21 1 0 -2.073459 -1.060512 -1.015897 22 1 0 -4.819705 -0.897962 0.158989 23 1 0 -4.704494 1.254271 0.877684 24 1 0 -2.741273 2.367211 -1.167503 25 1 0 0.511072 2.397495 -1.114138 26 1 0 2.422009 1.319112 1.000597 27 1 0 2.612503 -0.826028 0.265506 28 1 0 -0.094076 -1.045073 -0.981417 29 1 0 0.070767 -0.211729 1.977767 30 1 0 -2.351042 -0.237261 1.937710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544226 0.000000 3 C 2.526732 1.520262 0.000000 4 C 2.896089 2.483485 1.538004 0.000000 5 C 2.635135 3.028358 2.637669 1.470035 0.000000 6 C 1.544365 2.641510 2.852412 2.483365 1.544404 7 H 1.105981 2.161964 3.389753 3.596442 3.182723 8 H 2.182825 1.104497 2.175276 3.461290 4.071344 9 H 3.536442 4.002030 3.367740 2.135184 1.108624 10 H 2.166430 3.502292 3.912815 3.395939 2.167471 11 C 6.240539 5.148023 4.234167 3.809510 5.011539 12 C 5.335824 4.546198 3.567271 2.660100 3.658497 13 C 4.036192 3.223071 2.117220 1.343304 2.659984 14 C 3.958044 2.696128 1.577285 2.117679 3.567531 15 C 4.570127 3.143663 2.696536 3.224157 4.547114 16 C 5.882950 4.568567 3.958511 4.035843 5.334207 17 H 7.064505 6.035658 5.237298 4.675454 5.727401 18 H 5.997346 5.343089 4.199051 3.148924 3.976616 19 H 4.996702 3.466380 3.185452 4.073718 5.397613 20 H 6.209535 4.960953 4.635062 4.626906 5.769371 21 H 2.178961 1.109478 2.160087 2.761300 3.338408 22 H 1.108023 2.164135 3.101421 3.738608 3.485218 23 H 2.162065 3.170808 3.121769 2.942373 2.161793 24 H 3.107107 3.518931 3.375414 2.117029 1.111194 25 H 5.365186 4.753277 4.063870 2.974888 3.624327 26 H 6.824513 5.692234 4.575155 4.266604 5.543839 27 H 6.706392 5.297203 4.625243 4.899497 6.274412 28 H 4.049641 2.729222 2.790585 3.209104 4.290638 29 H 4.758764 3.515665 2.243308 2.876488 4.319689 30 H 2.896629 2.177929 1.100505 2.241017 3.130900 6 7 8 9 10 6 C 0.000000 7 H 2.171191 0.000000 8 H 3.493352 2.717997 0.000000 9 H 2.181192 4.148033 4.985114 0.000000 10 H 1.106959 2.302420 4.321906 2.626011 0.000000 11 C 6.213019 6.652090 5.787283 5.434357 6.993561 12 C 5.011541 5.779920 5.395613 3.977273 5.724961 13 C 3.809575 4.634734 4.072157 3.149002 4.673499 14 C 4.235088 4.639693 3.184137 4.198906 5.235895 15 C 5.149104 4.967879 3.463494 5.343894 6.032937 16 C 6.239154 6.215596 4.993309 5.996526 7.058459 17 H 6.996425 7.362500 6.710117 6.124959 7.678167 18 H 5.434067 6.524802 6.206433 3.987224 6.123064 19 H 5.790385 5.407243 3.430983 6.207577 6.709795 20 H 6.641957 6.352738 5.399745 6.515259 7.346068 21 H 3.217229 2.297963 1.768595 4.410204 3.900128 22 H 2.153617 1.767304 2.302872 4.214948 2.665866 23 H 1.107711 2.992491 3.825068 2.349375 1.769002 24 H 2.187059 3.292783 4.614292 1.773499 2.370776 25 H 4.999055 5.614979 5.694158 4.015244 5.530168 26 H 6.744311 7.367007 6.244132 5.825259 7.603738 27 H 7.130657 7.098707 5.549917 6.889046 8.009744 28 H 4.760788 4.228660 3.146189 5.231871 5.515863 29 H 4.972302 5.552478 3.797732 4.761913 6.028873 30 H 3.110656 3.926238 2.472756 3.608790 4.214389 11 12 13 14 15 11 C 0.000000 12 C 1.544429 0.000000 13 C 2.483180 1.470273 0.000000 14 C 2.851050 2.637124 1.537591 0.000000 15 C 2.640941 3.028374 2.483926 1.520629 0.000000 16 C 1.544225 2.633510 2.895924 2.528515 1.544420 17 H 1.106956 2.167787 3.397184 3.913116 3.504901 18 H 2.181363 1.108441 2.135609 3.367965 4.002573 19 H 3.490585 4.070204 3.461129 2.175027 1.104523 20 H 2.170874 3.174990 3.589896 3.388218 2.162209 21 H 4.760100 4.288410 3.206915 2.791192 2.731369 22 H 7.127246 6.271217 4.894548 4.619390 5.295603 23 H 6.748264 5.546930 4.270677 4.582138 5.699205 24 H 4.999733 3.624284 2.975177 4.064871 4.755332 25 H 2.187171 1.111221 2.116719 3.373904 3.517352 26 H 1.107606 2.162122 2.938587 3.114047 3.164381 27 H 2.153937 3.487156 3.743545 3.108692 2.164418 28 H 3.220680 3.342055 2.763892 2.160307 1.109427 29 H 3.107933 3.129451 2.240059 1.100576 2.178294 30 H 4.971008 4.319728 2.876376 2.243030 3.515405 16 17 18 19 20 16 C 0.000000 17 H 2.166869 0.000000 18 H 3.536496 2.623361 0.000000 19 H 2.183328 4.322133 4.984203 0.000000 20 H 1.105956 2.305560 4.141978 2.723214 0.000000 21 H 4.047973 5.519624 5.229354 3.153160 4.221142 22 H 6.703674 8.011388 6.884225 5.550340 7.092171 23 H 6.829371 7.609189 5.827598 6.253445 7.363231 24 H 5.363044 5.533982 4.013582 5.697686 5.603073 25 H 3.101580 2.373651 1.773546 4.612368 3.278748 26 H 2.162014 1.769058 2.352510 3.814779 2.995432 27 H 1.107971 2.661504 4.220097 2.301673 1.767332 28 H 2.178177 3.908771 4.413775 1.768644 2.294695 29 H 2.900521 4.211689 3.608323 2.471459 3.928586 30 H 4.760030 6.029041 4.762756 3.797556 5.549345 21 22 23 24 25 21 H 0.000000 22 H 2.991429 0.000000 23 H 3.983241 2.271982 0.000000 24 H 3.495460 4.091554 3.045597 0.000000 25 H 4.318248 6.395160 5.698811 3.252924 0.000000 26 H 5.471571 7.620114 7.127857 5.697249 3.047407 27 H 4.863664 7.433320 7.631570 6.396344 4.087852 28 H 1.979743 4.863510 5.477151 4.322726 3.497870 29 H 3.778911 5.262660 5.114925 4.944819 4.069619 30 H 3.078732 3.113626 2.981117 4.071597 4.944433 26 27 28 29 30 26 H 0.000000 27 H 2.275581 0.000000 28 H 3.981009 2.988038 0.000000 29 H 2.970972 3.125640 3.078702 0.000000 30 H 5.107102 5.270645 3.777269 2.422276 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 -2.942018 -0.807497 -0.473497 2 6 0 -1.571387 -1.457179 -0.183810 3 6 0 -0.788635 -0.649324 0.838866 4 6 0 -0.671726 0.798877 0.334382 5 6 0 -1.828992 1.560091 -0.157848 6 6 0 -3.106374 0.692182 -0.143326 7 1 0 -3.180986 -0.967244 -1.541472 8 1 0 -1.713732 -2.497216 0.159663 9 1 0 -1.993748 2.471465 0.451497 10 1 0 -3.836860 1.129022 -0.851083 11 6 0 3.106644 0.691361 -0.139672 12 6 0 1.829505 1.559627 -0.156776 13 6 0 0.671578 0.798551 0.334823 14 6 0 0.788650 -0.649233 0.839204 15 6 0 1.572276 -1.457689 -0.182874 16 6 0 2.940930 -0.806080 -0.478549 17 1 0 3.841300 1.131220 -0.841210 18 1 0 1.993476 2.471830 0.451205 19 1 0 1.717248 -2.496395 0.163601 20 1 0 3.171741 -0.958221 -1.549399 21 1 0 -0.990078 -1.522573 -1.126542 22 1 0 -3.715023 -1.359625 0.096883 23 1 0 -3.566508 0.774885 0.860894 24 1 0 -1.625840 1.913971 -1.191410 25 1 0 1.627083 1.911602 -1.191160 26 1 0 3.561343 0.768042 0.867383 27 1 0 3.718281 -1.361970 0.082086 28 1 0 0.989659 -1.527052 -1.124455 29 1 0 1.211108 -0.761328 1.849269 30 1 0 -1.211167 -0.762536 1.848698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680825 0.6481501 0.5366685 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 416.0066943078 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000002 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.167807253889E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000655988 0.000187048 -0.000159002 2 6 0.000039733 0.000289119 0.000009565 3 6 -0.000750159 0.000654602 -0.000627889 4 6 -0.002058536 -0.001265648 0.000390354 5 6 0.000473654 -0.000606860 -0.001608903 6 6 0.001236048 -0.000185295 0.001624502 7 1 0.000218698 0.000063827 -0.000452476 8 1 0.000279507 0.000142382 0.000132791 9 1 -0.000048021 0.000449695 -0.000161279 10 1 -0.000163404 0.000046656 0.000468315 11 6 -0.001395359 -0.000227068 0.001625180 12 6 -0.000476530 -0.000664036 -0.001694752 13 6 0.002229287 -0.000921379 0.000317109 14 6 0.000939605 0.000585305 -0.000677616 15 6 -0.000136749 0.000312278 0.000100260 16 6 -0.000710249 0.000192295 -0.000142435 17 1 0.000126822 0.000009131 0.000475700 18 1 0.000048778 0.000478359 -0.000118963 19 1 -0.000252827 0.000165382 0.000102945 20 1 -0.000208794 0.000037488 -0.000467637 21 1 -0.000009499 -0.000240516 -0.000121718 22 1 -0.000512706 -0.000127098 -0.000524201 23 1 0.000249401 0.000060017 0.000547738 24 1 -0.000041107 0.000172177 0.000094112 25 1 0.000083676 0.000202273 0.000093859 26 1 -0.000257228 0.000087282 0.000581011 27 1 0.000538021 -0.000082610 -0.000506964 28 1 -0.000051664 -0.000268682 -0.000108807 29 1 0.000115371 0.000189479 0.000395637 30 1 -0.000161757 0.000264401 0.000413564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229287 RMS 0.000633558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168779 RMS 0.000338092 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 15 17 18 DE= 7.25D-05 DEPred=-7.39D-05 R=-9.81D-01 Trust test=-9.81D-01 RLast= 5.31D-02 DXMaxT set to 7.50D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00724 0.01632 0.01789 0.01958 Eigenvalues --- 0.02194 0.02269 0.02328 0.03312 0.03508 Eigenvalues --- 0.03841 0.04001 0.04201 0.04778 0.04805 Eigenvalues --- 0.05259 0.05358 0.05571 0.05895 0.06052 Eigenvalues --- 0.06059 0.06223 0.06355 0.06423 0.06668 Eigenvalues --- 0.06877 0.06926 0.07091 0.07885 0.08023 Eigenvalues --- 0.08529 0.09020 0.09105 0.09840 0.09859 Eigenvalues --- 0.09876 0.09904 0.09934 0.09978 0.10059 Eigenvalues --- 0.10325 0.10401 0.11341 0.12562 0.13066 Eigenvalues --- 0.13071 0.13293 0.18162 0.18621 0.21081 Eigenvalues --- 0.21189 0.21251 0.29785 0.32587 0.34230 Eigenvalues --- 0.36520 0.36765 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37292 0.37331 Eigenvalues --- 0.37421 0.37730 0.40108 0.41215 0.41282 Eigenvalues --- 0.42963 0.43840 0.45405 0.46172 0.46454 Eigenvalues --- 0.46500 0.46538 0.52883 0.67185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.03675879D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37312 0.00000 0.47059 0.00000 0.15630 Iteration 1 RMS(Cart)= 0.07492604 RMS(Int)= 0.00306158 Iteration 2 RMS(Cart)= 0.00416600 RMS(Int)= 0.00032106 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00032096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91816 -0.00054 0.00030 0.00274 0.00341 2.92157 R2 2.91843 -0.00003 0.00161 -0.00098 0.00074 2.91917 R3 2.09000 0.00038 0.00276 -0.00299 -0.00023 2.08977 R4 2.09386 0.00015 -0.00146 0.00084 -0.00062 2.09324 R5 2.87288 -0.00047 -0.00212 0.00283 0.00080 2.87368 R6 2.08720 -0.00012 -0.00089 0.00074 -0.00015 2.08705 R7 2.09661 0.00011 -0.00134 -0.00134 -0.00268 2.09393 R8 2.90641 -0.00107 0.00573 -0.00218 0.00362 2.91002 R9 2.98064 0.00011 -0.00446 0.00075 -0.00325 2.97739 R10 2.07965 0.00042 0.00046 -0.00067 -0.00020 2.07945 R11 2.77796 -0.00105 -0.00118 0.00160 0.00014 2.77810 R12 2.53848 0.00048 0.00059 -0.00036 -0.00023 2.53824 R13 2.91850 -0.00097 -0.00083 -0.00173 -0.00290 2.91560 R14 2.09500 0.00030 0.00186 -0.00394 -0.00208 2.09291 R15 2.09985 -0.00004 -0.00211 0.00353 0.00142 2.10127 R16 2.09185 -0.00018 0.00184 -0.00228 -0.00044 2.09141 R17 2.09327 0.00039 -0.00120 0.00093 -0.00027 2.09300 R18 2.91855 -0.00104 -0.00086 -0.00190 -0.00308 2.91547 R19 2.91816 -0.00004 0.00171 -0.00109 0.00080 2.91896 R20 2.09184 -0.00021 0.00198 -0.00246 -0.00048 2.09136 R21 2.09307 0.00044 -0.00130 0.00105 -0.00024 2.09283 R22 2.77841 -0.00117 -0.00158 0.00200 0.00007 2.77848 R23 2.09465 0.00034 0.00179 -0.00399 -0.00220 2.09245 R24 2.09990 -0.00004 -0.00167 0.00327 0.00161 2.10151 R25 2.90563 -0.00092 0.00530 -0.00202 0.00319 2.90881 R26 2.87357 -0.00068 -0.00357 0.00388 0.00037 2.87395 R27 2.07979 0.00039 0.00159 -0.00154 0.00005 2.07984 R28 2.91853 -0.00060 0.00055 0.00251 0.00347 2.92200 R29 2.08725 -0.00015 -0.00075 0.00054 -0.00021 2.08704 R30 2.09651 0.00014 -0.00172 -0.00109 -0.00281 2.09371 R31 2.08995 0.00040 0.00262 -0.00288 -0.00026 2.08970 R32 2.09376 0.00015 -0.00134 0.00072 -0.00062 2.09314 A1 2.05206 -0.00022 -0.01042 -0.00786 -0.01841 2.03364 A2 1.88826 0.00020 0.00128 0.00455 0.00586 1.89412 A3 1.88915 0.00007 0.00711 -0.00324 0.00392 1.89308 A4 1.90044 0.00004 0.00107 0.00693 0.00805 1.90849 A5 1.87505 0.00005 0.00485 -0.00284 0.00204 1.87709 A6 1.84873 -0.00013 -0.00339 0.00342 0.00000 1.84873 A7 1.93867 -0.00054 -0.01508 0.00071 -0.01436 1.92430 A8 1.91783 0.00026 0.00932 -0.00465 0.00467 1.92250 A9 1.90757 0.00023 -0.00164 0.00315 0.00154 1.90911 A10 1.93643 -0.00002 0.00626 -0.00067 0.00554 1.94197 A11 1.91044 0.00024 0.00308 0.00031 0.00352 1.91396 A12 1.85070 -0.00015 -0.00147 0.00126 -0.00022 1.85048 A13 1.89531 0.00005 -0.01324 0.00468 -0.00853 1.88678 A14 2.11187 -0.00037 0.01013 -0.00164 0.00921 2.12107 A15 1.94435 0.00029 0.00633 -0.00507 0.00132 1.94567 A16 1.49473 0.00004 0.00043 0.00020 0.00048 1.49521 A17 2.01201 -0.00012 -0.01149 0.01017 -0.00132 2.01069 A18 1.96465 0.00003 0.00200 -0.00441 -0.00255 1.96211 A19 2.13836 0.00059 -0.00809 -0.00037 -0.00839 2.12997 A20 1.64655 0.00002 -0.00050 -0.00022 -0.00063 1.64592 A21 2.47749 -0.00059 0.01244 -0.00810 0.00498 2.48248 A22 1.93583 -0.00082 -0.01263 -0.00639 -0.02032 1.91551 A23 1.93761 0.00006 -0.00169 0.01308 0.01174 1.94934 A24 1.90968 0.00055 0.01031 -0.01072 0.00010 1.90977 A25 1.91123 0.00009 0.00483 0.00225 0.00791 1.91914 A26 1.91657 0.00044 0.00351 -0.00167 0.00192 1.91849 A27 1.85106 -0.00028 -0.00399 0.00380 -0.00046 1.85060 A28 2.04393 0.00031 -0.00856 -0.01031 -0.02006 2.02387 A29 1.89310 -0.00020 -0.00194 0.00753 0.00588 1.89898 A30 1.88654 0.00018 0.00796 -0.00172 0.00666 1.89320 A31 1.89444 -0.00030 0.00074 0.00333 0.00456 1.89901 A32 1.88614 -0.00003 0.00447 0.00000 0.00472 1.89086 A33 1.85048 0.00003 -0.00220 0.00221 -0.00020 1.85028 A34 2.04203 0.00036 -0.00856 -0.01081 -0.02061 2.02142 A35 1.89484 -0.00032 0.00028 0.00375 0.00452 1.89936 A36 1.88665 -0.00004 0.00498 -0.00035 0.00493 1.89157 A37 1.89385 -0.00023 -0.00264 0.00817 0.00587 1.89972 A38 1.88674 0.00018 0.00854 -0.00190 0.00705 1.89379 A39 1.85069 0.00004 -0.00212 0.00220 -0.00014 1.85055 A40 1.93536 -0.00093 -0.01283 -0.00697 -0.02121 1.91415 A41 1.91162 0.00011 0.00556 0.00179 0.00823 1.91985 A42 1.91667 0.00046 0.00236 -0.00074 0.00170 1.91837 A43 1.93811 0.00009 -0.00099 0.01280 0.01221 1.95031 A44 1.90894 0.00062 0.01052 -0.01064 0.00040 1.90934 A45 1.85131 -0.00030 -0.00431 0.00415 -0.00044 1.85087 A46 2.47725 -0.00050 0.01519 -0.01061 0.00532 2.48257 A47 1.64735 -0.00010 -0.00153 0.00071 -0.00059 1.64676 A48 2.13782 0.00062 -0.00928 0.00045 -0.00871 2.12911 A49 1.49457 0.00004 0.00159 -0.00070 0.00073 1.49530 A50 2.11199 -0.00040 0.01107 -0.00276 0.00910 2.12109 A51 1.96497 0.00003 -0.00027 -0.00233 -0.00284 1.96212 A52 1.89585 0.00008 -0.01019 0.00235 -0.00782 1.88802 A53 2.01107 -0.00011 -0.01062 0.01005 -0.00054 2.01053 A54 1.94433 0.00028 0.00418 -0.00363 0.00050 1.94482 A55 1.94019 -0.00063 -0.01650 0.00152 -0.01511 1.92508 A56 1.93561 0.00000 0.00637 -0.00102 0.00534 1.94095 A57 1.91035 0.00025 0.00452 -0.00094 0.00376 1.91411 A58 1.91825 0.00027 0.00866 -0.00399 0.00471 1.92297 A59 1.90634 0.00030 -0.00046 0.00267 0.00225 1.90859 A60 1.85080 -0.00017 -0.00202 0.00183 -0.00021 1.85059 A61 2.05129 -0.00019 -0.00999 -0.00845 -0.01859 2.03270 A62 1.90021 0.00002 0.00091 0.00710 0.00804 1.90825 A63 1.87569 0.00004 0.00445 -0.00248 0.00203 1.87771 A64 1.88838 0.00020 0.00167 0.00427 0.00598 1.89436 A65 1.88935 0.00005 0.00667 -0.00276 0.00395 1.89331 A66 1.84886 -0.00013 -0.00324 0.00333 0.00005 1.84891 D1 0.36875 0.00000 0.02806 -0.01484 0.01334 0.38209 D2 2.51816 -0.00021 0.03213 -0.01844 0.01379 2.53195 D3 -1.74098 -0.00011 0.03468 -0.01775 0.01706 -1.72392 D4 2.52910 0.00005 0.02290 -0.00746 0.01542 2.54452 D5 -1.60468 -0.00016 0.02696 -0.01106 0.01587 -1.58881 D6 0.41936 -0.00005 0.02952 -0.01037 0.01914 0.43850 D7 -1.75824 0.00003 0.02323 -0.00278 0.02046 -1.73778 D8 0.39117 -0.00018 0.02730 -0.00638 0.02091 0.41208 D9 2.41521 -0.00007 0.02985 -0.00569 0.02418 2.43939 D10 0.46044 0.00062 0.02438 0.04729 0.07150 0.53194 D11 2.61076 0.00028 0.01761 0.05044 0.06778 2.67854 D12 -1.67340 0.00030 0.01815 0.05599 0.07408 -1.59932 D13 -1.69375 0.00049 0.02953 0.04114 0.07067 -1.62308 D14 0.45656 0.00015 0.02276 0.04429 0.06695 0.52351 D15 2.45559 0.00017 0.02331 0.04984 0.07325 2.52884 D16 2.59467 0.00060 0.03043 0.03515 0.06555 2.66023 D17 -1.53820 0.00026 0.02365 0.03830 0.06183 -1.47636 D18 0.46083 0.00028 0.02420 0.04386 0.06814 0.52897 D19 -0.96322 -0.00020 -0.04711 0.00436 -0.04262 -1.00584 D20 -2.64283 -0.00013 -0.04303 0.00178 -0.04137 -2.68420 D21 1.27096 -0.00011 -0.06729 0.01743 -0.04980 1.22115 D22 -3.10190 -0.00014 -0.05279 0.01029 -0.04239 3.13890 D23 1.50167 -0.00007 -0.04871 0.00770 -0.04114 1.46053 D24 -0.86773 -0.00005 -0.07297 0.02335 -0.04957 -0.91730 D25 1.14483 -0.00010 -0.05663 0.00896 -0.04756 1.09727 D26 -0.53478 -0.00003 -0.05256 0.00637 -0.04631 -0.58110 D27 -2.90418 -0.00001 -0.07681 0.02202 -0.05474 -2.95893 D28 0.85107 0.00035 0.01342 -0.03727 -0.02380 0.82727 D29 -2.11690 0.00037 -0.00786 -0.00050 -0.00903 -2.12593 D30 2.96796 -0.00002 0.02281 -0.03840 -0.01485 2.95310 D31 -0.00001 -0.00001 0.00153 -0.00163 -0.00008 -0.00009 D32 -1.34420 0.00002 0.02393 -0.04202 -0.01761 -1.36181 D33 1.97102 0.00003 0.00265 -0.00525 -0.00283 1.96818 D34 1.90421 0.00004 -0.01539 0.00683 -0.00850 1.89571 D35 -0.00054 -0.00003 -0.00579 0.00485 -0.00091 -0.00145 D36 -2.36240 -0.00006 -0.02630 0.01721 -0.00910 -2.37150 D37 0.00001 0.00000 -0.00133 0.00143 0.00007 0.00008 D38 -1.90475 -0.00006 0.00826 -0.00056 0.00766 -1.89708 D39 2.01658 -0.00009 -0.01225 0.01181 -0.00053 2.01605 D40 -2.01762 0.00011 0.01076 -0.00922 0.00159 -2.01603 D41 2.36081 0.00005 0.02035 -0.01121 0.00919 2.37000 D42 -0.00105 0.00002 -0.00016 0.00116 0.00100 -0.00005 D43 -0.04036 0.00035 0.03704 0.06692 0.10362 0.06326 D44 2.08873 -0.00006 0.03350 0.07440 0.10760 2.19633 D45 -2.15733 -0.00004 0.03376 0.08022 0.11406 -2.04327 D46 2.81797 0.00055 0.06866 0.00891 0.07699 2.89497 D47 -1.33612 0.00013 0.06512 0.01639 0.08097 -1.25515 D48 0.70101 0.00016 0.06538 0.02221 0.08743 0.78844 D49 2.90313 0.00025 0.02832 -0.05081 -0.02332 2.87981 D50 0.00001 0.00001 -0.00156 0.00168 0.00008 0.00009 D51 0.00013 0.00000 0.00271 -0.00229 0.00031 0.00044 D52 -2.90298 -0.00025 -0.02717 0.05020 0.02371 -2.87927 D53 -0.61801 -0.00078 -0.05599 -0.07176 -0.12785 -0.74586 D54 -2.76763 -0.00049 -0.04782 -0.07706 -0.12481 -2.89244 D55 1.51604 -0.00035 -0.04796 -0.08135 -0.12941 1.38664 D56 -2.76243 -0.00037 -0.04880 -0.08554 -0.13438 -2.89681 D57 1.37113 -0.00007 -0.04063 -0.09083 -0.13133 1.23980 D58 -0.62838 0.00006 -0.04076 -0.09513 -0.13593 -0.76431 D59 1.49490 -0.00033 -0.04877 -0.09046 -0.13951 1.35539 D60 -0.65473 -0.00004 -0.04060 -0.09576 -0.13647 -0.79119 D61 -2.65424 0.00010 -0.04074 -0.10005 -0.14106 -2.79530 D62 0.62524 0.00080 0.05727 0.07241 0.12972 0.75497 D63 2.77025 0.00036 0.05130 0.08513 0.13645 2.90670 D64 -1.48649 0.00033 0.05064 0.09075 0.14168 -1.34481 D65 2.77482 0.00049 0.04783 0.07853 0.12623 2.90105 D66 -1.36336 0.00005 0.04186 0.09125 0.13296 -1.23040 D67 0.66308 0.00001 0.04120 0.09687 0.13819 0.80127 D68 -1.50814 0.00034 0.04809 0.08285 0.13099 -1.37715 D69 0.63686 -0.00009 0.04211 0.09557 0.13772 0.77458 D70 2.66331 -0.00013 0.04146 0.10119 0.14294 2.80625 D71 -0.47305 -0.00067 -0.02522 -0.04844 -0.07352 -0.54657 D72 1.68054 -0.00052 -0.02966 -0.04298 -0.07266 1.60787 D73 -2.60753 -0.00064 -0.03066 -0.03682 -0.06748 -2.67501 D74 -2.62313 -0.00030 -0.01728 -0.05230 -0.06933 -2.69246 D75 -0.46954 -0.00015 -0.02173 -0.04684 -0.06847 -0.53802 D76 1.52558 -0.00027 -0.02273 -0.04069 -0.06329 1.46229 D77 1.66029 -0.00033 -0.01787 -0.05808 -0.07592 1.58437 D78 -2.46931 -0.00017 -0.02231 -0.05262 -0.07506 -2.54437 D79 -0.47419 -0.00029 -0.02331 -0.04647 -0.06987 -0.54407 D80 -2.81929 -0.00056 -0.07623 -0.00271 -0.07830 -2.89758 D81 0.03932 -0.00038 -0.03940 -0.06556 -0.10458 -0.06527 D82 1.33429 -0.00012 -0.07393 -0.00901 -0.08237 1.25192 D83 -2.09029 0.00006 -0.03711 -0.07186 -0.10866 -2.19895 D84 -0.70299 -0.00018 -0.07434 -0.01514 -0.08932 -0.79232 D85 2.15561 0.00000 -0.03752 -0.07799 -0.11561 2.04000 D86 -0.00001 -0.00001 0.00153 -0.00164 -0.00008 -0.00009 D87 2.11701 -0.00040 0.01262 -0.00454 0.00892 2.12593 D88 -1.97120 -0.00004 0.00230 0.00012 0.00279 -1.96841 D89 -2.96807 0.00000 -0.02331 0.03864 0.01441 -2.95366 D90 -0.85105 -0.00040 -0.01222 0.03573 0.02341 -0.82764 D91 1.34392 -0.00004 -0.02254 0.04039 0.01728 1.36121 D92 2.63832 0.00015 0.04608 -0.00395 0.04223 2.68055 D93 -1.50515 0.00006 0.05002 -0.00871 0.04141 -1.46374 D94 0.53090 0.00001 0.05415 -0.00764 0.04661 0.57751 D95 0.95852 0.00021 0.04634 -0.00348 0.04274 1.00126 D96 3.09823 0.00012 0.05029 -0.00824 0.04192 3.14015 D97 -1.14890 0.00008 0.05441 -0.00717 0.04711 -1.10179 D98 -1.27482 0.00009 0.06465 -0.01567 0.04898 -1.22585 D99 0.86489 -0.00001 0.06860 -0.02043 0.04815 0.91305 D100 2.90094 -0.00005 0.07272 -0.01936 0.05335 2.95429 D101 -0.35762 -0.00003 -0.02655 0.01449 -0.01219 -0.36981 D102 -2.51718 -0.00009 -0.02180 0.00757 -0.01424 -2.53141 D103 1.76984 -0.00007 -0.02229 0.00290 -0.01943 1.75041 D104 -2.50732 0.00021 -0.02934 0.01752 -0.01190 -2.51922 D105 1.61631 0.00015 -0.02460 0.01060 -0.01395 1.60236 D106 -0.37987 0.00017 -0.02509 0.00594 -0.01914 -0.39900 D107 1.75217 0.00008 -0.03154 0.01605 -0.01562 1.73654 D108 -0.40739 0.00002 -0.02679 0.00913 -0.01767 -0.42506 D109 -2.40357 0.00005 -0.02728 0.00446 -0.02286 -2.42642 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.363559 0.001800 NO RMS Displacement 0.075800 0.001200 NO Predicted change in Energy=-6.786610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073299 -0.343376 -0.375708 2 6 0 -2.681575 -0.967901 -0.124162 3 6 0 -1.911153 -0.143625 0.895395 4 6 0 -1.801026 1.296595 0.361553 5 6 0 -2.961667 2.018628 -0.179552 6 6 0 -4.230391 1.153715 -0.028840 7 1 0 -4.344205 -0.504253 -1.435736 8 1 0 -2.789107 -2.016007 0.206971 9 1 0 -3.107485 2.994529 0.323398 10 1 0 -5.032192 1.583665 -0.658999 11 6 0 1.984568 1.215171 0.077302 12 6 0 0.705420 2.055062 -0.119146 13 6 0 -0.458092 1.309850 0.383557 14 6 0 -0.335874 -0.127437 0.920817 15 6 0 0.483906 -0.936898 -0.071982 16 6 0 1.868445 -0.282037 -0.284395 17 1 0 2.801835 1.664529 -0.518466 18 1 0 0.814383 3.034659 0.385412 19 1 0 0.604341 -1.981133 0.266838 20 1 0 2.168586 -0.428364 -1.338596 21 1 0 -2.117247 -1.004537 -1.077048 22 1 0 -4.821908 -0.904066 0.217759 23 1 0 -4.586194 1.236221 1.016771 24 1 0 -2.785889 2.249593 -1.252947 25 1 0 0.561830 2.279652 -1.198795 26 1 0 2.297243 1.297691 1.136514 27 1 0 2.613771 -0.831852 0.323112 28 1 0 -0.050040 -0.989410 -1.041351 29 1 0 0.068415 -0.213541 1.940849 30 1 0 -2.346187 -0.238392 1.901694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546028 0.000000 3 C 2.516045 1.520684 0.000000 4 C 2.897634 2.477747 1.539918 0.000000 5 C 2.617875 3.000146 2.633330 1.470106 0.000000 6 C 1.544758 2.628530 2.813568 2.464677 1.542871 7 H 1.105861 2.167840 3.388800 3.597368 3.139162 8 H 2.187775 1.104418 2.179575 3.460280 4.056780 9 H 3.544454 4.010307 3.406816 2.142725 1.107521 10 H 2.170995 3.510262 3.891087 3.400642 2.169363 11 C 6.271526 5.155510 4.206214 3.797124 5.017644 12 C 5.352988 4.539831 3.565104 2.662445 3.667765 13 C 4.047142 3.223322 2.118006 1.343179 2.662206 14 C 3.961812 2.701977 1.575567 2.118328 3.565276 15 C 4.605718 3.166064 2.702112 3.224494 4.540780 16 C 5.942762 4.604212 3.961871 4.046523 5.351078 17 H 7.163765 6.095323 5.242202 4.700653 5.784307 18 H 5.989980 5.338715 4.217833 3.140350 3.950956 19 H 4.997543 3.460747 3.177928 4.066726 5.377152 20 H 6.316289 5.028918 4.660049 4.650141 5.800918 21 H 2.180630 1.108061 2.161984 2.732174 3.264670 22 H 1.107697 2.168412 3.083822 3.740229 3.487190 23 H 2.167300 3.128491 3.012400 2.861838 2.163894 24 H 3.024973 3.411349 3.332871 2.117727 1.111944 25 H 5.389079 4.713928 4.046424 2.997361 3.677230 26 H 6.750090 5.613452 4.454899 4.170896 5.468812 27 H 6.741206 5.315944 4.612602 4.901244 6.281991 28 H 4.128808 2.786876 2.816039 3.203110 4.274174 29 H 4.747324 3.520764 2.239766 2.875673 4.319731 30 H 2.860157 2.179166 1.100397 2.241746 3.131221 6 7 8 9 10 6 C 0.000000 7 H 2.177422 0.000000 8 H 3.489993 2.720702 0.000000 9 H 2.184853 4.106762 5.021991 0.000000 10 H 1.106726 2.331533 4.328854 2.580724 0.000000 11 C 6.216168 6.730458 5.765873 5.399600 7.064902 12 C 5.018247 5.812246 5.375097 3.951795 5.782201 13 C 3.797984 4.658612 4.065235 3.140230 4.699392 14 C 4.208380 4.664981 3.177204 4.217275 5.242050 15 C 5.157240 5.035639 3.457587 5.339525 6.093043 16 C 6.270765 6.322340 4.994085 5.988754 7.158210 17 H 7.067734 7.524020 6.732848 6.115366 7.835705 18 H 5.399935 6.515482 6.206948 3.922563 6.113805 19 H 5.769691 5.437650 3.394155 6.207903 6.733162 20 H 6.720516 6.513957 5.430295 6.505025 7.507418 21 H 3.197212 2.310472 1.767250 4.351361 3.920517 22 H 2.155265 1.766945 2.317070 4.260217 2.646078 23 H 1.107567 3.017051 3.802931 2.399789 1.768569 24 H 2.187686 3.169452 4.508516 1.772912 2.417046 25 H 5.059833 5.645834 5.626513 4.036334 5.662937 26 H 6.632403 7.346584 6.141303 5.722892 7.551573 27 H 7.135047 7.184309 5.532341 6.882874 8.078367 28 H 4.805569 4.339443 3.180361 5.204064 5.620387 29 H 4.922275 5.563906 3.797452 4.795227 6.000446 30 H 3.035646 3.898871 2.495632 3.677278 4.134206 11 12 13 14 15 11 C 0.000000 12 C 1.542798 0.000000 13 C 2.463604 1.470310 0.000000 14 C 2.810438 2.632321 1.539278 0.000000 15 C 2.627864 3.000519 2.478458 1.520827 0.000000 16 C 1.544650 2.615716 2.897075 2.517034 1.546256 17 H 1.106702 2.169546 3.400966 3.889459 3.512772 18 H 2.185132 1.107277 2.143400 3.407139 4.011444 19 H 3.486733 4.055868 3.460196 2.178964 1.104414 20 H 2.177117 3.129748 3.589797 3.386417 2.168193 21 H 4.804634 4.271553 3.200398 2.816746 2.789397 22 H 7.130148 6.278638 4.896101 4.606729 5.313821 23 H 6.637616 5.473754 4.177032 4.464749 5.622610 24 H 5.059332 3.675946 2.996648 4.046985 4.715926 25 H 2.187630 1.112071 2.117687 3.330571 3.409102 26 H 1.107477 2.164299 2.856390 3.001802 3.121224 27 H 2.155603 3.488792 3.745248 3.090931 2.168745 28 H 3.201748 3.269555 2.735593 2.162129 1.107941 29 H 3.030787 3.129843 2.241225 1.100604 2.178845 30 H 4.919014 4.319263 2.875187 2.239597 3.520332 16 17 18 19 20 16 C 0.000000 17 H 2.171434 0.000000 18 H 3.544032 2.577638 0.000000 19 H 2.188319 4.328572 5.021588 0.000000 20 H 1.105819 2.335342 4.098610 2.726787 0.000000 21 H 4.127475 5.624349 5.200802 3.188544 4.332291 22 H 6.737945 8.078439 6.878186 5.532329 7.177433 23 H 6.757256 7.558000 5.727060 6.152676 7.344770 24 H 5.386100 5.666076 4.032680 5.630493 5.632549 25 H 3.017553 2.420505 1.773001 4.506016 3.151914 26 H 2.167577 1.768656 2.404180 3.791166 3.020263 27 H 1.107642 2.641125 4.265160 2.315561 1.766993 28 H 2.180354 3.930648 4.356147 1.767226 2.307689 29 H 2.862955 4.128797 3.677860 2.492772 3.900209 30 H 4.748054 5.998368 4.795955 3.796777 5.560463 21 22 23 24 25 21 H 0.000000 22 H 3.000301 0.000000 23 H 3.937101 2.296696 0.000000 24 H 3.326767 4.031614 3.069143 0.000000 25 H 4.240068 6.413059 5.700844 3.348292 0.000000 26 H 5.448654 7.508272 6.884752 5.696829 3.070761 27 H 4.936882 7.436776 7.523136 6.413703 4.025931 28 H 2.067571 4.935926 5.455822 4.245089 3.329556 29 H 3.809264 5.230786 4.961966 4.941094 4.039411 30 H 3.084200 3.067239 2.824040 4.041679 4.940663 26 27 28 29 30 26 H 0.000000 27 H 2.301471 0.000000 28 H 3.934929 2.997077 0.000000 29 H 2.810419 3.078672 3.083751 0.000000 30 H 4.950404 5.238827 3.807602 2.415047 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 -2.971922 -0.801404 -0.432678 2 6 0 -1.582614 -1.444629 -0.217536 3 6 0 -0.787434 -0.649944 0.806497 4 6 0 -0.671591 0.800281 0.301741 5 6 0 -1.833603 1.544972 -0.204594 6 6 0 -3.108311 0.689340 -0.051416 7 1 0 -3.261683 -0.936838 -1.491273 8 1 0 -1.695236 -2.498518 0.092905 9 1 0 -1.961403 2.511206 0.321392 10 1 0 -3.915932 1.140470 -0.658930 11 6 0 3.107855 0.688349 -0.046692 12 6 0 1.834161 1.544607 -0.204024 13 6 0 0.671589 0.800062 0.301830 14 6 0 0.788133 -0.649552 0.806227 15 6 0 1.583450 -1.445391 -0.217016 16 6 0 2.970838 -0.799549 -0.438264 17 1 0 3.919762 1.142473 -0.646165 18 1 0 1.961160 2.512037 0.319439 19 1 0 1.698916 -2.497782 0.097424 20 1 0 3.252260 -0.926090 -1.500161 21 1 0 -1.034300 -1.466243 -1.180179 22 1 0 -3.716337 -1.367444 0.160987 23 1 0 -3.446165 0.752801 1.001452 24 1 0 -1.673050 1.797233 -1.275577 25 1 0 1.675239 1.793721 -1.276118 26 1 0 3.438579 0.745062 1.008727 27 1 0 3.720422 -1.369477 0.144982 28 1 0 1.033262 -1.471894 -1.178330 29 1 0 1.208122 -0.761461 1.817372 30 1 0 -1.206925 -0.762095 1.817598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122945 0.6449327 0.5348348 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 416.3801361952 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000007 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.160026714375E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000651221 -0.000021233 0.000222968 2 6 -0.000804316 -0.000080481 0.000506241 3 6 -0.000091986 0.000839574 -0.000908205 4 6 -0.000309906 -0.000872477 0.000214865 5 6 0.000040248 -0.000320970 -0.001022784 6 6 -0.000133581 -0.000083443 -0.000164556 7 1 0.000461500 0.000413078 -0.000146911 8 1 0.000170063 0.000491481 0.000281565 9 1 -0.000005396 0.000270297 0.000164771 10 1 -0.000107841 -0.000219912 0.000354340 11 6 0.000134627 -0.000092296 -0.000215285 12 6 -0.000077534 -0.000367112 -0.001116042 13 6 0.000405373 -0.000492098 0.000068144 14 6 0.000125486 0.000555089 -0.000735723 15 6 0.000790921 -0.000028182 0.000572659 16 6 -0.000665116 -0.000052001 0.000250725 17 1 0.000106091 -0.000261486 0.000354077 18 1 -0.000018243 0.000304112 0.000220642 19 1 -0.000144349 0.000482227 0.000236255 20 1 -0.000463125 0.000379729 -0.000166214 21 1 0.000102089 -0.000302312 -0.000262659 22 1 -0.000450867 -0.000209478 -0.000538955 23 1 0.000324194 -0.000043918 0.000447179 24 1 -0.000070729 0.000163295 0.000380555 25 1 0.000078917 0.000197313 0.000432489 26 1 -0.000324190 -0.000034783 0.000455715 27 1 0.000473656 -0.000169707 -0.000524344 28 1 -0.000128573 -0.000313633 -0.000287429 29 1 0.000171405 -0.000055633 0.000447070 30 1 -0.000240040 -0.000075041 0.000478847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116042 RMS 0.000398572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689278 RMS 0.000175053 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 16 18 19 DE= -7.78D-04 DEPred=-6.79D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-01 DXNew= 1.2613D+00 2.2800D+00 Trust test= 1.15D+00 RLast= 7.60D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00549 0.01602 0.01642 0.01777 Eigenvalues --- 0.02203 0.02371 0.02460 0.03318 0.03577 Eigenvalues --- 0.03881 0.04045 0.04244 0.04868 0.04902 Eigenvalues --- 0.05290 0.05442 0.05662 0.05899 0.06062 Eigenvalues --- 0.06075 0.06243 0.06422 0.06461 0.06685 Eigenvalues --- 0.06887 0.06987 0.07061 0.07828 0.07950 Eigenvalues --- 0.08512 0.08901 0.08975 0.09686 0.09691 Eigenvalues --- 0.09715 0.09756 0.09780 0.09824 0.09968 Eigenvalues --- 0.10209 0.10258 0.11175 0.12488 0.12958 Eigenvalues --- 0.12966 0.13170 0.18117 0.18583 0.20671 Eigenvalues --- 0.20928 0.21095 0.29772 0.32282 0.34163 Eigenvalues --- 0.35819 0.37005 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37235 0.37276 0.37314 Eigenvalues --- 0.37385 0.37698 0.39804 0.40967 0.41011 Eigenvalues --- 0.42870 0.43401 0.45178 0.45990 0.46454 Eigenvalues --- 0.46495 0.46526 0.52584 0.67265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.00185381D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96162 -0.20831 -0.29931 -0.64078 0.18678 Iteration 1 RMS(Cart)= 0.02020313 RMS(Int)= 0.00036573 Iteration 2 RMS(Cart)= 0.00033497 RMS(Int)= 0.00024929 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92157 -0.00055 -0.00063 -0.00058 -0.00110 2.92047 R2 2.91917 -0.00023 -0.00052 -0.00063 -0.00107 2.91810 R3 2.08977 -0.00003 -0.00151 -0.00032 -0.00183 2.08795 R4 2.09324 0.00012 0.00124 0.00003 0.00127 2.09451 R5 2.87368 -0.00024 0.00230 -0.00025 0.00202 2.87570 R6 2.08705 -0.00040 -0.00244 -0.00011 -0.00254 2.08450 R7 2.09393 0.00029 0.00247 -0.00049 0.00198 2.09591 R8 2.91002 -0.00069 -0.00335 -0.00142 -0.00476 2.90527 R9 2.97739 0.00024 0.00062 0.00098 0.00163 2.97902 R10 2.07945 0.00054 0.00341 -0.00078 0.00263 2.08208 R11 2.77810 -0.00002 0.00079 0.00021 0.00093 2.77903 R12 2.53824 0.00022 -0.00108 0.00112 0.00001 2.53825 R13 2.91560 -0.00007 -0.00120 0.00031 -0.00100 2.91461 R14 2.09291 0.00031 0.00025 0.00008 0.00032 2.09324 R15 2.10127 -0.00034 0.00022 -0.00087 -0.00066 2.10061 R16 2.09141 -0.00021 -0.00352 0.00039 -0.00313 2.08828 R17 2.09300 0.00031 0.00290 -0.00004 0.00286 2.09586 R18 2.91547 -0.00001 -0.00140 0.00053 -0.00099 2.91447 R19 2.91896 -0.00022 -0.00051 -0.00071 -0.00115 2.91781 R20 2.09136 -0.00022 -0.00371 0.00041 -0.00330 2.08806 R21 2.09283 0.00034 0.00314 0.00000 0.00313 2.09596 R22 2.77848 -0.00008 0.00055 0.00036 0.00083 2.77931 R23 2.09245 0.00037 0.00052 0.00017 0.00069 2.09314 R24 2.10151 -0.00039 -0.00010 -0.00100 -0.00110 2.10041 R25 2.90881 -0.00052 -0.00224 -0.00099 -0.00320 2.90562 R26 2.87395 -0.00025 0.00263 -0.00023 0.00238 2.87633 R27 2.07984 0.00048 0.00243 -0.00070 0.00173 2.08157 R28 2.92200 -0.00056 -0.00078 -0.00062 -0.00129 2.92071 R29 2.08704 -0.00040 -0.00254 -0.00014 -0.00268 2.08436 R30 2.09371 0.00033 0.00293 -0.00050 0.00244 2.09614 R31 2.08970 -0.00002 -0.00135 -0.00030 -0.00165 2.08805 R32 2.09314 0.00012 0.00108 0.00007 0.00115 2.09429 A1 2.03364 0.00000 -0.00566 -0.00017 -0.00656 2.02709 A2 1.89412 0.00006 0.00293 -0.00017 0.00290 1.89702 A3 1.89308 0.00004 0.00044 0.00091 0.00165 1.89472 A4 1.90849 -0.00006 0.00310 -0.00094 0.00242 1.91091 A5 1.87709 -0.00002 -0.00207 0.00087 -0.00099 1.87610 A6 1.84873 -0.00003 0.00183 -0.00053 0.00118 1.84991 A7 1.92430 0.00003 -0.00055 0.00217 0.00095 1.92526 A8 1.92250 0.00009 0.00285 0.00006 0.00321 1.92570 A9 1.90911 0.00004 -0.00018 -0.00031 -0.00035 1.90876 A10 1.94197 -0.00010 -0.00054 -0.00112 -0.00142 1.94056 A11 1.91396 -0.00006 -0.00244 -0.00067 -0.00296 1.91100 A12 1.85048 0.00001 0.00090 -0.00025 0.00051 1.85098 A13 1.88678 0.00004 0.00223 0.00078 0.00285 1.88964 A14 2.12107 -0.00007 -0.00423 0.00027 -0.00361 2.11746 A15 1.94567 0.00001 -0.00340 0.00042 -0.00326 1.94241 A16 1.49521 -0.00001 -0.00004 0.00005 0.00001 1.49522 A17 2.01069 0.00000 0.00689 -0.00071 0.00625 2.01694 A18 1.96211 0.00003 0.00122 -0.00090 0.00011 1.96222 A19 2.12997 0.00006 -0.00282 0.00063 -0.00269 2.12728 A20 1.64592 0.00008 0.00042 0.00011 0.00053 1.64645 A21 2.48248 -0.00014 -0.00137 -0.00048 -0.00121 2.48127 A22 1.91551 -0.00020 -0.00542 -0.00178 -0.00827 1.90724 A23 1.94934 -0.00004 0.00346 0.00016 0.00397 1.95331 A24 1.90977 0.00016 0.00000 -0.00009 0.00025 1.91002 A25 1.91914 0.00009 -0.00045 0.00096 0.00100 1.92014 A26 1.91849 0.00009 0.00177 0.00136 0.00331 1.92180 A27 1.85060 -0.00010 0.00086 -0.00051 0.00016 1.85075 A28 2.02387 -0.00004 -0.00480 -0.00278 -0.00856 2.01531 A29 1.89898 -0.00003 0.00383 0.00020 0.00431 1.90329 A30 1.89320 -0.00001 -0.00177 -0.00003 -0.00153 1.89167 A31 1.89901 0.00004 0.00263 0.00173 0.00472 1.90373 A32 1.89086 0.00003 -0.00234 0.00103 -0.00113 1.88972 A33 1.85028 0.00003 0.00313 0.00007 0.00306 1.85334 A34 2.02142 -0.00001 -0.00483 -0.00272 -0.00855 2.01287 A35 1.89936 0.00005 0.00306 0.00214 0.00557 1.90493 A36 1.89157 0.00002 -0.00274 0.00094 -0.00162 1.88995 A37 1.89972 -0.00006 0.00410 0.00001 0.00438 1.90410 A38 1.89379 -0.00002 -0.00192 -0.00020 -0.00185 1.89194 A39 1.85055 0.00003 0.00300 0.00003 0.00290 1.85345 A40 1.91415 -0.00024 -0.00605 -0.00181 -0.00895 1.90520 A41 1.91985 0.00012 -0.00070 0.00091 0.00072 1.92057 A42 1.91837 0.00010 0.00250 0.00148 0.00417 1.92254 A43 1.95031 -0.00004 0.00301 -0.00004 0.00332 1.95363 A44 1.90934 0.00019 0.00045 0.00016 0.00096 1.91030 A45 1.85087 -0.00011 0.00107 -0.00061 0.00027 1.85114 A46 2.48257 -0.00004 -0.00273 -0.00036 -0.00243 2.48014 A47 1.64676 -0.00004 0.00031 -0.00009 0.00024 1.64700 A48 2.12911 0.00009 -0.00160 0.00069 -0.00142 2.12769 A49 1.49530 -0.00002 -0.00069 -0.00006 -0.00078 1.49452 A50 2.12109 -0.00006 -0.00403 -0.00005 -0.00372 2.11736 A51 1.96212 0.00002 0.00165 -0.00066 0.00085 1.96297 A52 1.88802 0.00003 0.00092 0.00049 0.00122 1.88925 A53 2.01053 0.00000 0.00566 -0.00029 0.00545 2.01598 A54 1.94482 0.00003 -0.00189 0.00048 -0.00164 1.94319 A55 1.92508 0.00001 0.00000 0.00220 0.00155 1.92663 A56 1.94095 -0.00008 -0.00014 -0.00088 -0.00081 1.94014 A57 1.91411 -0.00006 -0.00383 -0.00047 -0.00415 1.90996 A58 1.92297 0.00008 0.00280 -0.00012 0.00297 1.92594 A59 1.90859 0.00005 -0.00006 -0.00046 -0.00037 1.90822 A60 1.85059 0.00000 0.00123 -0.00039 0.00070 1.85129 A61 2.03270 0.00002 -0.00570 -0.00015 -0.00658 2.02612 A62 1.90825 -0.00006 0.00345 -0.00101 0.00270 1.91095 A63 1.87771 -0.00003 -0.00205 0.00073 -0.00112 1.87659 A64 1.89436 0.00005 0.00239 -0.00015 0.00237 1.89674 A65 1.89331 0.00004 0.00079 0.00109 0.00218 1.89549 A66 1.84891 -0.00002 0.00169 -0.00052 0.00104 1.84996 D1 0.38209 -0.00021 -0.01192 -0.01584 -0.02783 0.35426 D2 2.53195 -0.00026 -0.01101 -0.01574 -0.02678 2.50516 D3 -1.72392 -0.00018 -0.00843 -0.01618 -0.02454 -1.74846 D4 2.54452 -0.00024 -0.00953 -0.01737 -0.02704 2.51747 D5 -1.58881 -0.00029 -0.00862 -0.01726 -0.02600 -1.61481 D6 0.43850 -0.00020 -0.00603 -0.01771 -0.02375 0.41475 D7 -1.73778 -0.00022 -0.00565 -0.01760 -0.02327 -1.76105 D8 0.41208 -0.00027 -0.00473 -0.01749 -0.02222 0.38985 D9 2.43939 -0.00018 -0.00215 -0.01794 -0.01998 2.41942 D10 0.53194 0.00026 0.02997 0.01667 0.04642 0.57836 D11 2.67854 0.00025 0.03299 0.01711 0.04993 2.72846 D12 -1.59932 0.00026 0.03775 0.01729 0.05501 -1.54431 D13 -1.62308 0.00023 0.02770 0.01780 0.04543 -1.57765 D14 0.52351 0.00022 0.03071 0.01825 0.04894 0.57245 D15 2.52884 0.00023 0.03548 0.01842 0.05402 2.58287 D16 2.66023 0.00030 0.02508 0.01844 0.04334 2.70357 D17 -1.47636 0.00029 0.02809 0.01888 0.04685 -1.42951 D18 0.52897 0.00030 0.03285 0.01906 0.05193 0.58090 D19 -1.00584 -0.00002 -0.00099 0.00781 0.00696 -0.99888 D20 -2.68420 0.00001 -0.00087 0.00713 0.00652 -2.67769 D21 1.22115 0.00002 0.00707 0.00778 0.01483 1.23598 D22 3.13890 -0.00008 -0.00390 0.00698 0.00318 -3.14111 D23 1.46053 -0.00006 -0.00378 0.00631 0.00274 1.46327 D24 -0.91730 -0.00004 0.00416 0.00695 0.01106 -0.90624 D25 1.09727 0.00002 -0.00311 0.00837 0.00523 1.10250 D26 -0.58110 0.00004 -0.00299 0.00770 0.00479 -0.57631 D27 -2.95893 0.00005 0.00495 0.00834 0.01310 -2.94582 D28 0.82727 0.00008 -0.00947 0.00048 -0.00915 0.81811 D29 -2.12593 0.00008 0.00375 -0.00040 0.00303 -2.12290 D30 2.95310 0.00001 -0.01368 0.00087 -0.01265 2.94046 D31 -0.00009 0.00000 -0.00046 0.00000 -0.00047 -0.00056 D32 -1.36181 0.00004 -0.01160 -0.00019 -0.01178 -1.37359 D33 1.96818 0.00003 0.00163 -0.00106 0.00040 1.96858 D34 1.89571 0.00002 0.00252 0.00099 0.00332 1.89903 D35 -0.00145 0.00001 0.00238 0.00046 0.00283 0.00139 D36 -2.37150 0.00001 0.00856 0.00058 0.00902 -2.36248 D37 0.00008 0.00000 0.00040 0.00000 0.00041 0.00049 D38 -1.89708 -0.00002 0.00026 -0.00052 -0.00008 -1.89716 D39 2.01605 -0.00001 0.00644 -0.00041 0.00611 2.02216 D40 -2.01603 0.00000 -0.00719 0.00086 -0.00641 -2.02243 D41 2.37000 -0.00001 -0.00733 0.00033 -0.00690 2.36310 D42 -0.00005 -0.00001 -0.00115 0.00044 -0.00071 -0.00076 D43 0.06326 -0.00005 0.02635 -0.00036 0.02577 0.08903 D44 2.19633 -0.00009 0.02442 -0.00028 0.02395 2.22028 D45 -2.04327 -0.00014 0.02746 -0.00086 0.02668 -2.01658 D46 2.89497 0.00002 0.00479 0.00131 0.00582 2.90079 D47 -1.25515 -0.00003 0.00285 0.00140 0.00399 -1.25116 D48 0.78844 -0.00007 0.00589 0.00081 0.00673 0.79517 D49 2.87981 0.00006 -0.01887 0.00137 -0.01767 2.86213 D50 0.00009 0.00000 0.00047 0.00000 0.00048 0.00057 D51 0.00044 0.00000 -0.00035 -0.00014 -0.00047 -0.00002 D52 -2.87927 -0.00007 0.01898 -0.00150 0.01768 -2.86159 D53 -0.74586 -0.00011 -0.03693 -0.00770 -0.04453 -0.79039 D54 -2.89244 -0.00006 -0.04059 -0.00734 -0.04782 -2.94026 D55 1.38664 -0.00013 -0.04441 -0.00887 -0.05331 1.33333 D56 -2.89681 0.00001 -0.03740 -0.00734 -0.04464 -2.94145 D57 1.23980 0.00006 -0.04106 -0.00698 -0.04793 1.19186 D58 -0.76431 -0.00001 -0.04489 -0.00851 -0.05342 -0.81773 D59 1.35539 0.00002 -0.03920 -0.00808 -0.04736 1.30803 D60 -0.79119 0.00007 -0.04286 -0.00772 -0.05065 -0.84185 D61 -2.79530 0.00000 -0.04668 -0.00925 -0.05614 -2.85144 D62 0.75497 0.00010 0.03674 0.00708 0.04373 0.79870 D63 2.90670 -0.00003 0.03605 0.00644 0.04239 2.94909 D64 -1.34481 -0.00004 0.03840 0.00710 0.04559 -1.29923 D65 2.90105 0.00005 0.04105 0.00684 0.04778 2.94883 D66 -1.23040 -0.00008 0.04036 0.00619 0.04644 -1.18396 D67 0.80127 -0.00009 0.04270 0.00686 0.04964 0.85090 D68 -1.37715 0.00012 0.04474 0.00850 0.05327 -1.32388 D69 0.77458 -0.00001 0.04405 0.00786 0.05193 0.82651 D70 2.80625 -0.00002 0.04640 0.00852 0.05513 2.86138 D71 -0.54657 -0.00026 -0.03041 -0.01624 -0.04641 -0.59299 D72 1.60787 -0.00024 -0.02861 -0.01738 -0.04592 1.56195 D73 -2.67501 -0.00031 -0.02597 -0.01812 -0.04392 -2.71892 D74 -2.69246 -0.00027 -0.03415 -0.01711 -0.05109 -2.74355 D75 -0.53802 -0.00024 -0.03235 -0.01826 -0.05060 -0.58861 D76 1.46229 -0.00032 -0.02971 -0.01900 -0.04859 1.41370 D77 1.58437 -0.00026 -0.03883 -0.01705 -0.05585 1.52852 D78 -2.54437 -0.00023 -0.03703 -0.01820 -0.05535 -2.59972 D79 -0.54407 -0.00031 -0.03439 -0.01894 -0.05335 -0.59741 D80 -2.89758 -0.00001 -0.00296 -0.00053 -0.00319 -2.90077 D81 -0.06527 0.00006 -0.02571 0.00095 -0.02454 -0.08981 D82 1.25192 0.00004 0.00004 -0.00041 -0.00009 1.25183 D83 -2.19895 0.00010 -0.02271 0.00108 -0.02144 -2.22039 D84 -0.79232 0.00008 -0.00327 0.00026 -0.00302 -0.79534 D85 2.04000 0.00014 -0.02602 0.00175 -0.02437 2.01563 D86 -0.00009 0.00000 -0.00046 0.00000 -0.00047 -0.00056 D87 2.12593 -0.00006 -0.00484 -0.00003 -0.00453 2.12140 D88 -1.96841 0.00000 -0.00260 0.00079 -0.00167 -1.97008 D89 -2.95366 -0.00002 0.01380 -0.00080 0.01286 -2.94080 D90 -0.82764 -0.00009 0.00942 -0.00082 0.00879 -0.81884 D91 1.36121 -0.00003 0.01167 -0.00001 0.01166 1.37286 D92 2.68055 -0.00003 -0.00142 -0.00743 -0.00908 2.67147 D93 -1.46374 0.00002 0.00208 -0.00666 -0.00478 -1.46851 D94 0.57751 -0.00006 0.00107 -0.00796 -0.00695 0.57056 D95 1.00126 0.00000 0.00034 -0.00764 -0.00743 0.99382 D96 3.14015 0.00006 0.00384 -0.00687 -0.00313 3.13702 D97 -1.10179 -0.00003 0.00283 -0.00817 -0.00530 -1.10709 D98 -1.22585 -0.00003 -0.00623 -0.00798 -0.01422 -1.24007 D99 0.91305 0.00002 -0.00274 -0.00721 -0.00992 0.90313 D100 2.95429 -0.00006 -0.00375 -0.00851 -0.01209 2.94220 D101 -0.36981 0.00019 0.01187 0.01548 0.02742 -0.34239 D102 -2.53141 0.00022 0.00949 0.01707 0.02670 -2.50471 D103 1.75041 0.00020 0.00588 0.01719 0.02308 1.77350 D104 -2.51922 0.00023 0.01013 0.01519 0.02535 -2.49388 D105 1.60236 0.00026 0.00775 0.01677 0.02464 1.62699 D106 -0.39900 0.00024 0.00413 0.01689 0.02102 -0.37799 D107 1.73654 0.00016 0.00709 0.01600 0.02302 1.75956 D108 -0.42506 0.00019 0.00471 0.01758 0.02231 -0.40275 D109 -2.42642 0.00017 0.00110 0.01770 0.01869 -2.40773 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.095961 0.001800 NO RMS Displacement 0.020277 0.001200 NO Predicted change in Energy=-1.373770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.065981 -0.339967 -0.387067 2 6 0 -2.678027 -0.965204 -0.120475 3 6 0 -1.911799 -0.135072 0.899087 4 6 0 -1.800603 1.302144 0.364627 5 6 0 -2.959797 2.015852 -0.191745 6 6 0 -4.223911 1.150205 -0.014277 7 1 0 -4.319534 -0.482122 -1.453038 8 1 0 -2.786563 -2.009868 0.216668 9 1 0 -3.106294 3.003597 0.287715 10 1 0 -5.046475 1.585815 -0.609935 11 6 0 1.977959 1.211548 0.091884 12 6 0 0.704706 2.053183 -0.129665 13 6 0 -0.457684 1.315416 0.387690 14 6 0 -0.335660 -0.119915 0.925377 15 6 0 0.480019 -0.933666 -0.069221 16 6 0 1.861045 -0.278146 -0.296958 17 1 0 2.815053 1.666605 -0.467686 18 1 0 0.815215 3.043324 0.354357 19 1 0 0.601579 -1.975103 0.273176 20 1 0 2.142470 -0.405414 -1.357861 21 1 0 -2.105175 -1.007069 -1.069270 22 1 0 -4.825181 -0.908996 0.185909 23 1 0 -4.542768 1.213629 1.046085 24 1 0 -2.785225 2.220808 -1.270247 25 1 0 0.562708 2.254806 -1.213451 26 1 0 2.253357 1.272819 1.164537 27 1 0 2.618278 -0.836319 0.288927 28 1 0 -0.063732 -0.989257 -1.034434 29 1 0 0.069279 -0.211413 1.945668 30 1 0 -2.348043 -0.235487 1.905840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545447 0.000000 3 C 2.517275 1.521753 0.000000 4 C 2.897155 2.479125 1.537401 0.000000 5 C 2.609918 2.995191 2.629580 1.470598 0.000000 6 C 1.544192 2.622211 2.798577 2.457452 1.542343 7 H 1.104894 2.168788 3.383803 3.582251 3.111209 8 H 2.188601 1.103072 2.178478 3.458819 4.050090 9 H 3.543409 4.012656 3.413479 2.146086 1.107693 10 H 2.172482 3.515226 3.881339 3.400871 2.171184 11 C 6.258258 5.144079 4.194661 3.789476 5.010867 12 C 5.343488 4.533610 3.562708 2.661758 3.665219 13 C 4.044792 3.223256 2.116576 1.343183 2.662127 14 C 3.960583 2.700926 1.576431 2.117251 3.563082 15 C 4.595609 3.158619 2.701142 3.223090 4.532880 16 C 5.928033 4.594167 3.960473 4.042608 5.339851 17 H 7.168086 6.100893 5.239965 4.704238 5.791978 18 H 5.985185 5.338211 4.223214 3.142343 3.950271 19 H 4.989559 3.454080 3.177191 4.064381 5.369103 20 H 6.284232 5.008161 4.648009 4.629314 5.766756 21 H 2.180639 1.109109 2.161528 2.735195 3.261668 22 H 1.108369 2.169632 3.097641 3.750887 3.489558 23 H 2.166775 3.096036 2.960170 2.826957 2.163697 24 H 2.996316 3.388826 3.319496 2.118074 1.111597 25 H 5.370337 4.697385 4.037019 2.997188 3.675462 26 H 6.703923 5.565838 4.404673 4.132228 5.437699 27 H 6.736664 5.313668 4.624461 4.909712 6.283379 28 H 4.105929 2.769556 2.807754 3.197595 4.257698 29 H 4.749585 3.519210 2.241837 2.878716 4.324875 30 H 2.866993 2.178836 1.101791 2.244846 3.137297 6 7 8 9 10 6 C 0.000000 7 H 2.177997 0.000000 8 H 3.479276 2.733483 0.000000 9 H 2.185252 4.080736 5.024151 0.000000 10 H 1.105069 2.348538 4.326593 2.565186 0.000000 11 C 6.203082 6.701770 5.752717 5.394388 7.069321 12 C 5.011980 5.781183 5.368173 3.949837 5.790092 13 C 3.791218 4.640399 4.063304 3.142464 4.703761 14 C 4.196981 4.653956 3.175077 4.223665 5.240083 15 C 5.145143 5.015432 3.451160 5.337704 6.097729 16 C 6.256739 6.291080 4.986274 5.982151 7.161434 17 H 7.072429 7.516002 6.735198 6.117232 7.863229 18 H 5.395607 6.485453 6.206973 3.922276 6.116665 19 H 5.756347 5.424589 3.388792 6.207736 6.735023 20 H 6.689990 6.463160 5.417451 6.471382 7.497020 21 H 3.202481 2.307864 1.767351 4.350757 3.947820 22 H 2.154509 1.767498 2.317073 4.274730 2.628007 23 H 1.109081 3.028370 3.763392 2.417141 1.770493 24 H 2.189399 3.113414 4.484366 1.772875 2.439770 25 H 5.056667 5.602184 5.608057 4.034323 5.681084 26 H 6.584803 7.289336 6.088947 5.700023 7.518927 27 H 7.131182 7.161923 5.531252 6.893162 8.088456 28 H 4.788017 4.306306 3.165551 5.191160 5.624849 29 H 4.911911 5.557533 3.792059 4.813456 5.994337 30 H 3.020905 3.902520 2.488780 3.699315 4.114340 11 12 13 14 15 11 C 0.000000 12 C 1.542274 0.000000 13 C 2.455738 1.470750 0.000000 14 C 2.796486 2.630176 1.537587 0.000000 15 C 2.621397 2.995898 2.479199 1.522087 0.000000 16 C 1.544038 2.607720 2.895633 2.518859 1.545575 17 H 1.104954 2.171927 3.400854 3.880628 3.517466 18 H 2.185468 1.107642 2.146404 3.414185 4.013506 19 H 3.475921 4.049691 3.458709 2.178418 1.102997 20 H 2.177932 3.101665 3.573374 3.381687 2.168729 21 H 4.789835 4.259510 3.198577 2.810132 2.772853 22 H 7.126588 6.281221 4.905482 4.617928 5.311389 23 H 6.590174 5.442722 4.139053 4.415050 5.575229 24 H 5.055881 3.675411 2.997655 4.037340 4.696274 25 H 2.189800 1.111489 2.118326 3.319782 3.388577 26 H 1.109136 2.163850 2.820470 2.949562 3.087955 27 H 2.154668 3.490874 3.755165 3.105488 2.170230 28 H 3.206343 3.265814 2.736631 2.161147 1.109230 29 H 3.017348 3.136744 2.244147 1.101518 2.179480 30 H 4.909037 4.324415 2.878114 2.241506 3.519412 16 17 18 19 20 16 C 0.000000 17 H 2.172864 0.000000 18 H 3.542617 2.563291 0.000000 19 H 2.188828 4.325550 5.023628 0.000000 20 H 1.104949 2.353304 4.072725 2.738348 0.000000 21 H 4.105934 5.631969 5.192406 3.172659 4.299739 22 H 6.733257 8.089134 6.889360 5.531178 7.154368 23 H 6.711034 7.525571 5.703881 6.101615 7.286471 24 H 5.364689 5.684572 4.034729 5.608767 5.584523 25 H 2.990232 2.444423 1.773004 4.483715 3.097301 26 H 2.166880 1.770515 2.420606 3.751252 3.031708 27 H 1.108251 2.622178 4.278663 2.316064 1.767479 28 H 2.180439 3.957551 4.354652 1.767590 2.304952 29 H 2.871280 4.109805 3.698919 2.488207 3.905004 30 H 4.750848 5.992424 4.812889 3.793696 5.553857 21 22 23 24 25 21 H 0.000000 22 H 2.997253 0.000000 23 H 3.917664 2.307639 0.000000 24 H 3.304853 4.009674 3.077136 0.000000 25 H 4.216423 6.402906 5.679388 3.348587 0.000000 26 H 5.402276 7.471528 6.797415 5.675752 3.078542 27 H 4.917811 7.444527 7.487066 6.401164 4.004693 28 H 2.041818 4.916002 5.407683 4.215050 3.308840 29 H 3.801469 5.247773 4.910293 4.940243 4.038037 30 H 3.083116 3.089982 2.766935 4.038817 4.940041 26 27 28 29 30 26 H 0.000000 27 H 2.312645 0.000000 28 H 3.914251 2.994637 0.000000 29 H 2.753780 3.103658 3.082813 0.000000 30 H 4.898714 5.257353 3.798876 2.417771 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 -2.964988 -0.798842 -0.444329 2 6 0 -1.579320 -1.443331 -0.214187 3 6 0 -0.788101 -0.642968 0.810079 4 6 0 -0.670985 0.804271 0.304726 5 6 0 -1.831766 1.541200 -0.216984 6 6 0 -3.101584 0.684431 -0.037177 7 1 0 -3.237362 -0.915474 -1.508754 8 1 0 -1.692994 -2.493901 0.102278 9 1 0 -1.960318 2.519774 0.285859 10 1 0 -3.929280 1.140869 -0.609680 11 6 0 3.101495 0.682338 -0.032404 12 6 0 1.833452 1.541063 -0.214788 13 6 0 0.672197 0.803807 0.305833 14 6 0 0.788329 -0.643917 0.810593 15 6 0 1.579299 -1.444035 -0.214554 16 6 0 2.963041 -0.797401 -0.451042 17 1 0 3.933938 1.141082 -0.595890 18 1 0 1.961957 2.519401 0.288413 19 1 0 1.695798 -2.493760 0.103423 20 1 0 3.225781 -0.904532 -1.518938 21 1 0 -1.022503 -1.470374 -1.173013 22 1 0 -3.720496 -1.372582 0.128830 23 1 0 -3.402411 0.728117 1.029433 24 1 0 -1.672755 1.767632 -1.293595 25 1 0 1.675832 1.767397 -1.291513 26 1 0 3.394993 0.717750 1.036608 27 1 0 3.724007 -1.375513 0.110150 28 1 0 1.019312 -1.473439 -1.171602 29 1 0 1.208929 -0.761380 1.821850 30 1 0 -1.208842 -0.760761 1.821537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147735 0.6469782 0.5371564 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 416.7361795549 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000250 -0.000010 0.000086 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.157566595225E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 0.000057428 -0.000133229 0.000909018 2 6 0.000004934 0.000478035 0.000094829 3 6 -0.000091892 -0.001181109 0.000310811 4 6 -0.000348637 0.000182383 -0.000717257 5 6 -0.000114377 0.000228839 -0.000270141 6 6 -0.000073631 -0.000202230 0.000590990 7 1 0.000396754 0.000392918 -0.000460862 8 1 -0.000029108 -0.000030607 0.000385444 9 1 0.000156827 0.000069978 0.000142334 10 1 -0.000449786 -0.000070913 -0.000011900 11 6 0.000072800 -0.000237792 0.000600797 12 6 0.000132704 0.000173458 -0.000107128 13 6 0.000293589 0.000400618 -0.000925184 14 6 0.000209496 -0.000868777 0.000045203 15 6 -0.000193769 0.000500977 0.000177281 16 6 -0.000089228 -0.000137546 0.000878634 17 1 0.000433144 -0.000065239 -0.000040579 18 1 -0.000170307 0.000066910 0.000128836 19 1 0.000029712 -0.000040159 0.000385995 20 1 -0.000366544 0.000402340 -0.000447010 21 1 -0.000171254 -0.000426412 -0.000020205 22 1 -0.000237463 -0.000200816 -0.000827068 23 1 0.000150532 0.000161250 -0.000212358 24 1 -0.000178107 0.000157136 0.000293412 25 1 0.000193528 0.000169786 0.000286952 26 1 -0.000108735 0.000180464 -0.000238440 27 1 0.000252160 -0.000201782 -0.000788975 28 1 0.000227061 -0.000473419 0.000011464 29 1 -0.000074875 0.000290750 -0.000047361 30 1 0.000087042 0.000414186 -0.000127530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181109 RMS 0.000363381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663500 RMS 0.000170037 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 16 19 20 DE= -2.46D-04 DEPred=-1.37D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 2.1213D+00 9.7800D-01 Trust test= 1.79D+00 RLast= 3.26D-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 0 1 0 Eigenvalues --- 0.00159 0.00304 0.01289 0.01639 0.01784 Eigenvalues --- 0.02206 0.02387 0.02859 0.03329 0.03589 Eigenvalues --- 0.03892 0.04068 0.04432 0.04901 0.04934 Eigenvalues --- 0.05300 0.05489 0.05741 0.05926 0.06070 Eigenvalues --- 0.06086 0.06259 0.06476 0.06561 0.06705 Eigenvalues --- 0.06888 0.07014 0.07217 0.07776 0.07946 Eigenvalues --- 0.08473 0.08910 0.09001 0.09613 0.09622 Eigenvalues --- 0.09637 0.09686 0.09721 0.09780 0.09901 Eigenvalues --- 0.10148 0.10221 0.11117 0.12456 0.12914 Eigenvalues --- 0.12926 0.13143 0.18114 0.18586 0.20584 Eigenvalues --- 0.20757 0.21051 0.29752 0.32107 0.34205 Eigenvalues --- 0.36080 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37269 0.37308 0.37383 Eigenvalues --- 0.37673 0.38257 0.39741 0.40908 0.41024 Eigenvalues --- 0.42830 0.44448 0.45126 0.46408 0.46459 Eigenvalues --- 0.46506 0.46586 0.52629 0.68579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.31496872D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90927 -2.84778 -2.04896 2.97989 0.00759 Iteration 1 RMS(Cart)= 0.04641921 RMS(Int)= 0.00120612 Iteration 2 RMS(Cart)= 0.00162018 RMS(Int)= 0.00037427 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00037427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92047 0.00007 -0.00397 0.00167 -0.00284 2.91764 R2 2.91810 0.00011 -0.00175 0.00035 -0.00145 2.91665 R3 2.08795 0.00030 -0.00124 0.00071 -0.00054 2.08741 R4 2.09451 -0.00016 0.00181 -0.00047 0.00133 2.09585 R5 2.87570 -0.00013 0.00202 -0.00034 0.00144 2.87714 R6 2.08450 0.00015 -0.00357 0.00159 -0.00198 2.08253 R7 2.09591 -0.00006 0.00361 -0.00012 0.00349 2.09940 R8 2.90527 0.00061 -0.00930 0.00181 -0.00773 2.89753 R9 2.97902 0.00025 0.00453 0.00094 0.00515 2.98418 R10 2.08208 -0.00019 0.00451 -0.00136 0.00315 2.08523 R11 2.77903 0.00023 0.00095 -0.00021 0.00115 2.78017 R12 2.53825 0.00059 0.00118 -0.00084 0.00066 2.53891 R13 2.91461 0.00028 0.00008 -0.00037 0.00040 2.91500 R14 2.09324 0.00010 0.00281 -0.00122 0.00159 2.09483 R15 2.10061 -0.00028 -0.00308 0.00060 -0.00249 2.09813 R16 2.08828 0.00031 -0.00325 0.00066 -0.00259 2.08569 R17 2.09586 -0.00024 0.00394 -0.00107 0.00287 2.09873 R18 2.91447 0.00028 0.00023 -0.00044 0.00046 2.91494 R19 2.91781 0.00009 -0.00178 0.00039 -0.00142 2.91639 R20 2.08806 0.00032 -0.00343 0.00064 -0.00279 2.08527 R21 2.09596 -0.00025 0.00435 -0.00114 0.00321 2.09918 R22 2.77931 0.00022 0.00072 -0.00025 0.00086 2.78018 R23 2.09314 0.00010 0.00347 -0.00136 0.00211 2.09525 R24 2.10041 -0.00027 -0.00377 0.00057 -0.00319 2.09722 R25 2.90562 0.00066 -0.00673 0.00140 -0.00557 2.90005 R26 2.87633 -0.00024 0.00197 -0.00012 0.00159 2.87792 R27 2.08157 -0.00010 0.00339 -0.00132 0.00207 2.08364 R28 2.92071 0.00008 -0.00425 0.00169 -0.00307 2.91764 R29 2.08436 0.00016 -0.00372 0.00164 -0.00208 2.08228 R30 2.09614 -0.00010 0.00420 -0.00025 0.00395 2.10010 R31 2.08805 0.00029 -0.00099 0.00067 -0.00032 2.08773 R32 2.09429 -0.00014 0.00170 -0.00043 0.00128 2.09557 A1 2.02709 0.00012 0.00141 0.00020 0.00146 2.02855 A2 1.89702 -0.00003 0.00129 -0.00117 0.00036 1.89738 A3 1.89472 0.00000 0.00137 0.00055 0.00181 1.89653 A4 1.91091 -0.00010 -0.00278 0.00007 -0.00278 1.90813 A5 1.87610 0.00004 -0.00137 0.00070 -0.00046 1.87564 A6 1.84991 -0.00004 -0.00015 -0.00038 -0.00053 1.84938 A7 1.92526 0.00014 0.01024 0.00145 0.01114 1.93640 A8 1.92570 -0.00002 0.00426 -0.00219 0.00234 1.92804 A9 1.90876 -0.00007 -0.00358 0.00124 -0.00219 1.90657 A10 1.94056 -0.00003 -0.00624 0.00015 -0.00608 1.93447 A11 1.91100 -0.00003 -0.00464 -0.00034 -0.00473 1.90627 A12 1.85098 -0.00001 -0.00065 -0.00036 -0.00113 1.84985 A13 1.88964 -0.00010 0.00906 0.00141 0.01041 1.90004 A14 2.11746 0.00007 -0.00643 -0.00096 -0.00779 2.10967 A15 1.94241 0.00015 -0.00284 0.00054 -0.00227 1.94014 A16 1.49522 0.00007 -0.00032 -0.00036 -0.00057 1.49465 A17 2.01694 -0.00017 0.00368 -0.00042 0.00324 2.02018 A18 1.96222 -0.00009 -0.00062 -0.00032 -0.00085 1.96137 A19 2.12728 -0.00005 0.00270 0.00029 0.00385 2.13113 A20 1.64645 -0.00005 0.00125 0.00022 0.00135 1.64780 A21 2.48127 0.00013 -0.00419 0.00008 -0.00422 2.47705 A22 1.90724 0.00006 -0.00256 -0.00206 -0.00252 1.90472 A23 1.95331 -0.00008 -0.00270 0.00181 -0.00140 1.95191 A24 1.91002 0.00002 0.00448 -0.00107 0.00267 1.91269 A25 1.92014 0.00010 -0.00193 0.00127 -0.00164 1.91850 A26 1.92180 -0.00006 0.00476 -0.00058 0.00404 1.92584 A27 1.85075 -0.00004 -0.00190 0.00068 -0.00093 1.84983 A28 2.01531 -0.00014 0.00026 -0.00389 -0.00217 2.01314 A29 1.90329 0.00003 0.00039 0.00134 0.00140 1.90469 A30 1.89167 0.00004 -0.00378 0.00196 -0.00233 1.88935 A31 1.90373 0.00005 0.00269 0.00071 0.00265 1.90637 A32 1.88972 0.00010 -0.00270 0.00107 -0.00174 1.88798 A33 1.85334 -0.00008 0.00324 -0.00099 0.00251 1.85585 A34 2.01287 -0.00014 0.00072 -0.00375 -0.00151 2.01136 A35 1.90493 0.00005 0.00393 0.00030 0.00347 1.90839 A36 1.88995 0.00010 -0.00338 0.00090 -0.00261 1.88735 A37 1.90410 0.00003 0.00000 0.00167 0.00130 1.90540 A38 1.89194 0.00004 -0.00423 0.00204 -0.00269 1.88925 A39 1.85345 -0.00008 0.00298 -0.00098 0.00227 1.85571 A40 1.90520 0.00009 -0.00347 -0.00148 -0.00288 1.90232 A41 1.92057 0.00010 -0.00235 0.00112 -0.00221 1.91836 A42 1.92254 -0.00009 0.00592 -0.00082 0.00495 1.92749 A43 1.95363 -0.00008 -0.00382 0.00194 -0.00241 1.95122 A44 1.91030 0.00001 0.00588 -0.00142 0.00373 1.91403 A45 1.85114 -0.00004 -0.00192 0.00069 -0.00093 1.85021 A46 2.48014 0.00026 -0.00521 0.00029 -0.00500 2.47514 A47 1.64700 -0.00010 0.00032 0.00032 0.00055 1.64754 A48 2.12769 -0.00011 0.00451 -0.00016 0.00524 2.13293 A49 1.49452 0.00008 -0.00125 -0.00017 -0.00133 1.49319 A50 2.11736 0.00005 -0.00669 -0.00141 -0.00846 2.10891 A51 1.96297 -0.00009 0.00004 -0.00023 -0.00008 1.96289 A52 1.88925 -0.00006 0.00692 0.00159 0.00841 1.89765 A53 2.01598 -0.00013 0.00307 -0.00001 0.00306 2.01904 A54 1.94319 0.00011 -0.00073 0.00031 -0.00034 1.94284 A55 1.92663 0.00013 0.01049 0.00155 0.01153 1.93817 A56 1.94014 -0.00002 -0.00492 -0.00008 -0.00499 1.93515 A57 1.90996 -0.00001 -0.00603 -0.00005 -0.00585 1.90411 A58 1.92594 -0.00003 0.00350 -0.00184 0.00189 1.92783 A59 1.90822 -0.00006 -0.00307 0.00081 -0.00210 1.90612 A60 1.85129 -0.00002 -0.00062 -0.00045 -0.00119 1.85010 A61 2.02612 0.00013 0.00178 -0.00005 0.00165 2.02777 A62 1.91095 -0.00011 -0.00236 0.00007 -0.00237 1.90859 A63 1.87659 0.00003 -0.00191 0.00088 -0.00086 1.87573 A64 1.89674 -0.00002 0.00054 -0.00097 -0.00022 1.89652 A65 1.89549 -0.00001 0.00205 0.00041 0.00234 1.89782 A66 1.84996 -0.00004 -0.00036 -0.00034 -0.00070 1.84926 D1 0.35426 -0.00021 -0.05634 -0.02267 -0.07892 0.27534 D2 2.50516 -0.00016 -0.05435 -0.02298 -0.07733 2.42783 D3 -1.74846 -0.00021 -0.05475 -0.02395 -0.07865 -1.82711 D4 2.51747 -0.00028 -0.05802 -0.02338 -0.08127 2.43620 D5 -1.61481 -0.00023 -0.05603 -0.02369 -0.07968 -1.69449 D6 0.41475 -0.00029 -0.05643 -0.02466 -0.08100 0.33375 D7 -1.76105 -0.00035 -0.05674 -0.02416 -0.08074 -1.84179 D8 0.38985 -0.00030 -0.05475 -0.02447 -0.07915 0.31070 D9 2.41942 -0.00035 -0.05515 -0.02544 -0.08047 2.33894 D10 0.57836 0.00020 0.03192 0.02347 0.05586 0.63422 D11 2.72846 0.00019 0.03581 0.02265 0.05891 2.78737 D12 -1.54431 0.00013 0.03792 0.02324 0.06136 -1.48295 D13 -1.57765 0.00023 0.03152 0.02484 0.05658 -1.52107 D14 0.57245 0.00022 0.03542 0.02401 0.05962 0.63207 D15 2.58287 0.00017 0.03752 0.02460 0.06208 2.64494 D16 2.70357 0.00031 0.03380 0.02487 0.05886 2.76243 D17 -1.42951 0.00030 0.03769 0.02404 0.06190 -1.36761 D18 0.58090 0.00025 0.03980 0.02463 0.06436 0.64525 D19 -0.99888 0.00014 0.03906 0.01119 0.05022 -0.94866 D20 -2.67769 0.00008 0.03608 0.01110 0.04738 -2.63031 D21 1.23598 -0.00005 0.04856 0.01209 0.06069 1.29667 D22 -3.14111 0.00008 0.03079 0.01286 0.04366 -3.09745 D23 1.46327 0.00003 0.02781 0.01277 0.04082 1.50409 D24 -0.90624 -0.00010 0.04029 0.01376 0.05413 -0.85211 D25 1.10250 0.00012 0.03818 0.01341 0.05147 1.15397 D26 -0.57631 0.00007 0.03521 0.01333 0.04863 -0.52768 D27 -2.94582 -0.00006 0.04769 0.01432 0.06194 -2.88388 D28 0.81811 0.00007 0.00643 0.00273 0.00926 0.82737 D29 -2.12290 -0.00008 0.00549 0.00069 0.00659 -2.11631 D30 2.94046 0.00016 0.00055 0.00175 0.00199 2.94245 D31 -0.00056 0.00001 -0.00039 -0.00029 -0.00067 -0.00123 D32 -1.37359 0.00008 0.00016 0.00116 0.00115 -1.37244 D33 1.96858 -0.00008 -0.00079 -0.00088 -0.00151 1.96707 D34 1.89903 -0.00007 0.01001 0.00157 0.01147 1.91050 D35 0.00139 -0.00005 0.00348 -0.00002 0.00347 0.00486 D36 -2.36248 -0.00019 0.01282 0.00147 0.01422 -2.34826 D37 0.00049 -0.00001 0.00034 0.00025 0.00059 0.00108 D38 -1.89716 0.00001 -0.00619 -0.00134 -0.00741 -1.90457 D39 2.02216 -0.00013 0.00315 0.00015 0.00335 2.02550 D40 -2.02243 0.00016 -0.00345 0.00091 -0.00260 -2.02503 D41 2.36310 0.00017 -0.00999 -0.00068 -0.01060 2.35251 D42 -0.00076 0.00004 -0.00064 0.00080 0.00016 -0.00061 D43 0.08903 -0.00016 -0.03142 -0.00212 -0.03308 0.05595 D44 2.22028 -0.00004 -0.03759 -0.00074 -0.03782 2.18246 D45 -2.01658 -0.00013 -0.03873 0.00052 -0.03812 -2.05470 D46 2.90079 0.00004 -0.02840 0.00129 -0.02674 2.87404 D47 -1.25116 0.00015 -0.03458 0.00267 -0.03148 -1.28264 D48 0.79517 0.00006 -0.03571 0.00393 -0.03178 0.76339 D49 2.86213 0.00014 0.00323 0.00246 0.00593 2.86807 D50 0.00057 -0.00001 0.00040 0.00030 0.00070 0.00127 D51 -0.00002 -0.00001 0.00042 -0.00044 -0.00003 -0.00005 D52 -2.86159 -0.00016 -0.00241 -0.00260 -0.00527 -2.86685 D53 -0.79039 0.00009 0.01257 -0.00956 0.00322 -0.78717 D54 -2.94026 0.00012 0.00987 -0.00907 0.00083 -2.93943 D55 1.33333 0.00013 0.00601 -0.00884 -0.00259 1.33074 D56 -2.94145 0.00009 0.01900 -0.01129 0.00770 -2.93375 D57 1.19186 0.00011 0.01630 -0.01080 0.00531 1.19718 D58 -0.81773 0.00012 0.01243 -0.01057 0.00189 -0.81584 D59 1.30803 0.00012 0.01960 -0.01253 0.00742 1.31544 D60 -0.84185 0.00014 0.01690 -0.01204 0.00503 -0.83681 D61 -2.85144 0.00015 0.01304 -0.01181 0.00161 -2.84983 D62 0.79870 -0.00012 -0.01476 0.00847 -0.00647 0.79224 D63 2.94909 -0.00009 -0.02345 0.01064 -0.01279 2.93630 D64 -1.29923 -0.00014 -0.02362 0.01165 -0.01231 -1.31153 D65 2.94883 -0.00014 -0.01130 0.00820 -0.00310 2.94574 D66 -1.18396 -0.00012 -0.01999 0.01037 -0.00942 -1.19339 D67 0.85090 -0.00016 -0.02016 0.01138 -0.00894 0.84197 D68 -1.32388 -0.00015 -0.00745 0.00768 0.00001 -1.32387 D69 0.82651 -0.00013 -0.01615 0.00985 -0.00632 0.82019 D70 2.86138 -0.00017 -0.01631 0.01086 -0.00583 2.85555 D71 -0.59299 -0.00019 -0.03080 -0.02276 -0.05400 -0.64698 D72 1.56195 -0.00021 -0.03078 -0.02404 -0.05501 1.50694 D73 -2.71892 -0.00029 -0.03338 -0.02393 -0.05749 -2.77641 D74 -2.74355 -0.00018 -0.03632 -0.02176 -0.05852 -2.80207 D75 -0.58861 -0.00020 -0.03630 -0.02305 -0.05953 -0.64814 D76 1.41370 -0.00028 -0.03891 -0.02294 -0.06201 1.35169 D77 1.52852 -0.00013 -0.03766 -0.02259 -0.06043 1.46809 D78 -2.59972 -0.00015 -0.03764 -0.02387 -0.06144 -2.66117 D79 -0.59741 -0.00023 -0.04024 -0.02376 -0.06392 -0.66134 D80 -2.90077 -0.00003 0.03103 0.00061 0.03127 -2.86950 D81 -0.08981 0.00017 0.03364 0.00324 0.03643 -0.05337 D82 1.25183 -0.00016 0.03910 -0.00106 0.03762 1.28945 D83 -2.22039 0.00004 0.04172 0.00157 0.04278 -2.17761 D84 -0.79534 -0.00008 0.04003 -0.00218 0.03786 -0.75748 D85 2.01563 0.00013 0.04265 0.00045 0.04302 2.05864 D86 -0.00056 0.00001 -0.00039 -0.00029 -0.00067 -0.00123 D87 2.12140 0.00008 -0.00709 -0.00166 -0.00915 2.11225 D88 -1.97008 0.00009 -0.00020 0.00005 -0.00030 -1.97038 D89 -2.94080 -0.00018 -0.00081 -0.00192 -0.00244 -2.94324 D90 -0.81884 -0.00011 -0.00751 -0.00329 -0.01092 -0.82977 D91 1.37286 -0.00010 -0.00062 -0.00158 -0.00207 1.37079 D92 2.67147 -0.00003 -0.03888 -0.01086 -0.04993 2.62154 D93 -1.46851 0.00001 -0.03049 -0.01217 -0.04289 -1.51140 D94 0.57056 -0.00003 -0.03791 -0.01280 -0.05079 0.51977 D95 0.99382 -0.00011 -0.03920 -0.01112 -0.05029 0.94353 D96 3.13702 -0.00007 -0.03082 -0.01243 -0.04325 3.09377 D97 -1.10709 -0.00012 -0.03823 -0.01306 -0.05115 -1.15824 D98 -1.24007 0.00002 -0.04782 -0.01253 -0.06041 -1.30048 D99 0.90313 0.00006 -0.03944 -0.01384 -0.05337 0.84976 D100 2.94220 0.00002 -0.04685 -0.01447 -0.06127 2.88093 D101 -0.34239 0.00021 0.05483 0.02275 0.07752 -0.26487 D102 -2.50471 0.00028 0.05628 0.02349 0.07965 -2.42506 D103 1.77350 0.00034 0.05529 0.02419 0.07935 1.85285 D104 -2.49388 0.00017 0.05150 0.02305 0.07456 -2.41932 D105 1.62699 0.00023 0.05295 0.02378 0.07669 1.70368 D106 -0.37799 0.00030 0.05196 0.02448 0.07639 -0.30159 D107 1.75956 0.00025 0.05200 0.02418 0.07615 1.83571 D108 -0.40275 0.00031 0.05346 0.02491 0.07828 -0.32447 D109 -2.40773 0.00038 0.05247 0.02561 0.07798 -2.32975 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.225435 0.001800 NO RMS Displacement 0.046379 0.001200 NO Predicted change in Energy=-6.319940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.032502 -0.337652 -0.433669 2 6 0 -2.670048 -0.974305 -0.084153 3 6 0 -1.913767 -0.121655 0.925344 4 6 0 -1.800445 1.307356 0.381172 5 6 0 -2.955895 2.023903 -0.180913 6 6 0 -4.214530 1.143409 -0.039346 7 1 0 -4.209153 -0.451634 -1.518089 8 1 0 -2.809724 -1.999513 0.295189 9 1 0 -3.119228 2.999550 0.319371 10 1 0 -5.032391 1.579397 -0.638655 11 6 0 1.970209 1.204832 0.066161 12 6 0 0.701371 2.062944 -0.115665 13 6 0 -0.457204 1.321054 0.405634 14 6 0 -0.334910 -0.107511 0.952772 15 6 0 0.470385 -0.941936 -0.034421 16 6 0 1.828002 -0.275713 -0.345542 17 1 0 2.802752 1.659389 -0.497677 18 1 0 0.829052 3.038793 0.394986 19 1 0 0.621699 -1.964392 0.347501 20 1 0 2.031609 -0.376260 -1.426734 21 1 0 -2.062790 -1.070483 -1.009469 22 1 0 -4.834105 -0.916753 0.068445 23 1 0 -4.547717 1.183062 1.019354 24 1 0 -2.765723 2.256384 -1.249796 25 1 0 0.542645 2.297469 -1.188725 26 1 0 2.261859 1.241470 1.137401 27 1 0 2.629559 -0.843004 0.169632 28 1 0 -0.108705 -1.049480 -0.976826 29 1 0 0.069536 -0.194783 1.974810 30 1 0 -2.350627 -0.217206 1.934127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543946 0.000000 3 C 2.526383 1.522516 0.000000 4 C 2.889999 2.485702 1.533309 0.000000 5 C 2.607663 3.013357 2.629306 1.471205 0.000000 6 C 1.543426 2.621478 2.797235 2.455915 1.542554 7 H 1.104610 2.167534 3.368686 3.535974 3.080094 8 H 2.188197 1.102026 2.173979 3.458528 4.054123 9 H 3.540911 4.019467 3.400332 2.146282 1.108535 10 H 2.171836 3.522716 3.881428 3.399931 2.172315 11 C 6.217848 5.128667 4.193213 3.785179 4.999842 12 C 5.317287 4.537879 3.563022 2.660234 3.658057 13 C 4.029701 3.225716 2.114967 1.343533 2.661107 14 C 3.955675 2.698038 1.579158 2.115743 3.563387 15 C 4.560762 3.140993 2.697812 3.223150 4.533988 16 C 5.861494 4.559475 3.954710 4.024904 5.310462 17 H 7.121303 6.087600 5.238574 4.699545 5.778860 18 H 5.976768 5.345861 4.218147 3.148383 3.960743 19 H 4.991803 3.464418 3.187189 4.070903 5.383762 20 H 6.145007 4.926029 4.600336 4.559356 5.673451 21 H 2.179071 1.110956 2.160089 2.767097 3.325562 22 H 1.109075 2.170194 3.145605 3.774594 3.498187 23 H 2.165478 3.065550 2.940886 2.823159 2.163689 24 H 2.999969 3.435874 3.333487 2.119546 1.110281 25 H 5.333474 4.716565 4.044182 2.989142 3.651069 26 H 6.676891 5.543064 4.397606 4.132619 5.438301 27 H 6.708383 5.307304 4.661894 4.928867 6.288031 28 H 4.024662 2.713484 2.781611 3.203251 4.264463 29 H 4.758981 3.514584 2.245043 2.879745 4.327001 30 H 2.906832 2.179147 1.103458 2.244696 3.140432 6 7 8 9 10 6 C 0.000000 7 H 2.175057 0.000000 8 H 3.458808 2.764473 0.000000 9 H 2.184863 4.058924 5.008693 0.000000 10 H 1.103700 2.361400 4.315195 2.568043 0.000000 11 C 6.185944 6.590770 5.759170 5.402546 7.047941 12 C 5.001746 5.692376 5.385179 3.957710 5.777835 13 C 3.787752 4.573866 4.070960 3.148200 4.699959 14 C 4.195300 4.607963 3.183832 4.219887 5.238762 15 C 5.128071 4.933532 3.462113 5.342827 6.082989 16 C 6.214488 6.152484 4.989041 5.970305 7.112830 17 H 7.051138 7.393542 6.746560 6.126455 7.836819 18 H 5.405446 6.420782 6.215720 3.949199 6.128194 19 H 5.761700 5.394997 3.432001 6.215790 6.745345 20 H 6.576359 6.241886 5.388736 6.401258 7.371958 21 H 3.236115 2.290969 1.767241 4.409880 3.997236 22 H 2.154010 1.767482 2.306925 4.282663 2.601937 23 H 1.110599 3.037346 3.697813 2.414577 1.772282 24 H 2.191562 3.080395 4.527867 1.771877 2.443274 25 H 5.028284 5.499603 5.648401 4.022013 5.647941 26 H 6.583158 7.196682 6.077355 5.719801 7.514963 27 H 7.129591 7.054754 5.562290 6.916372 8.076313 28 H 4.748203 4.179002 3.133064 5.209416 5.591783 29 H 4.919431 5.529330 3.790556 4.807541 6.000631 30 H 3.036446 3.927706 2.464449 3.680449 4.127814 11 12 13 14 15 11 C 0.000000 12 C 1.542519 0.000000 13 C 2.453790 1.471207 0.000000 14 C 2.796766 2.631789 1.534638 0.000000 15 C 2.620726 3.014840 2.484994 1.522930 0.000000 16 C 1.543287 2.606042 2.887231 2.528261 1.543948 17 H 1.103477 2.173612 3.399670 3.882095 3.524405 18 H 2.184897 1.108759 2.145971 3.400759 4.019855 19 H 3.455665 4.054665 3.458550 2.174732 1.101897 20 H 2.175398 3.072157 3.525995 3.366703 2.167013 21 H 4.753853 4.272919 3.209342 2.786265 2.717392 22 H 7.127400 6.289197 4.927347 4.656142 5.305547 23 H 6.587291 5.442002 4.138597 4.406557 5.550441 24 H 5.026585 3.653002 2.990744 4.043285 4.709436 25 H 2.192381 1.109799 2.120157 3.337670 3.439678 26 H 1.110837 2.163358 2.816935 2.932073 3.057746 27 H 2.153853 3.499119 3.777162 3.153147 2.171050 28 H 3.239079 3.329415 2.766240 2.159125 1.111323 29 H 3.035527 3.141119 2.244444 1.102613 2.180809 30 H 4.917430 4.326133 2.878816 2.244594 3.515469 16 17 18 19 20 16 C 0.000000 17 H 2.172072 0.000000 18 H 3.540089 2.568091 0.000000 19 H 2.187948 4.313132 5.007705 0.000000 20 H 1.104781 2.366785 4.053072 2.767295 0.000000 21 H 4.026255 5.602466 5.217412 3.137981 4.173747 22 H 6.705669 8.079517 6.915513 5.562483 7.047392 23 H 6.681374 7.520482 5.722168 6.089393 7.190435 24 H 5.322735 5.650664 4.029873 5.642778 5.475082 25 H 2.997393 2.448014 1.771928 4.530972 3.069608 26 H 2.165455 1.772203 2.415469 3.686681 3.040535 27 H 1.108926 2.595625 4.284969 2.306654 1.767422 28 H 2.179007 4.005513 4.413075 1.767597 2.288359 29 H 2.912523 4.125726 3.678141 2.466685 3.931052 30 H 4.760384 5.999382 4.804252 3.795360 5.524914 21 22 23 24 25 21 H 0.000000 22 H 2.977536 0.000000 23 H 3.920389 2.322815 0.000000 24 H 3.408800 4.010582 3.078402 0.000000 25 H 4.261869 6.389143 5.659443 3.309187 0.000000 26 H 5.353202 7.493551 6.810850 5.657327 3.079236 27 H 4.843569 7.464714 7.506015 6.382010 4.007857 28 H 1.954470 4.841448 5.354792 4.250058 3.416318 29 H 3.770887 5.310477 4.912268 4.944188 4.055010 30 H 3.078261 3.183992 2.761298 4.053187 4.944372 26 27 28 29 30 26 H 0.000000 27 H 2.327404 0.000000 28 H 3.916374 2.975750 0.000000 29 H 2.751428 3.198840 3.078057 0.000000 30 H 4.902809 5.320462 3.767299 2.420608 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 -2.932643 -0.795872 -0.494123 2 6 0 -1.571440 -1.454093 -0.181642 3 6 0 -0.789738 -0.632156 0.833945 4 6 0 -0.670268 0.807523 0.320050 5 6 0 -1.827149 1.548292 -0.206573 6 6 0 -3.092523 0.677706 -0.063809 7 1 0 -3.128252 -0.883587 -1.577731 8 1 0 -1.715697 -2.486110 0.176953 9 1 0 -1.971938 2.514034 0.318049 10 1 0 -3.915454 1.135400 -0.639531 11 6 0 3.093418 0.673695 -0.059860 12 6 0 1.830904 1.548574 -0.201319 13 6 0 0.673263 0.806975 0.322463 14 6 0 0.789418 -0.634727 0.835412 15 6 0 1.569552 -1.454863 -0.183451 16 6 0 2.928846 -0.795671 -0.502141 17 1 0 3.921355 1.132330 -0.627166 18 1 0 1.977245 2.511318 0.328827 19 1 0 1.716302 -2.487154 0.172945 20 1 0 3.113617 -0.873903 -1.588548 21 1 0 -0.980492 -1.535583 -1.118852 22 1 0 -3.731975 -1.377939 0.008185 23 1 0 -3.407861 0.696891 1.000909 24 1 0 -1.652091 1.802847 -1.273006 25 1 0 1.657084 1.808822 -1.266078 26 1 0 3.402972 0.683213 1.006932 27 1 0 3.732708 -1.382567 -0.013186 28 1 0 0.973978 -1.535239 -1.118261 29 1 0 1.209630 -0.749122 1.848374 30 1 0 -1.210976 -0.745954 1.847468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9886313 0.6520502 0.5413515 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 416.9435550831 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 -0.000028 0.000166 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.152276660218E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.000902600 0.000148301 0.000999603 2 6 0.001380387 0.000925540 -0.000369257 3 6 -0.000273100 -0.003190514 0.001764294 4 6 -0.000700199 0.001734533 -0.001574662 5 6 -0.000132856 0.000228303 0.000410167 6 6 0.000481822 -0.000414932 0.002067127 7 1 0.000367426 0.000287278 -0.000711379 8 1 -0.000334789 -0.000598052 0.000424374 9 1 0.000267164 -0.000171934 -0.000012016 10 1 -0.000782117 0.000153270 -0.000302810 11 6 -0.000523511 -0.000511786 0.002172756 12 6 0.000259981 0.000164703 0.000842119 13 6 0.000468928 0.001558265 -0.001688931 14 6 0.000387440 -0.002214628 0.000978107 15 6 -0.001658510 0.000868028 -0.000310602 16 6 0.000863898 0.000223415 0.000899283 17 1 0.000746730 0.000221183 -0.000366155 18 1 -0.000262548 -0.000214241 -0.000111425 19 1 0.000295448 -0.000590482 0.000501693 20 1 -0.000302475 0.000355128 -0.000656483 21 1 -0.000407952 -0.000430310 0.000250690 22 1 0.000094481 -0.000061519 -0.000945430 23 1 0.000103054 0.000297275 -0.000819242 24 1 -0.000202716 0.000040781 -0.000144469 25 1 0.000214824 0.000027513 -0.000271444 26 1 -0.000021979 0.000300402 -0.000895937 27 1 -0.000101914 -0.000117622 -0.000894833 28 1 0.000552828 -0.000500320 0.000324517 29 1 -0.000199517 0.000627264 -0.000677173 30 1 0.000322372 0.000855157 -0.000882481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190514 RMS 0.000838910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914719 RMS 0.000327465 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 20 21 DE= -5.29D-04 DEPred=-6.32D-05 R= 8.37D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 2.1213D+00 1.4746D+00 Trust test= 8.37D+00 RLast= 4.92D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00055 0.00233 0.01123 0.01636 0.01793 Eigenvalues --- 0.02202 0.02372 0.02438 0.03333 0.03453 Eigenvalues --- 0.03887 0.04061 0.04307 0.04900 0.04940 Eigenvalues --- 0.05333 0.05509 0.05710 0.05932 0.06073 Eigenvalues --- 0.06095 0.06271 0.06488 0.06506 0.06699 Eigenvalues --- 0.06892 0.07011 0.07156 0.07761 0.07926 Eigenvalues --- 0.08444 0.09003 0.09100 0.09593 0.09602 Eigenvalues --- 0.09623 0.09687 0.09732 0.09779 0.09856 Eigenvalues --- 0.10151 0.10231 0.11062 0.12456 0.12913 Eigenvalues --- 0.12930 0.13205 0.18221 0.18648 0.20526 Eigenvalues --- 0.20604 0.21115 0.29732 0.32203 0.34300 Eigenvalues --- 0.36530 0.37154 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37234 0.37311 0.37366 Eigenvalues --- 0.37661 0.38152 0.39948 0.40964 0.41077 Eigenvalues --- 0.42786 0.44823 0.45195 0.46455 0.46485 Eigenvalues --- 0.46522 0.46968 0.52652 0.67354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.97468721D-05. DidBck=F Rises=F En-DIIS coefs: 0.98541 0.00000 0.00000 0.00000 0.01459 Iteration 1 RMS(Cart)= 0.11689766 RMS(Int)= 0.03227603 Iteration 2 RMS(Cart)= 0.03491768 RMS(Int)= 0.00252208 Iteration 3 RMS(Cart)= 0.00104191 RMS(Int)= 0.00237362 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00237362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91764 0.00076 0.00001 -0.00345 -0.00547 2.91217 R2 2.91665 0.00017 0.00003 -0.00512 -0.00630 2.91035 R3 2.08741 0.00061 0.00005 0.00110 0.00115 2.08856 R4 2.09585 -0.00046 -0.00003 0.00108 0.00105 2.09689 R5 2.87714 -0.00021 -0.00007 0.00303 0.00255 2.87969 R6 2.08253 0.00074 0.00007 -0.00216 -0.00209 2.08044 R7 2.09940 -0.00039 -0.00005 0.00745 0.00739 2.10679 R8 2.89753 0.00191 0.00014 -0.01400 -0.01356 2.88397 R9 2.98418 0.00003 -0.00006 0.01473 0.01338 2.99756 R10 2.08523 -0.00101 -0.00008 0.00537 0.00529 2.09052 R11 2.78017 -0.00019 -0.00004 0.00249 0.00443 2.78461 R12 2.53891 0.00069 0.00000 0.00132 0.00260 2.54151 R13 2.91500 0.00012 0.00005 -0.00073 0.00088 2.91589 R14 2.09483 -0.00020 0.00000 0.00232 0.00232 2.09715 R15 2.09813 0.00011 0.00002 -0.00638 -0.00636 2.09177 R16 2.08569 0.00080 0.00010 -0.00389 -0.00379 2.08190 R17 2.09873 -0.00080 -0.00009 0.00404 0.00396 2.10269 R18 2.91494 0.00005 0.00005 -0.00040 0.00122 2.91616 R19 2.91639 0.00007 0.00003 -0.00502 -0.00608 2.91031 R20 2.08527 0.00084 0.00011 -0.00431 -0.00420 2.08107 R21 2.09918 -0.00086 -0.00010 0.00479 0.00469 2.10387 R22 2.78018 -0.00013 -0.00003 0.00170 0.00357 2.78375 R23 2.09525 -0.00027 -0.00001 0.00348 0.00347 2.09872 R24 2.09722 0.00024 0.00004 -0.00785 -0.00781 2.08940 R25 2.90005 0.00176 0.00009 -0.00977 -0.00948 2.89057 R26 2.87792 -0.00037 -0.00007 0.00288 0.00234 2.88026 R27 2.08364 -0.00075 -0.00006 0.00334 0.00328 2.08692 R28 2.91764 0.00078 0.00002 -0.00395 -0.00586 2.91178 R29 2.08228 0.00076 0.00008 -0.00233 -0.00225 2.08003 R30 2.10010 -0.00051 -0.00007 0.00817 0.00811 2.10820 R31 2.08773 0.00055 0.00004 0.00145 0.00150 2.08923 R32 2.09557 -0.00043 -0.00003 0.00109 0.00106 2.09663 A1 2.02855 0.00019 0.00033 -0.00608 -0.01807 2.01047 A2 1.89738 -0.00005 -0.00013 0.00258 0.00603 1.90342 A3 1.89653 -0.00010 -0.00010 0.00975 0.01338 1.90991 A4 1.90813 -0.00012 -0.00011 -0.00701 -0.00389 1.90424 A5 1.87564 0.00010 0.00000 0.00414 0.00845 1.88409 A6 1.84938 -0.00004 -0.00002 -0.00308 -0.00491 1.84447 A7 1.93640 -0.00008 0.00001 0.02773 0.01621 1.95261 A8 1.92804 -0.00014 -0.00014 0.00623 0.01089 1.93893 A9 1.90657 0.00000 0.00001 -0.00590 -0.00366 1.90291 A10 1.93447 0.00018 0.00004 -0.01402 -0.01117 1.92331 A11 1.90627 0.00010 0.00008 -0.01068 -0.00669 1.89958 A12 1.84985 -0.00006 0.00000 -0.00519 -0.00709 1.84276 A13 1.90004 -0.00022 -0.00009 0.02739 0.02484 1.92488 A14 2.10967 0.00007 0.00008 -0.01225 -0.01044 2.09923 A15 1.94014 0.00030 0.00008 -0.00252 -0.00273 1.93741 A16 1.49465 0.00015 0.00000 -0.00218 -0.00176 1.49289 A17 2.02018 -0.00030 -0.00017 -0.00260 -0.00215 2.01803 A18 1.96137 -0.00011 0.00003 -0.00517 -0.00546 1.95592 A19 2.13113 -0.00017 0.00011 0.00727 0.00393 2.13505 A20 1.64780 -0.00020 -0.00002 0.00376 0.00328 1.65108 A21 2.47705 0.00043 0.00002 -0.00468 -0.00123 2.47582 A22 1.90472 0.00024 0.00043 -0.02235 -0.02522 1.87950 A23 1.95191 -0.00018 -0.00021 0.00057 0.00257 1.95448 A24 1.91269 0.00002 -0.00002 0.01130 0.01111 1.92380 A25 1.91850 0.00001 -0.00009 0.00339 0.00372 1.92222 A26 1.92584 -0.00013 -0.00013 0.01077 0.01204 1.93788 A27 1.84983 0.00003 0.00001 -0.00250 -0.00298 1.84684 A28 2.01314 -0.00019 0.00044 -0.02705 -0.03263 1.98051 A29 1.90469 -0.00001 -0.00018 0.00568 0.00856 1.91325 A30 1.88935 0.00019 -0.00002 0.00400 0.00449 1.89384 A31 1.90637 -0.00003 -0.00018 0.01118 0.01291 1.91929 A32 1.88798 0.00019 -0.00001 0.00375 0.00529 1.89327 A33 1.85585 -0.00015 -0.00009 0.00469 0.00364 1.85949 A34 2.01136 -0.00023 0.00044 -0.02502 -0.03027 1.98109 A35 1.90839 -0.00004 -0.00021 0.01254 0.01421 1.92260 A36 1.88735 0.00020 0.00001 0.00186 0.00327 1.89062 A37 1.90540 0.00002 -0.00018 0.00529 0.00806 1.91346 A38 1.88925 0.00020 -0.00001 0.00315 0.00356 1.89281 A39 1.85571 -0.00015 -0.00009 0.00416 0.00318 1.85889 A40 1.90232 0.00035 0.00045 -0.02244 -0.02536 1.87696 A41 1.91836 -0.00002 -0.00008 0.00187 0.00216 1.92051 A42 1.92749 -0.00019 -0.00016 0.01239 0.01371 1.94120 A43 1.95122 -0.00018 -0.00019 -0.00157 0.00037 1.95160 A44 1.91403 -0.00002 -0.00005 0.01376 0.01363 1.92767 A45 1.85021 0.00005 0.00000 -0.00281 -0.00330 1.84692 A46 2.47514 0.00050 0.00005 -0.00480 -0.00126 2.47387 A47 1.64754 -0.00012 -0.00001 0.00151 0.00108 1.64862 A48 2.13293 -0.00032 0.00007 0.00938 0.00594 2.13887 A49 1.49319 0.00018 0.00002 -0.00309 -0.00260 1.49059 A50 2.10891 0.00003 0.00009 -0.01497 -0.01317 2.09574 A51 1.96289 -0.00012 0.00001 -0.00370 -0.00399 1.95891 A52 1.89765 -0.00014 -0.00004 0.02378 0.02121 1.91886 A53 2.01904 -0.00024 -0.00015 -0.00112 -0.00067 2.01837 A54 1.94284 0.00021 0.00004 0.00066 0.00045 1.94329 A55 1.93817 -0.00007 0.00000 0.02785 0.01653 1.95470 A56 1.93515 0.00015 0.00001 -0.01167 -0.00886 1.92629 A57 1.90411 0.00014 0.00012 -0.01202 -0.00810 1.89601 A58 1.92783 -0.00014 -0.00013 0.00534 0.00991 1.93774 A59 1.90612 0.00000 0.00000 -0.00563 -0.00345 1.90267 A60 1.85010 -0.00007 0.00000 -0.00581 -0.00767 1.84243 A61 2.02777 0.00018 0.00033 -0.00569 -0.01726 2.01051 A62 1.90859 -0.00012 -0.00012 -0.00624 -0.00322 1.90537 A63 1.87573 0.00009 0.00001 0.00310 0.00725 1.88299 A64 1.89652 -0.00002 -0.00011 0.00181 0.00512 1.90163 A65 1.89782 -0.00012 -0.00012 0.01058 0.01411 1.91194 A66 1.84926 -0.00003 -0.00002 -0.00333 -0.00510 1.84416 D1 0.27534 -0.00013 0.00141 -0.28788 -0.28558 -0.01024 D2 2.42783 -0.00006 0.00136 -0.28206 -0.28055 2.14728 D3 -1.82711 -0.00021 0.00129 -0.28825 -0.28509 -2.11220 D4 2.43620 -0.00019 0.00139 -0.29962 -0.29905 2.13716 D5 -1.69449 -0.00012 0.00135 -0.29380 -0.29402 -1.98851 D6 0.33375 -0.00027 0.00128 -0.29999 -0.29856 0.03520 D7 -1.84179 -0.00032 0.00125 -0.29672 -0.29441 -2.13620 D8 0.31070 -0.00025 0.00121 -0.29090 -0.28938 0.02132 D9 2.33894 -0.00039 0.00114 -0.29709 -0.29392 2.04503 D10 0.63422 0.00035 -0.00249 0.25260 0.24896 0.88318 D11 2.78737 0.00017 -0.00256 0.25224 0.24905 3.03642 D12 -1.48295 0.00009 -0.00277 0.26295 0.26044 -1.22250 D13 -1.52107 0.00037 -0.00247 0.25944 0.25730 -1.26377 D14 0.63207 0.00020 -0.00254 0.25908 0.25740 0.88947 D15 2.64494 0.00011 -0.00275 0.26980 0.26879 2.91373 D16 2.76243 0.00043 -0.00239 0.26441 0.26058 3.02301 D17 -1.36761 0.00025 -0.00246 0.26405 0.26068 -1.10694 D18 0.64525 0.00017 -0.00267 0.27477 0.27207 0.91732 D19 -0.94866 0.00013 -0.00028 0.16166 0.16311 -0.78556 D20 -2.63031 0.00006 -0.00025 0.15186 0.15394 -2.47637 D21 1.29667 -0.00021 -0.00050 0.17744 0.17767 1.47434 D22 -3.09745 0.00023 -0.00014 0.14405 0.14560 -2.95185 D23 1.50409 0.00017 -0.00011 0.13425 0.13643 1.64053 D24 -0.85211 -0.00010 -0.00036 0.15983 0.16016 -0.69195 D25 1.15397 0.00014 -0.00021 0.16486 0.16438 1.31835 D26 -0.52768 0.00008 -0.00019 0.15506 0.15521 -0.37246 D27 -2.88388 -0.00019 -0.00043 0.18064 0.17894 -2.70494 D28 0.82737 0.00018 0.00035 0.03047 0.02941 0.85678 D29 -2.11631 -0.00010 -0.00005 0.00879 0.00700 -2.10931 D30 2.94245 0.00028 0.00042 0.01989 0.02066 2.96311 D31 -0.00123 0.00000 0.00002 -0.00179 -0.00175 -0.00298 D32 -1.37244 0.00019 0.00044 0.01274 0.01347 -1.35897 D33 1.96707 -0.00009 0.00004 -0.00894 -0.00895 1.95812 D34 1.91050 -0.00017 -0.00011 0.03077 0.02812 1.93862 D35 0.00486 -0.00012 -0.00009 0.00666 0.00661 0.01146 D36 -2.34826 -0.00036 -0.00027 0.02782 0.02586 -2.32240 D37 0.00108 0.00000 -0.00002 0.00157 0.00154 0.00262 D38 -1.90457 0.00004 0.00000 -0.02254 -0.01997 -1.92454 D39 2.02550 -0.00020 -0.00017 -0.00138 -0.00072 2.02479 D40 -2.02503 0.00027 0.00016 0.00592 0.00523 -2.01980 D41 2.35251 0.00032 0.00018 -0.01819 -0.01629 2.33622 D42 -0.00061 0.00008 0.00000 0.00297 0.00297 0.00236 D43 0.05595 -0.00002 -0.00133 -0.07165 -0.07209 -0.01613 D44 2.18246 0.00004 -0.00129 -0.08235 -0.08284 2.09962 D45 -2.05470 -0.00002 -0.00142 -0.07793 -0.07785 -2.13255 D46 2.87404 0.00026 -0.00066 -0.03330 -0.03422 2.83983 D47 -1.28264 0.00032 -0.00062 -0.04401 -0.04497 -1.32761 D48 0.76339 0.00026 -0.00075 -0.03959 -0.03998 0.72341 D49 2.86807 0.00019 0.00058 0.03380 0.03278 2.90084 D50 0.00127 0.00000 -0.00002 0.00185 0.00183 0.00309 D51 -0.00005 -0.00002 0.00001 0.00052 0.00049 0.00044 D52 -2.86685 -0.00021 -0.00059 -0.03143 -0.03046 -2.89731 D53 -0.78717 -0.00010 0.00236 -0.05836 -0.05316 -0.84033 D54 -2.93943 0.00007 0.00243 -0.05506 -0.05084 -2.99026 D55 1.33074 0.00016 0.00264 -0.06855 -0.06507 1.26567 D56 -2.93375 -0.00004 0.00240 -0.04658 -0.04237 -2.97612 D57 1.19718 0.00013 0.00247 -0.04329 -0.04004 1.15714 D58 -0.81584 0.00022 0.00268 -0.05677 -0.05427 -0.87011 D59 1.31544 -0.00001 0.00252 -0.05191 -0.04817 1.26728 D60 -0.83681 0.00016 0.00259 -0.04862 -0.04584 -0.88266 D61 -2.84983 0.00025 0.00280 -0.06210 -0.06008 -2.90991 D62 0.79224 0.00007 -0.00233 0.04711 0.04204 0.83428 D63 2.93630 0.00007 -0.00231 0.03169 0.02761 2.96390 D64 -1.31153 0.00000 -0.00245 0.03672 0.03309 -1.27844 D65 2.94574 -0.00010 -0.00242 0.04581 0.04168 2.98742 D66 -1.19339 -0.00010 -0.00241 0.03040 0.02724 -1.16615 D67 0.84197 -0.00017 -0.00254 0.03542 0.03273 0.87469 D68 -1.32387 -0.00019 -0.00263 0.05839 0.05494 -1.26892 D69 0.82019 -0.00019 -0.00261 0.04297 0.04051 0.86070 D70 2.85555 -0.00026 -0.00275 0.04800 0.04599 2.90154 D71 -0.64698 -0.00033 0.00249 -0.24583 -0.24213 -0.88911 D72 1.50694 -0.00032 0.00248 -0.25276 -0.25054 1.25640 D73 -2.77641 -0.00037 0.00240 -0.25819 -0.25434 -3.03075 D74 -2.80207 -0.00013 0.00259 -0.24841 -0.24518 -3.04725 D75 -0.64814 -0.00012 0.00259 -0.25534 -0.25359 -0.90173 D76 1.35169 -0.00017 0.00251 -0.26077 -0.25738 1.09430 D77 1.46809 -0.00007 0.00280 -0.25784 -0.25524 1.21285 D78 -2.66117 -0.00006 0.00279 -0.26477 -0.26365 -2.92482 D79 -0.66134 -0.00011 0.00271 -0.27020 -0.26744 -0.92878 D80 -2.86950 -0.00026 0.00056 0.04644 0.04718 -2.82232 D81 -0.05337 0.00004 0.00127 0.08272 0.08307 0.02969 D82 1.28945 -0.00036 0.00047 0.06043 0.06122 1.35067 D83 -2.17761 -0.00007 0.00118 0.09672 0.09711 -2.08050 D84 -0.75748 -0.00030 0.00061 0.05613 0.05636 -0.70112 D85 2.05864 0.00000 0.00132 0.09242 0.09224 2.15089 D86 -0.00123 0.00000 0.00002 -0.00178 -0.00175 -0.00297 D87 2.11225 0.00009 0.00012 -0.01606 -0.01425 2.09800 D88 -1.97038 0.00008 0.00002 0.00398 0.00405 -1.96633 D89 -2.94324 -0.00031 -0.00042 -0.02228 -0.02303 -2.96627 D90 -0.82977 -0.00022 -0.00032 -0.03655 -0.03554 -0.86530 D91 1.37079 -0.00024 -0.00042 -0.01651 -0.01724 1.35355 D92 2.62154 0.00007 0.00033 -0.15613 -0.15815 2.46339 D93 -1.51140 -0.00005 0.00017 -0.13784 -0.13994 -1.65134 D94 0.51977 0.00003 0.00025 -0.15880 -0.15891 0.36086 D95 0.94353 -0.00008 0.00029 -0.16139 -0.16280 0.78073 D96 3.09377 -0.00020 0.00013 -0.14311 -0.14460 2.94918 D97 -1.15824 -0.00012 0.00021 -0.16407 -0.16356 -1.32181 D98 -1.30048 0.00018 0.00049 -0.17871 -0.17896 -1.47944 D99 0.84976 0.00005 0.00034 -0.16043 -0.16075 0.68901 D100 2.88093 0.00014 0.00042 -0.18139 -0.17972 2.70121 D101 -0.26487 0.00017 -0.00140 0.28451 0.28231 0.01743 D102 -2.42506 0.00022 -0.00138 0.29554 0.29499 -2.13007 D103 1.85285 0.00033 -0.00124 0.29290 0.29068 2.14353 D104 -2.41932 0.00013 -0.00132 0.27615 0.27470 -2.14462 D105 1.70368 0.00018 -0.00131 0.28718 0.28739 1.99107 D106 -0.30159 0.00028 -0.00117 0.28454 0.28307 -0.01852 D107 1.83571 0.00030 -0.00125 0.28343 0.28038 2.11609 D108 -0.32447 0.00034 -0.00124 0.29446 0.29306 -0.03141 D109 -2.32975 0.00045 -0.00110 0.29182 0.28875 -2.04100 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.770680 0.001800 NO RMS Displacement 0.140862 0.001200 NO Predicted change in Energy=-8.386045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.917199 -0.318986 -0.567753 2 6 0 -2.661220 -0.996529 0.013884 3 6 0 -1.918518 -0.081713 0.980152 4 6 0 -1.800089 1.322474 0.394220 5 6 0 -2.955777 2.040088 -0.172145 6 6 0 -4.183378 1.111609 -0.063339 7 1 0 -3.842213 -0.305701 -1.670346 8 1 0 -2.916711 -1.945783 0.509530 9 1 0 -3.151455 2.995693 0.357102 10 1 0 -5.033365 1.545740 -0.613596 11 6 0 1.941949 1.173279 0.039332 12 6 0 0.703683 2.084021 -0.097057 13 6 0 -0.455557 1.337949 0.422121 14 6 0 -0.332616 -0.068760 1.010170 15 6 0 0.456673 -0.962093 0.060402 16 6 0 1.713453 -0.256735 -0.484749 17 1 0 2.803263 1.623834 -0.478254 18 1 0 0.866038 3.032549 0.457340 19 1 0 0.718950 -1.909808 0.554971 20 1 0 1.662543 -0.234901 -1.588934 21 1 0 -1.975775 -1.270018 -0.821758 22 1 0 -4.810200 -0.935257 -0.335297 23 1 0 -4.491445 1.058035 1.004514 24 1 0 -2.757088 2.314096 -1.226046 25 1 0 0.535261 2.375479 -1.150233 26 1 0 2.215941 1.114080 1.116783 27 1 0 2.612837 -0.857801 -0.238194 28 1 0 -0.202226 -1.243121 -0.794856 29 1 0 0.066388 -0.123736 2.038451 30 1 0 -2.352934 -0.141249 1.995801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541054 0.000000 3 C 2.539101 1.523867 0.000000 4 C 2.846391 2.502794 1.526133 0.000000 5 C 2.577997 3.056536 2.627875 1.473551 0.000000 6 C 1.540093 2.601379 2.764503 2.435958 1.543021 7 H 1.105220 2.169935 3.282668 3.329212 2.921147 8 H 2.192712 1.100919 2.166248 3.455669 4.043930 9 H 3.525453 4.036827 3.373241 2.151100 1.109763 10 H 2.173736 3.533261 3.858873 3.394056 2.180741 11 C 6.076596 5.088996 4.166935 3.761788 4.978333 12 C 5.229585 4.563407 3.567453 2.662740 3.660494 13 C 3.963364 3.237498 2.113549 1.344911 2.664067 14 C 3.924499 2.697358 1.586239 2.113860 3.567363 15 C 4.465302 3.118431 2.694911 3.228569 4.551042 16 C 5.631608 4.464717 3.920177 3.951135 5.212948 17 H 6.996226 6.080221 5.227911 4.694984 5.782172 18 H 5.929836 5.373237 4.210191 3.168055 3.998437 19 H 5.028429 3.542937 3.237120 4.101103 5.443711 20 H 5.673042 4.673760 4.409951 4.283472 5.339639 21 H 2.176719 1.114867 2.159219 2.868882 3.512720 22 H 1.109628 2.178025 3.289493 3.832794 3.509726 23 H 2.167480 2.924432 2.814173 2.772325 2.169615 24 H 2.951665 3.536503 3.363095 2.127069 1.106917 25 H 5.236776 4.789895 4.073985 2.991322 3.640946 26 H 6.519719 5.427500 4.306081 4.085832 5.409759 27 H 6.560511 5.281900 4.756034 4.962607 6.277865 28 H 3.834922 2.600293 2.728586 3.247976 4.330043 29 H 4.764387 3.507205 2.249803 2.877282 4.324621 30 H 3.008375 2.180490 1.106257 2.239014 3.133949 6 7 8 9 10 6 C 0.000000 7 H 2.169707 0.000000 8 H 3.358611 2.880674 0.000000 9 H 2.188929 3.935339 4.949397 0.000000 10 H 1.101694 2.442007 4.234663 2.566360 0.000000 11 C 6.126497 6.210226 5.792772 5.418942 7.015700 12 C 4.982980 5.371330 5.451103 3.987418 5.785351 13 C 3.766105 4.306906 4.104608 3.165472 4.698108 14 C 4.168220 4.422507 3.232862 4.214644 5.228792 15 C 5.083859 4.680466 3.542468 5.363832 6.073222 16 C 6.068160 5.680973 5.027911 5.912220 6.984631 17 H 7.017669 7.021861 6.814395 6.167535 7.838186 18 H 5.427496 6.151307 6.252655 4.018912 6.177415 19 H 5.791725 5.322537 3.636122 6.251650 6.811423 20 H 6.189937 5.505813 5.319796 6.115421 6.996939 21 H 3.334794 2.265744 1.764751 4.579108 4.161812 22 H 2.157898 1.765134 2.306555 4.322409 2.506511 23 H 1.112693 3.071832 3.427495 2.443201 1.774771 24 H 2.198218 2.870232 4.602638 1.768180 2.479295 25 H 5.004423 5.159604 5.774446 4.030955 5.655620 26 H 6.507224 6.817997 6.006299 5.738164 7.465452 27 H 7.077972 6.635024 5.684953 6.959229 8.023861 28 H 4.682888 3.859371 3.092505 5.290795 5.581264 29 H 4.899398 5.391237 3.815276 4.786678 5.985648 30 H 3.026588 3.960508 2.404825 3.628137 4.103607 11 12 13 14 15 11 C 0.000000 12 C 1.543164 0.000000 13 C 2.433450 1.473095 0.000000 14 C 2.767460 2.633313 1.529622 0.000000 15 C 2.601212 3.060167 2.500640 1.524166 0.000000 16 C 1.540069 2.578582 2.840781 2.540968 1.540849 17 H 1.101252 2.182961 3.392980 3.861867 3.533222 18 H 2.188424 1.110594 2.149307 3.370535 4.035134 19 H 3.356641 4.046733 3.456159 2.168514 1.100704 20 H 2.170781 2.919334 3.317310 3.280793 2.168695 21 H 4.696779 4.353650 3.264933 2.738422 2.605730 22 H 7.083627 6.290922 4.970318 4.754982 5.281784 23 H 6.506413 5.408832 4.087288 4.308777 5.427351 24 H 4.998359 3.647532 2.994389 4.068996 4.766196 25 H 2.199800 1.105664 2.128494 3.375626 3.551225 26 H 1.113318 2.168206 2.769399 2.811693 2.919153 27 H 2.156942 3.509859 3.830454 3.294950 2.179238 28 H 3.336517 3.518164 2.864809 2.157370 1.115612 29 H 3.032565 3.136994 2.240863 1.104349 2.183539 30 H 4.899160 4.321434 2.874810 2.249090 3.509052 16 17 18 19 20 16 C 0.000000 17 H 2.173538 0.000000 18 H 3.524916 2.571508 0.000000 19 H 2.191508 4.230667 4.945508 0.000000 20 H 1.105573 2.447397 3.936735 2.879585 0.000000 21 H 3.840667 5.597462 5.312633 3.092936 3.859713 22 H 6.560547 8.033318 6.970755 5.684524 6.630121 23 H 6.515158 7.465353 5.735915 6.013185 6.802148 24 H 5.210032 5.652713 4.059188 5.752932 5.114901 25 H 2.959655 2.482008 1.767893 4.615750 2.877031 26 H 2.167149 1.774525 2.436724 3.420601 3.073581 27 H 1.109487 2.500481 4.320868 2.307084 1.765095 28 H 2.176913 4.165649 4.581543 1.764955 2.263720 29 H 3.016132 4.108319 3.619597 2.411763 3.964591 30 H 4.764659 5.985218 4.775106 3.826259 5.383600 21 22 23 24 25 21 H 0.000000 22 H 2.895284 0.000000 23 H 3.883773 2.422790 0.000000 24 H 3.690497 3.945503 3.092099 0.000000 25 H 4.438789 6.340271 5.625510 3.293794 0.000000 26 H 5.197340 7.461566 6.708559 5.626713 3.091144 27 H 4.643903 7.424076 7.462277 6.314498 3.949967 28 H 1.773957 4.641056 5.189456 4.400800 3.710047 29 H 3.696645 5.484008 4.820731 4.957013 4.078433 30 H 3.058595 3.478881 2.644648 4.070916 4.957128 26 27 28 29 30 26 H 0.000000 27 H 2.425243 0.000000 28 H 3.880501 2.895328 0.000000 29 H 2.646174 3.493761 3.058235 0.000000 30 H 4.819039 5.492091 3.691535 2.419761 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 -2.820515 -0.773777 -0.634612 2 6 0 -1.562998 -1.480889 -0.092860 3 6 0 -0.793681 -0.601023 0.884972 4 6 0 -0.668676 0.817142 0.335186 5 6 0 -1.825201 1.562769 -0.191923 6 6 0 -3.061556 0.645485 -0.087365 7 1 0 -2.763766 -0.731398 -1.737560 8 1 0 -1.821238 -2.440330 0.381279 9 1 0 -2.000879 2.505783 0.366141 10 1 0 -3.915479 1.103890 -0.611207 11 6 0 3.064933 0.635736 -0.087073 12 6 0 1.835266 1.563658 -0.177816 13 6 0 0.676223 0.816793 0.340664 14 6 0 0.792544 -0.606653 0.888400 15 6 0 1.555427 -1.482652 -0.098371 16 6 0 2.811082 -0.776872 -0.645565 17 1 0 3.922694 1.090503 -0.606871 18 1 0 2.017883 2.494903 0.399117 19 1 0 1.814847 -2.446324 0.365943 20 1 0 2.742032 -0.724494 -1.747735 21 1 0 -0.894811 -1.739246 -0.947089 22 1 0 -3.716639 -1.386092 -0.403728 23 1 0 -3.352385 0.566390 0.983732 24 1 0 -1.640926 1.863050 -1.241275 25 1 0 1.652721 1.885473 -1.219740 26 1 0 3.356137 0.544236 0.983583 27 1 0 3.707384 -1.394447 -0.430609 28 1 0 0.879134 -1.732956 -0.949585 29 1 0 1.207964 -0.693996 1.907903 30 1 0 -1.211773 -0.683247 1.905875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9311828 0.6682761 0.5560934 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 418.0328128198 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000112 0.000500 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.138076699860E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.003485162 0.000014387 0.000032375 2 6 0.003648757 -0.000244724 -0.000635671 3 6 0.001200332 -0.006387150 0.004286787 4 6 0.000912175 0.006158667 -0.003184327 5 6 -0.000074541 0.000004406 0.003018974 6 6 -0.000092258 -0.000000671 0.002660477 7 1 0.000605026 0.000360843 -0.000648825 8 1 -0.001383575 -0.000867454 0.000623452 9 1 0.000581465 -0.000895467 -0.000120905 10 1 -0.000866603 0.000538975 -0.000741011 11 6 -0.000025097 -0.000193281 0.003068792 12 6 0.000443829 -0.000092395 0.003890915 13 6 -0.001495598 0.004886311 -0.002937343 14 6 -0.001262204 -0.004499361 0.002438080 15 6 -0.003865017 -0.000533802 -0.000709058 16 6 0.003441572 0.000305732 -0.000163770 17 1 0.000813388 0.000745597 -0.000878033 18 1 -0.000558401 -0.001003228 -0.000412109 19 1 0.001262926 -0.000801796 0.000883317 20 1 -0.000477911 0.000500708 -0.000531461 21 1 -0.000885963 -0.000297264 0.000480668 22 1 0.001213596 0.000011929 -0.000401605 23 1 -0.000266618 0.000707873 -0.001917960 24 1 -0.000174178 -0.000219854 -0.001082443 25 1 0.000143665 -0.000269811 -0.001481088 26 1 0.000405703 0.000686411 -0.002094780 27 1 -0.001274802 -0.000171109 -0.000367319 28 1 0.001182863 -0.000353528 0.000587122 29 1 -0.000346363 0.000823501 -0.001614670 30 1 0.000678993 0.001085556 -0.002048582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387150 RMS 0.001853176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005202956 RMS 0.000777992 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 21 22 DE= -1.42D-03 DEPred=-8.39D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.81D+00 DXNew= 2.4800D+00 5.4226D+00 Trust test= 1.69D+00 RLast= 1.81D+00 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00031 0.00276 0.01177 0.01631 0.01799 Eigenvalues --- 0.02190 0.02384 0.02417 0.03356 0.03481 Eigenvalues --- 0.03898 0.04095 0.04295 0.04967 0.05015 Eigenvalues --- 0.05397 0.05620 0.05744 0.05952 0.06100 Eigenvalues --- 0.06114 0.06304 0.06543 0.06575 0.06717 Eigenvalues --- 0.06961 0.07078 0.07275 0.07748 0.07976 Eigenvalues --- 0.08375 0.09148 0.09221 0.09329 0.09367 Eigenvalues --- 0.09415 0.09515 0.09587 0.09618 0.09683 Eigenvalues --- 0.10088 0.10104 0.10841 0.12378 0.12776 Eigenvalues --- 0.12828 0.13230 0.18605 0.18859 0.19811 Eigenvalues --- 0.20040 0.21216 0.29696 0.32359 0.34352 Eigenvalues --- 0.36602 0.37125 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37236 0.37305 0.37365 Eigenvalues --- 0.37747 0.38074 0.39554 0.41069 0.41515 Eigenvalues --- 0.42451 0.44880 0.45213 0.46451 0.46466 Eigenvalues --- 0.46518 0.48087 0.53921 0.67298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.47060813D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.84155 0.00000 0.00334 0.00028 0.15482 Iteration 1 RMS(Cart)= 0.14406437 RMS(Int)= 0.03164557 Iteration 2 RMS(Cart)= 0.03455672 RMS(Int)= 0.00200102 Iteration 3 RMS(Cart)= 0.00104191 RMS(Int)= 0.00174779 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00174778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91217 0.00266 0.00096 -0.00204 -0.00192 2.91025 R2 2.91035 0.00102 0.00128 -0.00590 -0.00372 2.90664 R3 2.08856 0.00069 0.00022 0.00474 0.00496 2.09353 R4 2.09689 -0.00107 -0.00048 -0.00210 -0.00258 2.09432 R5 2.87969 0.00066 -0.00107 -0.00052 -0.00317 2.87652 R6 2.08044 0.00135 0.00106 0.00282 0.00388 2.08432 R7 2.10679 -0.00083 -0.00162 0.00515 0.00353 2.11033 R8 2.88397 0.00520 0.00355 -0.00376 -0.00037 2.88360 R9 2.99756 -0.00086 -0.00269 0.01214 0.00865 3.00621 R10 2.09052 -0.00221 -0.00171 0.00171 0.00000 2.09052 R11 2.78461 -0.00071 -0.00105 0.00183 0.00147 2.78608 R12 2.54151 -0.00076 -0.00048 0.00165 0.00197 2.54348 R13 2.91589 0.00041 0.00040 0.00204 0.00355 2.91944 R14 2.09715 -0.00093 -0.00035 0.00019 -0.00015 2.09699 R15 2.09177 0.00094 0.00128 -0.00411 -0.00282 2.08895 R16 2.08190 0.00125 0.00156 0.00104 0.00260 2.08450 R17 2.10269 -0.00180 -0.00148 -0.00172 -0.00320 2.09948 R18 2.91616 0.00014 0.00036 0.00228 0.00374 2.91990 R19 2.91031 0.00080 0.00124 -0.00561 -0.00338 2.90693 R20 2.08107 0.00135 0.00170 0.00094 0.00264 2.08370 R21 2.10387 -0.00196 -0.00170 -0.00147 -0.00317 2.10070 R22 2.78375 -0.00046 -0.00084 0.00104 0.00077 2.78451 R23 2.09872 -0.00114 -0.00065 0.00078 0.00013 2.09885 R24 2.08940 0.00132 0.00167 -0.00449 -0.00282 2.08658 R25 2.89057 0.00453 0.00239 -0.00313 -0.00104 2.88952 R26 2.88026 0.00062 -0.00105 -0.00092 -0.00356 2.87670 R27 2.08692 -0.00167 -0.00112 0.00118 0.00006 2.08697 R28 2.91178 0.00265 0.00108 -0.00232 -0.00199 2.90979 R29 2.08003 0.00139 0.00113 0.00284 0.00397 2.08400 R30 2.10820 -0.00106 -0.00185 0.00513 0.00327 2.11147 R31 2.08923 0.00056 0.00011 0.00466 0.00476 2.09399 R32 2.09663 -0.00102 -0.00045 -0.00191 -0.00236 2.09426 A1 2.01047 0.00047 0.00650 -0.01731 -0.01750 1.99297 A2 1.90342 -0.00039 -0.00237 0.00157 0.00042 1.90384 A3 1.90991 -0.00040 -0.00327 0.01256 0.01194 1.92185 A4 1.90424 -0.00013 -0.00057 -0.00894 -0.00726 1.89699 A5 1.88409 0.00023 -0.00143 0.01769 0.01801 1.90210 A6 1.84447 0.00020 0.00068 -0.00456 -0.00478 1.83969 A7 1.95261 -0.00020 -0.00226 0.01142 -0.00059 1.95202 A8 1.93893 -0.00047 -0.00332 0.00456 0.00420 1.94313 A9 1.90291 -0.00018 0.00074 -0.00167 0.00194 1.90485 A10 1.92331 0.00060 0.00209 -0.00975 -0.00417 1.91914 A11 1.89958 0.00023 0.00172 0.00151 0.00577 1.90535 A12 1.84276 0.00005 0.00126 -0.00713 -0.00737 1.83539 A13 1.92488 -0.00032 -0.00471 0.02830 0.01989 1.94477 A14 2.09923 0.00041 0.00202 -0.00010 0.00418 2.10340 A15 1.93741 0.00020 0.00109 -0.00055 0.00075 1.93816 A16 1.49289 0.00013 0.00029 -0.00219 -0.00164 1.49124 A17 2.01803 -0.00044 -0.00094 -0.01795 -0.01719 2.00085 A18 1.95592 -0.00008 0.00138 -0.00800 -0.00733 1.94859 A19 2.13505 -0.00071 0.00048 0.00949 0.00669 2.14174 A20 1.65108 -0.00038 -0.00072 0.00248 0.00146 1.65254 A21 2.47582 0.00115 0.00028 -0.00118 0.00119 2.47701 A22 1.87950 0.00145 0.00882 -0.01581 -0.01017 1.86933 A23 1.95448 -0.00050 -0.00262 -0.00308 -0.00417 1.95030 A24 1.92380 -0.00051 -0.00224 0.01055 0.00876 1.93256 A25 1.92222 -0.00029 -0.00171 0.00580 0.00484 1.92706 A26 1.93788 -0.00064 -0.00336 0.00530 0.00296 1.94084 A27 1.84684 0.00042 0.00067 -0.00207 -0.00179 1.84505 A28 1.98051 -0.00047 0.00995 -0.03468 -0.02595 1.95456 A29 1.91325 0.00028 -0.00316 0.00723 0.00481 1.91806 A30 1.89384 0.00031 -0.00114 0.01168 0.01057 1.90441 A31 1.91929 0.00001 -0.00390 0.00821 0.00520 1.92449 A32 1.89327 0.00018 -0.00112 0.01103 0.00982 1.90309 A33 1.85949 -0.00030 -0.00142 -0.00141 -0.00302 1.85647 A34 1.98109 -0.00055 0.00955 -0.03140 -0.02318 1.95791 A35 1.92260 -0.00003 -0.00436 0.00737 0.00396 1.92656 A36 1.89062 0.00022 -0.00062 0.01007 0.00935 1.89997 A37 1.91346 0.00033 -0.00307 0.00613 0.00377 1.91722 A38 1.89281 0.00034 -0.00094 0.01125 0.01042 1.90323 A39 1.85889 -0.00029 -0.00129 -0.00150 -0.00299 1.85591 A40 1.87696 0.00171 0.00915 -0.01472 -0.00911 1.86785 A41 1.92051 -0.00036 -0.00138 0.00422 0.00373 1.92424 A42 1.94120 -0.00075 -0.00387 0.00584 0.00306 1.94426 A43 1.95160 -0.00051 -0.00208 -0.00433 -0.00482 1.94677 A44 1.92767 -0.00063 -0.00296 0.01212 0.00976 1.93743 A45 1.84692 0.00047 0.00070 -0.00253 -0.00227 1.84464 A46 2.47387 0.00099 0.00055 0.00079 0.00362 2.47749 A47 1.64862 0.00008 -0.00020 0.00135 0.00090 1.64952 A48 2.13887 -0.00102 -0.00020 0.00868 0.00494 2.14381 A49 1.49059 0.00017 0.00063 -0.00165 -0.00072 1.48987 A50 2.09574 0.00040 0.00260 -0.00349 0.00131 2.09705 A51 1.95891 -0.00009 0.00095 -0.00719 -0.00690 1.95200 A52 1.91886 -0.00015 -0.00367 0.02755 0.02018 1.93904 A53 2.01837 -0.00036 -0.00114 -0.01491 -0.01434 2.00403 A54 1.94329 0.00001 0.00016 -0.00030 0.00002 1.94331 A55 1.95470 -0.00017 -0.00235 0.01064 -0.00142 1.95328 A56 1.92629 0.00051 0.00149 -0.00889 -0.00391 1.92238 A57 1.89601 0.00028 0.00227 0.00239 0.00719 1.90319 A58 1.93774 -0.00045 -0.00306 0.00434 0.00427 1.94200 A59 1.90267 -0.00020 0.00059 -0.00154 0.00186 1.90453 A60 1.84243 0.00005 0.00133 -0.00800 -0.00815 1.83427 A61 2.01051 0.00039 0.00637 -0.01640 -0.01651 1.99399 A62 1.90537 -0.00009 -0.00078 -0.00870 -0.00728 1.89809 A63 1.88299 0.00023 -0.00115 0.01663 0.01715 1.90014 A64 1.90163 -0.00033 -0.00207 0.00181 0.00088 1.90251 A65 1.91194 -0.00041 -0.00356 0.01209 0.01115 1.92308 A66 1.84416 0.00020 0.00075 -0.00450 -0.00463 1.83953 D1 -0.01024 -0.00017 0.06001 -0.34793 -0.28835 -0.29859 D2 2.14728 0.00011 0.05873 -0.34891 -0.29111 1.85617 D3 -2.11220 -0.00021 0.05880 -0.35596 -0.29651 -2.40871 D4 2.13716 -0.00030 0.06207 -0.37090 -0.30977 1.82738 D5 -1.98851 -0.00002 0.06079 -0.37188 -0.31253 -2.30104 D6 0.03520 -0.00034 0.06086 -0.37893 -0.31793 -0.28273 D7 -2.13620 -0.00050 0.05988 -0.36860 -0.30868 -2.44488 D8 0.02132 -0.00022 0.05860 -0.36959 -0.31144 -0.29012 D9 2.04503 -0.00054 0.05868 -0.37663 -0.31684 1.72819 D10 0.88318 -0.00007 -0.06657 0.25117 0.18300 1.06618 D11 3.03642 -0.00018 -0.06703 0.24260 0.17501 -3.07175 D12 -1.22250 -0.00021 -0.07099 0.25141 0.18007 -1.04244 D13 -1.26377 0.00020 -0.06772 0.26857 0.20022 -1.06356 D14 0.88947 0.00009 -0.06819 0.26000 0.19223 1.08170 D15 2.91373 0.00006 -0.07215 0.26880 0.19729 3.11102 D16 3.02301 -0.00008 -0.06749 0.26919 0.20014 -3.06004 D17 -1.10694 -0.00020 -0.06795 0.26062 0.19216 -0.91478 D18 0.91732 -0.00023 -0.07191 0.26942 0.19721 1.11454 D19 -0.78556 0.00048 -0.02828 0.22826 0.19994 -0.58561 D20 -2.47637 0.00035 -0.02650 0.21312 0.18735 -2.28902 D21 1.47434 -0.00020 -0.03236 0.22657 0.19358 1.66792 D22 -2.95185 0.00080 -0.02392 0.22133 0.19799 -2.75385 D23 1.64053 0.00067 -0.02214 0.20619 0.18540 1.82593 D24 -0.69195 0.00012 -0.02800 0.21964 0.19163 -0.50032 D25 1.31835 0.00028 -0.02765 0.23441 0.20587 1.52421 D26 -0.37246 0.00015 -0.02587 0.21927 0.19327 -0.17919 D27 -2.70494 -0.00040 -0.03173 0.23272 0.19950 -2.50544 D28 0.85678 -0.00007 -0.00102 0.03915 0.03598 0.89276 D29 -2.10931 -0.00046 -0.00122 -0.00425 -0.00764 -2.11695 D30 2.96311 0.00037 0.00067 0.04184 0.04254 3.00565 D31 -0.00298 -0.00002 0.00047 -0.00155 -0.00108 -0.00407 D32 -1.35897 0.00030 0.00224 0.02983 0.03182 -1.32715 D33 1.95812 -0.00009 0.00203 -0.01357 -0.01180 1.94633 D34 1.93862 -0.00024 -0.00547 0.03306 0.02384 1.96246 D35 0.01146 -0.00021 -0.00190 0.00245 0.00059 0.01205 D36 -2.32240 -0.00057 -0.00634 0.01541 0.00729 -2.31511 D37 0.00262 0.00001 -0.00041 0.00137 0.00096 0.00358 D38 -1.92454 0.00003 0.00316 -0.02924 -0.02229 -1.94683 D39 2.02479 -0.00032 -0.00128 -0.01628 -0.01559 2.00919 D40 -2.01980 0.00044 0.00033 0.02263 0.02098 -1.99883 D41 2.33622 0.00046 0.00391 -0.00798 -0.00227 2.33395 D42 0.00236 0.00011 -0.00054 0.00497 0.00443 0.00679 D43 -0.01613 0.00003 -0.00338 -0.13777 -0.14057 -0.15671 D44 2.09962 0.00033 -0.00125 -0.14298 -0.14381 1.95581 D45 -2.13255 0.00022 -0.00342 -0.14066 -0.14301 -2.27556 D46 2.83983 0.00024 -0.00316 -0.06541 -0.06907 2.77075 D47 -1.32761 0.00054 -0.00104 -0.07062 -0.07231 -1.39992 D48 0.72341 0.00042 -0.00321 -0.06829 -0.07151 0.65190 D49 2.90084 0.00006 0.00022 0.06247 0.06123 2.96207 D50 0.00309 0.00001 -0.00049 0.00163 0.00114 0.00423 D51 0.00044 -0.00001 -0.00005 0.00042 0.00041 0.00085 D52 -2.89731 -0.00006 -0.00075 -0.06042 -0.05968 -2.95699 D53 -0.84033 0.00027 0.03461 0.01513 0.05123 -0.78910 D54 -2.99026 0.00024 0.03466 0.02439 0.05954 -2.93072 D55 1.26567 0.00049 0.03902 0.01528 0.05460 1.32028 D56 -2.97612 0.00014 0.03322 0.02543 0.05986 -2.91625 D57 1.15714 0.00011 0.03327 0.03469 0.06818 1.22531 D58 -0.87011 0.00035 0.03763 0.02558 0.06324 -0.80688 D59 1.26728 0.00018 0.03540 0.02118 0.05726 1.32453 D60 -0.88266 0.00015 0.03545 0.03044 0.06557 -0.81709 D61 -2.90991 0.00040 0.03981 0.02133 0.06063 -2.84928 D62 0.83428 -0.00026 -0.03251 -0.02727 -0.06116 0.77312 D63 2.96390 -0.00003 -0.03005 -0.03927 -0.07052 2.89338 D64 -1.27844 -0.00013 -0.03230 -0.03622 -0.06913 -1.34757 D65 2.98742 -0.00025 -0.03307 -0.03642 -0.06991 2.91751 D66 -1.16615 -0.00002 -0.03061 -0.04842 -0.07927 -1.24541 D67 0.87469 -0.00013 -0.03286 -0.04538 -0.07788 0.79682 D68 -1.26892 -0.00050 -0.03725 -0.02842 -0.06589 -1.33482 D69 0.86070 -0.00026 -0.03479 -0.04042 -0.07525 0.78545 D70 2.90154 -0.00037 -0.03705 -0.03738 -0.07386 2.82768 D71 -0.88911 0.00011 0.06550 -0.24225 -0.17505 -1.06416 D72 1.25640 -0.00011 0.06679 -0.25849 -0.19103 1.06537 D73 -3.03075 0.00020 0.06667 -0.25946 -0.19122 3.06122 D74 -3.04725 0.00030 0.06678 -0.23397 -0.16657 3.06937 D75 -0.90173 0.00008 0.06806 -0.25022 -0.18255 -1.08428 D76 1.09430 0.00038 0.06794 -0.25119 -0.18274 0.91157 D77 1.21285 0.00028 0.07043 -0.24180 -0.17097 1.04189 D78 -2.92482 0.00006 0.07172 -0.25805 -0.18694 -3.11176 D79 -0.92878 0.00036 0.07160 -0.25902 -0.18713 -1.11592 D80 -2.82232 -0.00029 0.00019 0.07775 0.07843 -2.74389 D81 0.02969 -0.00003 0.00106 0.14900 0.14949 0.17918 D82 1.35067 -0.00065 -0.00290 0.08482 0.08263 1.43331 D83 -2.08050 -0.00040 -0.00202 0.15606 0.15370 -1.92680 D84 -0.70112 -0.00051 -0.00063 0.08287 0.08223 -0.61890 D85 2.15089 -0.00026 0.00025 0.15412 0.15329 2.30418 D86 -0.00297 -0.00002 0.00047 -0.00155 -0.00108 -0.00406 D87 2.09800 0.00046 0.00303 -0.00260 0.00260 2.10060 D88 -1.96633 0.00004 -0.00077 0.00893 0.00844 -1.95789 D89 -2.96627 -0.00039 -0.00019 -0.04480 -0.04494 -3.01121 D90 -0.86530 0.00008 0.00237 -0.04586 -0.04126 -0.90656 D91 1.35355 -0.00034 -0.00142 -0.03432 -0.03542 1.31813 D92 2.46339 -0.00011 0.02784 -0.21313 -0.18609 2.27731 D93 -1.65134 -0.00044 0.02330 -0.20638 -0.18447 -1.83582 D94 0.36086 0.00006 0.02709 -0.21948 -0.19233 0.16853 D95 0.78073 -0.00040 0.02830 -0.22677 -0.19846 0.58227 D96 2.94918 -0.00073 0.02376 -0.22002 -0.19685 2.75233 D97 -1.32181 -0.00023 0.02755 -0.23313 -0.20470 -1.52651 D98 -1.47944 0.00020 0.03255 -0.22883 -0.19564 -1.67508 D99 0.68901 -0.00013 0.02801 -0.22208 -0.19402 0.49498 D100 2.70121 0.00037 0.03180 -0.23519 -0.20188 2.49933 D101 0.01743 0.00029 -0.05938 0.34477 0.28581 0.30324 D102 -2.13007 0.00039 -0.06130 0.36654 0.30620 -1.82387 D103 2.14353 0.00056 -0.05921 0.36432 0.30511 2.44864 D104 -2.14462 0.00009 -0.05743 0.34532 0.28878 -1.85583 D105 1.99107 0.00018 -0.05935 0.36710 0.30917 2.30024 D106 -0.01852 0.00035 -0.05726 0.36487 0.30809 0.28957 D107 2.11609 0.00040 -0.05764 0.35347 0.29515 2.41124 D108 -0.03141 0.00050 -0.05956 0.37525 0.31554 0.28413 D109 -2.04100 0.00067 -0.05747 0.37302 0.31446 -1.72654 Item Value Threshold Converged? Maximum Force 0.005203 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.811205 0.001800 NO RMS Displacement 0.161016 0.001200 NO Predicted change in Energy=-8.059959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760855 -0.301147 -0.694348 2 6 0 -2.668623 -1.020473 0.118868 3 6 0 -1.921768 -0.062195 1.035913 4 6 0 -1.800755 1.325401 0.412686 5 6 0 -2.958879 2.058952 -0.129804 6 6 0 -4.153161 1.079003 -0.140171 7 1 0 -3.412941 -0.178436 -1.738963 8 1 0 -3.089262 -1.853425 0.706915 9 1 0 -3.199176 2.955533 0.478302 10 1 0 -4.985784 1.497655 -0.730284 11 6 0 1.914813 1.141187 -0.041172 12 6 0 0.706754 2.104527 -0.047405 13 6 0 -0.455237 1.342293 0.442475 14 6 0 -0.331312 -0.048053 1.066681 15 6 0 0.459281 -0.985286 0.164514 16 6 0 1.558559 -0.240731 -0.615357 17 1 0 2.755727 1.576050 -0.606497 18 1 0 0.915424 2.986968 0.593941 19 1 0 0.880585 -1.815612 0.755478 20 1 0 1.233467 -0.116357 -1.667364 21 1 0 -1.942669 -1.496369 -0.583711 22 1 0 -4.667763 -0.934897 -0.758597 23 1 0 -4.533295 0.959952 0.896961 24 1 0 -2.742149 2.435836 -1.146145 25 1 0 0.518204 2.507692 -1.057899 26 1 0 2.271277 1.018597 1.004606 27 1 0 2.478288 -0.857222 -0.662517 28 1 0 -0.239758 -1.469394 -0.560359 29 1 0 0.059779 -0.059416 2.099431 30 1 0 -2.349557 -0.073902 2.056043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540039 0.000000 3 C 2.536364 1.522190 0.000000 4 C 2.777260 2.518462 1.525936 0.000000 5 C 2.555767 3.103054 2.633204 1.474328 0.000000 6 C 1.538125 2.584328 2.768505 2.429028 1.544901 7 H 1.107846 2.171306 3.152309 3.080627 2.793112 8 H 2.196393 1.102972 2.163282 3.442639 4.002974 9 H 3.506645 4.027319 3.324061 2.148771 1.109681 10 H 2.176565 3.525799 3.865330 3.388283 2.187230 11 C 5.892382 5.070135 4.162643 3.747715 4.960143 12 C 5.115206 4.602873 3.574548 2.665769 3.666842 13 C 3.862690 3.253685 2.115530 1.345954 2.666332 14 C 3.863553 2.703141 1.590817 2.115030 3.574235 15 C 4.360646 3.128434 2.698301 3.241701 4.586701 16 C 5.320343 4.360751 3.856326 3.846380 5.092303 17 H 6.782139 6.057363 5.221141 4.675798 5.754750 18 H 5.859946 5.397283 4.188364 3.189245 4.049104 19 H 5.092991 3.692478 3.317574 4.144039 5.526071 20 H 5.091577 4.385699 4.155256 3.951175 4.967074 21 H 2.178668 1.116738 2.163441 2.995886 3.725456 22 H 1.108264 2.184909 3.394461 3.834135 3.504112 23 H 2.172394 2.829224 2.807875 2.799080 2.177346 24 H 2.955157 3.681267 3.416805 2.132895 1.105424 25 H 5.131480 4.897815 4.116046 2.989649 3.626683 26 H 6.404278 5.417097 4.330210 4.126250 5.451949 27 H 6.263955 5.208446 4.783015 4.922410 6.192789 28 H 3.712260 2.561692 2.712463 3.345805 4.475290 29 H 4.739290 3.505772 2.248912 2.867824 4.309207 30 H 3.099685 2.179551 1.106257 2.227074 3.114204 6 7 8 9 10 6 C 0.000000 7 H 2.164535 0.000000 8 H 3.232425 2.982059 0.000000 9 H 2.194075 3.844960 4.815644 0.000000 10 H 1.103070 2.510089 4.109997 2.603470 0.000000 11 C 6.069100 5.745334 5.879465 5.451109 6.944075 12 C 4.967805 5.004516 5.535714 4.031981 5.765380 13 C 3.752791 3.977349 4.149775 3.183242 4.682452 14 C 4.163326 4.169542 3.315885 4.194326 5.223256 15 C 5.062483 4.389571 3.693240 5.386355 6.050982 16 C 5.881433 5.097273 5.094255 5.835087 6.772269 17 H 6.942424 6.512539 6.902916 6.208110 7.742897 18 H 5.465328 5.847817 6.283286 4.116344 6.228633 19 H 5.875337 5.228475 3.970324 6.283717 6.899240 20 H 5.725117 4.647375 5.228824 5.804198 6.493246 21 H 3.422797 2.287631 1.762919 4.746168 4.271558 22 H 2.168653 1.762932 2.341599 4.338446 2.453416 23 H 1.110999 3.082079 3.168034 2.436698 1.772511 24 H 2.200894 2.763297 4.685304 1.765726 2.467188 25 H 4.970415 4.809681 5.928552 4.047146 5.605478 26 H 6.525915 6.424204 6.088720 5.827055 7.476915 27 H 6.928054 6.027111 5.819397 6.933410 7.827030 28 H 4.688881 3.622813 3.142156 5.423740 5.599734 29 H 4.905168 5.177569 3.882529 4.726390 5.990781 30 H 3.066844 3.942560 2.352448 3.519744 4.145250 11 12 13 14 15 11 C 0.000000 12 C 1.545143 0.000000 13 C 2.427240 1.473501 0.000000 14 C 2.772491 2.636735 1.529070 0.000000 15 C 2.585105 3.106943 2.516193 1.522283 0.000000 16 C 1.538280 2.558980 2.771345 2.537319 1.539796 17 H 1.102648 2.188644 3.386041 3.868726 3.525416 18 H 2.192955 1.110662 2.146301 3.314995 4.021352 19 H 3.232173 4.005288 3.443074 2.165596 1.102805 20 H 2.165675 2.798932 3.070962 3.150905 2.170295 21 H 4.704383 4.502612 3.365043 2.723579 2.567179 22 H 6.939390 6.215250 4.936957 4.787791 5.209727 23 H 6.518515 5.446099 4.121080 4.324528 5.407979 24 H 4.958263 3.634822 2.991574 4.108338 4.865290 25 H 2.202632 1.104171 2.134682 3.430358 3.701170 26 H 1.111641 2.175707 2.802614 2.813372 2.829245 27 H 2.167306 3.505518 3.829418 3.396871 2.185583 28 H 3.424451 3.732548 2.992941 2.162372 1.117343 29 H 3.076489 3.116108 2.230590 1.104379 2.181913 30 H 4.905059 4.302451 2.863155 2.247848 3.506861 16 17 18 19 20 16 C 0.000000 17 H 2.175771 0.000000 18 H 3.506290 2.611218 0.000000 19 H 2.195242 4.107859 4.805423 0.000000 20 H 1.108094 2.511364 3.852957 2.980295 0.000000 21 H 3.719708 5.613839 5.445720 3.141036 3.628578 22 H 6.266536 7.838124 6.955743 5.818268 6.026640 23 H 6.390574 7.467918 5.821439 6.085546 6.402324 24 H 5.093313 5.590804 4.087724 5.900439 4.752987 25 H 2.971871 2.465407 1.765238 4.702193 2.787236 26 H 2.172131 1.772314 2.425174 3.166833 3.082952 27 H 1.108235 2.449678 4.335785 2.341341 1.763002 28 H 2.178665 4.271976 4.746158 1.762516 2.286167 29 H 3.106331 4.155109 3.504152 2.358847 3.945825 30 H 4.736832 5.989606 4.708160 3.893435 5.167555 21 22 23 24 25 21 H 0.000000 22 H 2.787826 0.000000 23 H 3.864873 2.519802 0.000000 24 H 4.051880 3.901284 3.092041 0.000000 25 H 4.723691 6.231794 5.633349 3.262339 0.000000 26 H 5.158017 7.421273 6.805676 5.636376 3.089433 27 H 4.467614 7.147119 7.409210 6.191211 3.914193 28 H 1.703285 4.464551 5.143925 4.675032 4.079126 29 H 3.643334 5.593250 4.856065 4.960932 4.094989 30 H 3.026098 3.746677 2.679745 4.087410 4.958358 26 27 28 29 30 26 H 0.000000 27 H 2.518104 0.000000 28 H 3.865813 2.788003 0.000000 29 H 2.692857 3.756866 3.025268 0.000000 30 H 4.863248 5.595735 3.639259 2.409770 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 -2.666768 -0.745774 -0.771472 2 6 0 -1.569880 -1.506953 -0.003904 3 6 0 -0.795788 -0.591471 0.934037 4 6 0 -0.668213 0.816341 0.359345 5 6 0 -1.826211 1.582670 -0.136055 6 6 0 -3.032524 0.617836 -0.161047 7 1 0 -2.335131 -0.589275 -1.816866 8 1 0 -1.990754 -2.355729 0.560890 9 1 0 -2.045055 2.459320 0.508139 10 1 0 -3.869794 1.067406 -0.721073 11 6 0 3.036562 0.605124 -0.165442 12 6 0 1.840576 1.582173 -0.115845 13 6 0 0.677723 0.816337 0.366314 14 6 0 0.795015 -0.597134 0.937623 15 6 0 1.558544 -1.510181 -0.011438 16 6 0 2.653561 -0.750737 -0.782902 17 1 0 3.873080 1.050338 -0.729229 18 1 0 2.070988 2.438213 0.553241 19 1 0 1.979510 -2.366325 0.541719 20 1 0 2.312237 -0.584405 -1.823913 21 1 0 -0.861886 -1.965494 -0.735743 22 1 0 -3.582403 -1.366077 -0.842792 23 1 0 -3.396456 0.465646 0.877562 24 1 0 -1.622106 1.993668 -1.141731 25 1 0 1.639914 2.023981 -1.107678 26 1 0 3.409167 0.440432 0.868863 27 1 0 3.564664 -1.375865 -0.868300 28 1 0 0.841379 -1.959385 -0.741060 29 1 0 1.203394 -0.650612 1.962328 30 1 0 -1.206326 -0.635219 1.960365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8595125 0.6869485 0.5733283 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 418.9702741364 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002991 -0.000124 0.000322 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.123760650192E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.003050327 -0.000418717 -0.002389845 2 6 0.003041599 -0.002871676 -0.000532431 3 6 0.003447249 -0.004703802 0.004416839 4 6 0.002885172 0.007615209 -0.001803279 5 6 -0.000061420 -0.001247541 0.003064469 6 6 -0.001477851 0.001080906 0.001400692 7 1 0.000539849 0.000141005 0.000049974 8 1 -0.001762636 0.000259564 0.000127105 9 1 0.000417420 -0.000977502 -0.000119757 10 1 0.000028182 0.000471314 -0.000461562 11 6 0.001441106 0.000891569 0.001928130 12 6 0.000551825 -0.001310209 0.003710468 13 6 -0.003538476 0.005986767 -0.001411903 14 6 -0.003808930 -0.003639418 0.002584878 15 6 -0.002891196 -0.003187169 -0.000668124 16 6 0.003075669 -0.000028384 -0.002534013 17 1 -0.000023968 0.000675399 -0.000589271 18 1 -0.000426887 -0.001037355 -0.000446714 19 1 0.001660067 0.000380350 0.000430924 20 1 -0.000449617 0.000275811 0.000138343 21 1 -0.001280874 0.000342218 0.000400690 22 1 0.001423489 -0.000061675 0.000962282 23 1 0.000010533 0.000542678 -0.001602981 24 1 -0.000019305 -0.000208815 -0.001404249 25 1 -0.000055232 -0.000273676 -0.001813697 26 1 0.000033232 0.000473778 -0.001809223 27 1 -0.001503253 -0.000238234 0.000931767 28 1 0.001480609 0.000377158 0.000491117 29 1 -0.000154069 0.000326452 -0.001325674 30 1 0.000468040 0.000363995 -0.001724955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007615209 RMS 0.001979513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005387774 RMS 0.000854249 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 22 23 DE= -1.43D-03 DEPred=-8.06D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.80D+00 DXNew= 4.1708D+00 5.4084D+00 Trust test= 1.78D+00 RLast= 1.80D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00033 0.00241 0.01298 0.01625 0.01803 Eigenvalues --- 0.02171 0.02264 0.02394 0.03363 0.03496 Eigenvalues --- 0.03905 0.04118 0.04223 0.05003 0.05142 Eigenvalues --- 0.05458 0.05627 0.05735 0.05944 0.06119 Eigenvalues --- 0.06125 0.06315 0.06601 0.06678 0.06709 Eigenvalues --- 0.06995 0.07103 0.07447 0.07875 0.08084 Eigenvalues --- 0.08341 0.09130 0.09154 0.09165 0.09180 Eigenvalues --- 0.09335 0.09442 0.09473 0.09489 0.09547 Eigenvalues --- 0.09951 0.09971 0.10709 0.12334 0.12674 Eigenvalues --- 0.12734 0.13284 0.18786 0.19038 0.19231 Eigenvalues --- 0.19489 0.21499 0.29754 0.32559 0.34318 Eigenvalues --- 0.36488 0.37048 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37237 0.37290 0.37387 Eigenvalues --- 0.37468 0.37996 0.39207 0.41270 0.41944 Eigenvalues --- 0.42153 0.43850 0.45219 0.45988 0.46467 Eigenvalues --- 0.46511 0.46562 0.53069 0.67471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.19483541D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.78517 0.00000 0.00199 0.00250 0.21033 Iteration 1 RMS(Cart)= 0.13673086 RMS(Int)= 0.01002519 Iteration 2 RMS(Cart)= 0.01198415 RMS(Int)= 0.00181934 Iteration 3 RMS(Cart)= 0.00007658 RMS(Int)= 0.00181761 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00181761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91025 0.00235 0.00242 0.00109 0.00512 2.91537 R2 2.90664 0.00157 0.00269 -0.00083 0.00449 2.91113 R3 2.09353 0.00014 -0.00082 0.00646 0.00564 2.09917 R4 2.09432 -0.00119 -0.00022 -0.00622 -0.00645 2.08787 R5 2.87652 0.00226 -0.00060 -0.00228 -0.00280 2.87372 R6 2.08432 0.00054 0.00057 0.00691 0.00748 2.09179 R7 2.11033 -0.00123 -0.00351 -0.00190 -0.00541 2.10492 R8 2.88360 0.00539 0.00564 0.01085 0.01626 2.89986 R9 3.00621 -0.00192 -0.00617 0.00352 -0.00081 3.00540 R10 2.09052 -0.00178 -0.00236 -0.00312 -0.00549 2.08504 R11 2.78608 -0.00077 -0.00171 -0.00094 -0.00534 2.78074 R12 2.54348 -0.00270 -0.00112 -0.00152 -0.00449 2.53899 R13 2.91944 0.00020 -0.00083 0.00385 0.00132 2.92076 R14 2.09699 -0.00095 -0.00087 -0.00330 -0.00417 2.09282 R15 2.08895 0.00122 0.00264 0.00177 0.00441 2.09336 R16 2.08450 0.00040 0.00147 0.00485 0.00631 2.09081 R17 2.09948 -0.00156 -0.00137 -0.00842 -0.00979 2.08969 R18 2.91990 -0.00003 -0.00096 0.00392 0.00135 2.92124 R19 2.90693 0.00131 0.00258 -0.00086 0.00417 2.91110 R20 2.08370 0.00055 0.00162 0.00537 0.00700 2.09070 R21 2.10070 -0.00174 -0.00167 -0.00900 -0.01067 2.09003 R22 2.78451 -0.00041 -0.00129 -0.00098 -0.00485 2.77967 R23 2.09885 -0.00116 -0.00137 -0.00370 -0.00507 2.09378 R24 2.08658 0.00157 0.00320 0.00283 0.00602 2.09260 R25 2.88952 0.00468 0.00412 0.00667 0.01062 2.90014 R26 2.87670 0.00235 -0.00058 -0.00227 -0.00270 2.87399 R27 2.08697 -0.00130 -0.00152 -0.00167 -0.00319 2.08378 R28 2.90979 0.00236 0.00261 0.00115 0.00530 2.91509 R29 2.08400 0.00058 0.00064 0.00710 0.00773 2.09173 R30 2.11147 -0.00141 -0.00380 -0.00280 -0.00660 2.10487 R31 2.09399 0.00003 -0.00093 0.00588 0.00495 2.09895 R32 2.09426 -0.00115 -0.00023 -0.00589 -0.00612 2.08814 A1 1.99297 0.00044 0.00871 -0.01507 0.00278 1.99575 A2 1.90384 -0.00052 -0.00207 -0.00525 -0.01022 1.89362 A3 1.92185 -0.00063 -0.00617 0.00408 -0.00469 1.91715 A4 1.89699 0.00004 0.00248 -0.00758 -0.00645 1.89054 A5 1.90210 0.00024 -0.00538 0.02457 0.01487 1.91698 A6 1.83969 0.00043 0.00195 0.00020 0.00354 1.84323 A7 1.95202 -0.00019 -0.00593 -0.00759 -0.00587 1.94615 A8 1.94313 -0.00067 -0.00441 -0.00972 -0.01798 1.92515 A9 1.90485 -0.00044 0.00091 0.00417 0.00417 1.90902 A10 1.91914 0.00063 0.00489 -0.00157 0.00223 1.92137 A11 1.90535 0.00043 0.00183 0.01864 0.01677 1.92212 A12 1.83539 0.00027 0.00324 -0.00285 0.00160 1.83699 A13 1.94477 -0.00026 -0.01242 0.02198 0.01085 1.95562 A14 2.10340 0.00058 0.00376 0.01538 0.01925 2.12265 A15 1.93816 -0.00020 0.00159 -0.00077 0.00050 1.93866 A16 1.49124 0.00001 0.00085 -0.00150 -0.00127 1.48997 A17 2.00085 -0.00020 0.00215 -0.02742 -0.02531 1.97553 A18 1.94859 0.00008 0.00290 -0.00990 -0.00744 1.94115 A19 2.14174 -0.00096 -0.00253 0.00985 0.00833 2.15007 A20 1.65254 -0.00028 -0.00142 0.00002 -0.00076 1.65178 A21 2.47701 0.00123 0.00116 -0.00307 -0.00342 2.47359 A22 1.86933 0.00187 0.00988 0.00203 0.01161 1.88093 A23 1.95030 -0.00057 -0.00019 -0.00794 -0.00950 1.94081 A24 1.93256 -0.00065 -0.00489 0.00526 0.00191 1.93448 A25 1.92706 -0.00047 -0.00170 0.00599 0.00583 1.93289 A26 1.94084 -0.00087 -0.00478 -0.00698 -0.01306 1.92778 A27 1.84505 0.00060 0.00119 0.00146 0.00264 1.84769 A28 1.95456 -0.00029 0.01485 -0.02410 -0.00483 1.94973 A29 1.91806 0.00035 -0.00408 0.00453 -0.00240 1.91566 A30 1.90441 0.00016 -0.00242 0.01489 0.01262 1.91703 A31 1.92449 -0.00001 -0.00545 -0.00024 -0.00675 1.91773 A32 1.90309 -0.00008 -0.00264 0.01127 0.00709 1.91018 A33 1.85647 -0.00011 -0.00131 -0.00504 -0.00554 1.85094 A34 1.95791 -0.00040 0.01360 -0.02193 -0.00443 1.95348 A35 1.92656 -0.00003 -0.00581 -0.00314 -0.01002 1.91654 A36 1.89997 -0.00002 -0.00182 0.01247 0.00938 1.90935 A37 1.91722 0.00039 -0.00374 0.00310 -0.00326 1.91396 A38 1.90323 0.00019 -0.00204 0.01530 0.01342 1.91665 A39 1.85591 -0.00011 -0.00113 -0.00444 -0.00484 1.85107 A40 1.86785 0.00213 0.00990 0.00401 0.01371 1.88156 A41 1.92424 -0.00054 -0.00094 0.00520 0.00583 1.93007 A42 1.94426 -0.00096 -0.00553 -0.00789 -0.01480 1.92947 A43 1.94677 -0.00060 0.00077 -0.00756 -0.00804 1.93873 A44 1.93743 -0.00078 -0.00602 0.00486 0.00021 1.93764 A45 1.84464 0.00065 0.00134 0.00113 0.00246 1.84710 A46 2.47749 0.00093 0.00107 -0.00006 -0.00054 2.47695 A47 1.64952 0.00027 -0.00059 0.00124 0.00129 1.65081 A48 2.14381 -0.00123 -0.00315 0.00557 0.00343 2.14725 A49 1.48987 0.00000 0.00116 0.00024 0.00074 1.49061 A50 2.09705 0.00071 0.00513 0.01261 0.01783 2.11488 A51 1.95200 0.00005 0.00218 -0.00938 -0.00755 1.94445 A52 1.93904 -0.00015 -0.01094 0.02446 0.01482 1.95386 A53 2.00403 -0.00017 0.00143 -0.02401 -0.02261 1.98141 A54 1.94331 -0.00037 0.00032 -0.00408 -0.00409 1.93921 A55 1.95328 -0.00012 -0.00603 -0.00888 -0.00745 1.94583 A56 1.92238 0.00054 0.00398 -0.00316 -0.00040 1.92197 A57 1.90319 0.00040 0.00231 0.02128 0.02014 1.92333 A58 1.94200 -0.00064 -0.00407 -0.00860 -0.01644 1.92557 A59 1.90453 -0.00044 0.00087 0.00398 0.00392 1.90845 A60 1.83427 0.00030 0.00351 -0.00337 0.00132 1.83559 A61 1.99399 0.00036 0.00829 -0.01437 0.00250 1.99650 A62 1.89809 0.00008 0.00219 -0.00825 -0.00741 1.89068 A63 1.90014 0.00024 -0.00482 0.02414 0.01537 1.91551 A64 1.90251 -0.00048 -0.00174 -0.00375 -0.00810 1.89441 A65 1.92308 -0.00062 -0.00638 0.00253 -0.00640 1.91669 A66 1.83953 0.00042 0.00202 0.00064 0.00397 1.84350 D1 -0.29859 -0.00009 0.14595 -0.33150 -0.18832 -0.48691 D2 1.85617 0.00010 0.14490 -0.34630 -0.20259 1.65358 D3 -2.40871 -0.00022 0.14684 -0.35283 -0.20842 -2.61713 D4 1.82738 -0.00012 0.15378 -0.35554 -0.20226 1.62512 D5 -2.30104 0.00007 0.15273 -0.37033 -0.21654 -2.51758 D6 -0.28273 -0.00025 0.15467 -0.37686 -0.22237 -0.50510 D7 -2.44488 -0.00025 0.15164 -0.35602 -0.20633 -2.65121 D8 -0.29012 -0.00006 0.15059 -0.37081 -0.22060 -0.51072 D9 1.72819 -0.00037 0.15254 -0.37734 -0.22643 1.50176 D10 1.06618 -0.00037 -0.11445 0.16061 0.04665 1.11283 D11 -3.07175 -0.00033 -0.11414 0.14686 0.03304 -3.03871 D12 -1.04244 -0.00019 -0.11926 0.15191 0.03225 -1.01018 D13 -1.06356 -0.00003 -0.11988 0.18326 0.06266 -1.00090 D14 1.08170 0.00001 -0.11958 0.16950 0.04904 1.13075 D15 3.11102 0.00015 -0.12470 0.17455 0.04826 -3.12391 D16 -3.06004 -0.00068 -0.12062 0.17409 0.05407 -3.00596 D17 -0.91478 -0.00065 -0.12031 0.16033 0.04046 -0.87432 D18 1.11454 -0.00050 -0.12543 0.16538 0.03968 1.15421 D19 -0.58561 0.00056 -0.09014 0.26075 0.16916 -0.41645 D20 -2.28902 0.00044 -0.08477 0.24112 0.15417 -2.13485 D21 1.66792 -0.00009 -0.09579 0.24106 0.14426 1.81218 D22 -2.75385 0.00109 -0.08377 0.27986 0.19475 -2.55910 D23 1.82593 0.00098 -0.07840 0.26022 0.17976 2.00569 D24 -0.50032 0.00045 -0.08942 0.26017 0.16985 -0.33047 D25 1.52421 0.00018 -0.09159 0.27367 0.18198 1.70619 D26 -0.17919 0.00006 -0.08622 0.25404 0.16699 -0.01220 D27 -2.50544 -0.00047 -0.09724 0.25398 0.15708 -2.34836 D28 0.89276 -0.00057 -0.01409 0.01652 0.00253 0.89530 D29 -2.11695 -0.00062 -0.00190 -0.02027 -0.02229 -2.13924 D30 3.00565 0.00002 -0.01134 0.03572 0.02458 3.03023 D31 -0.00407 -0.00003 0.00085 -0.00107 -0.00025 -0.00431 D32 -1.32715 0.00010 -0.00750 0.02143 0.01363 -1.31352 D33 1.94633 0.00005 0.00469 -0.01536 -0.01120 1.93513 D34 1.96246 -0.00019 -0.01430 0.02814 0.01537 1.97782 D35 0.01205 -0.00012 -0.00288 -0.00232 -0.00525 0.00680 D36 -2.31511 -0.00037 -0.01204 0.00136 -0.00943 -2.32454 D37 0.00358 0.00002 -0.00075 0.00093 0.00020 0.00377 D38 -1.94683 0.00009 0.01067 -0.02954 -0.02042 -1.96725 D39 2.00919 -0.00016 0.00151 -0.02585 -0.02460 1.98460 D40 -1.99883 0.00022 -0.00373 0.03209 0.02862 -1.97021 D41 2.33395 0.00029 0.00769 0.00162 0.00800 2.34195 D42 0.00679 0.00004 -0.00147 0.00531 0.00383 0.01061 D43 -0.15671 0.00013 0.04730 -0.18237 -0.13732 -0.29402 D44 1.95581 0.00043 0.05170 -0.17843 -0.12833 1.82748 D45 -2.27556 0.00039 0.04995 -0.17824 -0.12981 -2.40538 D46 2.77075 -0.00013 0.02666 -0.12121 -0.09598 2.67477 D47 -1.39992 0.00017 0.03106 -0.11727 -0.08699 -1.48691 D48 0.65190 0.00013 0.02930 -0.11708 -0.08848 0.56342 D49 2.96207 -0.00032 -0.01774 0.05155 0.03463 2.99670 D50 0.00423 0.00002 -0.00089 0.00111 0.00024 0.00447 D51 0.00085 0.00000 -0.00009 -0.00088 -0.00087 -0.00002 D52 -2.95699 0.00035 0.01677 -0.05133 -0.03527 -2.99226 D53 -0.78910 0.00040 0.00910 0.11587 0.12224 -0.66686 D54 -2.93072 0.00017 0.00801 0.12704 0.13340 -2.79732 D55 1.32028 0.00036 0.01401 0.12668 0.13982 1.46010 D56 -2.91625 0.00020 0.00399 0.12072 0.12298 -2.79328 D57 1.22531 -0.00004 0.00291 0.13190 0.13414 1.35945 D58 -0.80688 0.00016 0.00891 0.13154 0.14056 -0.66632 D59 1.32453 0.00028 0.00643 0.11947 0.12415 1.44868 D60 -0.81709 0.00005 0.00535 0.13065 0.13531 -0.68178 D61 -2.84928 0.00024 0.01135 0.13029 0.14173 -2.70755 D62 0.77312 -0.00036 -0.00371 -0.12458 -0.12585 0.64727 D63 2.89338 -0.00008 0.00303 -0.12824 -0.12358 2.76980 D64 -1.34757 -0.00019 0.00077 -0.12842 -0.12600 -1.47357 D65 2.91751 -0.00016 -0.00333 -0.13834 -0.14024 2.77727 D66 -1.24541 0.00012 0.00341 -0.14200 -0.13797 -1.38338 D67 0.79682 0.00000 0.00116 -0.14218 -0.14038 0.65643 D68 -1.33482 -0.00033 -0.00885 -0.13819 -0.14632 -1.48114 D69 0.78545 -0.00004 -0.00211 -0.14186 -0.14405 0.64140 D70 2.82768 -0.00016 -0.00437 -0.14204 -0.14647 2.68121 D71 -1.06416 0.00040 0.11088 -0.15207 -0.04188 -1.10604 D72 1.06537 0.00009 0.11623 -0.17285 -0.05608 1.00929 D73 3.06122 0.00076 0.11719 -0.16372 -0.04724 3.01397 D74 3.06937 0.00044 0.11165 -0.13497 -0.02371 3.04566 D75 -1.08428 0.00013 0.11701 -0.15575 -0.03791 -1.12219 D76 0.91157 0.00080 0.11797 -0.14662 -0.02907 0.88250 D77 1.04189 0.00025 0.11617 -0.14012 -0.02371 1.01817 D78 -3.11176 -0.00006 0.12152 -0.16090 -0.03792 3.13351 D79 -1.11592 0.00061 0.12248 -0.15177 -0.02908 -1.14499 D80 -2.74389 0.00005 -0.03297 0.12988 0.09847 -2.64543 D81 0.17918 -0.00018 -0.05255 0.18938 0.13913 0.31831 D82 1.43331 -0.00030 -0.03889 0.12539 0.08730 1.52061 D83 -1.92680 -0.00053 -0.05848 0.18490 0.12797 -1.79884 D84 -0.61890 -0.00023 -0.03719 0.12568 0.08922 -0.52968 D85 2.30418 -0.00046 -0.05678 0.18518 0.12988 2.43406 D86 -0.00406 -0.00003 0.00085 -0.00107 -0.00025 -0.00431 D87 2.10060 0.00072 0.00540 0.01592 0.02153 2.12214 D88 -1.95789 -0.00007 -0.00227 0.01157 0.00979 -1.94811 D89 -3.01121 -0.00005 0.01242 -0.03729 -0.02500 -3.03621 D90 -0.90656 0.00070 0.01697 -0.02030 -0.00321 -0.90977 D91 1.31813 -0.00009 0.00930 -0.02465 -0.01496 1.30317 D92 2.27731 -0.00029 0.08649 -0.23700 -0.14830 2.12901 D93 -1.83582 -0.00081 0.07983 -0.25687 -0.17498 -2.01079 D94 0.16853 0.00008 0.08773 -0.25064 -0.16207 0.00646 D95 0.58227 -0.00053 0.08988 -0.25861 -0.16740 0.41487 D96 2.75233 -0.00104 0.08321 -0.27848 -0.19408 2.55825 D97 -1.52651 -0.00016 0.09111 -0.27225 -0.18117 -1.70768 D98 -1.67508 0.00013 0.09632 -0.24294 -0.14562 -1.82070 D99 0.49498 -0.00039 0.08966 -0.26281 -0.17230 0.32268 D100 2.49933 0.00050 0.09756 -0.25658 -0.15940 2.33993 D101 0.30324 0.00024 -0.14431 0.32938 0.18748 0.49072 D102 -1.82387 0.00024 -0.15172 0.35270 0.20131 -1.62256 D103 2.44864 0.00034 -0.14974 0.35266 0.20461 2.65325 D104 -1.85583 0.00011 -0.14225 0.34644 0.20522 -1.65061 D105 2.30024 0.00011 -0.14966 0.36976 0.21906 2.51930 D106 0.28957 0.00021 -0.14768 0.36971 0.22235 0.51193 D107 2.41124 0.00037 -0.14469 0.35307 0.21063 2.62187 D108 0.28413 0.00037 -0.15210 0.37639 0.22447 0.50860 D109 -1.72654 0.00047 -0.15011 0.37634 0.22776 -1.49878 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.599171 0.001800 NO RMS Displacement 0.136867 0.001200 NO Predicted change in Energy=-1.004952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.633491 -0.290400 -0.770350 2 6 0 -2.693129 -1.040214 0.195864 3 6 0 -1.922248 -0.076065 1.083957 4 6 0 -1.801514 1.317422 0.452742 5 6 0 -2.954994 2.069225 -0.066486 6 6 0 -4.123310 1.073927 -0.248971 7 1 0 -3.095874 -0.125540 -1.728335 8 1 0 -3.269423 -1.751871 0.817736 9 1 0 -3.241465 2.888599 0.621309 10 1 0 -4.870592 1.495039 -0.947810 11 6 0 1.887205 1.135441 -0.151968 12 6 0 0.700433 2.111493 0.017045 13 6 0 -0.458374 1.334265 0.482598 14 6 0 -0.332217 -0.059189 1.113187 15 6 0 0.481227 -1.005174 0.243468 16 6 0 1.433460 -0.233571 -0.693278 17 1 0 2.639633 1.574570 -0.833898 18 1 0 0.956179 2.914964 0.735829 19 1 0 1.053032 -1.709105 0.878086 20 1 0 0.919384 -0.072165 -1.664545 21 1 0 -1.985954 -1.669809 -0.390848 22 1 0 -4.499643 -0.928662 -1.021553 23 1 0 -4.647591 0.940838 0.715522 24 1 0 -2.706781 2.555702 -1.030256 25 1 0 0.477675 2.622012 -0.940030 26 1 0 2.396077 1.003901 0.821155 27 1 0 2.317239 -0.855423 -0.924043 28 1 0 -0.196244 -1.646130 -0.365524 29 1 0 0.051186 -0.041452 2.146922 30 1 0 -2.340672 -0.055897 2.104695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542747 0.000000 3 C 2.532340 1.520708 0.000000 4 C 2.727120 2.533656 1.534541 0.000000 5 C 2.554137 3.131455 2.644306 1.471503 0.000000 6 C 1.540503 2.590924 2.818484 2.437709 1.545601 7 H 1.110831 2.168265 3.047759 2.917980 2.756554 8 H 2.188711 1.106930 2.166582 3.421774 3.934652 9 H 3.492340 3.989642 3.277744 2.137866 1.107475 10 H 2.179382 3.532257 3.910137 3.378214 2.185392 11 C 5.735285 5.082708 4.184159 3.742384 4.932155 12 C 5.017168 4.634813 3.578011 2.660849 3.656625 13 C 3.780316 3.273301 2.119809 1.343578 2.659845 14 C 3.807831 2.716210 1.590389 2.118981 3.577811 15 C 4.297631 3.174907 2.710417 3.263305 4.621214 16 C 5.067856 4.297672 3.800546 3.766165 4.995425 17 H 6.544787 6.027923 5.216658 4.630913 5.668638 18 H 5.797241 5.408553 4.165668 3.199555 4.081208 19 H 5.166581 3.866079 3.400220 4.182011 5.588584 20 H 4.644984 4.177139 3.953372 3.717142 4.706395 21 H 2.182010 1.113875 2.172356 3.109536 3.876162 22 H 1.104854 2.181293 3.435559 3.807669 3.505057 23 H 2.179945 2.830995 2.932120 2.882885 2.179376 24 H 3.004437 3.799232 3.465774 2.133571 1.107756 25 H 5.041093 4.975556 4.139538 2.972620 3.584951 26 H 6.368971 5.519911 4.459072 4.225376 5.527819 27 H 5.979470 5.137327 4.755283 4.856019 6.089780 28 H 3.717062 2.629967 2.746851 3.468298 4.637240 29 H 4.706304 3.512182 2.241771 2.854696 4.288503 30 H 3.161053 2.176406 1.103354 2.214869 3.099606 6 7 8 9 10 6 C 0.000000 7 H 2.163993 0.000000 8 H 3.138808 3.026144 0.000000 9 H 2.197287 3.824534 4.644709 0.000000 10 H 1.106409 2.526880 4.027818 2.656727 0.000000 11 C 6.011612 5.376438 5.988965 5.474922 6.813992 12 C 4.941235 4.739474 5.597002 4.062953 5.687466 13 C 3.746295 3.738404 4.187905 3.190735 4.641076 14 C 4.184711 3.964397 3.402887 4.170745 5.221128 15 C 5.076113 4.178207 3.867133 5.400247 6.025959 16 C 5.725788 4.647352 5.167737 5.773302 6.541709 17 H 6.806628 6.048672 6.979258 6.199324 7.511510 18 H 5.491854 5.633463 6.296171 4.199289 6.229132 19 H 5.984149 5.149226 4.323087 6.296628 6.977804 20 H 5.361542 4.016119 5.150653 5.594990 6.040998 21 H 3.480877 2.324986 1.764851 4.835272 4.318287 22 H 2.179191 1.764968 2.360953 4.342061 2.453033 23 H 1.105816 3.085033 3.026627 2.404130 1.767354 24 H 2.193768 2.797815 4.720892 1.767591 2.411199 25 H 4.903386 4.576104 6.021738 4.042382 5.465719 26 H 6.607003 6.159308 6.300173 5.947597 7.494994 27 H 6.757129 5.520997 5.920152 6.877864 7.562417 28 H 4.778508 3.546449 3.294801 5.550764 5.661760 29 H 4.940728 4.992863 3.964683 4.664145 6.013491 30 H 3.161335 3.907339 2.322750 3.417882 4.257191 11 12 13 14 15 11 C 0.000000 12 C 1.545856 0.000000 13 C 2.438020 1.470937 0.000000 14 C 2.820211 2.641922 1.534689 0.000000 15 C 2.591404 3.132559 2.532392 1.520852 0.000000 16 C 1.540485 2.557579 2.723936 2.532063 1.542599 17 H 1.106350 2.184694 3.374693 3.910525 3.531927 18 H 2.195836 1.107981 2.136281 3.263120 3.979382 19 H 3.138200 3.932262 3.420944 2.167121 1.106897 20 H 2.163997 2.764787 2.913157 3.046714 2.168640 21 H 4.788304 4.656318 3.481504 2.755189 2.632695 22 H 6.768200 6.112448 4.869823 4.762409 5.139573 23 H 6.594996 5.519027 4.214093 4.447543 5.505867 24 H 4.888071 3.592112 2.972536 4.131653 4.946272 25 H 2.194928 1.107359 2.135029 3.472817 3.815384 26 H 1.105994 2.179120 2.893381 2.942624 2.834917 27 H 2.178203 3.507463 3.804918 3.435682 2.180928 28 H 3.481882 3.882025 3.109787 2.173351 1.113851 29 H 3.168744 3.097268 2.218609 1.102689 2.176426 30 H 4.938295 4.278338 2.847244 2.239864 3.511184 16 17 18 19 20 16 C 0.000000 17 H 2.178073 0.000000 18 H 3.490475 2.663590 0.000000 19 H 2.188861 4.028737 4.627271 0.000000 20 H 1.110715 2.522097 3.832244 3.026947 0.000000 21 H 3.721107 5.667305 5.562886 3.293505 3.551867 22 H 5.982695 7.567738 6.901294 5.920297 5.523846 23 H 6.351625 7.477029 5.941366 6.288539 6.138575 24 H 5.003518 5.439239 4.082328 5.997211 4.522950 25 H 3.021385 2.404675 1.767283 4.732352 2.824645 26 H 2.179788 1.767536 2.394316 3.027774 3.085004 27 H 1.104997 2.452943 4.338603 2.361072 1.765174 28 H 2.181440 4.316768 4.831629 1.763865 2.325822 29 H 3.164542 4.265780 3.398617 2.322651 3.909219 30 H 4.701521 6.008094 4.644248 3.969244 4.983513 21 22 23 24 25 21 H 0.000000 22 H 2.695500 0.000000 23 H 3.888939 2.556237 0.000000 24 H 4.333979 3.918574 3.069572 0.000000 25 H 4.979036 6.114543 5.642300 3.186424 0.000000 26 H 5.274455 7.394683 7.044743 5.645793 3.065995 27 H 4.411915 6.817973 7.377234 6.073536 3.934057 28 H 1.790046 4.411846 5.260756 4.939641 4.359044 29 H 3.638924 5.615730 5.009223 4.944295 4.099416 30 H 2.993038 3.898243 2.871438 4.096633 4.938079 26 27 28 29 30 26 H 0.000000 27 H 2.551278 0.000000 28 H 3.892429 2.693466 0.000000 29 H 2.889453 3.902354 2.991421 0.000000 30 H 5.020701 5.613255 3.637224 2.392275 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 -2.540278 -0.721864 -0.861231 2 6 0 -1.592676 -1.526911 0.052014 3 6 0 -0.795047 -0.614409 0.970535 4 6 0 -0.668235 0.805780 0.403263 5 6 0 -1.821229 1.594194 -0.059695 6 6 0 -3.004496 0.621877 -0.267925 7 1 0 -2.017189 -0.518206 -1.819796 8 1 0 -2.166829 -2.260471 0.649954 9 1 0 -2.085907 2.383486 0.670691 10 1 0 -3.758471 1.083841 -0.932945 11 6 0 3.007103 0.610702 -0.274434 12 6 0 1.835337 1.591094 -0.038921 13 6 0 0.675325 0.805991 0.410123 14 6 0 0.795339 -0.616931 0.972405 15 6 0 1.582222 -1.530093 0.045075 16 6 0 2.527566 -0.726097 -0.871182 17 1 0 3.753015 1.072886 -0.948238 18 1 0 2.113093 2.356906 0.712083 19 1 0 2.156225 -2.269536 0.635807 20 1 0 1.998924 -0.513356 -1.824579 21 1 0 -0.903350 -2.136167 -0.575962 22 1 0 -3.418292 -1.337750 -1.126708 23 1 0 -3.513756 0.449495 0.698392 24 1 0 -1.583674 2.122641 -1.003853 25 1 0 1.602431 2.148573 -0.966937 26 1 0 3.530936 0.427764 0.682309 27 1 0 3.399648 -1.346368 -1.146417 28 1 0 0.886687 -2.133971 -0.581204 29 1 0 1.196581 -0.652200 1.998896 30 1 0 -1.195649 -0.637559 1.998335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7916413 0.7004192 0.5865248 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 419.2002684882 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005553 -0.000043 -0.000094 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.113526344477E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.000455463 0.000550738 -0.003246125 2 6 -0.000018065 -0.002563959 0.000009625 3 6 0.004057730 0.000538715 0.001265294 4 6 0.001842934 0.002863932 0.001148797 5 6 -0.000299068 -0.001447160 -0.000701747 6 6 -0.001331851 -0.000024461 -0.000561205 7 1 -0.000377020 0.000003839 0.000624825 8 1 -0.000024986 0.001183222 -0.000298527 9 1 -0.000481141 -0.000068942 0.000207891 10 1 0.000856543 -0.000345203 0.000344766 11 6 0.001434295 0.000024920 -0.000451006 12 6 0.000558524 -0.001153804 -0.000650857 13 6 -0.001914237 0.002040368 0.001127721 14 6 -0.004660811 -0.000525769 0.000702526 15 6 0.000491589 -0.002521334 -0.000081725 16 6 -0.000235342 0.000612428 -0.003190126 17 1 -0.000744101 -0.000303727 0.000330645 18 1 0.000390258 -0.000033418 0.000102668 19 1 0.000061673 0.001251947 -0.000234825 20 1 0.000279592 0.000018752 0.000654235 21 1 -0.000669591 0.001188136 0.000397562 22 1 -0.000159300 0.000064332 0.001155415 23 1 0.000255103 -0.000616642 0.000233349 24 1 0.000364048 0.000039132 -0.000369505 25 1 -0.000420466 -0.000093671 -0.000481678 26 1 -0.000317463 -0.000659879 0.000155061 27 1 0.000087525 0.000041359 0.001088911 28 1 0.000536754 0.001247364 0.000440563 29 1 0.000279948 -0.000514000 0.000174003 30 1 -0.000298538 -0.000797214 0.000103469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660811 RMS 0.001167112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065286 RMS 0.000478011 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 23 24 DE= -1.02D-03 DEPred=-1.00D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D+00 DXNew= 5.0454D+00 4.0748D+00 Trust test= 1.02D+00 RLast= 1.36D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00059 0.00244 0.01111 0.01614 0.01815 Eigenvalues --- 0.02160 0.02376 0.02554 0.03346 0.03506 Eigenvalues --- 0.03903 0.04100 0.04116 0.05010 0.05210 Eigenvalues --- 0.05466 0.05544 0.05779 0.05908 0.06118 Eigenvalues --- 0.06127 0.06266 0.06424 0.06561 0.06694 Eigenvalues --- 0.06943 0.07067 0.07631 0.08029 0.08129 Eigenvalues --- 0.08351 0.09042 0.09102 0.09111 0.09194 Eigenvalues --- 0.09395 0.09469 0.09484 0.09528 0.09595 Eigenvalues --- 0.09813 0.09895 0.10660 0.12372 0.12675 Eigenvalues --- 0.12721 0.13264 0.18236 0.18857 0.19478 Eigenvalues --- 0.19865 0.21873 0.30002 0.32592 0.34252 Eigenvalues --- 0.35594 0.36825 0.37175 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37232 0.37251 0.37282 Eigenvalues --- 0.37551 0.38249 0.38833 0.41373 0.41815 Eigenvalues --- 0.42116 0.42757 0.45262 0.45553 0.46463 Eigenvalues --- 0.46501 0.46535 0.52256 0.67575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.21857906D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63419 0.29115 -0.47760 1.26955 -0.71729 Iteration 1 RMS(Cart)= 0.08166924 RMS(Int)= 0.00476878 Iteration 2 RMS(Cart)= 0.00479849 RMS(Int)= 0.00303730 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00303729 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00303729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91537 0.00028 -0.00075 0.00153 0.00288 2.91825 R2 2.91113 -0.00059 0.00108 -0.00179 -0.00007 2.91105 R3 2.09917 -0.00072 -0.00346 -0.00049 -0.00395 2.09522 R4 2.08787 -0.00017 0.00293 -0.00182 0.00111 2.08898 R5 2.87372 0.00100 0.00089 0.00339 0.00573 2.87945 R6 2.09179 -0.00092 -0.00329 0.00021 -0.00308 2.08872 R7 2.10492 -0.00131 0.00014 -0.00397 -0.00383 2.10109 R8 2.89986 0.00117 -0.00398 0.00663 0.00224 2.90210 R9 3.00540 -0.00307 -0.00404 -0.00598 -0.00869 2.99671 R10 2.08504 0.00019 0.00135 -0.00271 -0.00136 2.08368 R11 2.78074 0.00037 0.00022 0.00100 -0.00101 2.77973 R12 2.53899 -0.00112 0.00053 -0.00030 -0.00110 2.53790 R13 2.92076 0.00041 -0.00095 -0.00057 -0.00327 2.91749 R14 2.09282 0.00020 0.00140 -0.00145 -0.00005 2.09278 R15 2.09336 0.00042 0.00033 0.00207 0.00239 2.09575 R16 2.09081 -0.00093 -0.00226 -0.00079 -0.00305 2.08776 R17 2.08969 0.00016 0.00369 -0.00174 0.00195 2.09164 R18 2.92124 0.00045 -0.00111 -0.00052 -0.00343 2.91781 R19 2.91110 -0.00059 0.00107 -0.00202 -0.00048 2.91062 R20 2.09070 -0.00083 -0.00244 -0.00052 -0.00296 2.08774 R21 2.09003 0.00007 0.00386 -0.00203 0.00182 2.09185 R22 2.77967 0.00062 0.00037 0.00165 -0.00009 2.77958 R23 2.09378 0.00013 0.00144 -0.00174 -0.00029 2.09349 R24 2.09260 0.00046 0.00003 0.00241 0.00244 2.09505 R25 2.90014 0.00106 -0.00257 0.00549 0.00265 2.90279 R26 2.87399 0.00112 0.00111 0.00334 0.00598 2.87997 R27 2.08378 0.00025 0.00084 -0.00215 -0.00132 2.08246 R28 2.91509 0.00037 -0.00076 0.00159 0.00282 2.91791 R29 2.09173 -0.00090 -0.00337 0.00019 -0.00318 2.08855 R30 2.10487 -0.00129 0.00053 -0.00416 -0.00363 2.10124 R31 2.09895 -0.00070 -0.00322 -0.00058 -0.00380 2.09515 R32 2.08814 -0.00018 0.00274 -0.00177 0.00098 2.08912 A1 1.99575 -0.00071 0.01132 -0.01198 0.01392 2.00968 A2 1.89362 0.00033 0.00064 0.00314 0.00015 1.89377 A3 1.91715 -0.00001 -0.00526 -0.00103 -0.01137 1.90578 A4 1.89054 0.00031 0.00305 0.00391 0.00324 1.89378 A5 1.91698 -0.00005 -0.01178 0.00268 -0.01414 1.90284 A6 1.84323 0.00021 0.00139 0.00469 0.00826 1.85148 A7 1.94615 0.00072 0.00123 -0.00135 0.01602 1.96216 A8 1.92515 -0.00041 0.00192 -0.00504 -0.00834 1.91681 A9 1.90902 -0.00032 -0.00122 -0.00069 -0.00644 1.90257 A10 1.92137 -0.00025 0.00130 0.00000 -0.00327 1.91810 A11 1.92212 -0.00024 -0.00626 0.00317 -0.00830 1.91382 A12 1.83699 0.00048 0.00307 0.00421 0.00976 1.84675 A13 1.95562 -0.00035 -0.01171 0.00036 -0.00636 1.94926 A14 2.12265 -0.00018 -0.00718 -0.00027 -0.01027 2.11238 A15 1.93866 -0.00020 -0.00036 -0.00120 -0.00178 1.93688 A16 1.48997 0.00039 0.00115 0.00103 0.00172 1.49169 A17 1.97553 0.00035 0.01406 -0.00114 0.01080 1.98634 A18 1.94115 0.00016 0.00567 0.00158 0.00793 1.94908 A19 2.15007 -0.00090 -0.00295 -0.00170 -0.00119 2.14888 A20 1.65178 -0.00043 -0.00067 -0.00146 -0.00162 1.65016 A21 2.47359 0.00128 -0.00119 0.00120 -0.00319 2.47040 A22 1.88093 0.00062 0.00863 -0.00047 0.01264 1.89357 A23 1.94081 -0.00023 0.00137 0.00230 0.00072 1.94153 A24 1.93448 -0.00011 -0.00558 -0.00227 -0.00768 1.92679 A25 1.93289 -0.00012 -0.00572 0.00093 -0.00549 1.92740 A26 1.92778 -0.00043 0.00081 -0.00279 -0.00382 1.92395 A27 1.84769 0.00024 0.00015 0.00227 0.00306 1.85076 A28 1.94973 0.00022 0.02017 -0.01141 0.01469 1.96442 A29 1.91566 -0.00031 -0.00320 0.00243 -0.00386 1.91179 A30 1.91703 -0.00019 -0.00955 0.00199 -0.00802 1.90900 A31 1.91773 0.00001 -0.00315 0.00247 -0.00275 1.91499 A32 1.91018 0.00001 -0.00750 0.00331 -0.00573 1.90445 A33 1.85094 0.00027 0.00204 0.00196 0.00508 1.85602 A34 1.95348 0.00013 0.01898 -0.01191 0.01286 1.96633 A35 1.91654 0.00005 -0.00199 0.00201 -0.00199 1.91455 A36 1.90935 0.00003 -0.00780 0.00396 -0.00535 1.90400 A37 1.91396 -0.00027 -0.00261 0.00255 -0.00302 1.91094 A38 1.91665 -0.00018 -0.00959 0.00213 -0.00795 1.90870 A39 1.85107 0.00025 0.00186 0.00206 0.00496 1.85603 A40 1.88156 0.00066 0.00760 0.00047 0.01264 1.89420 A41 1.93007 -0.00012 -0.00518 0.00105 -0.00490 1.92517 A42 1.92947 -0.00041 0.00117 -0.00325 -0.00394 1.92552 A43 1.93873 -0.00025 0.00137 0.00250 0.00096 1.93969 A44 1.93764 -0.00017 -0.00566 -0.00316 -0.00875 1.92889 A45 1.84710 0.00026 0.00043 0.00235 0.00344 1.85054 A46 2.47695 0.00103 -0.00296 0.00053 -0.00570 2.47125 A47 1.65081 -0.00030 -0.00074 -0.00085 -0.00114 1.64967 A48 2.14725 -0.00079 -0.00115 -0.00172 0.00071 2.14796 A49 1.49061 0.00035 0.00027 0.00127 0.00104 1.49165 A50 2.11488 0.00008 -0.00541 0.00069 -0.00751 2.10737 A51 1.94445 0.00006 0.00542 0.00158 0.00765 1.95210 A52 1.95386 -0.00043 -0.01261 0.00064 -0.00696 1.94690 A53 1.98141 0.00026 0.01190 -0.00145 0.00831 1.98973 A54 1.93921 -0.00020 0.00100 -0.00211 -0.00130 1.93792 A55 1.94583 0.00079 0.00197 -0.00107 0.01694 1.96277 A56 1.92197 -0.00026 0.00175 -0.00086 -0.00367 1.91831 A57 1.92333 -0.00036 -0.00762 0.00308 -0.00970 1.91363 A58 1.92557 -0.00042 0.00158 -0.00473 -0.00834 1.91722 A59 1.90845 -0.00031 -0.00118 -0.00073 -0.00642 1.90203 A60 1.83559 0.00054 0.00351 0.00462 0.01059 1.84618 A61 1.99650 -0.00062 0.01103 -0.01164 0.01359 2.01009 A62 1.89068 0.00031 0.00333 0.00346 0.00314 1.89382 A63 1.91551 -0.00007 -0.01153 0.00300 -0.01342 1.90209 A64 1.89441 0.00023 -0.00009 0.00312 -0.00049 1.89392 A65 1.91669 -0.00001 -0.00461 -0.00130 -0.01086 1.90583 A66 1.84350 0.00022 0.00121 0.00474 0.00806 1.85156 D1 -0.48691 -0.00025 0.19153 -0.04399 0.14645 -0.34046 D2 1.65358 -0.00037 0.19531 -0.04848 0.14740 1.80098 D3 -2.61713 -0.00020 0.19941 -0.04663 0.15081 -2.46632 D4 1.62512 -0.00008 0.20398 -0.04463 0.16011 1.78523 D5 -2.51758 -0.00020 0.20777 -0.04911 0.16106 -2.35652 D6 -0.50510 -0.00003 0.21187 -0.04727 0.16447 -0.34063 D7 -2.65121 0.00035 0.20320 -0.03786 0.16392 -2.48729 D8 -0.51072 0.00023 0.20699 -0.04234 0.16487 -0.34585 D9 1.50176 0.00040 0.21109 -0.04050 0.16828 1.67004 D10 1.11283 0.00017 -0.12815 0.04065 -0.08562 1.02721 D11 -3.03871 0.00011 -0.12044 0.03779 -0.08188 -3.12059 D12 -1.01018 0.00014 -0.12506 0.04272 -0.08257 -1.09275 D13 -1.00090 -0.00001 -0.13939 0.04169 -0.09758 -1.09848 D14 1.13075 -0.00007 -0.13168 0.03883 -0.09384 1.03691 D15 -3.12391 -0.00004 -0.13630 0.04375 -0.09453 3.06475 D16 -3.00596 -0.00041 -0.13642 0.03253 -0.10162 -3.10758 D17 -0.87432 -0.00047 -0.12871 0.02967 -0.09788 -0.97220 D18 1.15421 -0.00043 -0.13333 0.03460 -0.09857 1.05564 D19 -0.41645 0.00004 -0.13087 0.03006 -0.10117 -0.51762 D20 -2.13485 -0.00013 -0.12142 0.02864 -0.09401 -2.22885 D21 1.81218 0.00006 -0.12181 0.02784 -0.09320 1.71898 D22 -2.55910 0.00025 -0.13512 0.03742 -0.09923 -2.65833 D23 2.00569 0.00008 -0.12567 0.03599 -0.09207 1.91362 D24 -0.33047 0.00027 -0.12606 0.03520 -0.09126 -0.42173 D25 1.70619 -0.00005 -0.13580 0.03047 -0.10436 1.60183 D26 -0.01220 -0.00021 -0.12635 0.02904 -0.09720 -0.10940 D27 -2.34836 -0.00003 -0.12675 0.02824 -0.09639 -2.44475 D28 0.89530 -0.00022 -0.01322 -0.01339 -0.02333 0.87196 D29 -2.13924 0.00006 0.00959 -0.00008 0.01222 -2.12702 D30 3.03023 -0.00031 -0.02215 -0.01318 -0.03478 2.99544 D31 -0.00431 -0.00003 0.00065 0.00013 0.00077 -0.00354 D32 -1.31352 0.00006 -0.01397 -0.01111 -0.02445 -1.33797 D33 1.93513 0.00034 0.00883 0.00220 0.01111 1.94624 D34 1.97782 -0.00018 -0.01471 0.00091 -0.00887 1.96895 D35 0.00680 0.00009 0.00072 -0.00076 -0.00008 0.00671 D36 -2.32454 0.00024 -0.00118 -0.00003 0.00119 -2.32335 D37 0.00377 0.00002 -0.00057 -0.00012 -0.00068 0.00309 D38 -1.96725 0.00030 0.01485 -0.00179 0.00811 -1.95915 D39 1.98460 0.00044 0.01296 -0.00106 0.00937 1.99397 D40 -1.97021 -0.00051 -0.01679 0.00059 -0.01366 -1.98387 D41 2.34195 -0.00024 -0.00136 -0.00108 -0.00488 2.33707 D42 0.01061 -0.00009 -0.00326 -0.00035 -0.00361 0.00701 D43 -0.29402 -0.00023 0.07681 0.00722 0.08271 -0.21131 D44 1.82748 -0.00011 0.07630 0.00947 0.08466 1.91214 D45 -2.40538 -0.00003 0.07381 0.01230 0.08405 -2.32132 D46 2.67477 -0.00097 0.03998 -0.01470 0.02568 2.70045 D47 -1.48691 -0.00085 0.03948 -0.01244 0.02762 -1.45929 D48 0.56342 -0.00077 0.03699 -0.00961 0.02702 0.59044 D49 2.99670 -0.00067 -0.03109 -0.01879 -0.04808 2.94862 D50 0.00447 0.00002 -0.00068 -0.00015 -0.00082 0.00365 D51 -0.00002 0.00003 0.00000 -0.00033 -0.00036 -0.00038 D52 -2.99226 0.00072 0.03040 0.01831 0.04691 -2.94535 D53 -0.66686 -0.00027 -0.01688 -0.01915 -0.03960 -0.70646 D54 -2.79732 -0.00003 -0.02457 -0.01624 -0.04273 -2.84004 D55 1.46010 -0.00036 -0.02115 -0.02192 -0.04401 1.41609 D56 -2.79328 -0.00031 -0.02054 -0.02225 -0.04527 -2.83855 D57 1.35945 -0.00007 -0.02823 -0.01934 -0.04840 1.31106 D58 -0.66632 -0.00041 -0.02481 -0.02501 -0.04968 -0.71600 D59 1.44868 -0.00027 -0.01777 -0.02390 -0.04337 1.40531 D60 -0.68178 -0.00003 -0.02547 -0.02099 -0.04650 -0.72828 D61 -2.70755 -0.00036 -0.02204 -0.02667 -0.04778 -2.75533 D62 0.64727 0.00027 0.02275 0.01912 0.04533 0.69259 D63 2.76980 0.00031 0.02605 0.02312 0.05160 2.82141 D64 -1.47357 0.00031 0.02415 0.02467 0.05046 -1.42311 D65 2.77727 0.00005 0.03128 0.01571 0.04882 2.82609 D66 -1.38338 0.00010 0.03458 0.01971 0.05510 -1.32828 D67 0.65643 0.00009 0.03269 0.02126 0.05395 0.71038 D68 -1.48114 0.00039 0.02811 0.02160 0.05061 -1.43053 D69 0.64140 0.00044 0.03141 0.02561 0.05688 0.69828 D70 2.68121 0.00043 0.02951 0.02715 0.05574 2.73695 D71 -1.10604 -0.00010 0.12338 -0.04003 0.08148 -1.02456 D72 1.00929 0.00001 0.13369 -0.04121 0.09234 1.10163 D73 3.01397 0.00042 0.13078 -0.03208 0.09648 3.11046 D74 3.04566 -0.00007 0.11454 -0.03633 0.07743 3.12310 D75 -1.12219 0.00005 0.12485 -0.03751 0.08830 -1.03389 D76 0.88250 0.00045 0.12194 -0.02838 0.09244 0.97493 D77 1.01817 -0.00011 0.11905 -0.04152 0.07772 1.09590 D78 3.13351 0.00001 0.12936 -0.04270 0.08858 -3.06110 D79 -1.14499 0.00041 0.12646 -0.03357 0.09272 -1.05227 D80 -2.64543 0.00085 -0.04550 0.01388 -0.03203 -2.67745 D81 0.31831 0.00011 -0.08180 -0.00819 -0.08871 0.22960 D82 1.52061 0.00073 -0.04493 0.01076 -0.03480 1.48581 D83 -1.79884 -0.00001 -0.08123 -0.01131 -0.09149 -1.89032 D84 -0.52968 0.00067 -0.04275 0.00825 -0.03414 -0.56382 D85 2.43406 -0.00007 -0.07905 -0.01382 -0.09083 2.34323 D86 -0.00431 -0.00003 0.00065 0.00013 0.00077 -0.00353 D87 2.12214 0.00014 -0.00676 0.00152 -0.00801 2.11413 D88 -1.94811 -0.00027 -0.00666 -0.00204 -0.00881 -1.95692 D89 -3.03621 0.00028 0.02346 0.01357 0.03642 -2.99979 D90 -0.90977 0.00045 0.01605 0.01496 0.02764 -0.88213 D91 1.30317 0.00003 0.01615 0.01140 0.02684 1.33001 D92 2.12901 0.00004 0.11967 -0.02828 0.09263 2.22163 D93 -2.01079 -0.00013 0.12430 -0.03566 0.09105 -1.91974 D94 0.00646 0.00016 0.12498 -0.02876 0.09613 0.10260 D95 0.41487 -0.00015 0.12989 -0.03066 0.09958 0.51444 D96 2.55825 -0.00033 0.13452 -0.03805 0.09800 2.65625 D97 -1.70768 -0.00004 0.13520 -0.03115 0.10308 -1.60460 D98 -1.82070 0.00000 0.12338 -0.02750 0.09505 -1.72565 D99 0.32268 -0.00017 0.12801 -0.03488 0.09348 0.41616 D100 2.33993 0.00012 0.12868 -0.02798 0.09856 2.43850 D101 0.49072 0.00031 -0.19023 0.04438 -0.14477 0.34595 D102 -1.62256 0.00014 -0.20229 0.04539 -0.15764 -1.78020 D103 2.65325 -0.00025 -0.20124 0.03872 -0.16113 2.49212 D104 -1.65061 0.00039 -0.19486 0.04955 -0.14586 -1.79647 D105 2.51930 0.00022 -0.20692 0.05057 -0.15873 2.36057 D106 0.51193 -0.00017 -0.20588 0.04390 -0.16223 0.34970 D107 2.62187 0.00016 -0.19931 0.04707 -0.15028 2.47159 D108 0.50860 0.00000 -0.21137 0.04808 -0.16315 0.34544 D109 -1.49878 -0.00040 -0.21033 0.04141 -0.16665 -1.66542 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.407991 0.001800 NO RMS Displacement 0.081447 0.001200 NO Predicted change in Energy=-7.036042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722888 -0.298097 -0.722273 2 6 0 -2.679525 -1.030602 0.149275 3 6 0 -1.920063 -0.081270 1.067840 4 6 0 -1.801541 1.323677 0.459126 5 6 0 -2.950722 2.063661 -0.084523 6 6 0 -4.144050 1.092120 -0.209489 7 1 0 -3.310332 -0.185731 -1.745251 8 1 0 -3.176038 -1.816187 0.747626 9 1 0 -3.217316 2.922287 0.562108 10 1 0 -4.904524 1.520878 -0.886554 11 6 0 1.907108 1.153207 -0.110769 12 6 0 0.695694 2.104852 -0.006304 13 6 0 -0.458940 1.339228 0.487818 14 6 0 -0.334615 -0.065516 1.096758 15 6 0 0.470265 -0.996194 0.197522 16 6 0 1.522876 -0.240454 -0.642174 17 1 0 2.675385 1.599185 -0.767582 18 1 0 0.930097 2.953085 0.666626 19 1 0 0.964748 -1.774097 0.807321 20 1 0 1.135283 -0.128775 -1.674900 21 1 0 -1.962901 -1.562428 -0.513912 22 1 0 -4.622362 -0.932787 -0.822840 23 1 0 -4.630922 0.986972 0.778953 24 1 0 -2.700090 2.492863 -1.075937 25 1 0 0.470849 2.552001 -0.995551 26 1 0 2.373206 1.049471 0.887905 27 1 0 2.435737 -0.858798 -0.722781 28 1 0 -0.216234 -1.540044 -0.487557 29 1 0 0.056860 -0.074529 2.126832 30 1 0 -2.345833 -0.091245 2.084905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544269 0.000000 3 C 2.549842 1.523737 0.000000 4 C 2.778026 2.531698 1.535726 0.000000 5 C 2.565320 3.114911 2.644036 1.470968 0.000000 6 C 1.540464 2.603746 2.820378 2.447041 1.543871 7 H 1.108743 2.168168 3.139624 3.068231 2.819060 8 H 2.182715 1.105302 2.165628 3.439654 3.974475 9 H 3.503728 4.010609 3.310587 2.137891 1.107449 10 H 2.175298 3.540284 3.910696 3.387956 2.180644 11 C 5.846116 5.086634 4.190500 3.756051 4.942481 12 C 5.080418 4.609488 3.574227 2.657639 3.647488 13 C 3.846883 3.265226 2.118754 1.342998 2.657321 14 C 3.852709 2.706976 1.585790 2.118562 3.573911 15 C 4.349241 3.150347 2.703369 3.257506 4.598414 16 C 5.246692 4.348666 3.847508 3.835508 5.062904 17 H 6.673801 6.035848 5.225977 4.650117 5.686421 18 H 5.843757 5.400628 4.182307 3.187456 4.051673 19 H 5.147054 3.777107 3.354947 4.167709 5.554699 20 H 4.953584 4.323617 4.106095 3.910067 4.902194 21 H 2.177039 1.111848 2.167395 3.049990 3.782682 22 H 1.105441 2.174671 3.406196 3.833027 3.509728 23 H 2.174766 2.876639 2.928029 2.867238 2.174379 24 H 2.993435 3.730466 3.439532 2.128569 1.109023 25 H 5.077910 4.906172 4.111953 2.964561 3.574296 26 H 6.447556 5.513834 4.443322 4.205658 5.506215 27 H 6.184096 5.191907 4.773245 4.910665 6.161337 28 H 3.727485 2.594781 2.729526 3.407390 4.541646 29 H 4.738552 3.508933 2.242707 2.861796 4.302034 30 H 3.133580 2.177248 1.102634 2.222929 3.117039 6 7 8 9 10 6 C 0.000000 7 H 2.164845 0.000000 8 H 3.211131 2.981754 0.000000 9 H 2.191736 3.871993 4.742284 0.000000 10 H 1.104795 2.488237 4.098074 2.628543 0.000000 11 C 6.052271 5.629028 5.949161 5.462795 6.865519 12 C 4.948740 4.931425 5.561768 4.037690 5.698975 13 C 3.758634 3.929698 4.172141 3.181232 4.656728 14 C 4.190250 4.116596 3.355656 4.186023 5.228216 15 C 5.081202 4.327138 3.777636 5.393113 6.033177 16 C 5.837552 4.957789 5.147259 5.824315 6.668844 17 H 6.860996 6.322228 6.942605 6.184060 7.581246 18 H 5.475192 5.800909 6.293875 4.148844 6.205352 19 H 5.945496 5.226360 4.141431 6.293315 6.940780 20 H 5.613320 4.446536 5.225273 5.767001 6.310476 21 H 3.449160 2.286276 1.768495 4.779544 4.277707 22 H 2.169154 1.769282 2.310544 4.330569 2.470657 23 H 1.106850 3.080713 3.158380 2.406398 1.770262 24 H 2.190395 2.827586 4.703171 1.770626 2.416640 25 H 4.903716 4.728060 5.951430 4.020693 5.474461 26 H 6.609139 6.384500 6.247062 5.904873 7.505750 27 H 6.882088 5.875012 5.879686 6.921311 7.718102 28 H 4.736385 3.604081 3.219064 5.479114 5.613244 29 H 4.946423 5.132579 3.922654 4.706325 6.020062 30 H 3.146138 3.950858 2.335162 3.487087 4.239742 11 12 13 14 15 11 C 0.000000 12 C 1.544041 0.000000 13 C 2.447670 1.470890 0.000000 14 C 2.822894 2.643630 1.536090 0.000000 15 C 2.603745 3.115903 2.530195 1.524014 0.000000 16 C 1.540233 2.566909 2.774864 2.550443 1.544093 17 H 1.104784 2.180462 3.386383 3.912427 3.539770 18 H 2.190537 1.107826 2.136804 3.300979 4.003537 19 H 3.209368 3.972483 3.438279 2.165956 1.105216 20 H 2.164647 2.822506 3.061686 3.137944 2.168093 21 H 4.744909 4.557931 3.418328 2.736114 2.597510 22 H 6.891473 6.178649 4.920768 4.777216 5.194229 23 H 6.600384 5.499011 4.196937 4.434748 5.503918 24 H 4.894129 3.581343 2.966304 4.106262 4.883274 25 H 2.191416 1.108652 2.129720 3.446437 3.743409 26 H 1.106960 2.174278 2.874905 2.935832 2.877944 27 H 2.168449 3.510599 3.830929 3.408059 2.174607 28 H 3.450239 3.787939 3.049666 2.167556 1.111929 29 H 3.152398 3.115778 2.225112 1.101991 2.177753 30 H 4.945417 4.294984 2.856100 2.241003 3.508783 16 17 18 19 20 16 C 0.000000 17 H 2.174460 0.000000 18 H 3.501862 2.633633 0.000000 19 H 2.182797 4.097027 4.729402 0.000000 20 H 1.108704 2.486159 3.875913 2.982883 0.000000 21 H 3.730242 5.619060 5.491171 3.218943 3.605828 22 H 6.186754 7.724703 6.938898 5.880564 5.875621 23 H 6.433926 7.493243 5.899419 6.239858 6.365171 24 H 5.049022 5.457973 4.052973 5.931665 4.684210 25 H 3.004904 2.412428 1.770483 4.712686 2.844213 26 H 2.174422 1.770349 2.399015 3.156388 3.080371 27 H 1.105514 2.470044 4.327569 2.311448 1.769363 28 H 2.176544 4.277222 4.778537 1.768108 2.286495 29 H 3.137535 4.246836 3.472922 2.335359 3.952101 30 H 4.735624 6.017214 4.691607 3.927360 5.124033 21 22 23 24 25 21 H 0.000000 22 H 2.750385 0.000000 23 H 3.910150 2.500257 0.000000 24 H 4.159892 3.936275 3.071878 0.000000 25 H 4.804544 6.173684 5.623722 3.172509 0.000000 26 H 5.252517 7.469536 7.005254 5.628356 3.069848 27 H 4.459455 7.059196 7.456523 6.142887 3.945724 28 H 1.747010 4.460398 5.242073 4.772847 4.180308 29 H 3.642363 5.597525 4.991879 4.944694 4.101136 30 H 3.010792 3.787580 2.844239 4.098053 4.940613 26 27 28 29 30 26 H 0.000000 27 H 2.497941 0.000000 28 H 3.911864 2.748158 0.000000 29 H 2.857232 3.793999 3.009542 0.000000 30 H 5.000337 5.597825 3.640298 2.403117 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 -2.628465 -0.739536 -0.808582 2 6 0 -1.579124 -1.517394 0.015182 3 6 0 -0.793212 -0.613578 0.957114 4 6 0 -0.668624 0.812982 0.402262 5 6 0 -1.818127 1.586492 -0.091775 6 6 0 -3.024648 0.633831 -0.234185 7 1 0 -2.231988 -0.591293 -1.833346 8 1 0 -2.074575 -2.320551 0.590647 9 1 0 -2.063712 2.421720 0.592714 10 1 0 -3.791413 1.097390 -0.880527 11 6 0 3.027614 0.624475 -0.238211 12 6 0 1.829323 1.584489 -0.075315 13 6 0 0.674361 0.812633 0.408229 14 6 0 0.792574 -0.616401 0.959100 15 6 0 1.571219 -1.519531 0.010053 16 6 0 2.618219 -0.742747 -0.817363 17 1 0 3.789821 1.087641 -0.890181 18 1 0 2.084953 2.402786 0.626342 19 1 0 2.066838 -2.326355 0.580052 20 1 0 2.214542 -0.586013 -1.838002 21 1 0 -0.880072 -2.030385 -0.680786 22 1 0 -3.536853 -1.359825 -0.918445 23 1 0 -3.495925 0.494984 0.757650 24 1 0 -1.579311 2.051833 -1.069711 25 1 0 1.593008 2.072900 -1.042123 26 1 0 3.509296 0.476163 0.747358 27 1 0 3.522312 -1.367406 -0.938107 28 1 0 0.866934 -2.028254 -0.683899 29 1 0 1.201284 -0.670492 1.981066 30 1 0 -1.201805 -0.659137 1.980235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8175953 0.6895529 0.5763910 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 418.4855045618 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002609 0.000101 -0.000208 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.115622828870E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 0.000617753 0.001215617 -0.001747939 2 6 -0.000180880 -0.000172350 0.001240810 3 6 0.001005213 0.000183666 -0.000193557 4 6 -0.000003611 0.000211274 -0.000292809 5 6 -0.000063992 -0.000288236 -0.000596627 6 6 -0.000021880 -0.001087675 0.001192353 7 1 -0.000191798 0.000248506 0.000268375 8 1 0.000196882 0.000221193 0.000204398 9 1 -0.000340951 0.000285871 0.000146873 10 1 0.000018382 -0.000024138 -0.000010300 11 6 0.000028600 -0.001022814 0.001260069 12 6 0.000134369 -0.000152224 -0.000364171 13 6 0.000149807 -0.000198963 -0.000457778 14 6 -0.001224539 -0.000077244 -0.000788458 15 6 0.000264161 -0.000234206 0.001270281 16 6 -0.000556026 0.001178105 -0.001761699 17 1 0.000022193 0.000025186 0.000001225 18 1 0.000264581 0.000320947 0.000060999 19 1 -0.000155189 0.000239139 0.000243507 20 1 0.000145020 0.000256765 0.000258277 21 1 -0.000054255 -0.000136184 0.000027021 22 1 -0.000085767 -0.000061454 -0.000014542 23 1 -0.000013577 -0.000318019 0.000063072 24 1 0.000252160 0.000210042 -0.000088576 25 1 -0.000281097 0.000105837 -0.000179142 26 1 -0.000022051 -0.000328383 0.000027096 27 1 0.000058580 -0.000100611 -0.000038888 28 1 0.000059683 -0.000139431 0.000036542 29 1 0.000214531 -0.000129697 0.000174620 30 1 -0.000236301 -0.000230516 0.000058965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761699 RMS 0.000519048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026576 RMS 0.000220897 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 24 25 DE= 2.10D-04 DEPred=-7.04D-05 R=-2.98D+00 Trust test=-2.98D+00 RLast= 9.34D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00064 0.00244 0.01157 0.01615 0.01822 Eigenvalues --- 0.02165 0.02360 0.02414 0.03344 0.03499 Eigenvalues --- 0.03883 0.04091 0.04118 0.04900 0.05113 Eigenvalues --- 0.05436 0.05529 0.05671 0.05925 0.06048 Eigenvalues --- 0.06114 0.06121 0.06360 0.06565 0.06670 Eigenvalues --- 0.06942 0.07051 0.07501 0.07953 0.08150 Eigenvalues --- 0.08398 0.09155 0.09213 0.09215 0.09265 Eigenvalues --- 0.09404 0.09550 0.09573 0.09592 0.09675 Eigenvalues --- 0.09917 0.10033 0.10726 0.12409 0.12744 Eigenvalues --- 0.12793 0.13270 0.18206 0.19021 0.19450 Eigenvalues --- 0.19804 0.21677 0.29475 0.32500 0.34256 Eigenvalues --- 0.35675 0.36831 0.37155 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37263 0.37338 Eigenvalues --- 0.37469 0.38000 0.38818 0.41391 0.41703 Eigenvalues --- 0.42256 0.42846 0.45339 0.45710 0.46462 Eigenvalues --- 0.46493 0.46556 0.52527 0.67446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.12525761D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00075 0.74728 0.01113 0.24083 0.00000 Iteration 1 RMS(Cart)= 0.06961122 RMS(Int)= 0.00273916 Iteration 2 RMS(Cart)= 0.00344954 RMS(Int)= 0.00090787 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00090786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91825 0.00039 -0.00370 0.00296 -0.00043 2.91782 R2 2.91105 -0.00075 -0.00016 -0.00168 -0.00237 2.90869 R3 2.09522 -0.00029 0.00133 -0.00032 0.00101 2.09623 R4 2.08898 0.00011 0.00114 -0.00282 -0.00168 2.08730 R5 2.87945 -0.00067 -0.00425 0.00411 0.00049 2.87994 R6 2.08872 -0.00014 0.00025 0.00080 0.00106 2.08977 R7 2.10109 0.00001 0.00434 -0.00534 -0.00100 2.10009 R8 2.90210 0.00009 -0.00625 0.00958 0.00329 2.90539 R9 2.99671 -0.00103 0.00680 -0.00887 -0.00188 2.99482 R10 2.08368 0.00015 0.00274 -0.00406 -0.00132 2.08235 R11 2.77973 0.00003 0.00200 -0.00025 0.00162 2.78135 R12 2.53790 0.00012 0.00175 -0.00078 0.00078 2.53868 R13 2.91749 0.00014 0.00208 0.00031 0.00210 2.91960 R14 2.09278 0.00039 0.00114 -0.00180 -0.00067 2.09211 R15 2.09575 0.00022 -0.00282 0.00323 0.00041 2.09616 R16 2.08776 -0.00002 0.00083 -0.00087 -0.00003 2.08773 R17 2.09164 0.00009 0.00129 -0.00301 -0.00172 2.08992 R18 2.91781 0.00012 0.00219 0.00027 0.00215 2.91996 R19 2.91062 -0.00065 0.00024 -0.00200 -0.00228 2.90834 R20 2.08774 0.00002 0.00056 -0.00042 0.00014 2.08788 R21 2.09185 0.00005 0.00163 -0.00352 -0.00189 2.08996 R22 2.77958 0.00002 0.00113 0.00070 0.00174 2.78131 R23 2.09349 0.00034 0.00154 -0.00228 -0.00074 2.09275 R24 2.09505 0.00026 -0.00328 0.00389 0.00061 2.09566 R25 2.90279 0.00004 -0.00507 0.00747 0.00243 2.90522 R26 2.87997 -0.00061 -0.00443 0.00422 0.00041 2.88038 R27 2.08246 0.00024 0.00211 -0.00315 -0.00104 2.08142 R28 2.91791 0.00040 -0.00368 0.00299 -0.00041 2.91750 R29 2.08855 -0.00010 0.00027 0.00080 0.00107 2.08962 R30 2.10124 0.00001 0.00450 -0.00565 -0.00114 2.10010 R31 2.09515 -0.00027 0.00140 -0.00049 0.00091 2.09606 R32 2.08912 0.00011 0.00114 -0.00274 -0.00160 2.08752 A1 2.00968 -0.00041 -0.01040 -0.00967 -0.01682 1.99286 A2 1.89377 0.00045 0.00232 0.00182 0.00361 1.89738 A3 1.90578 -0.00004 0.00967 -0.00427 0.00407 1.90985 A4 1.89378 0.00012 0.00014 0.00230 0.00139 1.89517 A5 1.90284 -0.00005 0.00604 0.00300 0.00815 1.91099 A6 1.85148 -0.00004 -0.00799 0.00835 0.00078 1.85226 A7 1.96216 0.00009 -0.01438 0.00388 -0.00576 1.95640 A8 1.91681 0.00007 0.01185 -0.01019 0.00040 1.91721 A9 1.90257 0.00004 0.00492 -0.00184 0.00148 1.90405 A10 1.91810 -0.00008 0.00371 -0.00202 0.00010 1.91820 A11 1.91382 -0.00014 0.00268 0.00305 0.00444 1.91826 A12 1.84675 0.00001 -0.00838 0.00734 -0.00028 1.84647 A13 1.94926 0.00003 -0.00117 0.00357 0.00423 1.95349 A14 2.11238 -0.00022 0.00441 -0.00154 0.00157 2.11396 A15 1.93688 -0.00002 0.00147 -0.00253 -0.00099 1.93589 A16 1.49169 0.00021 -0.00100 0.00145 0.00040 1.49209 A17 1.98634 0.00000 -0.00028 -0.00289 -0.00406 1.98228 A18 1.94908 0.00005 -0.00428 0.00270 -0.00111 1.94796 A19 2.14888 -0.00023 -0.00252 -0.00074 -0.00148 2.14740 A20 1.65016 -0.00023 0.00146 -0.00225 -0.00071 1.64945 A21 2.47040 0.00047 0.00376 0.00014 0.00292 2.47332 A22 1.89357 -0.00017 -0.01311 0.00658 -0.00405 1.88952 A23 1.94153 0.00006 0.00268 -0.00146 0.00029 1.94182 A24 1.92679 0.00008 0.00508 -0.00326 0.00119 1.92799 A25 1.92740 0.00000 0.00285 -0.00022 0.00181 1.92921 A26 1.92395 0.00011 0.00640 -0.00589 -0.00008 1.92387 A27 1.85076 -0.00006 -0.00330 0.00394 0.00100 1.85176 A28 1.96442 0.00008 -0.00721 -0.00908 -0.01484 1.94958 A29 1.91179 -0.00016 0.00331 0.00065 0.00342 1.91521 A30 1.90900 -0.00009 0.00229 0.00181 0.00380 1.91280 A31 1.91499 -0.00019 0.00319 0.00062 0.00303 1.91802 A32 1.90445 0.00030 0.00158 0.00391 0.00539 1.90983 A33 1.85602 0.00005 -0.00295 0.00278 0.00003 1.85605 A34 1.96633 0.00007 -0.00615 -0.00969 -0.01426 1.95207 A35 1.91455 -0.00018 0.00356 -0.00036 0.00240 1.91695 A36 1.90400 0.00029 0.00073 0.00497 0.00555 1.90956 A37 1.91094 -0.00015 0.00293 0.00081 0.00317 1.91411 A38 1.90870 -0.00008 0.00205 0.00210 0.00383 1.91253 A39 1.85603 0.00005 -0.00302 0.00292 0.00012 1.85615 A40 1.89420 -0.00016 -0.01389 0.00790 -0.00340 1.89080 A41 1.92517 0.00001 0.00253 -0.00009 0.00161 1.92677 A42 1.92552 0.00011 0.00693 -0.00653 -0.00023 1.92529 A43 1.93969 0.00006 0.00223 -0.00109 0.00019 1.93988 A44 1.92889 0.00005 0.00634 -0.00466 0.00101 1.92990 A45 1.85054 -0.00006 -0.00350 0.00410 0.00097 1.85150 A46 2.47125 0.00036 0.00496 -0.00090 0.00298 2.47423 A47 1.64967 -0.00017 0.00059 -0.00101 -0.00037 1.64930 A48 2.14796 -0.00018 -0.00277 -0.00106 -0.00191 2.14605 A49 1.49165 0.00019 -0.00105 0.00181 0.00068 1.49233 A50 2.10737 -0.00010 0.00270 0.00005 0.00149 2.10886 A51 1.95210 -0.00002 -0.00408 0.00276 -0.00090 1.95120 A52 1.94690 0.00005 -0.00164 0.00421 0.00440 1.95130 A53 1.98973 -0.00004 0.00085 -0.00368 -0.00372 1.98601 A54 1.93792 -0.00004 0.00232 -0.00399 -0.00160 1.93631 A55 1.96277 0.00009 -0.01471 0.00428 -0.00570 1.95707 A56 1.91831 -0.00007 0.00471 -0.00353 -0.00037 1.91794 A57 1.91363 -0.00015 0.00289 0.00311 0.00468 1.91831 A58 1.91722 0.00008 0.01145 -0.00962 0.00055 1.91777 A59 1.90203 0.00002 0.00497 -0.00200 0.00141 1.90345 A60 1.84618 0.00003 -0.00895 0.00800 -0.00019 1.84598 A61 2.01009 -0.00040 -0.01024 -0.00911 -0.01613 1.99396 A62 1.89382 0.00013 0.00048 0.00162 0.00109 1.89491 A63 1.90209 -0.00003 0.00541 0.00365 0.00814 1.91023 A64 1.89392 0.00042 0.00232 0.00173 0.00350 1.89742 A65 1.90583 -0.00005 0.00978 -0.00478 0.00369 1.90952 A66 1.85156 -0.00004 -0.00794 0.00838 0.00086 1.85242 D1 -0.34046 -0.00044 -0.02944 -0.09240 -0.12183 -0.46229 D2 1.80098 -0.00042 -0.02613 -0.09967 -0.12539 1.67559 D3 -2.46632 -0.00034 -0.02677 -0.09755 -0.12467 -2.59099 D4 1.78523 -0.00022 -0.03442 -0.09466 -0.12873 1.65650 D5 -2.35652 -0.00021 -0.03111 -0.10192 -0.13229 -2.48880 D6 -0.34063 -0.00013 -0.03175 -0.09980 -0.13157 -0.47220 D7 -2.48729 -0.00004 -0.03747 -0.08604 -0.12363 -2.61092 D8 -0.34585 -0.00003 -0.03416 -0.09330 -0.12719 -0.47304 D9 1.67004 0.00005 -0.03479 -0.09118 -0.12648 1.54356 D10 1.02721 0.00061 0.02973 0.04439 0.07506 1.10226 D11 -3.12059 0.00031 0.03135 0.03945 0.07127 -3.04932 D12 -1.09275 0.00023 0.03101 0.04419 0.07544 -1.01731 D13 -1.09848 0.00022 0.03350 0.04690 0.08073 -1.01775 D14 1.03691 -0.00008 0.03512 0.04196 0.07695 1.11385 D15 3.06475 -0.00016 0.03478 0.04670 0.08112 -3.13732 D16 -3.10758 0.00022 0.03972 0.03418 0.07468 -3.03291 D17 -0.97220 -0.00008 0.04133 0.02924 0.07089 -0.90131 D18 1.05564 -0.00015 0.04100 0.03398 0.07506 1.13071 D19 -0.51762 0.00004 0.01032 0.07679 0.08737 -0.43026 D20 -2.22885 -0.00014 0.00997 0.07333 0.08327 -2.14558 D21 1.71898 0.00005 0.01016 0.07373 0.08450 1.80348 D22 -2.65833 -0.00007 0.00240 0.08865 0.09076 -2.56757 D23 1.91362 -0.00024 0.00205 0.08519 0.08666 2.00029 D24 -0.42173 -0.00005 0.00224 0.08559 0.08790 -0.33383 D25 1.60183 0.00004 0.00885 0.07918 0.08848 1.69031 D26 -0.10940 -0.00013 0.00850 0.07572 0.08438 -0.02502 D27 -2.44475 0.00006 0.00869 0.07612 0.08562 -2.35913 D28 0.87196 0.00025 0.01401 -0.01387 0.00144 0.87340 D29 -2.12702 0.00013 -0.00476 0.00075 -0.00274 -2.12976 D30 2.99544 0.00010 0.01832 -0.01439 0.00397 2.99941 D31 -0.00354 -0.00002 -0.00045 0.00023 -0.00021 -0.00374 D32 -1.33797 0.00024 0.01334 -0.01105 0.00256 -1.33541 D33 1.94624 0.00012 -0.00544 0.00357 -0.00162 1.94462 D34 1.96895 0.00015 -0.00075 0.00464 0.00568 1.97464 D35 0.00671 -0.00001 0.00127 -0.00141 -0.00015 0.00656 D36 -2.32335 0.00018 -0.00056 0.00165 0.00185 -2.32150 D37 0.00309 0.00002 0.00040 -0.00021 0.00018 0.00327 D38 -1.95915 -0.00014 0.00242 -0.00626 -0.00565 -1.96480 D39 1.99397 0.00005 0.00059 -0.00321 -0.00365 1.99032 D40 -1.98387 -0.00007 0.00139 0.00209 0.00450 -1.97937 D41 2.33707 -0.00023 0.00340 -0.00397 -0.00133 2.33574 D42 0.00701 -0.00004 0.00157 -0.00091 0.00067 0.00768 D43 -0.21131 -0.00020 -0.01420 -0.03488 -0.04907 -0.26037 D44 1.91214 -0.00028 -0.01763 -0.03171 -0.04931 1.86283 D45 -2.32132 -0.00027 -0.01684 -0.02979 -0.04713 -2.36845 D46 2.70045 -0.00014 0.01516 -0.05878 -0.04311 2.65734 D47 -1.45929 -0.00022 0.01173 -0.05562 -0.04335 -1.50264 D48 0.59044 -0.00021 0.01252 -0.05370 -0.04118 0.54926 D49 2.94862 0.00005 0.02457 -0.02059 0.00461 2.95324 D50 0.00365 0.00002 0.00048 -0.00026 0.00021 0.00386 D51 -0.00038 0.00003 0.00048 -0.00060 -0.00018 -0.00056 D52 -2.94535 0.00000 -0.02361 0.01973 -0.00458 -2.94994 D53 -0.70646 -0.00033 -0.00357 0.02054 0.01637 -0.69009 D54 -2.84004 -0.00004 -0.00526 0.02549 0.01997 -2.82008 D55 1.41609 -0.00017 -0.00441 0.01957 0.01511 1.43120 D56 -2.83855 -0.00029 -0.00017 0.01822 0.01750 -2.82104 D57 1.31106 0.00000 -0.00186 0.02316 0.02110 1.33216 D58 -0.71600 -0.00013 -0.00101 0.01725 0.01625 -0.69975 D59 1.40531 -0.00027 -0.00173 0.01708 0.01524 1.42054 D60 -0.72828 0.00001 -0.00342 0.02202 0.01884 -0.70944 D61 -2.75533 -0.00012 -0.00257 0.01611 0.01398 -2.74135 D62 0.69259 0.00033 0.00115 -0.02136 -0.01960 0.67300 D63 2.82141 0.00030 -0.00344 -0.01766 -0.02055 2.80086 D64 -1.42311 0.00031 -0.00202 -0.01662 -0.01854 -1.44165 D65 2.82609 0.00006 0.00339 -0.02723 -0.02356 2.80252 D66 -1.32828 0.00003 -0.00120 -0.02353 -0.02452 -1.35280 D67 0.71038 0.00004 0.00022 -0.02249 -0.02250 0.68788 D68 -1.43053 0.00018 0.00217 -0.02110 -0.01887 -1.44941 D69 0.69828 0.00015 -0.00242 -0.01740 -0.01982 0.67846 D70 2.73695 0.00016 -0.00100 -0.01636 -0.01781 2.71913 D71 -1.02456 -0.00058 -0.02871 -0.04213 -0.07175 -1.09632 D72 1.10163 -0.00021 -0.03214 -0.04489 -0.07734 1.02429 D73 3.11046 -0.00020 -0.03845 -0.03217 -0.07137 3.03908 D74 3.12310 -0.00029 -0.03129 -0.03562 -0.06739 3.05571 D75 -1.03389 0.00008 -0.03472 -0.03839 -0.07297 -1.10687 D76 0.97493 0.00009 -0.04103 -0.02566 -0.06700 0.90793 D77 1.09590 -0.00022 -0.03051 -0.04078 -0.07153 1.02437 D78 -3.06110 0.00014 -0.03394 -0.04355 -0.07711 -3.13821 D79 -1.05227 0.00015 -0.04026 -0.03083 -0.07114 -1.12342 D80 -2.67745 0.00007 -0.01170 0.05766 0.04546 -2.63199 D81 0.22960 0.00013 0.01759 0.03342 0.05102 0.28063 D82 1.48581 0.00012 -0.00712 0.05325 0.04558 1.53139 D83 -1.89032 0.00019 0.02216 0.02902 0.05114 -1.83918 D84 -0.56382 0.00013 -0.00817 0.05178 0.04362 -0.52020 D85 2.34323 0.00019 0.02111 0.02755 0.04919 2.39242 D86 -0.00353 -0.00002 -0.00045 0.00023 -0.00021 -0.00374 D87 2.11413 -0.00005 0.00195 0.00166 0.00236 2.11648 D88 -1.95692 -0.00009 0.00431 -0.00327 0.00083 -1.95609 D89 -2.99979 -0.00013 -0.01927 0.01523 -0.00416 -3.00395 D90 -0.88213 -0.00015 -0.01687 0.01666 -0.00160 -0.88373 D91 1.33001 -0.00020 -0.01452 0.01173 -0.00313 1.32689 D92 2.22163 0.00012 -0.01037 -0.07265 -0.08296 2.13867 D93 -1.91974 0.00023 -0.00247 -0.08460 -0.08647 -2.00621 D94 0.10260 0.00014 -0.00891 -0.07516 -0.08421 0.01839 D95 0.51444 -0.00011 -0.00953 -0.07770 -0.08743 0.42701 D96 2.65625 0.00000 -0.00162 -0.08965 -0.09094 2.56531 D97 -1.60460 -0.00009 -0.00806 -0.08022 -0.08868 -1.69328 D98 -1.72565 -0.00006 -0.01117 -0.07291 -0.08468 -1.81033 D99 0.41616 0.00005 -0.00327 -0.08487 -0.08819 0.32797 D100 2.43850 -0.00005 -0.00971 -0.07543 -0.08593 2.35257 D101 0.34595 0.00045 0.02859 0.09229 0.12094 0.46688 D102 -1.78020 0.00024 0.03305 0.09512 0.12786 -1.65234 D103 2.49212 0.00009 0.03598 0.08680 0.12293 2.61505 D104 -1.79647 0.00043 0.02450 0.10082 0.12496 -1.67152 D105 2.36057 0.00022 0.02896 0.10365 0.13188 2.49244 D106 0.34970 0.00006 0.03188 0.09532 0.12695 0.47665 D107 2.47159 0.00034 0.02602 0.09767 0.12409 2.59567 D108 0.34544 0.00013 0.03048 0.10050 0.13101 0.47645 D109 -1.66542 -0.00003 0.03340 0.09217 0.12608 -1.53934 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.360918 0.001800 NO RMS Displacement 0.069808 0.001200 NO Predicted change in Energy=-4.084507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638011 -0.289178 -0.770973 2 6 0 -2.681931 -1.032178 0.187114 3 6 0 -1.920353 -0.073381 1.094461 4 6 0 -1.802177 1.329667 0.476976 5 6 0 -2.954388 2.066888 -0.066340 6 6 0 -4.124003 1.073456 -0.245416 7 1 0 -3.119571 -0.130389 -1.738703 8 1 0 -3.251264 -1.756851 0.798373 9 1 0 -3.250102 2.898565 0.601890 10 1 0 -4.872773 1.495473 -0.939518 11 6 0 1.888489 1.134596 -0.148562 12 6 0 0.699198 2.107692 0.013450 13 6 0 -0.459172 1.345092 0.506239 14 6 0 -0.335906 -0.057501 1.123540 15 6 0 0.471105 -0.997737 0.235864 16 6 0 1.439259 -0.233238 -0.692456 17 1 0 2.643105 1.574294 -0.825267 18 1 0 0.963323 2.927437 0.709630 19 1 0 1.036322 -1.713159 0.861525 20 1 0 0.944293 -0.078276 -1.672909 21 1 0 -1.966092 -1.636894 -0.410317 22 1 0 -4.509334 -0.931228 -0.991431 23 1 0 -4.640371 0.934867 0.722703 24 1 0 -2.693655 2.531778 -1.039122 25 1 0 0.463220 2.591924 -0.955912 26 1 0 2.388119 0.998919 0.828733 27 1 0 2.327225 -0.859214 -0.892348 28 1 0 -0.214634 -1.614753 -0.383891 29 1 0 0.054229 -0.056879 2.153572 30 1 0 -2.344937 -0.073060 2.111313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544043 0.000000 3 C 2.544948 1.523998 0.000000 4 C 2.747421 2.536987 1.537465 0.000000 5 C 2.552429 3.121327 2.645267 1.471827 0.000000 6 C 1.539211 2.588504 2.822513 2.445070 1.544984 7 H 1.109277 2.171065 3.077042 2.962520 2.766245 8 H 2.183228 1.105861 2.166348 3.424871 3.931519 9 H 3.492410 3.993194 3.292920 2.138581 1.107097 10 H 2.176701 3.529605 3.913459 3.385632 2.183839 11 C 5.740795 5.069154 4.184685 3.748382 4.932483 12 C 5.017139 4.617464 3.575991 2.660274 3.654685 13 C 3.795672 3.270155 2.119699 1.343413 2.659876 14 C 3.814019 2.707530 1.584793 2.119488 3.575652 15 C 4.289592 3.153600 2.703829 3.262324 4.606219 16 C 5.078184 4.289073 3.808623 3.783801 4.998673 17 H 6.551937 6.014533 5.217790 4.638557 5.670145 18 H 5.806124 5.407352 4.179545 3.202341 4.085479 19 H 5.151907 3.839787 3.388961 4.178965 5.574536 20 H 4.674984 4.185584 3.983033 3.761304 4.731016 21 H 2.177549 1.111319 2.170489 3.100749 3.848773 22 H 1.104552 2.176824 3.433609 3.820545 3.501764 23 H 2.175794 2.826944 2.924597 2.876038 2.178669 24 H 2.986889 3.769029 3.455000 2.130342 1.109239 25 H 5.015480 4.932808 4.121807 2.962850 3.570300 26 H 6.366513 5.499312 4.447850 4.218022 5.521241 27 H 5.993639 5.127065 4.754668 4.870135 6.094244 28 H 3.691407 2.598652 2.733281 3.454127 4.600171 29 H 4.715884 3.507811 2.240751 2.860023 4.300020 30 H 3.166436 2.176238 1.101935 2.221101 3.113355 6 7 8 9 10 6 C 0.000000 7 H 2.165186 0.000000 8 H 3.140351 3.016534 0.000000 9 H 2.193776 3.830140 4.659560 0.000000 10 H 1.104777 2.521079 4.028296 2.641527 0.000000 11 C 6.013583 5.404573 5.972789 5.484513 6.816928 12 C 4.939628 4.760467 5.581841 4.070468 5.685932 13 C 3.750968 3.780811 4.183679 3.195577 4.646795 14 C 4.183632 3.993311 3.390108 4.183656 5.220258 15 C 5.063249 4.188575 3.840403 5.400233 6.012874 16 C 5.732118 4.678476 5.152181 5.785639 6.549139 17 H 6.810346 6.078548 6.962494 6.206476 7.517159 18 H 5.498204 5.658150 6.301839 4.214901 6.231391 19 H 5.968207 5.151484 4.288273 6.301494 6.961068 20 H 5.389976 4.064731 5.150490 5.623988 6.070651 21 H 3.468396 2.316178 1.768329 4.821165 4.305876 22 H 2.173425 1.769519 2.338331 4.334934 2.454315 23 H 1.105938 3.083200 3.029965 2.409057 1.769539 24 H 2.191476 2.785310 4.698900 1.771182 2.415037 25 H 4.883970 4.567290 5.982202 4.038506 5.447503 26 H 6.600537 6.180754 6.276769 5.953961 7.489582 27 H 6.765507 5.560134 5.897782 6.889138 7.575405 28 H 4.746452 3.532352 3.261758 5.527736 5.628542 29 H 4.948780 5.022770 3.956356 4.696910 6.020993 30 H 3.167609 3.927590 2.319567 3.453728 4.261199 11 12 13 14 15 11 C 0.000000 12 C 1.545179 0.000000 13 C 2.446341 1.471808 0.000000 14 C 2.826176 2.644201 1.537375 0.000000 15 C 2.589132 3.121728 2.535225 1.524231 0.000000 16 C 1.539025 2.554593 2.744455 2.545571 1.543877 17 H 1.104857 2.183285 3.383720 3.916007 3.529721 18 H 2.192420 1.107434 2.137446 3.281642 3.984184 19 H 3.139454 3.928331 3.422810 2.166302 1.105780 20 H 2.164763 2.771702 2.957089 3.075625 2.170882 21 H 4.754732 4.615764 3.464553 2.739472 2.601154 22 H 6.775706 6.113397 4.881441 4.759622 5.129858 23 H 6.589765 5.512672 4.206848 4.435524 5.486269 24 H 4.872500 3.577598 2.964672 4.115878 4.909050 25 H 2.192490 1.108977 2.131497 3.461527 3.782335 26 H 1.105959 2.178650 2.886331 2.936537 2.830738 27 H 2.172783 3.503352 3.818249 3.434941 2.176519 28 H 3.469499 3.853513 3.100454 2.170735 1.111324 29 H 3.175522 3.111506 2.223243 1.101441 2.176374 30 H 4.948471 4.292257 2.853687 2.238782 3.507482 16 17 18 19 20 16 C 0.000000 17 H 2.175789 0.000000 18 H 3.490305 2.647370 0.000000 19 H 2.183432 4.029189 4.643655 0.000000 20 H 1.109186 2.517031 3.835513 3.017394 0.000000 21 H 3.694085 5.632816 5.537949 3.261578 3.534653 22 H 5.996860 7.580411 6.908899 5.899081 5.561833 23 H 6.350515 7.473560 5.947428 6.265473 6.160673 24 H 4.984623 5.426187 4.072858 5.961935 4.522027 25 H 3.000600 2.409261 1.771074 4.707999 2.806329 26 H 2.175446 1.769687 2.400710 3.030478 3.082726 27 H 1.104666 2.454841 4.331892 2.339172 1.769644 28 H 2.176960 4.304823 4.818180 1.767946 2.316342 29 H 3.170060 4.270419 3.437668 2.318869 3.928693 30 H 4.712421 6.018126 4.681056 3.960405 5.013921 21 22 23 24 25 21 H 0.000000 22 H 2.702542 0.000000 23 H 3.879362 2.537270 0.000000 24 H 4.278150 3.910419 3.073086 0.000000 25 H 4.907355 6.094272 5.622297 3.158543 0.000000 26 H 5.238503 7.390083 7.029582 5.626985 3.070482 27 H 4.389729 6.837656 7.373908 6.060496 3.922870 28 H 1.751798 4.390986 5.226113 4.875304 4.299165 29 H 3.626524 5.610850 5.007017 4.944220 4.105157 30 H 2.991273 3.879186 2.865862 4.102685 4.939206 26 27 28 29 30 26 H 0.000000 27 H 2.533474 0.000000 28 H 3.882791 2.700077 0.000000 29 H 2.883912 3.884312 2.989645 0.000000 30 H 5.019559 5.609735 3.625059 2.399594 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 -2.544442 -0.726410 -0.862734 2 6 0 -1.581017 -1.520927 0.045355 3 6 0 -0.792878 -0.611011 0.979946 4 6 0 -0.668712 0.816211 0.421897 5 6 0 -1.821238 1.589052 -0.068691 6 6 0 -3.005346 0.617317 -0.270167 7 1 0 -2.040705 -0.531350 -1.831597 8 1 0 -2.148363 -2.265213 0.634494 9 1 0 -2.095728 2.394046 0.640043 10 1 0 -3.760793 1.077392 -0.932104 11 6 0 3.008227 0.607894 -0.276024 12 6 0 1.833404 1.586062 -0.051180 13 6 0 0.674686 0.815541 0.428286 14 6 0 0.791911 -0.613880 0.981944 15 6 0 1.572578 -1.523403 0.040346 16 6 0 2.533735 -0.729919 -0.870762 17 1 0 3.756347 1.068301 -0.946136 18 1 0 2.118968 2.371748 0.675155 19 1 0 2.139893 -2.271583 0.624410 20 1 0 2.024022 -0.526955 -1.834759 21 1 0 -0.882615 -2.106904 -0.590172 22 1 0 -3.426888 -1.348605 -1.095534 23 1 0 -3.506766 0.442396 0.699925 24 1 0 -1.571634 2.092966 -1.024818 25 1 0 1.586688 2.114625 -0.994357 26 1 0 3.522777 0.424283 0.685573 27 1 0 3.410741 -1.356346 -1.113120 28 1 0 0.869179 -2.105244 -0.593477 29 1 0 1.199492 -0.662420 2.004046 30 1 0 -1.200071 -0.650296 2.003132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7913978 0.6997801 0.5872029 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 419.2273195114 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001389 -0.000031 0.000057 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.110666074648E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000781815 0.000297198 -0.001332878 2 6 -0.000520251 -0.000510155 0.000623871 3 6 0.001312120 0.000763771 -0.000644716 4 6 0.000525878 0.000024264 0.000335088 5 6 0.000134544 -0.000234535 -0.000558834 6 6 -0.000027473 -0.000184018 0.000106546 7 1 -0.000305522 -0.000023926 0.000378106 8 1 0.000244653 0.000449542 0.000048897 9 1 -0.000338637 0.000269565 0.000186111 10 1 0.000205081 0.000101778 0.000081094 11 6 0.000008030 -0.000139033 0.000173409 12 6 -0.000121913 -0.000089596 -0.000429653 13 6 -0.000307471 -0.000256430 0.000048366 14 6 -0.001507694 0.000288841 -0.001080077 15 6 0.000685597 -0.000532960 0.000686774 16 6 -0.000712314 0.000270016 -0.001370502 17 1 -0.000155285 0.000109035 0.000116748 18 1 0.000256823 0.000323226 0.000115680 19 1 -0.000177951 0.000451566 0.000053048 20 1 0.000239804 -0.000016785 0.000346105 21 1 0.000083673 -0.000070029 0.000001531 22 1 -0.000209721 -0.000200397 0.000140564 23 1 -0.000044974 -0.000232986 0.000249435 24 1 0.000152491 0.000191483 0.000171439 25 1 -0.000182680 0.000061751 0.000120851 26 1 -0.000006059 -0.000248959 0.000248423 27 1 0.000182815 -0.000205052 0.000113271 28 1 -0.000108561 -0.000086674 -0.000000354 29 1 0.000274256 -0.000218321 0.000577152 30 1 -0.000361073 -0.000352182 0.000494505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507694 RMS 0.000441689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963176 RMS 0.000175563 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 24 25 26 DE= -4.96D-04 DEPred=-4.08D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 2.5227D+00 2.2381D+00 Trust test= 1.21D+00 RLast= 7.46D-01 DXMaxT set to 2.24D+00 ITU= 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00300 0.01069 0.01608 0.01827 Eigenvalues --- 0.02160 0.02236 0.02379 0.03348 0.03502 Eigenvalues --- 0.03890 0.04108 0.04131 0.04884 0.05195 Eigenvalues --- 0.05493 0.05551 0.05728 0.05933 0.06066 Eigenvalues --- 0.06125 0.06138 0.06393 0.06589 0.06705 Eigenvalues --- 0.06955 0.07074 0.07363 0.07984 0.08096 Eigenvalues --- 0.08327 0.09096 0.09124 0.09171 0.09174 Eigenvalues --- 0.09345 0.09454 0.09477 0.09520 0.09630 Eigenvalues --- 0.09824 0.09941 0.10638 0.12381 0.12678 Eigenvalues --- 0.12709 0.13227 0.18432 0.18834 0.19278 Eigenvalues --- 0.19405 0.21754 0.29214 0.32419 0.34232 Eigenvalues --- 0.35779 0.36814 0.37148 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37263 0.37368 Eigenvalues --- 0.37421 0.37987 0.38668 0.41405 0.41732 Eigenvalues --- 0.42162 0.42842 0.45262 0.45902 0.46468 Eigenvalues --- 0.46499 0.46557 0.52532 0.67495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.34648214D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06129 -1.26987 0.33437 -0.72638 0.60059 Iteration 1 RMS(Cart)= 0.03801810 RMS(Int)= 0.00255369 Iteration 2 RMS(Cart)= 0.00082329 RMS(Int)= 0.00248804 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00248804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91782 0.00010 0.00074 -0.00039 0.00161 2.91943 R2 2.90869 0.00011 0.00030 0.00083 0.00019 2.90887 R3 2.09623 -0.00048 -0.00038 -0.00098 -0.00136 2.09487 R4 2.08730 0.00025 -0.00128 0.00103 -0.00024 2.08706 R5 2.87994 -0.00015 0.00088 -0.00006 0.00264 2.88257 R6 2.08977 -0.00039 0.00037 -0.00097 -0.00060 2.08917 R7 2.10009 0.00009 -0.00306 0.00038 -0.00269 2.09740 R8 2.90539 -0.00018 0.00529 -0.00079 0.00434 2.90973 R9 2.99482 -0.00096 -0.00548 -0.00307 -0.00788 2.98694 R10 2.08235 0.00060 -0.00181 0.00178 -0.00003 2.08233 R11 2.78135 -0.00002 0.00038 -0.00007 -0.00057 2.78078 R12 2.53868 -0.00068 -0.00069 0.00024 -0.00112 2.53756 R13 2.91960 0.00009 0.00095 0.00132 0.00107 2.92067 R14 2.09211 0.00041 -0.00113 0.00163 0.00050 2.09261 R15 2.09616 -0.00003 0.00218 -0.00107 0.00111 2.09727 R16 2.08773 -0.00015 -0.00017 -0.00031 -0.00048 2.08724 R17 2.08992 0.00027 -0.00155 0.00094 -0.00060 2.08932 R18 2.91996 0.00008 0.00092 0.00119 0.00094 2.92090 R19 2.90834 0.00017 0.00023 0.00086 0.00006 2.90840 R20 2.08788 -0.00013 0.00006 -0.00032 -0.00026 2.08762 R21 2.08996 0.00025 -0.00183 0.00093 -0.00090 2.08906 R22 2.78131 -0.00010 0.00079 -0.00037 -0.00034 2.78098 R23 2.09275 0.00037 -0.00144 0.00159 0.00015 2.09290 R24 2.09566 -0.00004 0.00260 -0.00117 0.00143 2.09709 R25 2.90522 -0.00015 0.00399 -0.00031 0.00362 2.90883 R26 2.88038 -0.00006 0.00099 0.00003 0.00283 2.88321 R27 2.08142 0.00064 -0.00126 0.00186 0.00060 2.08202 R28 2.91750 0.00010 0.00084 -0.00039 0.00163 2.91913 R29 2.08962 -0.00035 0.00038 -0.00085 -0.00047 2.08915 R30 2.10010 0.00012 -0.00325 0.00049 -0.00276 2.09734 R31 2.09606 -0.00042 -0.00048 -0.00075 -0.00123 2.09483 R32 2.08752 0.00024 -0.00125 0.00099 -0.00026 2.08726 A1 1.99286 -0.00040 -0.00989 -0.00480 -0.00503 1.98782 A2 1.89738 0.00022 0.00226 0.00107 0.00156 1.89894 A3 1.90985 0.00002 -0.00107 0.00163 -0.00333 1.90652 A4 1.89517 0.00015 0.00435 0.00100 0.00250 1.89768 A5 1.91099 0.00007 0.00265 0.00090 0.00072 1.91171 A6 1.85226 -0.00002 0.00242 0.00055 0.00431 1.85657 A7 1.95640 0.00006 -0.00983 0.00096 0.00470 1.96111 A8 1.91721 0.00016 -0.00262 0.00179 -0.00464 1.91258 A9 1.90405 -0.00005 0.00227 0.00110 -0.00106 1.90299 A10 1.91820 -0.00020 0.00357 -0.00386 -0.00456 1.91364 A11 1.91826 -0.00004 0.00508 -0.00153 -0.00035 1.91791 A12 1.84647 0.00006 0.00229 0.00160 0.00597 1.85244 A13 1.95349 0.00018 -0.00477 0.00123 0.00139 1.95488 A14 2.11396 -0.00015 0.00372 -0.00486 -0.00434 2.10961 A15 1.93589 -0.00015 -0.00106 -0.00102 -0.00206 1.93383 A16 1.49209 0.00006 0.00089 0.00062 0.00126 1.49335 A17 1.98228 0.00000 0.00057 0.00183 0.00000 1.98227 A18 1.94796 0.00013 0.00063 0.00298 0.00464 1.95261 A19 2.14740 -0.00002 -0.00429 0.00017 -0.00044 2.14696 A20 1.64945 -0.00005 -0.00139 -0.00044 -0.00154 1.64791 A21 2.47332 0.00006 0.00262 -0.00015 -0.00066 2.47266 A22 1.88952 -0.00024 0.00063 -0.00108 0.00527 1.89479 A23 1.94182 0.00013 0.00147 -0.00046 -0.00136 1.94046 A24 1.92799 0.00006 -0.00215 0.00131 -0.00199 1.92600 A25 1.92921 0.00000 0.00089 -0.00210 -0.00286 1.92635 A26 1.92387 0.00015 -0.00271 0.00323 -0.00106 1.92281 A27 1.85176 -0.00009 0.00183 -0.00080 0.00179 1.85355 A28 1.94958 0.00030 -0.00383 0.00381 0.00382 1.95339 A29 1.91521 -0.00004 0.00124 0.00049 0.00017 1.91538 A30 1.91280 -0.00016 0.00095 -0.00251 -0.00226 1.91054 A31 1.91802 -0.00022 -0.00018 -0.00143 -0.00361 1.91441 A32 1.90983 0.00000 0.00191 -0.00159 -0.00001 1.90983 A33 1.85605 0.00011 0.00009 0.00107 0.00177 1.85782 A34 1.95207 0.00031 -0.00446 0.00380 0.00335 1.95541 A35 1.91695 -0.00021 -0.00068 -0.00128 -0.00399 1.91296 A36 1.90956 -0.00001 0.00257 -0.00170 0.00051 1.91006 A37 1.91411 -0.00005 0.00132 0.00042 0.00019 1.91430 A38 1.91253 -0.00015 0.00115 -0.00234 -0.00198 1.91055 A39 1.85615 0.00011 0.00028 0.00093 0.00184 1.85799 A40 1.89080 -0.00025 0.00095 -0.00135 0.00562 1.89642 A41 1.92677 0.00003 0.00122 -0.00161 -0.00218 1.92459 A42 1.92529 0.00016 -0.00313 0.00311 -0.00164 1.92365 A43 1.93988 0.00011 0.00189 -0.00057 -0.00111 1.93877 A44 1.92990 0.00005 -0.00293 0.00119 -0.00303 1.92688 A45 1.85150 -0.00009 0.00198 -0.00068 0.00212 1.85362 A46 2.47423 -0.00001 0.00211 -0.00051 -0.00166 2.47257 A47 1.64930 -0.00004 -0.00053 -0.00067 -0.00100 1.64830 A48 2.14605 0.00005 -0.00471 0.00102 0.00021 2.14626 A49 1.49233 0.00003 0.00103 0.00050 0.00129 1.49362 A50 2.10886 -0.00003 0.00461 -0.00350 -0.00211 2.10675 A51 1.95120 0.00006 0.00064 0.00212 0.00374 1.95493 A52 1.95130 0.00018 -0.00413 0.00120 0.00199 1.95329 A53 1.98601 -0.00006 0.00009 0.00089 -0.00146 1.98455 A54 1.93631 -0.00014 -0.00195 -0.00070 -0.00260 1.93371 A55 1.95707 0.00004 -0.00967 0.00103 0.00487 1.96194 A56 1.91794 -0.00017 0.00268 -0.00334 -0.00491 1.91303 A57 1.91831 -0.00004 0.00521 -0.00173 -0.00042 1.91789 A58 1.91777 0.00016 -0.00231 0.00126 -0.00482 1.91294 A59 1.90345 -0.00006 0.00222 0.00107 -0.00113 1.90232 A60 1.84598 0.00007 0.00265 0.00177 0.00649 1.85248 A61 1.99396 -0.00039 -0.00972 -0.00440 -0.00464 1.98932 A62 1.89491 0.00015 0.00394 0.00107 0.00220 1.89711 A63 1.91023 0.00008 0.00306 0.00088 0.00115 1.91137 A64 1.89742 0.00020 0.00228 0.00088 0.00142 1.89885 A65 1.90952 0.00001 -0.00132 0.00143 -0.00372 1.90580 A66 1.85242 -0.00003 0.00251 0.00047 0.00429 1.85672 D1 -0.46229 -0.00012 -0.01035 -0.02624 -0.03692 -0.49920 D2 1.67559 -0.00022 -0.01446 -0.02924 -0.04283 1.63276 D3 -2.59099 -0.00008 -0.01190 -0.02570 -0.03885 -2.62984 D4 1.65650 -0.00004 -0.00941 -0.02738 -0.03595 1.62056 D5 -2.48880 -0.00014 -0.01352 -0.03039 -0.04186 -2.53066 D6 -0.47220 0.00000 -0.01097 -0.02685 -0.03788 -0.51008 D7 -2.61092 0.00006 -0.00596 -0.02525 -0.03177 -2.64269 D8 -0.47304 -0.00004 -0.01007 -0.02825 -0.03768 -0.51072 D9 1.54356 0.00010 -0.00752 -0.02471 -0.03370 1.50986 D10 1.10226 0.00016 -0.00652 0.00530 0.00127 1.10354 D11 -3.04932 0.00005 -0.00824 0.00638 -0.00062 -3.04994 D12 -1.01731 0.00007 -0.00680 0.00651 0.00031 -1.01699 D13 -1.01775 0.00004 -0.00633 0.00640 0.00082 -1.01693 D14 1.11385 -0.00007 -0.00805 0.00749 -0.00107 1.11278 D15 -3.13732 -0.00005 -0.00661 0.00761 -0.00014 -3.13746 D16 -3.03291 -0.00005 -0.01295 0.00470 -0.00610 -3.03901 D17 -0.90131 -0.00016 -0.01467 0.00579 -0.00799 -0.90930 D18 1.13071 -0.00014 -0.01323 0.00591 -0.00706 1.12365 D19 -0.43026 0.00015 0.01502 0.02396 0.03956 -0.39069 D20 -2.14558 0.00004 0.01485 0.02476 0.03919 -2.10639 D21 1.80348 0.00017 0.01101 0.02657 0.03900 1.84248 D22 -2.56757 0.00004 0.02261 0.02376 0.04552 -2.52206 D23 2.00029 -0.00007 0.02244 0.02455 0.04514 2.04543 D24 -0.33383 0.00006 0.01860 0.02637 0.04495 -0.28888 D25 1.69031 0.00010 0.01492 0.02494 0.04114 1.73145 D26 -0.02502 -0.00001 0.01476 0.02574 0.04077 0.01575 D27 -2.35913 0.00012 0.01091 0.02755 0.04057 -2.31856 D28 0.87340 0.00009 -0.01490 0.00357 -0.00816 0.86524 D29 -2.12976 0.00009 -0.00367 0.00581 0.00518 -2.12458 D30 2.99941 -0.00003 -0.01099 -0.00127 -0.01214 2.98728 D31 -0.00374 -0.00002 0.00024 0.00097 0.00120 -0.00254 D32 -1.33541 0.00014 -0.00958 0.00242 -0.00650 -1.34191 D33 1.94462 0.00015 0.00165 0.00466 0.00684 1.95146 D34 1.97464 0.00023 -0.00450 0.00017 0.00062 1.97526 D35 0.00656 0.00001 -0.00116 -0.00098 -0.00215 0.00441 D36 -2.32150 0.00019 -0.00384 0.00152 -0.00009 -2.32159 D37 0.00327 0.00002 -0.00022 -0.00085 -0.00105 0.00222 D38 -1.96480 -0.00021 0.00313 -0.00199 -0.00383 -1.96863 D39 1.99032 -0.00002 0.00044 0.00050 -0.00177 1.98855 D40 -1.97937 -0.00001 -0.00137 -0.00332 -0.00197 -1.98134 D41 2.33574 -0.00024 0.00198 -0.00447 -0.00475 2.33100 D42 0.00768 -0.00006 -0.00071 -0.00197 -0.00268 0.00500 D43 -0.26037 -0.00015 -0.00217 -0.02535 -0.02809 -0.28847 D44 1.86283 -0.00022 0.00024 -0.02897 -0.02903 1.83380 D45 -2.36845 -0.00022 0.00201 -0.02942 -0.02891 -2.39736 D46 2.65734 -0.00017 -0.02170 -0.02897 -0.04975 2.60759 D47 -1.50264 -0.00025 -0.01928 -0.03259 -0.05068 -1.55332 D48 0.54926 -0.00025 -0.01752 -0.03305 -0.05056 0.49870 D49 2.95324 0.00001 -0.01749 -0.00197 -0.01760 2.93564 D50 0.00386 0.00002 -0.00026 -0.00100 -0.00125 0.00261 D51 -0.00056 0.00004 -0.00047 0.00103 0.00050 -0.00006 D52 -2.94994 0.00005 0.01676 0.00199 0.01684 -2.93309 D53 -0.69009 -0.00009 0.01024 0.01947 0.02795 -0.66214 D54 -2.82008 -0.00008 0.01112 0.01727 0.02767 -2.79241 D55 1.43120 -0.00009 0.01001 0.01772 0.02760 1.45880 D56 -2.82104 -0.00009 0.00754 0.02206 0.02801 -2.79303 D57 1.33216 -0.00008 0.00842 0.01986 0.02773 1.35989 D58 -0.69975 -0.00009 0.00730 0.02031 0.02766 -0.67209 D59 1.42054 -0.00007 0.00645 0.02235 0.02818 1.44872 D60 -0.70944 -0.00007 0.00733 0.02015 0.02790 -0.68154 D61 -2.74135 -0.00007 0.00622 0.02060 0.02783 -2.71352 D62 0.67300 0.00012 -0.00935 -0.01922 -0.02687 0.64612 D63 2.80086 0.00011 -0.00576 -0.02180 -0.02598 2.77487 D64 -1.44165 0.00012 -0.00453 -0.02172 -0.02570 -1.46735 D65 2.80252 0.00011 -0.01084 -0.01701 -0.02716 2.77537 D66 -1.35280 0.00011 -0.00726 -0.01959 -0.02627 -1.37907 D67 0.68788 0.00011 -0.00602 -0.01951 -0.02599 0.66189 D68 -1.44941 0.00011 -0.00941 -0.01760 -0.02693 -1.47633 D69 0.67846 0.00010 -0.00583 -0.02018 -0.02604 0.65241 D70 2.71913 0.00011 -0.00460 -0.02010 -0.02576 2.69338 D71 -1.09632 -0.00017 0.00672 -0.00493 -0.00072 -1.09704 D72 1.02429 -0.00006 0.00633 -0.00597 -0.00039 1.02390 D73 3.03908 0.00004 0.01303 -0.00434 0.00657 3.04565 D74 3.05571 -0.00006 0.00939 -0.00616 0.00196 3.05768 D75 -1.10687 0.00005 0.00901 -0.00720 0.00229 -1.10457 D76 0.90793 0.00014 0.01570 -0.00557 0.00925 0.91718 D77 1.02437 -0.00008 0.00757 -0.00618 0.00077 1.02514 D78 -3.13821 0.00003 0.00719 -0.00721 0.00110 -3.13711 D79 -1.12342 0.00013 0.01389 -0.00558 0.00806 -1.11536 D80 -2.63199 0.00010 0.02021 0.02529 0.04453 -2.58747 D81 0.28063 0.00007 0.00037 0.02396 0.02488 0.30551 D82 1.53139 0.00015 0.01699 0.02853 0.04424 1.57563 D83 -1.83918 0.00013 -0.00285 0.02721 0.02460 -1.81458 D84 -0.52020 0.00016 0.01525 0.02898 0.04422 -0.47598 D85 2.39242 0.00014 -0.00458 0.02765 0.02458 2.41700 D86 -0.00374 -0.00002 0.00023 0.00097 0.00120 -0.00254 D87 2.11648 -0.00001 0.00532 -0.00244 -0.00024 2.11624 D88 -1.95609 -0.00010 -0.00112 -0.00165 -0.00333 -1.95942 D89 -3.00395 -0.00001 0.01183 0.00186 0.01349 -2.99046 D90 -0.88373 0.00000 0.01691 -0.00155 0.01205 -0.87168 D91 1.32689 -0.00008 0.01048 -0.00076 0.00896 1.33585 D92 2.13867 -0.00008 -0.01426 -0.02553 -0.03937 2.09930 D93 -2.00621 0.00003 -0.02198 -0.02559 -0.04570 -2.05191 D94 0.01839 0.00000 -0.01430 -0.02638 -0.04093 -0.02254 D95 0.42701 -0.00023 -0.01542 -0.02524 -0.04127 0.38574 D96 2.56531 -0.00012 -0.02314 -0.02530 -0.04760 2.51771 D97 -1.69328 -0.00015 -0.01546 -0.02609 -0.04283 -1.73611 D98 -1.81033 -0.00018 -0.01052 -0.02683 -0.03880 -1.84913 D99 0.32797 -0.00007 -0.01823 -0.02689 -0.04513 0.28284 D100 2.35257 -0.00010 -0.01056 -0.02768 -0.04036 2.31221 D101 0.46688 0.00013 0.01048 0.02635 0.03721 0.50409 D102 -1.65234 0.00006 0.01000 0.02729 0.03646 -1.61588 D103 2.61505 -0.00003 0.00656 0.02546 0.03259 2.64764 D104 -1.67152 0.00021 0.01541 0.02902 0.04359 -1.62793 D105 2.49244 0.00013 0.01493 0.02996 0.04284 2.53529 D106 0.47665 0.00004 0.01150 0.02813 0.03897 0.51562 D107 2.59567 0.00006 0.01227 0.02559 0.03912 2.63479 D108 0.47645 -0.00002 0.01179 0.02652 0.03837 0.51482 D109 -1.53934 -0.00010 0.00835 0.02470 0.03450 -1.50485 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.161808 0.001800 NO RMS Displacement 0.038042 0.001200 NO Predicted change in Energy=-3.399863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.592717 -0.288839 -0.795326 2 6 0 -2.675990 -1.029432 0.203593 3 6 0 -1.919215 -0.070773 1.117424 4 6 0 -1.802799 1.337782 0.506450 5 6 0 -2.953812 2.069953 -0.045346 6 6 0 -4.106756 1.068177 -0.281767 7 1 0 -3.033946 -0.124009 -1.738464 8 1 0 -3.279508 -1.726177 0.813953 9 1 0 -3.279250 2.877839 0.638512 10 1 0 -4.826044 1.492516 -1.004630 11 6 0 1.872177 1.128460 -0.186556 12 6 0 0.696799 2.108605 0.030041 13 6 0 -0.460342 1.351956 0.534226 14 6 0 -0.338932 -0.055208 1.146238 15 6 0 0.465887 -0.996335 0.254952 16 6 0 1.396166 -0.236022 -0.715987 17 1 0 2.597169 1.569615 -0.893786 18 1 0 0.989404 2.908045 0.738465 19 1 0 1.065117 -1.680550 0.883423 20 1 0 0.860784 -0.078423 -1.673784 21 1 0 -1.957352 -1.658131 -0.362243 22 1 0 -4.450473 -0.935990 -1.050666 23 1 0 -4.662942 0.918287 0.661941 24 1 0 -2.675331 2.564858 -0.998884 25 1 0 0.441127 2.617275 -0.922531 26 1 0 2.412475 0.985435 0.767232 27 1 0 2.272040 -0.867352 -0.948904 28 1 0 -0.221521 -1.639681 -0.332731 29 1 0 0.055323 -0.058290 2.175034 30 1 0 -2.348325 -0.076858 2.132341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544897 0.000000 3 C 2.550838 1.525393 0.000000 4 C 2.746693 2.541238 1.539763 0.000000 5 C 2.556280 3.121754 2.646722 1.471525 0.000000 6 C 1.539309 2.585078 2.835539 2.449937 1.545552 7 H 1.108559 2.172443 3.066196 2.948253 2.772460 8 H 2.180325 1.105543 2.163990 3.415124 3.905774 9 H 3.490273 3.977417 3.282281 2.137551 1.107363 10 H 2.176724 3.527429 3.923855 3.383388 2.181493 11 C 5.678416 5.049212 4.184875 3.745600 4.918996 12 C 4.982863 4.610109 3.574300 2.658783 3.651594 13 C 3.777789 3.269468 2.119572 1.342818 2.658724 14 C 3.796232 2.701765 1.580623 2.119589 3.574043 15 C 4.251576 3.142471 2.699858 3.264703 4.602895 16 C 4.989793 4.249421 3.792156 3.768897 4.968861 17 H 6.463608 5.980426 5.208988 4.623215 5.637692 18 H 5.793826 5.406009 4.180554 3.211846 4.106789 19 H 5.143002 3.857720 3.398878 4.180595 5.575004 20 H 4.544187 4.115548 3.939454 3.722060 4.671025 21 H 2.176451 1.109898 2.170385 3.123140 3.871946 22 H 1.104422 2.175014 3.443324 3.821627 3.505190 23 H 2.173974 2.819871 2.951905 2.894922 2.178925 24 H 3.004433 3.790102 3.463672 2.129099 1.109828 25 H 4.973286 4.927783 4.118038 2.951998 3.548891 26 H 6.334642 5.501805 4.472331 4.238005 5.534754 27 H 5.895221 5.083062 4.740344 4.856437 6.062483 28 H 3.661111 2.585433 2.728843 3.474183 4.616210 29 H 4.710031 3.505677 2.239977 2.861085 4.302837 30 H 3.188210 2.175967 1.101920 2.223134 3.117328 6 7 8 9 10 6 C 0.000000 7 H 2.166609 0.000000 8 H 3.113415 3.023586 0.000000 9 H 2.192386 3.836832 4.607357 0.000000 10 H 1.104522 2.522554 4.007368 2.647944 0.000000 11 C 5.979996 5.295956 5.974097 5.502569 6.757807 12 C 4.924821 4.693681 5.579524 4.095232 5.652602 13 C 3.747360 3.737249 4.183401 3.207091 4.631111 14 C 4.183025 3.948334 3.398461 4.184020 5.211128 15 C 5.045725 4.121103 3.856570 5.402073 5.982094 16 C 5.672004 4.547955 5.140350 5.778435 6.464290 17 H 6.750453 5.940648 6.950823 6.212221 7.424441 18 H 5.513333 5.613901 6.301216 4.269931 6.233903 19 H 5.971720 5.108760 4.345420 6.301779 6.952616 20 H 5.284777 3.895535 5.103524 5.588030 5.937645 21 H 3.472632 2.325203 1.770922 4.829487 4.309133 22 H 2.173944 1.771702 2.339307 4.332480 2.457807 23 H 1.105619 3.082524 2.988342 2.398958 1.770254 24 H 2.191641 2.811688 4.697275 1.773060 2.403231 25 H 4.847012 4.500724 5.976962 4.043013 5.386549 26 H 6.603607 6.096957 6.305053 5.999458 7.469457 27 H 6.699282 5.415667 5.887693 6.882090 7.480299 28 H 4.736048 3.490428 3.267055 5.540849 5.609255 29 H 4.962631 4.986319 3.969318 4.701184 6.028516 30 H 3.198609 3.931340 2.307705 3.439242 4.294486 11 12 13 14 15 11 C 0.000000 12 C 1.545675 0.000000 13 C 2.451556 1.471631 0.000000 14 C 2.840143 2.645888 1.539289 0.000000 15 C 2.585988 3.121628 2.539757 1.525727 0.000000 16 C 1.539056 2.557918 2.744326 2.551693 1.544738 17 H 1.104720 2.180681 3.381563 3.927141 3.527897 18 H 2.191318 1.107514 2.136561 3.272862 3.968884 19 H 3.112352 3.901489 3.412485 2.163830 1.105533 20 H 2.165948 2.777230 2.943921 3.064700 2.172218 21 H 4.739330 4.624576 3.479269 2.732061 2.586694 22 H 6.707052 6.077162 4.864949 4.744148 5.087128 23 H 6.593323 5.526571 4.226846 4.458621 5.489654 24 H 4.837659 3.555013 2.954274 4.114008 4.911359 25 H 2.192290 1.109733 2.129747 3.468496 3.800691 26 H 1.105481 2.179106 2.905462 2.965944 2.824721 27 H 2.173553 3.506571 3.819806 3.444760 2.174418 28 H 3.473837 3.876154 3.123867 2.170643 1.109863 29 H 3.207248 3.115754 2.224176 1.101757 2.176053 30 H 4.964142 4.297522 2.856564 2.238421 3.505683 16 17 18 19 20 16 C 0.000000 17 H 2.175855 0.000000 18 H 3.487985 2.653403 0.000000 19 H 2.180451 4.008644 4.591508 0.000000 20 H 1.108534 2.517828 3.841156 3.024545 0.000000 21 H 3.659728 5.607543 5.544808 3.269175 3.486762 22 H 5.897894 7.481439 6.897091 5.892096 5.416009 23 H 6.320119 7.453437 5.992830 6.293939 6.079523 24 H 4.949954 5.366638 4.070190 5.963012 4.466154 25 H 3.015968 2.397276 1.773151 4.703417 2.829713 26 H 2.173656 1.770412 2.392151 2.989373 3.081899 27 H 1.104529 2.459178 4.329665 2.339952 1.771864 28 H 2.175789 4.308060 4.826553 1.770914 2.325369 29 H 3.191778 4.304499 3.425694 2.306441 3.932249 30 H 4.707389 6.027124 4.689666 3.972808 4.978451 21 22 23 24 25 21 H 0.000000 22 H 2.685343 0.000000 23 H 3.873900 2.533083 0.000000 24 H 4.330639 3.925525 3.069224 0.000000 25 H 4.934137 6.047302 5.607908 3.117834 0.000000 26 H 5.230635 7.355045 7.076519 5.612443 3.066662 27 H 4.342494 6.723633 7.340116 6.021548 3.936440 28 H 1.736179 4.346797 5.220996 4.913562 4.348407 29 H 3.612219 5.610499 5.050266 4.940763 4.111253 30 H 2.979301 3.910073 2.917164 4.109765 4.936764 26 27 28 29 30 26 H 0.000000 27 H 2.529361 0.000000 28 H 3.878027 2.682165 0.000000 29 H 2.937249 3.915023 2.977638 0.000000 30 H 5.065294 5.609520 3.611411 2.404099 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 -2.498992 -0.728320 -0.890644 2 6 0 -1.573818 -1.520536 0.059699 3 6 0 -0.791034 -0.609839 1.000286 4 6 0 -0.669256 0.822299 0.448001 5 6 0 -1.821197 1.589396 -0.051980 6 6 0 -2.989088 0.610744 -0.310827 7 1 0 -1.954455 -0.529084 -1.835466 8 1 0 -2.174662 -2.236449 0.650191 9 1 0 -2.125978 2.370603 0.671260 10 1 0 -3.715722 1.073131 -1.002326 11 6 0 2.990901 0.604533 -0.317076 12 6 0 1.830371 1.586708 -0.038481 13 6 0 0.673552 0.821269 0.453017 14 6 0 0.789586 -0.612005 1.002264 15 6 0 1.568652 -1.522438 0.057801 16 6 0 2.490798 -0.730983 -0.895856 17 1 0 3.708702 1.067988 -1.017346 18 1 0 2.143827 2.351979 0.698196 19 1 0 2.170755 -2.239154 0.646013 20 1 0 1.941079 -0.526933 -1.836611 21 1 0 -0.871920 -2.131884 -0.544838 22 1 0 -3.368116 -1.354960 -1.158400 23 1 0 -3.530864 0.426383 0.635155 24 1 0 -1.553383 2.121754 -0.988243 25 1 0 1.564311 2.138346 -0.963908 26 1 0 3.545630 0.415163 0.620210 27 1 0 3.355503 -1.360860 -1.170673 28 1 0 0.864259 -2.132821 -0.544743 29 1 0 1.201133 -0.663257 2.022984 30 1 0 -1.202950 -0.654910 2.021326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7683830 0.7059001 0.5939907 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 419.5205622834 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000311 0.000056 -0.000261 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.109916619349E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.001435544 0.000578467 -0.000016468 2 6 -0.001268980 0.000581019 0.000789846 3 6 -0.000552227 0.001533126 -0.001401693 4 6 -0.000635903 -0.001852086 0.000238397 5 6 0.000214275 0.000154373 -0.000770921 6 6 0.000414031 -0.000224816 0.000120144 7 1 -0.000291883 -0.000001358 0.000228611 8 1 0.000325470 -0.000052131 0.000017996 9 1 -0.000268949 0.000327181 0.000035653 10 1 -0.000053639 0.000021801 0.000043291 11 6 -0.000441975 -0.000158130 0.000105628 12 6 -0.000306679 0.000238926 -0.000708168 13 6 0.000889121 -0.001797014 -0.000041990 14 6 0.000600264 0.001160024 -0.001573962 15 6 0.001280025 0.000630668 0.000962750 16 6 -0.001461074 0.000481435 -0.000123210 17 1 0.000104329 -0.000006243 0.000115082 18 1 0.000225751 0.000408942 0.000003999 19 1 -0.000281235 -0.000056878 -0.000019243 20 1 0.000238972 -0.000013362 0.000206298 21 1 0.000380018 -0.000628955 -0.000226333 22 1 -0.000249481 -0.000079237 -0.000207896 23 1 -0.000135514 -0.000140556 0.000374739 24 1 -0.000017991 0.000165201 0.000428627 25 1 0.000011863 0.000073366 0.000429996 26 1 0.000093666 -0.000151529 0.000435890 27 1 0.000255286 -0.000050582 -0.000234697 28 1 -0.000388788 -0.000667407 -0.000225637 29 1 0.000058327 -0.000203712 0.000509566 30 1 -0.000172624 -0.000270535 0.000503706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852086 RMS 0.000601915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271003 RMS 0.000237010 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 24 26 27 DE= -7.49D-05 DEPred=-3.40D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 3.7640D+00 9.0754D-01 Trust test= 2.20D+00 RLast= 3.03D-01 DXMaxT set to 2.24D+00 ITU= 1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00275 0.00922 0.01599 0.01841 Eigenvalues --- 0.02077 0.02167 0.02379 0.03348 0.03507 Eigenvalues --- 0.03891 0.04139 0.04181 0.04860 0.05200 Eigenvalues --- 0.05481 0.05537 0.05837 0.05950 0.06129 Eigenvalues --- 0.06142 0.06204 0.06370 0.06595 0.06728 Eigenvalues --- 0.06966 0.07063 0.07361 0.07986 0.08104 Eigenvalues --- 0.08305 0.09121 0.09130 0.09195 0.09200 Eigenvalues --- 0.09323 0.09406 0.09462 0.09551 0.09657 Eigenvalues --- 0.09799 0.09955 0.10630 0.12400 0.12668 Eigenvalues --- 0.12697 0.13143 0.18704 0.18767 0.19420 Eigenvalues --- 0.19892 0.21793 0.29561 0.32306 0.34030 Eigenvalues --- 0.36669 0.36856 0.37137 0.37209 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37271 0.37290 Eigenvalues --- 0.37596 0.38130 0.39082 0.41466 0.41759 Eigenvalues --- 0.42200 0.43452 0.45268 0.46444 0.46489 Eigenvalues --- 0.46544 0.47009 0.52309 0.67354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.03042753D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65469 -0.24617 -0.82137 0.36120 0.05165 Iteration 1 RMS(Cart)= 0.09027353 RMS(Int)= 0.00413269 Iteration 2 RMS(Cart)= 0.00530259 RMS(Int)= 0.00124604 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00124599 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91943 -0.00039 -0.00057 -0.00103 -0.00234 2.91709 R2 2.90887 -0.00028 -0.00105 -0.00024 -0.00100 2.90787 R3 2.09487 -0.00034 0.00086 -0.00125 -0.00039 2.09448 R4 2.08706 0.00029 -0.00097 0.00040 -0.00057 2.08648 R5 2.88257 -0.00047 -0.00029 0.00065 -0.00056 2.88201 R6 2.08917 -0.00013 0.00092 -0.00044 0.00049 2.08966 R7 2.09740 0.00072 -0.00030 0.00071 0.00040 2.09780 R8 2.90973 -0.00127 0.00242 -0.00224 0.00025 2.90998 R9 2.98694 0.00062 -0.00230 0.00148 -0.00124 2.98571 R10 2.08233 0.00053 0.00029 0.00133 0.00162 2.08394 R11 2.78078 0.00002 0.00098 0.00025 0.00183 2.78261 R12 2.53756 0.00026 0.00027 0.00019 0.00088 2.53844 R13 2.92067 -0.00036 0.00284 -0.00111 0.00246 2.92313 R14 2.09261 0.00034 0.00029 0.00004 0.00033 2.09294 R15 2.09727 -0.00030 -0.00032 -0.00053 -0.00086 2.09641 R16 2.08724 0.00001 0.00060 -0.00059 0.00002 2.08726 R17 2.08932 0.00041 -0.00140 0.00105 -0.00035 2.08897 R18 2.92090 -0.00035 0.00284 -0.00112 0.00246 2.92336 R19 2.90840 -0.00018 -0.00091 -0.00020 -0.00075 2.90765 R20 2.08762 -0.00001 0.00075 -0.00063 0.00011 2.08773 R21 2.08906 0.00044 -0.00157 0.00115 -0.00042 2.08864 R22 2.78098 -0.00011 0.00078 0.00019 0.00153 2.78251 R23 2.09290 0.00036 0.00018 0.00007 0.00025 2.09315 R24 2.09709 -0.00034 -0.00013 -0.00062 -0.00075 2.09634 R25 2.90883 -0.00115 0.00172 -0.00183 -0.00001 2.90882 R26 2.88321 -0.00052 -0.00031 0.00058 -0.00068 2.88252 R27 2.08202 0.00050 0.00068 0.00115 0.00182 2.08384 R28 2.91913 -0.00038 -0.00054 -0.00102 -0.00230 2.91683 R29 2.08915 -0.00013 0.00104 -0.00049 0.00055 2.08970 R30 2.09734 0.00075 -0.00043 0.00079 0.00035 2.09769 R31 2.09483 -0.00030 0.00088 -0.00115 -0.00027 2.09455 R32 2.08726 0.00028 -0.00091 0.00037 -0.00054 2.08672 A1 1.98782 0.00007 -0.01606 -0.00087 -0.02154 1.96628 A2 1.89894 0.00016 0.00296 0.00117 0.00492 1.90386 A3 1.90652 -0.00003 0.00442 -0.00100 0.00543 1.91195 A4 1.89768 -0.00002 0.00120 0.00147 0.00389 1.90156 A5 1.91171 -0.00013 0.00887 -0.00154 0.00885 1.92056 A6 1.85657 -0.00005 -0.00045 0.00093 -0.00031 1.85626 A7 1.96111 -0.00031 -0.00558 -0.00138 -0.01391 1.94720 A8 1.91258 0.00034 0.00150 -0.00031 0.00319 1.91577 A9 1.90299 0.00006 0.00235 0.00053 0.00507 1.90806 A10 1.91364 0.00001 -0.00171 0.00015 0.00037 1.91400 A11 1.91791 0.00008 0.00414 0.00112 0.00746 1.92536 A12 1.85244 -0.00018 -0.00032 -0.00004 -0.00143 1.85101 A13 1.95488 0.00022 0.00470 0.00185 0.00416 1.95904 A14 2.10961 -0.00004 0.00105 0.00088 0.00340 2.11301 A15 1.93383 -0.00011 -0.00104 -0.00217 -0.00322 1.93061 A16 1.49335 -0.00008 0.00034 -0.00014 0.00037 1.49373 A17 1.98227 0.00000 -0.00482 0.00226 -0.00139 1.98088 A18 1.95261 0.00004 -0.00030 -0.00162 -0.00229 1.95032 A19 2.14696 0.00037 -0.00083 0.00271 0.00030 2.14727 A20 1.64791 0.00013 -0.00059 0.00027 -0.00048 1.64743 A21 2.47266 -0.00047 0.00225 -0.00410 0.00025 2.47291 A22 1.89479 -0.00050 -0.00403 -0.00086 -0.00766 1.88713 A23 1.94046 0.00028 -0.00058 0.00199 0.00249 1.94295 A24 1.92600 0.00013 0.00226 -0.00032 0.00254 1.92854 A25 1.92635 -0.00004 0.00083 -0.00081 0.00070 1.92705 A26 1.92281 0.00037 0.00153 0.00101 0.00343 1.92624 A27 1.85355 -0.00021 0.00018 -0.00098 -0.00118 1.85237 A28 1.95339 0.00007 -0.00938 -0.00064 -0.01207 1.94132 A29 1.91538 0.00001 0.00323 0.00131 0.00534 1.92072 A30 1.91054 -0.00007 0.00273 -0.00100 0.00214 1.91268 A31 1.91441 -0.00011 0.00036 0.00049 0.00200 1.91641 A32 1.90983 0.00008 0.00420 -0.00089 0.00339 1.91322 A33 1.85782 0.00002 -0.00064 0.00079 -0.00019 1.85763 A34 1.95541 0.00010 -0.00871 -0.00081 -0.01152 1.94389 A35 1.91296 -0.00011 -0.00029 0.00087 0.00172 1.91468 A36 1.91006 0.00007 0.00432 -0.00093 0.00346 1.91353 A37 1.91430 -0.00002 0.00283 0.00123 0.00481 1.91912 A38 1.91055 -0.00007 0.00286 -0.00096 0.00233 1.91288 A39 1.85799 0.00002 -0.00054 0.00066 -0.00021 1.85778 A40 1.89642 -0.00056 -0.00364 -0.00129 -0.00771 1.88871 A41 1.92459 0.00000 0.00095 -0.00052 0.00113 1.92572 A42 1.92365 0.00038 0.00122 0.00101 0.00309 1.92674 A43 1.93877 0.00028 -0.00063 0.00203 0.00246 1.94123 A44 1.92688 0.00015 0.00204 -0.00018 0.00249 1.92937 A45 1.85362 -0.00023 0.00023 -0.00100 -0.00115 1.85247 A46 2.47257 -0.00045 0.00251 -0.00457 -0.00002 2.47255 A47 1.64830 0.00006 -0.00040 0.00028 -0.00026 1.64804 A48 2.14626 0.00043 -0.00112 0.00326 0.00060 2.14685 A49 1.49362 -0.00010 0.00065 -0.00042 0.00037 1.49398 A50 2.10675 0.00001 0.00141 0.00159 0.00450 2.11125 A51 1.95493 -0.00001 -0.00069 -0.00202 -0.00310 1.95184 A52 1.95329 0.00024 0.00521 0.00175 0.00454 1.95783 A53 1.98455 -0.00003 -0.00474 0.00164 -0.00190 1.98265 A54 1.93371 -0.00009 -0.00161 -0.00176 -0.00338 1.93033 A55 1.96194 -0.00033 -0.00575 -0.00135 -0.01405 1.94788 A56 1.91303 0.00004 -0.00183 0.00038 0.00049 1.91352 A57 1.91789 0.00009 0.00461 0.00060 0.00738 1.92527 A58 1.91294 0.00034 0.00136 -0.00039 0.00294 1.91588 A59 1.90232 0.00006 0.00228 0.00076 0.00527 1.90758 A60 1.85248 -0.00018 -0.00027 0.00008 -0.00125 1.85123 A61 1.98932 0.00005 -0.01537 -0.00109 -0.02101 1.96831 A62 1.89711 -0.00001 0.00097 0.00177 0.00396 1.90107 A63 1.91137 -0.00012 0.00882 -0.00176 0.00852 1.91989 A64 1.89885 0.00017 0.00299 0.00124 0.00500 1.90384 A65 1.90580 -0.00003 0.00388 -0.00083 0.00505 1.91084 A66 1.85672 -0.00006 -0.00037 0.00084 -0.00029 1.85643 D1 -0.49920 -0.00019 -0.12467 -0.01782 -0.14192 -0.64113 D2 1.63276 -0.00014 -0.12965 -0.01877 -0.14859 1.48417 D3 -2.62984 -0.00013 -0.12786 -0.01870 -0.14565 -2.77549 D4 1.62056 -0.00006 -0.13178 -0.01566 -0.14774 1.47281 D5 -2.53066 -0.00001 -0.13676 -0.01662 -0.15441 -2.68507 D6 -0.51008 0.00001 -0.13496 -0.01654 -0.15147 -0.66155 D7 -2.64269 -0.00004 -0.12832 -0.01446 -0.14237 -2.78505 D8 -0.51072 0.00001 -0.13330 -0.01542 -0.14904 -0.65976 D9 1.50986 0.00002 -0.13151 -0.01534 -0.14609 1.36377 D10 1.10354 0.00026 0.06443 0.00669 0.06973 1.17326 D11 -3.04994 0.00017 0.06081 0.00780 0.06783 -2.98211 D12 -1.01699 0.00015 0.06345 0.00893 0.07193 -0.94506 D13 -1.01693 0.00002 0.07057 0.00471 0.07494 -0.94199 D14 1.11278 -0.00007 0.06694 0.00582 0.07304 1.18582 D15 -3.13746 -0.00008 0.06958 0.00695 0.07715 -3.06031 D16 -3.03901 0.00016 0.06567 0.00362 0.06819 -2.97082 D17 -0.90930 0.00008 0.06205 0.00473 0.06629 -0.84301 D18 1.12365 0.00006 0.06469 0.00585 0.07040 1.19404 D19 -0.39069 0.00014 0.09462 0.01789 0.11230 -0.27839 D20 -2.10639 0.00012 0.09052 0.01640 0.10736 -1.99903 D21 1.84248 0.00022 0.09108 0.02063 0.11114 1.95362 D22 -2.52206 -0.00010 0.09779 0.01911 0.11735 -2.40471 D23 2.04543 -0.00012 0.09368 0.01763 0.11241 2.15784 D24 -0.28888 -0.00001 0.09424 0.02185 0.11619 -0.17270 D25 1.73145 0.00006 0.09677 0.01843 0.11454 1.84599 D26 0.01575 0.00004 0.09267 0.01694 0.10960 0.12535 D27 -2.31856 0.00015 0.09322 0.02117 0.11338 -2.20518 D28 0.86524 0.00009 0.00475 -0.00665 -0.00329 0.86194 D29 -2.12458 0.00003 -0.00162 -0.00076 -0.00369 -2.12827 D30 2.98728 0.00005 0.00677 -0.00546 0.00124 2.98851 D31 -0.00254 -0.00001 0.00040 0.00043 0.00084 -0.00170 D32 -1.34191 0.00006 0.00618 -0.00709 -0.00123 -1.34314 D33 1.95146 0.00000 -0.00019 -0.00120 -0.00163 1.94983 D34 1.97526 0.00021 0.00560 0.00187 0.00499 1.98025 D35 0.00441 -0.00001 -0.00116 -0.00020 -0.00136 0.00305 D36 -2.32159 0.00013 0.00070 0.00328 0.00279 -2.31880 D37 0.00222 0.00001 -0.00035 -0.00037 -0.00073 0.00148 D38 -1.96863 -0.00021 -0.00711 -0.00244 -0.00708 -1.97571 D39 1.98855 -0.00007 -0.00525 0.00104 -0.00293 1.98562 D40 -1.98134 0.00004 0.00471 -0.00261 0.00082 -1.98051 D41 2.33100 -0.00018 -0.00205 -0.00468 -0.00552 2.32548 D42 0.00500 -0.00004 -0.00019 -0.00119 -0.00137 0.00363 D43 -0.28847 0.00000 -0.06549 -0.00475 -0.06972 -0.35818 D44 1.83380 -0.00021 -0.06747 -0.00507 -0.07233 1.76147 D45 -2.39736 -0.00022 -0.06618 -0.00526 -0.07064 -2.46800 D46 2.60759 0.00026 -0.05582 -0.01310 -0.06916 2.53843 D47 -1.55332 0.00005 -0.05780 -0.01342 -0.07178 -1.62510 D48 0.49870 0.00004 -0.05651 -0.01360 -0.07008 0.42862 D49 2.93564 0.00029 0.00843 -0.00630 0.00123 2.93687 D50 0.00261 0.00002 -0.00041 -0.00044 -0.00087 0.00175 D51 -0.00006 0.00003 0.00045 0.00029 0.00071 0.00065 D52 -2.93309 -0.00025 -0.00839 0.00615 -0.00138 -2.93447 D53 -0.66214 -0.00006 0.03502 0.00517 0.04093 -0.62121 D54 -2.79241 -0.00004 0.03702 0.00359 0.04088 -2.75153 D55 1.45880 -0.00005 0.03519 0.00287 0.03800 1.49680 D56 -2.79303 -0.00006 0.03783 0.00377 0.04236 -2.75067 D57 1.35989 -0.00004 0.03983 0.00219 0.04231 1.40220 D58 -0.67209 -0.00004 0.03800 0.00147 0.03943 -0.63266 D59 1.44872 0.00000 0.03617 0.00485 0.04131 1.49003 D60 -0.68154 0.00002 0.03817 0.00327 0.04126 -0.64028 D61 -2.71352 0.00002 0.03634 0.00255 0.03838 -2.67514 D62 0.64612 0.00010 -0.03781 -0.00386 -0.04235 0.60378 D63 2.77487 0.00008 -0.04033 -0.00251 -0.04357 2.73131 D64 -1.46735 0.00003 -0.03872 -0.00344 -0.04243 -1.50978 D65 2.77537 0.00007 -0.04032 -0.00222 -0.04278 2.73259 D66 -1.37907 0.00006 -0.04284 -0.00088 -0.04399 -1.42306 D67 0.66189 0.00001 -0.04123 -0.00181 -0.04285 0.61904 D68 -1.47633 0.00007 -0.03867 -0.00146 -0.04005 -1.51639 D69 0.65241 0.00006 -0.04119 -0.00011 -0.04127 0.61114 D70 2.69338 0.00000 -0.03959 -0.00105 -0.04013 2.65325 D71 -1.09704 -0.00029 -0.06126 -0.00768 -0.06754 -1.16458 D72 1.02390 -0.00005 -0.06708 -0.00553 -0.07226 0.95163 D73 3.04565 -0.00019 -0.06225 -0.00450 -0.06565 2.98000 D74 3.05768 -0.00021 -0.05699 -0.00910 -0.06531 2.99237 D75 -1.10457 0.00003 -0.06281 -0.00696 -0.07003 -1.17461 D76 0.91718 -0.00011 -0.05798 -0.00592 -0.06342 0.85376 D77 1.02514 -0.00018 -0.05958 -0.01006 -0.06918 0.95596 D78 -3.13711 0.00006 -0.06540 -0.00791 -0.07391 3.07217 D79 -1.11536 -0.00009 -0.06057 -0.00688 -0.06729 -1.18265 D80 -2.58747 -0.00030 0.05586 0.01095 0.06707 -2.52040 D81 0.30551 -0.00004 0.06657 0.00339 0.06947 0.37499 D82 1.57563 -0.00011 0.05745 0.01117 0.06918 1.64482 D83 -1.81458 0.00015 0.06816 0.00361 0.07159 -1.74299 D84 -0.47598 -0.00010 0.05626 0.01126 0.06750 -0.40848 D85 2.41700 0.00017 0.06697 0.00370 0.06991 2.48691 D86 -0.00254 -0.00001 0.00039 0.00043 0.00084 -0.00170 D87 2.11624 -0.00001 0.00300 0.00225 0.00662 2.12286 D88 -1.95942 0.00004 0.00129 0.00268 0.00425 -1.95517 D89 -2.99046 -0.00008 -0.00661 0.00594 -0.00063 -2.99108 D90 -0.87168 -0.00008 -0.00401 0.00776 0.00516 -0.86652 D91 1.33585 -0.00003 -0.00572 0.00819 0.00279 1.33863 D92 2.09930 -0.00015 -0.09025 -0.01717 -0.10780 1.99150 D93 -2.05191 0.00008 -0.09380 -0.01831 -0.11318 -2.16510 D94 -0.02254 -0.00007 -0.09251 -0.01765 -0.11014 -0.13268 D95 0.38574 -0.00019 -0.09520 -0.01857 -0.11351 0.27222 D96 2.51771 0.00005 -0.09875 -0.01972 -0.11890 2.39881 D97 -1.73611 -0.00010 -0.09747 -0.01906 -0.11585 -1.85196 D98 -1.84913 -0.00026 -0.09172 -0.02075 -0.11185 -1.96097 D99 0.28284 -0.00002 -0.09527 -0.02189 -0.11723 0.16562 D100 2.31221 -0.00017 -0.09398 -0.02123 -0.11418 2.19803 D101 0.50409 0.00018 0.12385 0.01830 0.14161 0.64571 D102 -1.61588 0.00004 0.13079 0.01585 0.14695 -1.46893 D103 2.64764 0.00004 0.12751 0.01462 0.14174 2.78937 D104 -1.62793 0.00012 0.12921 0.01901 0.14840 -1.47952 D105 2.53529 -0.00002 0.13614 0.01656 0.15374 2.68903 D106 0.51562 -0.00003 0.13286 0.01533 0.14853 0.66415 D107 2.63479 0.00011 0.12747 0.01870 0.14529 2.78008 D108 0.51482 -0.00002 0.13440 0.01626 0.15062 0.66545 D109 -1.50485 -0.00003 0.13113 0.01502 0.14541 -1.35944 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.445098 0.001800 NO RMS Displacement 0.090573 0.001200 NO Predicted change in Energy=-1.358229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.471863 -0.278419 -0.846039 2 6 0 -2.680932 -1.029205 0.246494 3 6 0 -1.919764 -0.064906 1.150187 4 6 0 -1.803653 1.341967 0.534956 5 6 0 -2.955588 2.073683 -0.018101 6 6 0 -4.067209 1.047729 -0.341324 7 1 0 -2.798651 -0.068442 -1.701105 8 1 0 -3.372311 -1.641723 0.854449 9 1 0 -3.328345 2.835587 0.694076 10 1 0 -4.754440 1.466515 -1.097843 11 6 0 1.834098 1.107205 -0.248956 12 6 0 0.697145 2.111104 0.055445 13 6 0 -0.460706 1.355482 0.561901 14 6 0 -0.340137 -0.049458 1.179152 15 6 0 0.470252 -0.996849 0.300253 16 6 0 1.277506 -0.229823 -0.768610 17 1 0 2.525876 1.542150 -0.992465 18 1 0 1.036773 2.865630 0.791806 19 1 0 1.155943 -1.593202 0.930360 20 1 0 0.625249 -0.032227 -1.642704 21 1 0 -1.979149 -1.743180 -0.233179 22 1 0 -4.274248 -0.929732 -1.234688 23 1 0 -4.674324 0.860897 0.563379 24 1 0 -2.661556 2.625829 -0.934284 25 1 0 0.423860 2.674884 -0.860029 26 1 0 2.428659 0.930797 0.665908 27 1 0 2.102811 -0.866127 -1.133770 28 1 0 -0.200159 -1.726573 -0.200007 29 1 0 0.051107 -0.046564 2.210129 30 1 0 -2.347030 -0.066298 2.166827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543658 0.000000 3 C 2.537621 1.525094 0.000000 4 C 2.704759 2.544658 1.539897 0.000000 5 C 2.546449 3.126237 2.647903 1.472493 0.000000 6 C 1.538779 2.565336 2.841493 2.445021 1.546853 7 H 1.108352 2.174871 2.983676 2.824756 2.728705 8 H 2.181781 1.105800 2.164188 3.386026 3.839172 9 H 3.477007 3.944120 3.256531 2.140304 1.107538 10 H 2.180184 3.512164 3.928648 3.374713 2.184116 11 C 5.516311 5.019483 4.174078 3.728655 4.891674 12 C 4.889082 4.616215 3.575149 2.659980 3.653665 13 C 3.703916 3.273471 2.119536 1.343286 2.660198 14 C 3.736513 2.703530 1.579968 2.119654 3.575155 15 C 4.167781 3.151808 2.702422 3.270442 4.611497 16 C 4.750249 4.163974 3.732495 3.696397 4.877345 17 H 6.269672 5.937822 5.190115 4.595423 5.592706 18 H 5.735449 5.411879 4.178228 3.233503 4.149949 19 H 5.128435 3.937940 3.441510 4.186977 5.590198 20 H 4.181102 3.936224 3.778677 3.539799 4.460559 21 H 2.179293 1.110111 2.175738 3.184174 3.945648 22 H 1.104119 2.177717 3.461091 3.794219 3.498493 23 H 2.174951 2.765233 2.964634 2.910840 2.182435 24 H 3.016461 3.841078 3.483580 2.131424 1.109375 25 H 4.888646 4.958266 4.127952 2.946942 3.534255 26 H 6.210020 5.488664 4.487174 4.254254 5.546547 27 H 5.612948 4.981557 4.694627 4.787566 5.956056 28 H 3.635733 2.615323 2.746125 3.539393 4.697598 29 H 4.669608 3.505065 2.237889 2.859083 4.301241 30 H 3.222981 2.174020 1.102776 2.222942 3.118296 6 7 8 9 10 6 C 0.000000 7 H 2.168889 0.000000 8 H 3.024221 3.055348 0.000000 9 H 2.194176 3.801427 4.480397 0.000000 10 H 1.104531 2.558345 3.922100 2.668160 0.000000 11 C 5.902329 4.995322 5.990059 5.525163 6.652709 12 C 4.897679 4.478446 5.593085 4.139721 5.609398 13 C 3.730602 3.551724 4.188827 3.229789 4.604696 14 C 4.172138 3.786889 3.440178 4.181886 5.193164 15 C 5.018015 3.943742 3.935516 5.410360 5.943083 16 C 5.511868 4.184573 5.123337 5.722766 6.274578 17 H 6.643583 5.607741 6.952463 6.228106 7.281471 18 H 5.535285 5.434506 6.305568 4.366315 6.250315 19 H 5.989409 4.988819 4.529151 6.307047 6.957593 20 H 4.987891 3.424589 4.980636 5.414407 5.611074 21 H 3.487243 2.373001 1.770347 4.862637 4.330361 22 H 2.179752 1.771088 2.384305 4.335031 2.447716 23 H 1.105434 3.083782 2.836030 2.393353 1.769986 24 H 2.194962 2.804622 4.681532 1.772051 2.398108 25 H 4.804830 4.314838 5.998621 4.064494 5.322734 26 H 6.574533 5.824603 6.348596 6.064001 7.415842 27 H 6.508453 4.998249 5.876353 6.822108 7.243231 28 H 4.761386 3.428535 3.343894 5.603412 5.634127 29 H 4.966681 4.839354 4.012754 4.693176 6.027053 30 H 3.238965 3.894209 2.292489 3.398956 4.336266 11 12 13 14 15 11 C 0.000000 12 C 1.546977 0.000000 13 C 2.446478 1.472441 0.000000 14 C 2.846868 2.647018 1.539283 0.000000 15 C 2.566856 3.125826 2.543345 1.525366 0.000000 16 C 1.538661 2.548691 2.702745 2.538322 1.543521 17 H 1.104780 2.183135 3.372027 3.932323 3.513292 18 H 2.193393 1.107648 2.139123 3.247100 3.934630 19 H 3.023719 3.833779 3.382906 2.164093 1.105823 20 H 2.168445 2.735461 2.822289 2.982472 2.174766 21 H 4.760861 4.701209 3.541120 2.747678 2.615555 22 H 6.514036 5.968742 4.795106 4.698802 4.987066 23 H 6.563544 5.538384 4.242546 4.471365 5.476050 24 H 4.794455 3.539121 2.948914 4.124653 4.945311 25 H 2.195404 1.109335 2.131939 3.487691 3.850978 26 H 1.105260 2.182643 2.922260 2.981703 2.772162 27 H 2.179252 3.500576 3.792422 3.461871 2.176869 28 H 3.488681 3.949453 3.185506 2.175864 1.110049 29 H 3.249206 3.116980 2.223587 1.102721 2.174017 30 H 4.969401 4.297210 2.855777 2.236830 3.505296 16 17 18 19 20 16 C 0.000000 17 H 2.179088 0.000000 18 H 3.474864 2.674443 0.000000 19 H 2.181761 3.924844 4.462576 0.000000 20 H 1.108389 2.552226 3.807068 3.055969 0.000000 21 H 3.630804 5.627180 5.602456 3.347405 3.420089 22 H 5.615076 7.239514 6.835086 5.883418 4.997706 23 H 6.195817 7.397813 6.057042 6.336347 5.809470 24 H 4.868101 5.299736 4.088341 5.987523 4.286048 25 H 3.028926 2.391463 1.772175 4.685937 2.825171 26 H 2.174864 1.770142 2.386792 2.839069 3.083730 27 H 1.104243 2.449234 4.332469 2.384498 1.771325 28 H 2.178776 4.329411 4.858191 1.770461 2.373496 29 H 3.226535 4.347999 3.385860 2.291410 3.895404 30 H 4.666990 6.026063 4.683696 4.016355 4.831990 21 22 23 24 25 21 H 0.000000 22 H 2.632906 0.000000 23 H 3.831408 2.568941 0.000000 24 H 4.477216 3.915742 3.067444 0.000000 25 H 5.068204 5.933452 5.595366 3.086700 0.000000 26 H 5.233286 7.211297 7.104067 5.598575 3.064236 27 H 4.271145 6.378174 7.196699 5.910393 3.928431 28 H 1.779377 4.278285 5.224549 5.053814 4.494202 29 H 3.601417 5.599594 5.085761 4.938377 4.119599 30 H 2.950814 4.003747 2.974396 4.118660 4.934954 26 27 28 29 30 26 H 0.000000 27 H 2.563972 0.000000 28 H 3.836940 2.629819 0.000000 29 H 2.998768 4.007847 2.948613 0.000000 30 H 5.104328 5.597745 3.601038 2.398609 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 -2.378605 -0.711564 -0.949733 2 6 0 -1.577437 -1.523220 0.090566 3 6 0 -0.790704 -0.612347 1.027195 4 6 0 -0.669845 0.821967 0.480003 5 6 0 -1.823013 1.591527 -0.016196 6 6 0 -2.950962 0.593899 -0.370065 7 1 0 -1.717743 -0.466326 -1.805047 8 1 0 -2.264995 -2.158105 0.679617 9 1 0 -2.175406 2.321003 0.739003 10 1 0 -3.646345 1.056351 -1.092955 11 6 0 2.951360 0.590018 -0.377865 12 6 0 1.830633 1.588924 -0.004644 13 6 0 0.673434 0.820771 0.484144 14 6 0 0.789262 -0.614067 1.029319 15 6 0 1.574371 -1.524915 0.090862 16 6 0 2.371642 -0.714111 -0.952887 17 1 0 3.635103 1.054245 -1.111027 18 1 0 2.190811 2.302748 0.761914 19 1 0 2.264156 -2.158451 0.678802 20 1 0 1.706846 -0.467109 -1.804686 21 1 0 -0.891630 -2.219584 -0.435829 22 1 0 -3.194444 -1.334874 -1.355900 23 1 0 -3.544650 0.368667 0.534804 24 1 0 -1.538595 2.185291 -0.909092 25 1 0 1.547986 2.199917 -0.886359 26 1 0 3.559391 0.362739 0.516698 27 1 0 3.183725 -1.339786 -1.363259 28 1 0 0.887743 -2.222337 -0.432925 29 1 0 1.197919 -0.665983 2.052206 30 1 0 -1.200681 -0.659691 2.049835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7337513 0.7222539 0.6109536 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 420.6920973013 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002624 0.000003 -0.000155 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.109503488806E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000140492 -0.000737295 0.000329214 2 6 -0.000326433 -0.000048801 -0.000537931 3 6 -0.000030877 0.001087847 -0.000188447 4 6 -0.000080483 -0.000864920 0.000908758 5 6 0.000300935 0.000027004 -0.000466131 6 6 0.000122218 0.000944382 -0.001034334 7 1 -0.000239465 -0.000234363 0.000012620 8 1 0.000185332 0.000030273 -0.000230444 9 1 -0.000033589 0.000059083 0.000042165 10 1 0.000168268 -0.000066876 0.000114847 11 6 -0.000127092 0.000972179 -0.001064840 12 6 -0.000340361 0.000073485 -0.000507058 13 6 0.000164377 -0.000724078 0.000698836 14 6 0.000091566 0.000718215 -0.000252351 15 6 0.000383155 0.000057343 -0.000389492 16 6 -0.000165848 -0.000756824 0.000245816 17 1 -0.000102178 -0.000106704 0.000193428 18 1 0.000028731 0.000137273 0.000005360 19 1 -0.000164941 0.000030453 -0.000262148 20 1 0.000210459 -0.000232511 0.000041516 21 1 0.000223779 0.000041708 0.000098854 22 1 -0.000281329 0.000033376 0.000075913 23 1 -0.000142600 -0.000008283 0.000251920 24 1 -0.000144724 -0.000017805 0.000383861 25 1 0.000133145 -0.000096532 0.000399667 26 1 0.000086827 -0.000041949 0.000322638 27 1 0.000280062 0.000074237 0.000030360 28 1 -0.000251485 0.000003786 0.000096624 29 1 -0.000103573 -0.000151305 0.000332274 30 1 0.000015632 -0.000202396 0.000348504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087847 RMS 0.000378779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756526 RMS 0.000178021 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 27 28 DE= -4.13D-05 DEPred=-1.36D-04 R= 3.04D-01 Trust test= 3.04D-01 RLast= 8.95D-01 DXMaxT set to 2.24D+00 ITU= 0 1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00330 0.01031 0.01596 0.01852 Eigenvalues --- 0.02087 0.02177 0.02401 0.03356 0.03488 Eigenvalues --- 0.03902 0.03991 0.04178 0.04932 0.05294 Eigenvalues --- 0.05491 0.05568 0.05883 0.05959 0.06112 Eigenvalues --- 0.06146 0.06161 0.06422 0.06610 0.06798 Eigenvalues --- 0.06954 0.07085 0.07405 0.08013 0.08092 Eigenvalues --- 0.08208 0.09007 0.09027 0.09084 0.09105 Eigenvalues --- 0.09227 0.09267 0.09284 0.09495 0.09591 Eigenvalues --- 0.09690 0.09831 0.10452 0.12364 0.12575 Eigenvalues --- 0.12598 0.13151 0.18335 0.18420 0.18858 Eigenvalues --- 0.19461 0.21895 0.29509 0.32151 0.33821 Eigenvalues --- 0.35589 0.36784 0.36872 0.37192 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37238 0.37277 Eigenvalues --- 0.37530 0.37656 0.38503 0.41474 0.41791 Eigenvalues --- 0.42088 0.42830 0.45146 0.45466 0.46466 Eigenvalues --- 0.46493 0.46534 0.52522 0.67300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.28961273D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84340 -0.51458 0.03232 0.87975 -0.24089 Iteration 1 RMS(Cart)= 0.10277035 RMS(Int)= 0.00517016 Iteration 2 RMS(Cart)= 0.00682197 RMS(Int)= 0.00123192 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00123178 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91709 -0.00007 0.00025 0.00087 0.00184 2.91893 R2 2.90787 0.00048 0.00153 -0.00003 0.00116 2.90903 R3 2.09448 -0.00020 -0.00062 -0.00041 -0.00103 2.09345 R4 2.08648 0.00016 0.00159 0.00045 0.00204 2.08853 R5 2.88201 0.00052 -0.00062 -0.00014 0.00017 2.88218 R6 2.08966 -0.00026 -0.00109 -0.00032 -0.00140 2.08826 R7 2.09780 0.00007 0.00145 0.00024 0.00170 2.09950 R8 2.90998 -0.00076 -0.00451 -0.00074 -0.00532 2.90466 R9 2.98571 0.00034 0.00459 -0.00050 0.00452 2.99023 R10 2.08394 0.00032 0.00028 0.00034 0.00062 2.08456 R11 2.78261 0.00016 -0.00118 0.00013 -0.00164 2.78097 R12 2.53844 -0.00022 -0.00015 0.00020 -0.00038 2.53807 R13 2.92313 -0.00003 -0.00324 0.00036 -0.00356 2.91956 R14 2.09294 0.00008 0.00002 0.00060 0.00063 2.09357 R15 2.09641 -0.00036 -0.00030 -0.00027 -0.00057 2.09584 R16 2.08726 -0.00021 -0.00039 -0.00007 -0.00046 2.08680 R17 2.08897 0.00029 0.00203 0.00039 0.00242 2.09138 R18 2.92336 -0.00001 -0.00321 0.00031 -0.00361 2.91975 R19 2.90765 0.00050 0.00142 0.00010 0.00113 2.90878 R20 2.08773 -0.00024 -0.00064 -0.00008 -0.00072 2.08701 R21 2.08864 0.00032 0.00232 0.00038 0.00270 2.09133 R22 2.78251 0.00011 -0.00115 0.00002 -0.00170 2.78081 R23 2.09315 0.00011 0.00026 0.00057 0.00084 2.09399 R24 2.09634 -0.00041 -0.00065 -0.00028 -0.00092 2.09542 R25 2.90882 -0.00063 -0.00334 -0.00064 -0.00407 2.90476 R26 2.88252 0.00042 -0.00061 -0.00021 0.00014 2.88266 R27 2.08384 0.00027 -0.00034 0.00044 0.00010 2.08394 R28 2.91683 -0.00006 0.00021 0.00085 0.00178 2.91861 R29 2.08970 -0.00027 -0.00122 -0.00028 -0.00150 2.08821 R30 2.09769 0.00011 0.00165 0.00028 0.00193 2.09962 R31 2.09455 -0.00020 -0.00063 -0.00039 -0.00102 2.09353 R32 2.08672 0.00016 0.00152 0.00045 0.00197 2.08869 A1 1.96628 0.00014 0.02085 -0.00085 0.02465 1.99093 A2 1.90386 -0.00017 -0.00409 0.00127 -0.00364 1.90023 A3 1.91195 0.00015 -0.00396 0.00087 -0.00507 1.90688 A4 1.90156 -0.00009 -0.00240 -0.00018 -0.00393 1.89764 A5 1.92056 -0.00005 -0.01048 -0.00049 -0.01238 1.90818 A6 1.85626 0.00000 -0.00135 -0.00061 -0.00116 1.85510 A7 1.94720 0.00002 0.00656 0.00068 0.01409 1.96129 A8 1.91577 0.00010 0.00035 0.00114 -0.00056 1.91521 A9 1.90806 -0.00001 -0.00258 0.00082 -0.00383 1.90423 A10 1.91400 -0.00011 0.00215 -0.00111 -0.00097 1.91303 A11 1.92536 0.00000 -0.00576 -0.00110 -0.00893 1.91643 A12 1.85101 -0.00001 -0.00125 -0.00048 -0.00067 1.85034 A13 1.95904 -0.00003 -0.00582 -0.00063 -0.00414 1.95490 A14 2.11301 0.00006 -0.00110 -0.00116 -0.00374 2.10927 A15 1.93061 -0.00006 0.00209 0.00016 0.00227 1.93288 A16 1.49373 -0.00011 -0.00074 0.00009 -0.00081 1.49291 A17 1.98088 0.00010 0.00542 0.00112 0.00544 1.98632 A18 1.95032 0.00004 -0.00014 0.00052 0.00075 1.95107 A19 2.14727 0.00041 0.00090 0.00052 0.00318 2.15045 A20 1.64743 0.00016 0.00117 -0.00005 0.00128 1.64871 A21 2.47291 -0.00058 -0.00223 -0.00059 -0.00495 2.46796 A22 1.88713 -0.00007 0.00330 -0.00080 0.00525 1.89238 A23 1.94295 0.00005 0.00051 0.00036 -0.00018 1.94277 A24 1.92854 0.00002 -0.00168 0.00015 -0.00216 1.92638 A25 1.92705 -0.00002 -0.00067 -0.00054 -0.00194 1.92511 A26 1.92624 0.00009 -0.00070 0.00152 0.00001 1.92625 A27 1.85237 -0.00007 -0.00092 -0.00064 -0.00117 1.85120 A28 1.94132 0.00007 0.01235 0.00043 0.01478 1.95610 A29 1.92072 0.00001 -0.00407 -0.00012 -0.00496 1.91577 A30 1.91268 -0.00003 -0.00318 -0.00069 -0.00429 1.90840 A31 1.91641 0.00014 -0.00049 -0.00003 -0.00164 1.91477 A32 1.91322 -0.00022 -0.00535 0.00045 -0.00497 1.90825 A33 1.85763 0.00003 0.00004 -0.00006 0.00031 1.85794 A34 1.94389 0.00007 0.01177 0.00035 0.01406 1.95795 A35 1.91468 0.00014 0.00039 0.00000 -0.00071 1.91397 A36 1.91353 -0.00021 -0.00572 0.00039 -0.00539 1.90814 A37 1.91912 0.00000 -0.00363 0.00000 -0.00436 1.91476 A38 1.91288 -0.00003 -0.00340 -0.00068 -0.00450 1.90838 A39 1.85778 0.00002 -0.00009 -0.00008 0.00016 1.85793 A40 1.88871 -0.00011 0.00266 -0.00095 0.00442 1.89313 A41 1.92572 0.00000 -0.00092 -0.00025 -0.00191 1.92381 A42 1.92674 0.00010 -0.00018 0.00137 0.00040 1.92713 A43 1.94123 0.00006 0.00047 0.00050 -0.00005 1.94118 A44 1.92937 0.00004 -0.00111 0.00001 -0.00174 1.92762 A45 1.85247 -0.00008 -0.00103 -0.00063 -0.00129 1.85118 A46 2.47255 -0.00051 -0.00216 -0.00057 -0.00480 2.46775 A47 1.64804 0.00007 0.00067 -0.00015 0.00066 1.64870 A48 2.14685 0.00043 0.00116 0.00072 0.00360 2.15045 A49 1.49398 -0.00012 -0.00110 0.00011 -0.00113 1.49286 A50 2.11125 0.00009 -0.00205 -0.00061 -0.00415 2.10710 A51 1.95184 0.00001 0.00040 0.00007 0.00083 1.95267 A52 1.95783 -0.00003 -0.00654 -0.00033 -0.00453 1.95330 A53 1.98265 0.00008 0.00566 0.00068 0.00522 1.98786 A54 1.93033 -0.00003 0.00299 0.00014 0.00316 1.93349 A55 1.94788 0.00003 0.00665 0.00055 0.01410 1.96199 A56 1.91352 -0.00009 0.00257 -0.00101 -0.00048 1.91305 A57 1.92527 0.00000 -0.00620 -0.00098 -0.00924 1.91603 A58 1.91588 0.00009 0.00042 0.00102 -0.00059 1.91529 A59 1.90758 -0.00001 -0.00251 0.00082 -0.00380 1.90379 A60 1.85123 -0.00001 -0.00149 -0.00045 -0.00088 1.85035 A61 1.96831 0.00012 0.01998 -0.00109 0.02350 1.99181 A62 1.90107 -0.00008 -0.00203 -0.00007 -0.00346 1.89761 A63 1.91989 -0.00005 -0.01053 -0.00033 -0.01224 1.90765 A64 1.90384 -0.00015 -0.00410 0.00132 -0.00359 1.90026 A65 1.91084 0.00016 -0.00326 0.00084 -0.00440 1.90644 A66 1.85643 -0.00001 -0.00144 -0.00063 -0.00129 1.85514 D1 -0.64113 0.00030 0.16011 0.00182 0.16166 -0.47947 D2 1.48417 0.00024 0.16763 0.00166 0.16955 1.65372 D3 -2.77549 0.00028 0.16486 0.00220 0.16626 -2.60923 D4 1.47281 0.00016 0.16807 0.00192 0.17046 1.64328 D5 -2.68507 0.00011 0.17559 0.00176 0.17836 -2.50672 D6 -0.66155 0.00015 0.17282 0.00230 0.17507 -0.48648 D7 -2.78505 0.00015 0.16208 0.00240 0.16424 -2.62081 D8 -0.65976 0.00010 0.16960 0.00224 0.17213 -0.48762 D9 1.36377 0.00014 0.16683 0.00278 0.16884 1.53261 D10 1.17326 -0.00044 -0.08035 -0.00006 -0.07909 1.09418 D11 -2.98211 -0.00022 -0.07546 0.00011 -0.07463 -3.05675 D12 -0.94506 -0.00019 -0.07956 -0.00045 -0.07961 -1.02467 D13 -0.94199 -0.00026 -0.08737 -0.00099 -0.08802 -1.03000 D14 1.18582 -0.00003 -0.08248 -0.00083 -0.08356 1.10226 D15 -3.06031 -0.00001 -0.08658 -0.00138 -0.08854 3.13434 D16 -2.97082 -0.00018 -0.07877 0.00011 -0.07756 -3.04837 D17 -0.84301 0.00004 -0.07388 0.00028 -0.07310 -0.91611 D18 1.19404 0.00007 -0.07798 -0.00027 -0.07808 1.11597 D19 -0.27839 0.00005 -0.12433 -0.00174 -0.12605 -0.40444 D20 -1.99903 0.00018 -0.11896 -0.00085 -0.12039 -2.11942 D21 1.95362 0.00012 -0.12001 -0.00061 -0.12021 1.83342 D22 -2.40471 -0.00001 -0.13081 -0.00288 -0.13416 -2.53887 D23 2.15784 0.00012 -0.12545 -0.00199 -0.12850 2.02934 D24 -0.17270 0.00005 -0.12650 -0.00175 -0.12831 -0.30101 D25 1.84599 0.00006 -0.12722 -0.00100 -0.12762 1.71838 D26 0.12535 0.00018 -0.12185 -0.00011 -0.12195 0.00340 D27 -2.20518 0.00012 -0.12290 0.00013 -0.12177 -2.32695 D28 0.86194 -0.00018 -0.00055 0.00109 0.00189 0.86383 D29 -2.12827 -0.00002 0.00180 0.00178 0.00490 -2.12337 D30 2.98851 -0.00016 -0.00296 -0.00024 -0.00321 2.98531 D31 -0.00170 0.00000 -0.00062 0.00045 -0.00019 -0.00189 D32 -1.34314 -0.00016 -0.00297 0.00047 -0.00224 -1.34539 D33 1.94983 0.00000 -0.00063 0.00116 0.00077 1.95060 D34 1.98025 -0.00009 -0.00697 -0.00128 -0.00587 1.97438 D35 0.00305 0.00001 0.00173 -0.00085 0.00087 0.00392 D36 -2.31880 -0.00005 -0.00128 -0.00049 -0.00060 -2.31940 D37 0.00148 0.00000 0.00054 -0.00039 0.00017 0.00165 D38 -1.97571 0.00010 0.00924 0.00004 0.00690 -1.96881 D39 1.98562 0.00004 0.00623 0.00040 0.00543 1.99105 D40 -1.98051 -0.00007 -0.00498 -0.00168 -0.00545 -1.98597 D41 2.32548 0.00003 0.00372 -0.00126 0.00128 2.32676 D42 0.00363 -0.00003 0.00071 -0.00090 -0.00019 0.00344 D43 -0.35818 0.00008 0.08104 0.00035 0.08101 -0.27718 D44 1.76147 0.00004 0.08271 -0.00063 0.08194 1.84341 D45 -2.46800 -0.00001 0.08082 -0.00110 0.07900 -2.38900 D46 2.53843 0.00000 0.07795 -0.00059 0.07767 2.61610 D47 -1.62510 -0.00004 0.07961 -0.00157 0.07860 -1.54650 D48 0.42862 -0.00008 0.07773 -0.00204 0.07566 0.50428 D49 2.93687 0.00000 -0.00291 -0.00034 -0.00239 2.93448 D50 0.00175 0.00000 0.00064 -0.00046 0.00020 0.00194 D51 0.00065 0.00001 -0.00042 0.00038 -0.00003 0.00062 D52 -2.93447 0.00001 0.00314 0.00026 0.00256 -2.93191 D53 -0.62121 0.00012 -0.04516 -0.00153 -0.04741 -0.66863 D54 -2.75153 -0.00003 -0.04802 -0.00164 -0.04993 -2.80146 D55 1.49680 -0.00001 -0.04473 -0.00181 -0.04649 1.45031 D56 -2.75067 0.00012 -0.04752 -0.00112 -0.04936 -2.80003 D57 1.40220 -0.00003 -0.05038 -0.00123 -0.05188 1.35032 D58 -0.63266 -0.00002 -0.04709 -0.00140 -0.04844 -0.68110 D59 1.49003 0.00016 -0.04556 -0.00093 -0.04675 1.44328 D60 -0.64028 0.00001 -0.04842 -0.00105 -0.04927 -0.68955 D61 -2.67514 0.00003 -0.04513 -0.00122 -0.04583 -2.72097 D62 0.60378 -0.00008 0.04810 0.00256 0.05135 0.65513 D63 2.73131 -0.00008 0.04982 0.00242 0.05294 2.78424 D64 -1.50978 -0.00013 0.04789 0.00232 0.05044 -1.45933 D65 2.73259 0.00006 0.05174 0.00280 0.05478 2.78737 D66 -1.42306 0.00006 0.05346 0.00265 0.05637 -1.36670 D67 0.61904 0.00002 0.05153 0.00255 0.05387 0.67291 D68 -1.51639 0.00005 0.04859 0.00293 0.05146 -1.46493 D69 0.61114 0.00005 0.05031 0.00278 0.05304 0.66419 D70 2.65325 0.00000 0.04838 0.00268 0.05055 2.70380 D71 -1.16458 0.00039 0.07653 -0.00072 0.07449 -1.09009 D72 0.95163 0.00022 0.08323 0.00019 0.08307 1.03470 D73 2.98000 0.00014 0.07471 -0.00080 0.07282 3.05282 D74 2.99237 0.00016 0.07061 -0.00096 0.06894 3.06130 D75 -1.17461 -0.00001 0.07732 -0.00005 0.07752 -1.09709 D76 0.85376 -0.00009 0.06879 -0.00103 0.06727 0.92103 D77 0.95596 0.00015 0.07473 -0.00046 0.07387 1.02982 D78 3.07217 -0.00002 0.08144 0.00044 0.08245 -3.12857 D79 -1.18265 -0.00010 0.07292 -0.00054 0.07219 -1.11045 D80 -2.52040 -0.00003 -0.07714 -0.00161 -0.07909 -2.59949 D81 0.37499 -0.00011 -0.08155 -0.00159 -0.08278 0.29221 D82 1.64482 0.00000 -0.07803 -0.00099 -0.07959 1.56523 D83 -1.74299 -0.00007 -0.08244 -0.00097 -0.08328 -1.82626 D84 -0.40848 0.00005 -0.07634 -0.00052 -0.07685 -0.48533 D85 2.48691 -0.00003 -0.08075 -0.00050 -0.08055 2.40636 D86 -0.00170 0.00000 -0.00062 0.00045 -0.00019 -0.00189 D87 2.12286 0.00004 -0.00431 -0.00022 -0.00591 2.11695 D88 -1.95517 0.00004 -0.00108 0.00026 -0.00109 -1.95626 D89 -2.99108 0.00014 0.00247 0.00054 0.00302 -2.98807 D90 -0.86652 0.00018 -0.00122 -0.00012 -0.00271 -0.86923 D91 1.33863 0.00018 0.00201 0.00036 0.00211 1.34075 D92 1.99150 -0.00020 0.11862 0.00080 0.11997 2.11147 D93 -2.16510 -0.00014 0.12557 0.00177 0.12839 -2.03670 D94 -0.13268 -0.00020 0.12167 0.00006 0.12171 -0.01097 D95 0.27222 -0.00007 0.12532 0.00119 0.12646 0.39868 D96 2.39881 -0.00001 0.13228 0.00215 0.13489 2.53370 D97 -1.85196 -0.00007 0.12838 0.00044 0.12821 -1.72375 D98 -1.96097 -0.00013 0.12055 0.00042 0.12051 -1.84046 D99 0.16562 -0.00007 0.12750 0.00138 0.12894 0.29456 D100 2.19803 -0.00013 0.12360 -0.00032 0.12226 2.32029 D101 0.64571 -0.00029 -0.15929 -0.00141 -0.16044 0.48527 D102 -1.46893 -0.00016 -0.16714 -0.00153 -0.16914 -1.63807 D103 2.78937 -0.00016 -0.16142 -0.00198 -0.16317 2.62621 D104 -1.47952 -0.00025 -0.16746 -0.00121 -0.16895 -1.64847 D105 2.68903 -0.00012 -0.17532 -0.00132 -0.17766 2.51137 D106 0.66415 -0.00012 -0.16959 -0.00178 -0.17168 0.49246 D107 2.78008 -0.00028 -0.16448 -0.00171 -0.16542 2.61466 D108 0.66545 -0.00015 -0.17234 -0.00183 -0.17412 0.49133 D109 -1.35944 -0.00015 -0.16661 -0.00229 -0.16815 -1.52758 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.506137 0.001800 NO RMS Displacement 0.102778 0.001200 NO Predicted change in Energy=-2.550803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606684 -0.288942 -0.788216 2 6 0 -2.676230 -1.029895 0.197240 3 6 0 -1.919807 -0.072797 1.112652 4 6 0 -1.802729 1.334057 0.504642 5 6 0 -2.949844 2.070620 -0.049688 6 6 0 -4.107901 1.073105 -0.275047 7 1 0 -3.066304 -0.132507 -1.742548 8 1 0 -3.266359 -1.737722 0.807060 9 1 0 -3.270991 2.885509 0.628689 10 1 0 -4.831919 1.498847 -0.991979 11 6 0 1.872720 1.132950 -0.179532 12 6 0 0.692381 2.109137 0.023157 13 6 0 -0.459981 1.348077 0.531365 14 6 0 -0.337783 -0.057509 1.141422 15 6 0 0.467129 -0.997358 0.249363 16 6 0 1.410011 -0.236516 -0.708477 17 1 0 2.604275 1.574601 -0.879150 18 1 0 0.979905 2.917548 0.724345 19 1 0 1.054024 -1.692253 0.876873 20 1 0 0.893085 -0.087548 -1.676941 21 1 0 -1.955274 -1.648616 -0.378734 22 1 0 -4.473622 -0.932331 -1.024727 23 1 0 -4.656306 0.927595 0.675159 24 1 0 -2.669775 2.559141 -1.005173 25 1 0 0.435323 2.609011 -0.932661 26 1 0 2.402770 0.994452 0.782040 27 1 0 2.294802 -0.863416 -0.922484 28 1 0 -0.222585 -1.631572 -0.347752 29 1 0 0.054592 -0.064617 2.172007 30 1 0 -2.347711 -0.084321 2.129314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544629 0.000000 3 C 2.550602 1.525185 0.000000 4 C 2.749521 2.538852 1.537082 0.000000 5 C 2.558202 3.122343 2.646931 1.471625 0.000000 6 C 1.539393 2.587536 2.833118 2.447413 1.544966 7 H 1.107806 2.172612 3.077367 2.966023 2.780846 8 H 2.181671 1.105057 2.162999 3.416065 3.916334 9 H 3.492485 3.983751 3.288083 2.139669 1.107870 10 H 2.176903 3.529273 3.921725 3.382753 2.181065 11 C 5.693518 5.051020 4.184116 3.743990 4.914591 12 C 4.989096 4.607751 3.573705 2.656718 3.643157 13 C 3.784556 3.267743 2.118459 1.343086 2.656898 14 C 3.802997 2.702841 1.582360 2.118493 3.573589 15 C 4.263142 3.143960 2.701396 3.263880 4.601915 16 C 5.017603 4.259946 3.798816 3.776248 4.976466 17 H 6.485143 5.985462 5.210424 4.625410 5.637577 18 H 5.797088 5.406244 4.183453 3.209169 4.093817 19 H 5.144318 3.849080 3.394393 4.178295 5.572135 20 H 4.591113 4.140119 3.961617 3.748023 4.698270 21 H 2.177969 1.111009 2.169953 3.114477 3.863957 22 H 1.105200 2.175624 3.439354 3.822192 3.505755 23 H 2.173277 2.825044 2.946288 2.887420 2.178055 24 H 3.006068 3.785105 3.460453 2.128883 1.109073 25 H 4.975622 4.919357 4.113640 2.949613 3.539612 26 H 6.342424 5.498746 4.464638 4.228297 5.522715 27 H 5.930901 5.098299 4.746555 4.863674 6.072614 28 H 3.667259 2.584455 2.728208 3.466754 4.607928 29 H 4.713617 3.505547 2.240659 2.861125 4.303696 30 H 3.184158 2.175993 1.103103 2.224491 3.123201 6 7 8 9 10 6 C 0.000000 7 H 2.166099 0.000000 8 H 3.127283 3.019477 0.000000 9 H 2.191339 3.843577 4.626673 0.000000 10 H 1.104286 2.518346 4.020311 2.643084 0.000000 11 C 5.981683 5.332763 5.968606 5.493855 6.763589 12 C 4.919858 4.719152 5.575344 4.083839 5.649854 13 C 3.746096 3.762410 4.180181 3.205456 4.632186 14 C 4.183117 3.970861 3.392856 4.186640 5.212571 15 C 5.049032 4.147388 3.846829 5.403155 5.987643 16 C 5.687735 4.595380 5.139932 5.783323 6.484871 17 H 6.757940 5.984575 6.948318 6.205708 7.437436 18 H 5.503320 5.635619 6.301519 4.252093 6.223807 19 H 5.968216 5.125552 4.321186 6.302639 6.951263 20 H 5.321868 3.960187 5.118037 5.611998 5.980091 21 H 3.471645 2.322276 1.770026 4.827453 4.307863 22 H 2.171990 1.770743 2.337003 4.330820 2.457656 23 H 1.106713 3.081758 3.008865 2.398893 1.771022 24 H 2.193079 2.818852 4.701397 1.771294 2.408166 25 H 4.840697 4.520312 5.968514 4.031256 5.383290 26 H 6.596397 6.128160 6.293204 5.982572 7.466075 27 H 6.720408 5.472493 5.889163 6.887570 7.508346 28 H 4.734579 3.504196 3.257210 5.536265 5.608966 29 H 4.960729 5.006830 3.961196 4.705802 6.027704 30 H 3.196695 3.938276 2.307814 3.453145 4.291873 11 12 13 14 15 11 C 0.000000 12 C 1.545064 0.000000 13 C 2.448091 1.471539 0.000000 14 C 2.836976 2.646906 1.537131 0.000000 15 C 2.588021 3.122855 2.537739 1.525440 0.000000 16 C 1.539259 2.559759 2.746818 2.551265 1.544463 17 H 1.104397 2.180648 3.380907 3.924563 3.529293 18 H 2.190640 1.108090 2.138634 3.280430 3.976812 19 H 3.125385 3.912823 3.413970 2.163216 1.105031 20 H 2.165995 2.784967 2.961152 3.075567 2.172520 21 H 4.736067 4.614359 3.470497 2.731076 2.585861 22 H 6.727243 6.085736 4.871447 4.750019 5.102799 23 H 6.587932 5.516304 4.219790 4.453928 5.489657 24 H 4.832180 3.544582 2.951409 4.110099 4.905376 25 H 2.193643 1.108847 2.129530 3.465522 3.795272 26 H 1.106687 2.178039 2.895381 2.957432 2.828030 27 H 2.171545 3.506859 3.820105 3.440886 2.175214 28 H 3.472921 3.868804 3.115687 2.169928 1.111071 29 H 3.204605 3.122425 2.225352 1.102775 2.176408 30 H 4.962314 4.299921 2.858098 2.239746 3.505877 16 17 18 19 20 16 C 0.000000 17 H 2.176129 0.000000 18 H 3.490858 2.648260 0.000000 19 H 2.181566 4.019854 4.612920 0.000000 20 H 1.107849 2.515429 3.847638 3.020422 0.000000 21 H 3.664410 5.606160 5.539126 3.261032 3.497917 22 H 5.933070 7.510162 6.900854 5.894781 5.471800 23 H 6.330072 7.453223 5.977392 6.285871 6.112171 24 H 4.954632 5.366639 4.054609 5.956772 4.488898 25 H 3.016173 2.403585 1.771280 4.707237 2.834595 26 H 2.173129 1.771081 2.392942 3.007738 3.081633 27 H 1.105286 2.457962 4.328590 2.337560 1.770872 28 H 2.177539 4.307327 4.825958 1.770062 2.322816 29 H 3.188087 4.300869 3.441691 2.307691 3.939289 30 H 4.711337 6.027026 4.696614 3.965584 4.999035 21 22 23 24 25 21 H 0.000000 22 H 2.696748 0.000000 23 H 3.878548 2.526323 0.000000 24 H 4.313718 3.929965 3.071118 0.000000 25 H 4.914181 6.053703 5.597940 3.106345 0.000000 26 H 5.227404 7.366252 7.060202 5.601169 3.068851 27 H 4.356070 6.769547 7.353780 6.030568 3.938973 28 H 1.733049 4.361026 5.220495 4.897246 4.330993 29 H 3.613156 5.610415 5.041587 4.939712 4.114876 30 H 2.981834 3.896998 2.910009 4.112983 4.937105 26 27 28 29 30 26 H 0.000000 27 H 2.523635 0.000000 28 H 3.881355 2.693996 0.000000 29 H 2.927042 3.902883 2.980161 0.000000 30 H 5.054301 5.610115 3.611925 2.402763 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 -2.512638 -0.728264 -0.883582 2 6 0 -1.573854 -1.520968 0.052464 3 6 0 -0.791693 -0.612500 0.995386 4 6 0 -0.669517 0.818293 0.447182 5 6 0 -1.817698 1.589995 -0.054649 6 6 0 -2.990220 0.615113 -0.303076 7 1 0 -1.986746 -0.535822 -1.839426 8 1 0 -2.161316 -2.248700 0.641061 9 1 0 -2.118440 2.377718 0.663976 10 1 0 -3.721526 1.079099 -0.988173 11 6 0 2.991458 0.609837 -0.308640 12 6 0 1.825441 1.588211 -0.043288 13 6 0 0.673563 0.817460 0.451231 14 6 0 0.790664 -0.614590 0.997391 15 6 0 1.570105 -1.522743 0.051507 16 6 0 2.504963 -0.730448 -0.888533 17 1 0 3.715897 1.074140 -1.000958 18 1 0 2.133561 2.362269 0.687301 19 1 0 2.159868 -2.250312 0.637952 20 1 0 1.973441 -0.534085 -1.840507 21 1 0 -0.869513 -2.121262 -0.562266 22 1 0 -3.390418 -1.351853 -1.132793 23 1 0 -3.524085 0.433848 0.649260 24 1 0 -1.548456 2.116889 -0.992698 25 1 0 1.557782 2.131929 -0.971873 26 1 0 3.536098 0.424100 0.636677 27 1 0 3.379117 -1.356383 -1.144886 28 1 0 0.863534 -2.123228 -0.560584 29 1 0 1.200256 -0.670680 2.019742 30 1 0 -1.202497 -0.664042 2.017844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7718134 0.7049033 0.5925216 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 419.4425616470 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002065 0.000010 0.000047 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.110106371342E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000787719 0.000406494 -0.000158587 2 6 -0.000711894 0.000367839 0.000609756 3 6 -0.000296086 0.000406512 -0.000384669 4 6 -0.000432403 -0.000465099 -0.000218421 5 6 0.000004375 0.000009391 -0.000153492 6 6 0.000037656 -0.000396152 0.000652356 7 1 0.000015849 0.000062940 0.000047663 8 1 0.000024755 -0.000111127 0.000023559 9 1 -0.000054765 0.000120580 0.000045586 10 1 -0.000101877 0.000002568 -0.000052055 11 6 -0.000010294 -0.000351155 0.000653162 12 6 0.000018611 0.000040023 -0.000039340 13 6 0.000469001 -0.000550870 -0.000306569 14 6 0.000307403 0.000335198 -0.000681124 15 6 0.000655739 0.000361482 0.000711308 16 6 -0.000786933 0.000375245 -0.000224555 17 1 0.000135512 0.000013033 -0.000007536 18 1 0.000033127 0.000162687 -0.000020105 19 1 -0.000010031 -0.000096492 0.000036083 20 1 -0.000035475 0.000074246 0.000069236 21 1 0.000044334 -0.000308543 -0.000167919 22 1 0.000035937 -0.000090378 -0.000128184 23 1 -0.000003347 -0.000023688 0.000003748 24 1 -0.000003470 0.000109540 0.000041553 25 1 -0.000019432 0.000051938 -0.000008998 26 1 -0.000034929 -0.000048327 0.000018106 27 1 -0.000040683 -0.000089884 -0.000158850 28 1 -0.000014691 -0.000326042 -0.000157869 29 1 -0.000009797 -0.000012043 0.000006442 30 1 -0.000003913 -0.000029916 -0.000050286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787719 RMS 0.000288047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364854 RMS 0.000113779 Search for a local minimum. Step number 29 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 24 26 27 28 29 DE= 6.03D-05 DEPred=-2.55D-05 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.02D+00 DXMaxT set to 1.12D+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 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00314 0.00920 0.01567 0.01838 Eigenvalues --- 0.02018 0.02175 0.02379 0.03349 0.03432 Eigenvalues --- 0.03859 0.03896 0.04133 0.04915 0.05188 Eigenvalues --- 0.05406 0.05537 0.05715 0.05944 0.06012 Eigenvalues --- 0.06127 0.06140 0.06358 0.06592 0.06722 Eigenvalues --- 0.06936 0.07061 0.07482 0.07968 0.08149 Eigenvalues --- 0.08279 0.09068 0.09145 0.09199 0.09213 Eigenvalues --- 0.09327 0.09431 0.09453 0.09534 0.09657 Eigenvalues --- 0.09810 0.09961 0.10704 0.12397 0.12678 Eigenvalues --- 0.12712 0.13044 0.17331 0.18760 0.18904 Eigenvalues --- 0.19421 0.21767 0.29450 0.32068 0.32832 Eigenvalues --- 0.34358 0.36787 0.36891 0.37191 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37252 0.37282 Eigenvalues --- 0.37477 0.37648 0.38503 0.41454 0.41744 Eigenvalues --- 0.42154 0.42768 0.45127 0.45278 0.46471 Eigenvalues --- 0.46512 0.46766 0.52437 0.67700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.46879029D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81743 0.60857 -0.44255 -0.21366 0.23020 Iteration 1 RMS(Cart)= 0.04168360 RMS(Int)= 0.00095588 Iteration 2 RMS(Cart)= 0.00109484 RMS(Int)= 0.00051333 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00051333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91893 -0.00036 -0.00126 -0.00030 -0.00126 2.91766 R2 2.90903 -0.00018 -0.00010 0.00008 -0.00014 2.90889 R3 2.09345 -0.00002 -0.00019 -0.00003 -0.00021 2.09324 R4 2.08853 0.00005 -0.00023 -0.00001 -0.00024 2.08829 R5 2.88218 -0.00025 -0.00043 0.00049 0.00043 2.88261 R6 2.08826 0.00007 0.00023 -0.00003 0.00020 2.08846 R7 2.09950 0.00029 0.00014 -0.00013 0.00001 2.09951 R8 2.90466 -0.00033 0.00025 -0.00036 -0.00015 2.90452 R9 2.99023 0.00029 -0.00079 0.00036 -0.00025 2.98997 R10 2.08456 -0.00004 0.00088 -0.00054 0.00034 2.08490 R11 2.78097 -0.00009 0.00071 0.00002 0.00049 2.78146 R12 2.53807 0.00036 0.00028 0.00034 0.00045 2.53852 R13 2.91956 -0.00011 0.00120 -0.00002 0.00090 2.92046 R14 2.09357 0.00013 0.00017 0.00004 0.00021 2.09378 R15 2.09584 0.00001 -0.00037 -0.00012 -0.00050 2.09535 R16 2.08680 0.00010 0.00011 -0.00013 -0.00002 2.08677 R17 2.09138 0.00001 -0.00018 -0.00003 -0.00022 2.09117 R18 2.91975 -0.00011 0.00120 -0.00002 0.00090 2.92065 R19 2.90878 -0.00014 0.00000 0.00010 -0.00005 2.90873 R20 2.08701 0.00010 0.00015 -0.00014 0.00001 2.08702 R21 2.09133 0.00001 -0.00022 -0.00004 -0.00026 2.09108 R22 2.78081 -0.00009 0.00057 0.00012 0.00046 2.78127 R23 2.09399 0.00011 0.00012 0.00001 0.00013 2.09412 R24 2.09542 0.00004 -0.00032 -0.00008 -0.00040 2.09502 R25 2.90476 -0.00032 0.00012 -0.00036 -0.00028 2.90448 R26 2.88266 -0.00030 -0.00046 0.00029 0.00021 2.88288 R27 2.08394 0.00000 0.00099 -0.00043 0.00056 2.08450 R28 2.91861 -0.00034 -0.00124 -0.00027 -0.00122 2.91739 R29 2.08821 0.00008 0.00027 -0.00004 0.00023 2.08843 R30 2.09962 0.00028 0.00011 -0.00014 -0.00003 2.09959 R31 2.09353 -0.00003 -0.00012 -0.00011 -0.00023 2.09330 R32 2.08869 0.00005 -0.00022 0.00000 -0.00022 2.08847 A1 1.99093 -0.00004 -0.00972 -0.00016 -0.00787 1.98306 A2 1.90023 0.00013 0.00190 0.00013 0.00165 1.90188 A3 1.90688 -0.00012 0.00236 -0.00008 0.00144 1.90832 A4 1.89764 0.00007 0.00201 0.00033 0.00180 1.89944 A5 1.90818 -0.00001 0.00414 -0.00020 0.00332 1.91150 A6 1.85510 -0.00002 -0.00017 -0.00001 0.00016 1.85526 A7 1.96129 -0.00012 -0.00725 0.00052 -0.00389 1.95740 A8 1.91521 0.00007 0.00145 -0.00032 0.00031 1.91552 A9 1.90423 -0.00002 0.00254 -0.00032 0.00131 1.90554 A10 1.91303 0.00014 0.00039 0.00078 0.00036 1.91338 A11 1.91643 0.00003 0.00379 -0.00048 0.00243 1.91886 A12 1.85034 -0.00009 -0.00052 -0.00022 -0.00030 1.85004 A13 1.95490 0.00011 0.00153 -0.00055 0.00196 1.95685 A14 2.10927 -0.00004 0.00184 -0.00015 0.00107 2.11034 A15 1.93288 -0.00002 -0.00153 0.00026 -0.00126 1.93162 A16 1.49291 0.00001 0.00019 -0.00002 0.00011 1.49302 A17 1.98632 -0.00005 -0.00065 0.00053 -0.00059 1.98573 A18 1.95107 -0.00001 -0.00093 -0.00009 -0.00086 1.95020 A19 2.15045 -0.00002 -0.00010 0.00035 0.00095 2.15140 A20 1.64871 -0.00001 -0.00025 0.00002 -0.00016 1.64855 A21 2.46796 0.00005 0.00035 -0.00057 -0.00098 2.46699 A22 1.89238 -0.00017 -0.00337 0.00029 -0.00196 1.89041 A23 1.94277 0.00006 0.00105 -0.00036 0.00023 1.94300 A24 1.92638 0.00006 0.00124 0.00017 0.00118 1.92756 A25 1.92511 0.00003 0.00028 0.00016 0.00016 1.92527 A26 1.92625 0.00010 0.00150 -0.00008 0.00106 1.92731 A27 1.85120 -0.00007 -0.00055 -0.00018 -0.00058 1.85062 A28 1.95610 -0.00002 -0.00449 -0.00037 -0.00400 1.95211 A29 1.91577 -0.00001 0.00239 -0.00023 0.00181 1.91758 A30 1.90840 -0.00001 0.00086 -0.00002 0.00069 1.90908 A31 1.91477 -0.00009 0.00051 0.00057 0.00063 1.91539 A32 1.90825 0.00014 0.00111 0.00004 0.00109 1.90933 A33 1.85794 -0.00001 -0.00018 0.00003 0.00000 1.85794 A34 1.95795 -0.00003 -0.00425 -0.00064 -0.00405 1.95390 A35 1.91397 -0.00008 0.00037 0.00067 0.00059 1.91456 A36 1.90814 0.00014 0.00117 0.00011 0.00122 1.90936 A37 1.91476 0.00000 0.00211 -0.00008 0.00171 1.91647 A38 1.90838 -0.00001 0.00097 -0.00005 0.00075 1.90914 A39 1.85793 -0.00001 -0.00018 0.00003 -0.00001 1.85792 A40 1.89313 -0.00016 -0.00340 0.00025 -0.00200 1.89114 A41 1.92381 0.00003 0.00050 0.00026 0.00046 1.92427 A42 1.92713 0.00009 0.00133 -0.00020 0.00078 1.92791 A43 1.94118 0.00007 0.00103 -0.00015 0.00042 1.94160 A44 1.92762 0.00005 0.00120 0.00005 0.00100 1.92862 A45 1.85118 -0.00007 -0.00051 -0.00023 -0.00058 1.85061 A46 2.46775 0.00005 0.00021 -0.00049 -0.00104 2.46671 A47 1.64870 0.00000 -0.00013 0.00000 -0.00007 1.64863 A48 2.15045 -0.00003 0.00003 0.00032 0.00108 2.15153 A49 1.49286 0.00000 0.00018 0.00000 0.00012 1.49298 A50 2.10710 0.00000 0.00237 0.00017 0.00192 2.10902 A51 1.95267 -0.00003 -0.00133 -0.00035 -0.00152 1.95115 A52 1.95330 0.00013 0.00172 -0.00027 0.00243 1.95574 A53 1.98786 -0.00006 -0.00088 0.00027 -0.00109 1.98678 A54 1.93349 -0.00003 -0.00161 0.00016 -0.00144 1.93205 A55 1.96199 -0.00013 -0.00733 0.00043 -0.00407 1.95792 A56 1.91305 0.00014 0.00046 0.00070 0.00035 1.91340 A57 1.91603 0.00003 0.00376 -0.00039 0.00251 1.91854 A58 1.91529 0.00007 0.00131 -0.00031 0.00020 1.91550 A59 1.90379 -0.00002 0.00263 -0.00026 0.00146 1.90525 A60 1.85035 -0.00009 -0.00044 -0.00022 -0.00021 1.85014 A61 1.99181 -0.00004 -0.00945 -0.00034 -0.00783 1.98398 A62 1.89761 0.00007 0.00203 0.00031 0.00181 1.89942 A63 1.90765 -0.00001 0.00397 -0.00012 0.00326 1.91091 A64 1.90026 0.00013 0.00195 0.00015 0.00175 1.90201 A65 1.90644 -0.00012 0.00217 0.00002 0.00136 1.90780 A66 1.85514 -0.00003 -0.00016 -0.00001 0.00016 1.85530 D1 -0.47947 -0.00027 -0.06132 -0.00132 -0.06280 -0.54227 D2 1.65372 -0.00013 -0.06468 -0.00020 -0.06478 1.58894 D3 -2.60923 -0.00021 -0.06306 -0.00082 -0.06422 -2.67344 D4 1.64328 -0.00012 -0.06383 -0.00091 -0.06459 1.57869 D5 -2.50672 0.00002 -0.06720 0.00021 -0.06656 -2.57328 D6 -0.48648 -0.00006 -0.06557 -0.00041 -0.06600 -0.55248 D7 -2.62081 -0.00014 -0.06165 -0.00090 -0.06269 -2.68350 D8 -0.48762 0.00000 -0.06501 0.00023 -0.06467 -0.55229 D9 1.53261 -0.00008 -0.06339 -0.00040 -0.06411 1.46851 D10 1.09418 0.00032 0.02684 0.00019 0.02755 1.12172 D11 -3.05675 0.00020 0.02612 0.00050 0.02690 -3.02984 D12 -1.02467 0.00017 0.02780 0.00039 0.02833 -0.99634 D13 -1.03000 0.00014 0.02940 -0.00012 0.02940 -1.00060 D14 1.10226 0.00001 0.02868 0.00020 0.02876 1.13102 D15 3.13434 -0.00002 0.03036 0.00009 0.03018 -3.11866 D16 -3.04837 0.00013 0.02612 -0.00018 0.02639 -3.02198 D17 -0.91611 0.00000 0.02540 0.00014 0.02575 -0.89036 D18 1.11597 -0.00002 0.02708 0.00003 0.02718 1.14314 D19 -0.40444 0.00008 0.05009 0.00135 0.05151 -0.35293 D20 -2.11942 0.00002 0.04790 0.00181 0.04954 -2.06988 D21 1.83342 0.00008 0.04919 0.00182 0.05125 1.88466 D22 -2.53887 -0.00002 0.05284 0.00085 0.05350 -2.48537 D23 2.02934 -0.00008 0.05065 0.00132 0.05153 2.08087 D24 -0.30101 -0.00002 0.05194 0.00133 0.05324 -0.24777 D25 1.71838 0.00000 0.05105 0.00095 0.05226 1.77063 D26 0.00340 -0.00007 0.04885 0.00141 0.05029 0.05369 D27 -2.32695 0.00000 0.05015 0.00142 0.05200 -2.27495 D28 0.86383 0.00012 -0.00194 -0.00047 -0.00182 0.86201 D29 -2.12337 0.00001 -0.00192 0.00055 -0.00081 -2.12418 D30 2.98531 0.00010 0.00040 -0.00073 -0.00031 2.98500 D31 -0.00189 -0.00001 0.00042 0.00029 0.00071 -0.00118 D32 -1.34539 0.00009 -0.00060 -0.00079 -0.00126 -1.34664 D33 1.95060 -0.00001 -0.00058 0.00023 -0.00025 1.95036 D34 1.97438 0.00013 0.00188 -0.00094 0.00194 1.97632 D35 0.00392 -0.00002 -0.00067 -0.00065 -0.00132 0.00260 D36 -2.31940 0.00006 0.00087 -0.00068 0.00067 -2.31873 D37 0.00165 0.00001 -0.00037 -0.00025 -0.00062 0.00103 D38 -1.96881 -0.00015 -0.00291 0.00003 -0.00388 -1.97269 D39 1.99105 -0.00006 -0.00137 0.00001 -0.00188 1.98917 D40 -1.98597 0.00006 0.00034 -0.00081 0.00006 -1.98591 D41 2.32676 -0.00009 -0.00220 -0.00052 -0.00320 2.32356 D42 0.00344 -0.00001 -0.00066 -0.00054 -0.00121 0.00223 D43 -0.27718 -0.00006 -0.03273 -0.00067 -0.03357 -0.31075 D44 1.84341 -0.00010 -0.03394 -0.00050 -0.03453 1.80887 D45 -2.38900 -0.00011 -0.03319 -0.00085 -0.03436 -2.42336 D46 2.61610 0.00010 -0.03289 -0.00215 -0.03492 2.58119 D47 -1.54650 0.00006 -0.03411 -0.00199 -0.03587 -1.58237 D48 0.50428 0.00005 -0.03335 -0.00233 -0.03570 0.46858 D49 2.93448 0.00014 0.00019 -0.00127 -0.00072 2.93376 D50 0.00194 0.00001 -0.00043 -0.00030 -0.00073 0.00122 D51 0.00062 0.00001 0.00034 -0.00008 0.00026 0.00088 D52 -2.93191 -0.00012 -0.00028 0.00089 0.00025 -2.93166 D53 -0.66863 -0.00007 0.02186 0.00053 0.02204 -0.64659 D54 -2.80146 0.00001 0.02148 0.00067 0.02200 -2.77946 D55 1.45031 0.00000 0.02074 0.00029 0.02102 1.47133 D56 -2.80003 -0.00005 0.02256 0.00069 0.02292 -2.77711 D57 1.35032 0.00003 0.02218 0.00083 0.02289 1.37320 D58 -0.68110 0.00002 0.02144 0.00045 0.02191 -0.65919 D59 1.44328 -0.00004 0.02216 0.00087 0.02289 1.46617 D60 -0.68955 0.00005 0.02178 0.00100 0.02285 -0.66670 D61 -2.72097 0.00003 0.02104 0.00063 0.02188 -2.69910 D62 0.65513 0.00008 -0.02246 0.00059 -0.02154 0.63358 D63 2.78424 0.00008 -0.02306 0.00073 -0.02202 2.76222 D64 -1.45933 0.00006 -0.02259 0.00049 -0.02198 -1.48132 D65 2.78737 0.00000 -0.02235 0.00053 -0.02170 2.76567 D66 -1.36670 0.00000 -0.02295 0.00066 -0.02217 -1.38887 D67 0.67291 -0.00002 -0.02248 0.00043 -0.02213 0.65077 D68 -1.46493 0.00002 -0.02167 0.00100 -0.02067 -1.48560 D69 0.66419 0.00001 -0.02227 0.00114 -0.02115 0.64304 D70 2.70380 0.00000 -0.02180 0.00090 -0.02111 2.68269 D71 -1.09009 -0.00033 -0.02584 -0.00096 -0.02733 -1.11741 D72 1.03470 -0.00014 -0.02814 -0.00076 -0.02903 1.00568 D73 3.05282 -0.00014 -0.02494 -0.00066 -0.02605 3.02677 D74 3.06130 -0.00021 -0.02493 -0.00132 -0.02653 3.03477 D75 -1.09709 -0.00002 -0.02723 -0.00112 -0.02823 -1.12532 D76 0.92103 -0.00002 -0.02403 -0.00102 -0.02526 0.89577 D77 1.02982 -0.00018 -0.02650 -0.00128 -0.02793 1.00189 D78 -3.12857 0.00000 -0.02880 -0.00108 -0.02963 3.12499 D79 -1.11045 0.00001 -0.02560 -0.00099 -0.02666 -1.13711 D80 -2.59949 -0.00014 0.03181 0.00062 0.03229 -2.56720 D81 0.29221 0.00002 0.03255 -0.00060 0.03212 0.32432 D82 1.56523 -0.00011 0.03278 0.00022 0.03277 1.59800 D83 -1.82626 0.00005 0.03352 -0.00099 0.03260 -1.79367 D84 -0.48533 -0.00009 0.03201 0.00056 0.03259 -0.45274 D85 2.40636 0.00007 0.03276 -0.00065 0.03242 2.43878 D86 -0.00189 -0.00001 0.00042 0.00029 0.00071 -0.00118 D87 2.11695 0.00001 0.00336 0.00044 0.00323 2.12018 D88 -1.95626 0.00003 0.00188 0.00065 0.00242 -1.95384 D89 -2.98807 -0.00012 -0.00008 0.00113 0.00102 -2.98705 D90 -0.86923 -0.00010 0.00286 0.00128 0.00354 -0.86569 D91 1.34075 -0.00008 0.00137 0.00150 0.00273 1.34347 D92 2.11147 -0.00001 -0.04808 -0.00167 -0.04958 2.06189 D93 -2.03670 0.00009 -0.05100 -0.00127 -0.05184 -2.08854 D94 -0.01097 0.00008 -0.04908 -0.00136 -0.05046 -0.06143 D95 0.39868 -0.00009 -0.05063 -0.00157 -0.05229 0.34639 D96 2.53370 0.00000 -0.05355 -0.00117 -0.05455 2.47915 D97 -1.72375 -0.00001 -0.05164 -0.00126 -0.05317 -1.77692 D98 -1.84046 -0.00009 -0.04951 -0.00186 -0.05161 -1.89207 D99 0.29456 0.00000 -0.05243 -0.00146 -0.05387 0.24069 D100 2.32029 -0.00001 -0.05051 -0.00154 -0.05249 2.26781 D101 0.48527 0.00028 0.06116 0.00165 0.06296 0.54823 D102 -1.63807 0.00013 0.06345 0.00136 0.06465 -1.57342 D103 2.62621 0.00015 0.06133 0.00127 0.06274 2.68894 D104 -1.64847 0.00014 0.06458 0.00068 0.06515 -1.58333 D105 2.51137 -0.00001 0.06686 0.00039 0.06683 2.57821 D106 0.49246 0.00001 0.06475 0.00030 0.06492 0.55739 D107 2.61466 0.00022 0.06288 0.00126 0.06446 2.67913 D108 0.49133 0.00007 0.06516 0.00097 0.06615 0.55748 D109 -1.52758 0.00009 0.06305 0.00088 0.06424 -1.46335 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.203990 0.001800 NO RMS Displacement 0.041736 0.001200 NO Predicted change in Energy=-1.163070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.553159 -0.284687 -0.813031 2 6 0 -2.678163 -1.030070 0.217793 3 6 0 -1.920159 -0.070508 1.129689 4 6 0 -1.803296 1.335883 0.520760 5 6 0 -2.949838 2.072999 -0.034708 6 6 0 -4.090133 1.065439 -0.304778 7 1 0 -2.958357 -0.110154 -1.731035 8 1 0 -3.309620 -1.701218 0.827885 9 1 0 -3.293419 2.865812 0.658852 10 1 0 -4.796158 1.489469 -1.040405 11 6 0 1.855667 1.124638 -0.210531 12 6 0 0.691227 2.110591 0.035787 13 6 0 -0.460289 1.349498 0.546572 14 6 0 -0.338267 -0.055186 1.158371 15 6 0 0.469120 -0.998084 0.271591 16 6 0 1.357758 -0.234598 -0.733787 17 1 0 2.569429 1.563831 -0.929808 18 1 0 1.000658 2.898744 0.750689 19 1 0 1.096835 -1.653958 0.901798 20 1 0 0.785512 -0.070226 -1.667906 21 1 0 -1.961848 -1.687958 -0.319257 22 1 0 -4.399336 -0.930493 -1.109867 23 1 0 -4.666481 0.904506 0.626072 24 1 0 -2.660432 2.590231 -0.971818 25 1 0 0.423595 2.636495 -0.902762 26 1 0 2.414433 0.972867 0.732442 27 1 0 2.223961 -0.864087 -1.007346 28 1 0 -0.215492 -1.672682 -0.285786 29 1 0 0.052680 -0.059699 2.189828 30 1 0 -2.347212 -0.080661 2.146917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543960 0.000000 3 C 2.546905 1.525413 0.000000 4 C 2.732629 2.540652 1.537006 0.000000 5 C 2.555086 3.125156 2.647769 1.471884 0.000000 6 C 1.539318 2.580291 2.838461 2.446278 1.545441 7 H 1.107692 2.173174 3.043546 2.914750 2.764734 8 H 2.181393 1.105164 2.163540 3.404015 3.888216 9 H 3.487054 3.968749 3.275593 2.140144 1.107982 10 H 2.178158 3.523782 3.926094 3.379060 2.181934 11 C 5.621797 5.038040 4.181079 3.737302 4.901345 12 C 4.946985 4.609736 3.573954 2.656693 3.641941 13 C 3.752989 3.269466 2.118411 1.343324 2.656914 14 C 3.778178 2.703738 1.582226 2.118473 3.573921 15 C 4.226590 3.147905 2.702847 3.267011 4.605935 16 C 4.911812 4.222196 3.774150 3.746007 4.936507 17 H 6.396619 5.965110 5.202787 4.612682 5.614514 18 H 5.772062 5.408630 4.182256 3.218317 4.111584 19 H 5.141788 3.886863 3.414893 4.182714 5.580574 20 H 4.427287 4.058843 3.891939 3.670058 4.605821 21 H 2.178361 1.111012 2.171941 3.142353 3.898961 22 H 1.105076 2.176013 3.449856 3.812456 3.503994 23 H 2.173633 2.804048 2.957460 2.897414 2.179190 24 H 3.014519 3.810783 3.470428 2.129756 1.108810 25 H 4.935172 4.931556 4.117269 2.945684 3.528611 26 H 6.291430 5.496468 4.476061 4.238612 5.529396 27 H 5.809353 5.055625 4.729738 4.836712 6.028325 28 H 3.653018 2.594473 2.734304 3.496155 4.644331 29 H 4.697856 3.505431 2.239666 2.859735 4.302566 30 H 3.202690 2.175414 1.103281 2.224146 3.124243 6 7 8 9 10 6 C 0.000000 7 H 2.167290 0.000000 8 H 3.089743 3.033634 0.000000 9 H 2.191958 3.831475 4.570186 0.000000 10 H 1.104274 2.532445 3.985070 2.653304 0.000000 11 C 5.946842 5.197256 5.978625 5.504598 6.713313 12 C 4.906091 4.623076 5.582480 4.103166 5.626311 13 C 3.739152 3.682176 4.183861 3.215344 4.619291 14 C 4.180084 3.900840 3.412856 4.185053 5.205129 15 C 5.037570 4.067742 3.883650 5.407066 5.969288 16 C 5.617265 4.431573 5.135583 5.760680 6.398211 17 H 6.707371 5.831004 6.950773 6.212244 7.366793 18 H 5.512819 5.557537 6.304292 4.295185 6.228736 19 H 5.979597 5.075403 4.407328 6.305685 6.955620 20 H 5.188427 3.744614 5.065492 5.538212 5.829361 21 H 3.480087 2.340003 1.769916 4.844234 4.318497 22 H 2.174286 1.770657 2.352951 4.331668 2.453264 23 H 1.106597 3.082722 2.944757 2.394389 1.770916 24 H 2.194078 2.820860 4.698607 1.770790 2.403687 25 H 4.816591 4.434830 5.978945 4.038244 5.346067 26 H 6.587396 6.009037 6.318594 6.014003 7.443285 27 H 6.639613 5.286640 5.889770 6.865118 7.404215 28 H 4.744524 3.471821 3.288572 5.564521 5.617041 29 H 4.965067 4.943890 3.981776 4.700944 6.028728 30 H 3.219026 3.925924 2.300496 3.433853 4.315283 11 12 13 14 15 11 C 0.000000 12 C 1.545541 0.000000 13 C 2.446920 1.471785 0.000000 14 C 2.842397 2.647761 1.536985 0.000000 15 C 2.580872 3.125507 2.539795 1.525552 0.000000 16 C 1.539232 2.556642 2.730197 2.547342 1.543817 17 H 1.104404 2.181505 3.377103 3.928919 3.523928 18 H 2.191446 1.108160 2.139204 3.268734 3.961986 19 H 3.087668 3.884111 3.401701 2.163659 1.105151 20 H 2.167227 2.769011 2.910592 3.041537 2.173171 21 H 4.742988 4.646917 3.497210 2.735936 2.595116 22 H 6.645106 6.039415 4.843371 4.733217 5.061112 23 H 6.579269 5.523415 4.230413 4.465175 5.488160 24 H 4.808604 3.532554 2.947126 4.114411 4.920992 25 H 2.194476 1.108637 2.130300 3.474744 3.819861 26 H 1.106550 2.179262 2.905241 2.969119 2.807361 27 H 2.173841 3.505155 3.810488 3.451039 2.175570 28 H 3.481431 3.903677 3.144251 2.171856 1.111056 29 H 3.227249 3.123746 2.224694 1.103070 2.175689 30 H 4.967343 4.300066 2.857786 2.239136 3.505743 16 17 18 19 20 16 C 0.000000 17 H 2.177365 0.000000 18 H 3.485545 2.658403 0.000000 19 H 2.181238 3.984656 4.556224 0.000000 20 H 1.107729 2.529287 3.835450 3.034552 0.000000 21 H 3.647447 5.610648 5.564087 3.293580 3.461776 22 H 5.811182 7.403901 6.876384 5.897295 5.285273 23 H 6.279987 7.430604 6.009075 6.311701 5.994720 24 H 4.917537 5.329794 4.057806 5.969977 4.408753 25 H 3.023969 2.399154 1.770785 4.702943 2.835977 26 H 2.173560 1.770971 2.389162 2.943630 3.082710 27 H 1.105169 2.453599 4.329672 2.353538 1.770788 28 H 2.178051 4.318051 4.842647 1.770002 2.340967 29 H 3.206453 4.324581 3.423765 2.300205 3.926737 30 H 4.695631 6.028594 4.694096 3.985855 4.936288 21 22 23 24 25 21 H 0.000000 22 H 2.672109 0.000000 23 H 3.863879 2.540092 0.000000 24 H 4.383693 3.929166 3.069064 0.000000 25 H 4.973098 6.002246 5.589812 3.085147 0.000000 26 H 5.228565 7.310563 7.082043 5.592372 3.066755 27 H 4.321253 6.624423 7.298916 5.982548 3.937808 28 H 1.746743 4.328337 5.223474 4.961935 4.399783 29 H 3.606252 5.609520 5.064139 4.937520 4.119606 30 H 2.968825 3.942089 2.943218 4.118043 4.935671 26 27 28 29 30 26 H 0.000000 27 H 2.537232 0.000000 28 H 3.866811 2.669346 0.000000 29 H 2.961088 3.947585 2.966866 0.000000 30 H 5.077787 5.608811 3.605108 2.400367 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 -2.459204 -0.721753 -0.912581 2 6 0 -1.574937 -1.522710 0.067395 3 6 0 -0.791558 -0.613973 1.009414 4 6 0 -0.670052 0.817939 0.464208 5 6 0 -1.817899 1.591249 -0.036674 6 6 0 -2.973200 0.608544 -0.333253 7 1 0 -1.878120 -0.510665 -1.831692 8 1 0 -2.203119 -2.215209 0.656649 9 1 0 -2.141330 2.354366 0.698629 10 1 0 -3.686969 1.073155 -1.036169 11 6 0 2.973638 0.604948 -0.339269 12 6 0 1.824031 1.589793 -0.027532 13 6 0 0.673268 0.817161 0.467378 14 6 0 0.790665 -0.615524 1.011396 15 6 0 1.572967 -1.524145 0.068145 16 6 0 2.452606 -0.723596 -0.916096 17 1 0 3.679811 1.070013 -1.049721 18 1 0 2.153791 2.340855 0.717573 19 1 0 2.204209 -2.214680 0.656408 20 1 0 1.866494 -0.510455 -1.831577 21 1 0 -0.874779 -2.161972 -0.511803 22 1 0 -3.317059 -1.344756 -1.224263 23 1 0 -3.535473 0.410262 0.598997 24 1 0 -1.538837 2.148536 -0.953744 25 1 0 1.546233 2.161275 -0.935999 26 1 0 3.546555 0.404116 0.585871 27 1 0 3.307358 -1.348187 -1.233405 28 1 0 0.871956 -2.165405 -0.507886 29 1 0 1.198847 -0.671723 2.034623 30 1 0 -1.201514 -0.667117 2.032322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7535232 0.7120461 0.5999588 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 419.9052666119 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001125 0.000015 -0.000141 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108698885127E-01 A.U. after 11 cycles NFock= 10 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 0.000370374 0.000108960 -0.000007819 2 6 -0.000349589 0.000186495 0.000255889 3 6 -0.000216180 0.000160151 -0.000132385 4 6 -0.000177236 -0.000190840 -0.000077827 5 6 0.000002923 0.000008104 -0.000046161 6 6 -0.000054738 -0.000126064 0.000283185 7 1 0.000030544 0.000052787 -0.000021274 8 1 0.000011492 -0.000056992 0.000000760 9 1 0.000001280 0.000032715 0.000037589 10 1 -0.000022838 -0.000029711 -0.000032512 11 6 0.000082828 -0.000087608 0.000270830 12 6 0.000027197 0.000012296 0.000021527 13 6 0.000179009 -0.000210184 -0.000116286 14 6 0.000228134 0.000122585 -0.000308130 15 6 0.000312155 0.000185225 0.000316438 16 6 -0.000357865 0.000086170 -0.000059808 17 1 0.000056905 -0.000023774 0.000016096 18 1 -0.000010866 0.000067447 -0.000019179 19 1 -0.000003766 -0.000049857 0.000009541 20 1 -0.000050865 0.000061837 0.000006478 21 1 0.000033237 -0.000125412 -0.000052836 22 1 0.000011652 -0.000031976 -0.000049481 23 1 -0.000004456 -0.000002780 -0.000025239 24 1 -0.000014397 0.000063757 -0.000008740 25 1 -0.000010162 0.000017646 -0.000044086 26 1 -0.000037999 -0.000026470 -0.000004252 27 1 -0.000021598 -0.000027590 -0.000081893 28 1 -0.000012128 -0.000137908 -0.000050534 29 1 -0.000044315 -0.000014502 -0.000022563 30 1 0.000041268 -0.000024506 -0.000057326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370374 RMS 0.000126927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174834 RMS 0.000051600 Search for a local minimum. Step number 30 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 24 26 27 29 30 DE= -1.41D-04 DEPred=-1.16D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.8820D+00 1.2004D+00 Trust test= 1.21D+00 RLast= 4.00D-01 DXMaxT set to 1.20D+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 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00307 0.00905 0.01557 0.01841 Eigenvalues --- 0.01990 0.02178 0.02369 0.03350 0.03448 Eigenvalues --- 0.03814 0.03896 0.04147 0.04891 0.05224 Eigenvalues --- 0.05392 0.05542 0.05655 0.05948 0.05994 Eigenvalues --- 0.06132 0.06147 0.06368 0.06601 0.06745 Eigenvalues --- 0.06937 0.07065 0.07529 0.07982 0.08148 Eigenvalues --- 0.08254 0.09046 0.09112 0.09167 0.09173 Eigenvalues --- 0.09305 0.09367 0.09381 0.09519 0.09638 Eigenvalues --- 0.09766 0.09918 0.10788 0.12388 0.12647 Eigenvalues --- 0.12675 0.13032 0.17312 0.18634 0.18933 Eigenvalues --- 0.19437 0.21824 0.29301 0.32004 0.32761 Eigenvalues --- 0.34412 0.36794 0.36939 0.37162 0.37224 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37263 0.37279 Eigenvalues --- 0.37445 0.37626 0.38487 0.41472 0.41799 Eigenvalues --- 0.42117 0.42801 0.45013 0.45240 0.46472 Eigenvalues --- 0.46511 0.46769 0.52494 0.67865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.65734194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90953 -0.87818 0.01853 0.02950 -0.07938 Iteration 1 RMS(Cart)= 0.04436021 RMS(Int)= 0.00092393 Iteration 2 RMS(Cart)= 0.00120765 RMS(Int)= 0.00026601 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00026601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91766 -0.00017 -0.00108 -0.00011 -0.00134 2.91632 R2 2.90889 -0.00005 -0.00013 0.00010 0.00008 2.90897 R3 2.09324 0.00004 -0.00035 0.00028 -0.00007 2.09316 R4 2.08829 0.00002 -0.00020 0.00000 -0.00020 2.08809 R5 2.88261 -0.00013 0.00058 -0.00008 0.00029 2.88290 R6 2.08846 0.00003 0.00012 0.00005 0.00017 2.08863 R7 2.09951 0.00012 -0.00013 0.00003 -0.00011 2.09940 R8 2.90452 -0.00014 0.00006 -0.00013 -0.00005 2.90447 R9 2.98997 0.00016 -0.00078 0.00067 -0.00019 2.98978 R10 2.08490 -0.00007 0.00040 -0.00035 0.00005 2.08495 R11 2.78146 -0.00003 0.00044 0.00002 0.00056 2.78202 R12 2.53852 0.00017 0.00035 0.00004 0.00048 2.53899 R13 2.92046 -0.00002 0.00091 0.00002 0.00107 2.92153 R14 2.09378 0.00005 0.00027 -0.00011 0.00016 2.09395 R15 2.09535 0.00003 -0.00042 0.00008 -0.00035 2.09500 R16 2.08677 0.00002 -0.00007 -0.00008 -0.00015 2.08662 R17 2.09117 -0.00002 -0.00019 -0.00010 -0.00029 2.09087 R18 2.92065 -0.00003 0.00090 0.00000 0.00106 2.92171 R19 2.90873 -0.00002 -0.00004 0.00013 0.00019 2.90892 R20 2.08702 0.00002 -0.00003 -0.00012 -0.00015 2.08687 R21 2.09108 -0.00002 -0.00024 -0.00009 -0.00033 2.09074 R22 2.78127 -0.00002 0.00042 0.00005 0.00057 2.78184 R23 2.09412 0.00003 0.00017 -0.00013 0.00004 2.09416 R24 2.09502 0.00005 -0.00031 0.00009 -0.00022 2.09480 R25 2.90448 -0.00013 -0.00009 -0.00010 -0.00017 2.90431 R26 2.88288 -0.00016 0.00039 -0.00012 0.00005 2.88293 R27 2.08450 -0.00004 0.00065 -0.00031 0.00034 2.08484 R28 2.91739 -0.00016 -0.00104 -0.00011 -0.00130 2.91609 R29 2.08843 0.00003 0.00015 0.00006 0.00020 2.08864 R30 2.09959 0.00012 -0.00017 0.00002 -0.00015 2.09944 R31 2.09330 0.00003 -0.00035 0.00024 -0.00011 2.09319 R32 2.08847 0.00002 -0.00019 -0.00001 -0.00020 2.08827 A1 1.98306 -0.00001 -0.00786 0.00043 -0.00835 1.97471 A2 1.90188 0.00007 0.00176 -0.00006 0.00185 1.90373 A3 1.90832 -0.00005 0.00116 0.00022 0.00180 1.91012 A4 1.89944 0.00002 0.00191 -0.00041 0.00177 1.90121 A5 1.91150 -0.00001 0.00313 -0.00024 0.00316 1.91466 A6 1.85526 -0.00001 0.00043 0.00002 0.00030 1.85555 A7 1.95740 -0.00005 -0.00342 0.00007 -0.00483 1.95258 A8 1.91552 0.00003 0.00006 0.00005 0.00053 1.91605 A9 1.90554 0.00000 0.00124 0.00015 0.00187 1.90741 A10 1.91338 0.00007 -0.00005 0.00036 0.00075 1.91414 A11 1.91886 -0.00001 0.00228 -0.00051 0.00220 1.92107 A12 1.85004 -0.00004 0.00011 -0.00013 -0.00025 1.84979 A13 1.95685 0.00004 0.00197 -0.00026 0.00119 1.95804 A14 2.11034 -0.00003 0.00068 -0.00032 0.00069 2.11102 A15 1.93162 0.00001 -0.00140 0.00045 -0.00096 1.93066 A16 1.49302 0.00000 0.00019 -0.00012 0.00010 1.49312 A17 1.98573 -0.00002 -0.00044 0.00039 0.00021 1.98594 A18 1.95020 0.00000 -0.00051 -0.00024 -0.00083 1.94937 A19 2.15140 -0.00001 0.00094 0.00039 0.00091 2.15230 A20 1.64855 0.00000 -0.00025 0.00014 -0.00014 1.64841 A21 2.46699 0.00002 -0.00108 -0.00060 -0.00126 2.46573 A22 1.89041 -0.00007 -0.00159 0.00022 -0.00202 1.88840 A23 1.94300 0.00001 0.00022 -0.00038 0.00006 1.94306 A24 1.92756 0.00003 0.00097 0.00016 0.00131 1.92887 A25 1.92527 0.00003 -0.00011 0.00029 0.00036 1.92563 A26 1.92731 0.00002 0.00105 -0.00034 0.00091 1.92822 A27 1.85062 -0.00003 -0.00048 0.00004 -0.00053 1.85009 A28 1.95211 -0.00003 -0.00347 -0.00009 -0.00396 1.94815 A29 1.91758 -0.00001 0.00177 -0.00032 0.00159 1.91917 A30 1.90908 0.00000 0.00042 0.00005 0.00057 1.90965 A31 1.91539 -0.00002 0.00033 0.00032 0.00090 1.91629 A32 1.90933 0.00007 0.00100 0.00007 0.00106 1.91039 A33 1.85794 -0.00001 0.00014 -0.00003 0.00004 1.85798 A34 1.95390 -0.00005 -0.00355 -0.00029 -0.00423 1.94967 A35 1.91456 -0.00002 0.00028 0.00040 0.00092 1.91548 A36 1.90936 0.00007 0.00116 0.00003 0.00118 1.91054 A37 1.91647 0.00000 0.00167 -0.00017 0.00165 1.91812 A38 1.90914 0.00000 0.00050 0.00006 0.00066 1.90979 A39 1.85792 -0.00001 0.00013 -0.00002 0.00005 1.85797 A40 1.89114 -0.00006 -0.00161 0.00019 -0.00204 1.88910 A41 1.92427 0.00003 0.00024 0.00033 0.00074 1.92500 A42 1.92791 0.00002 0.00075 -0.00037 0.00056 1.92847 A43 1.94160 0.00002 0.00042 -0.00026 0.00038 1.94198 A44 1.92862 0.00002 0.00074 0.00009 0.00099 1.92961 A45 1.85061 -0.00003 -0.00045 0.00001 -0.00053 1.85008 A46 2.46671 0.00003 -0.00123 -0.00047 -0.00128 2.46543 A47 1.64863 0.00000 -0.00014 0.00009 -0.00008 1.64855 A48 2.15153 -0.00002 0.00114 0.00026 0.00099 2.15252 A49 1.49298 -0.00001 0.00020 -0.00010 0.00013 1.49311 A50 2.10902 -0.00001 0.00167 -0.00033 0.00167 2.11069 A51 1.95115 -0.00002 -0.00121 -0.00031 -0.00161 1.94954 A52 1.95574 0.00006 0.00246 -0.00012 0.00181 1.95754 A53 1.98678 -0.00002 -0.00104 0.00038 -0.00039 1.98638 A54 1.93205 0.00000 -0.00158 0.00040 -0.00118 1.93087 A55 1.95792 -0.00005 -0.00357 -0.00001 -0.00507 1.95285 A56 1.91340 0.00008 -0.00006 0.00034 0.00072 1.91412 A57 1.91854 -0.00001 0.00233 -0.00038 0.00239 1.92092 A58 1.91550 0.00003 -0.00007 0.00003 0.00038 1.91588 A59 1.90525 0.00000 0.00138 0.00018 0.00205 1.90730 A60 1.85014 -0.00004 0.00023 -0.00017 -0.00017 1.84997 A61 1.98398 -0.00002 -0.00780 0.00022 -0.00852 1.97546 A62 1.89942 0.00002 0.00191 -0.00040 0.00178 1.90120 A63 1.91091 -0.00001 0.00310 -0.00011 0.00326 1.91416 A64 1.90201 0.00006 0.00184 -0.00010 0.00190 1.90390 A65 1.90780 -0.00005 0.00106 0.00035 0.00181 1.90961 A66 1.85530 -0.00001 0.00043 0.00003 0.00031 1.85561 D1 -0.54227 -0.00013 -0.06206 -0.00176 -0.06375 -0.60602 D2 1.58894 -0.00005 -0.06441 -0.00122 -0.06569 1.52325 D3 -2.67344 -0.00008 -0.06354 -0.00126 -0.06463 -2.73808 D4 1.57869 -0.00007 -0.06362 -0.00203 -0.06574 1.51295 D5 -2.57328 0.00001 -0.06597 -0.00149 -0.06768 -2.64096 D6 -0.55248 -0.00002 -0.06510 -0.00153 -0.06662 -0.61911 D7 -2.68350 -0.00007 -0.06149 -0.00192 -0.06336 -2.74687 D8 -0.55229 0.00001 -0.06384 -0.00138 -0.06530 -0.61759 D9 1.46851 -0.00002 -0.06297 -0.00142 -0.06424 1.40426 D10 1.12172 0.00014 0.02615 -0.00060 0.02523 1.14696 D11 -3.02984 0.00009 0.02546 -0.00048 0.02481 -3.00504 D12 -0.99634 0.00007 0.02689 -0.00067 0.02610 -0.97024 D13 -1.00060 0.00005 0.02778 -0.00052 0.02717 -0.97343 D14 1.13102 0.00000 0.02709 -0.00040 0.02674 1.15776 D15 -3.11866 -0.00001 0.02851 -0.00059 0.02804 -3.09063 D16 -3.02198 0.00006 0.02449 -0.00018 0.02407 -2.99791 D17 -0.89036 0.00001 0.02380 -0.00006 0.02364 -0.86672 D18 1.14314 -0.00001 0.02522 -0.00025 0.02493 1.16808 D19 -0.35293 0.00004 0.05164 0.00194 0.05352 -0.29942 D20 -2.06988 0.00002 0.04975 0.00242 0.05226 -2.01762 D21 1.88466 0.00005 0.05148 0.00262 0.05397 1.93863 D22 -2.48537 -0.00002 0.05392 0.00158 0.05558 -2.42978 D23 2.08087 -0.00003 0.05203 0.00206 0.05432 2.13519 D24 -0.24777 0.00000 0.05377 0.00226 0.05603 -0.19173 D25 1.77063 -0.00001 0.05251 0.00182 0.05417 1.82480 D26 0.05369 -0.00002 0.05062 0.00230 0.05291 0.10660 D27 -2.27495 0.00001 0.05235 0.00250 0.05462 -2.22033 D28 0.86201 0.00006 -0.00241 0.00003 -0.00269 0.85931 D29 -2.12418 0.00002 -0.00036 0.00046 -0.00019 -2.12437 D30 2.98500 0.00004 -0.00128 -0.00041 -0.00171 2.98329 D31 -0.00118 0.00000 0.00078 0.00002 0.00079 -0.00039 D32 -1.34664 0.00003 -0.00179 -0.00069 -0.00256 -1.34921 D33 1.95036 -0.00001 0.00026 -0.00026 -0.00006 1.95030 D34 1.97632 0.00005 0.00188 -0.00045 0.00089 1.97720 D35 0.00260 -0.00001 -0.00141 -0.00019 -0.00160 0.00100 D36 -2.31873 0.00002 0.00072 -0.00011 0.00036 -2.31836 D37 0.00103 0.00000 -0.00068 -0.00002 -0.00069 0.00034 D38 -1.97269 -0.00006 -0.00397 0.00024 -0.00318 -1.97587 D39 1.98917 -0.00002 -0.00183 0.00033 -0.00122 1.98796 D40 -1.98591 0.00002 -0.00023 -0.00037 -0.00089 -1.98679 D41 2.32356 -0.00004 -0.00352 -0.00011 -0.00338 2.32019 D42 0.00223 -0.00001 -0.00138 -0.00003 -0.00141 0.00082 D43 -0.31075 -0.00003 -0.03370 -0.00217 -0.03579 -0.34655 D44 1.80887 -0.00003 -0.03475 -0.00190 -0.03663 1.77224 D45 -2.42336 -0.00004 -0.03459 -0.00199 -0.03642 -2.45979 D46 2.58119 0.00002 -0.03672 -0.00268 -0.03947 2.54172 D47 -1.58237 0.00002 -0.03777 -0.00240 -0.04031 -1.62268 D48 0.46858 0.00002 -0.03761 -0.00250 -0.04010 0.42848 D49 2.93376 0.00005 -0.00207 -0.00074 -0.00298 2.93078 D50 0.00122 0.00000 -0.00080 -0.00002 -0.00082 0.00040 D51 0.00088 0.00000 0.00031 -0.00037 -0.00006 0.00083 D52 -2.93166 -0.00004 0.00158 0.00035 0.00210 -2.92955 D53 -0.64659 -0.00002 0.02282 0.00242 0.02535 -0.62124 D54 -2.77946 0.00003 0.02268 0.00267 0.02538 -2.75408 D55 1.47133 0.00001 0.02175 0.00248 0.02420 1.49553 D56 -2.77711 -0.00001 0.02364 0.00257 0.02635 -2.75076 D57 1.37320 0.00004 0.02350 0.00281 0.02637 1.39958 D58 -0.65919 0.00002 0.02257 0.00263 0.02519 -0.63400 D59 1.46617 -0.00001 0.02365 0.00255 0.02624 1.49241 D60 -0.66670 0.00004 0.02351 0.00280 0.02626 -0.64044 D61 -2.69910 0.00002 0.02258 0.00261 0.02508 -2.67402 D62 0.63358 0.00003 -0.02223 -0.00146 -0.02381 0.60977 D63 2.76222 0.00003 -0.02260 -0.00145 -0.02420 2.73802 D64 -1.48132 0.00003 -0.02257 -0.00146 -0.02406 -1.50538 D65 2.76567 -0.00001 -0.02231 -0.00159 -0.02393 2.74174 D66 -1.38887 -0.00001 -0.02268 -0.00158 -0.02432 -1.41319 D67 0.65077 -0.00001 -0.02264 -0.00159 -0.02418 0.62659 D68 -1.48560 0.00001 -0.02132 -0.00137 -0.02267 -1.50826 D69 0.64304 0.00001 -0.02170 -0.00136 -0.02305 0.61999 D70 2.68269 0.00001 -0.02166 -0.00137 -0.02292 2.65977 D71 -1.11741 -0.00015 -0.02595 -0.00004 -0.02567 -1.14308 D72 1.00568 -0.00007 -0.02743 -0.00031 -0.02765 0.97802 D73 3.02677 -0.00007 -0.02417 -0.00055 -0.02448 3.00228 D74 3.03477 -0.00010 -0.02507 -0.00023 -0.02513 3.00965 D75 -1.12532 -0.00002 -0.02656 -0.00050 -0.02711 -1.15244 D76 0.89577 -0.00002 -0.02329 -0.00075 -0.02394 0.87183 D77 1.00189 -0.00009 -0.02648 -0.00014 -0.02651 0.97539 D78 3.12499 -0.00001 -0.02797 -0.00041 -0.02849 3.09649 D79 -1.13711 -0.00001 -0.02470 -0.00066 -0.02532 -1.16243 D80 -2.56720 -0.00005 0.03377 0.00221 0.03605 -2.53115 D81 0.32432 0.00001 0.03206 0.00130 0.03328 0.35760 D82 1.59800 -0.00005 0.03427 0.00183 0.03624 1.63424 D83 -1.79367 0.00000 0.03256 0.00093 0.03347 -1.76020 D84 -0.45274 -0.00004 0.03411 0.00193 0.03604 -0.41670 D85 2.43878 0.00001 0.03240 0.00102 0.03327 2.47204 D86 -0.00118 0.00000 0.00077 0.00002 0.00079 -0.00039 D87 2.12018 -0.00001 0.00306 -0.00040 0.00296 2.12314 D88 -1.95384 0.00002 0.00211 0.00037 0.00254 -1.95130 D89 -2.98705 -0.00004 0.00206 0.00067 0.00275 -2.98430 D90 -0.86569 -0.00005 0.00435 0.00025 0.00491 -0.86078 D91 1.34347 -0.00002 0.00340 0.00102 0.00450 1.34797 D92 2.06189 -0.00001 -0.04984 -0.00212 -0.05204 2.00985 D93 -2.08854 0.00004 -0.05240 -0.00185 -0.05447 -2.14302 D94 -0.06143 0.00003 -0.05082 -0.00207 -0.05288 -0.11431 D95 0.34639 -0.00004 -0.05253 -0.00175 -0.05423 0.29217 D96 2.47915 0.00001 -0.05509 -0.00148 -0.05667 2.42248 D97 -1.77692 0.00000 -0.05352 -0.00170 -0.05507 -1.83199 D98 -1.89207 -0.00006 -0.05182 -0.00250 -0.05418 -1.94625 D99 0.24069 0.00000 -0.05438 -0.00223 -0.05662 0.18407 D100 2.26781 -0.00001 -0.05280 -0.00245 -0.05503 2.21278 D101 0.54823 0.00014 0.06225 0.00179 0.06397 0.61220 D102 -1.57342 0.00008 0.06372 0.00223 0.06603 -1.50739 D103 2.68894 0.00008 0.06160 0.00205 0.06360 2.75254 D104 -1.58333 0.00006 0.06482 0.00133 0.06621 -1.51712 D105 2.57821 0.00000 0.06628 0.00177 0.06828 2.64649 D106 0.55739 0.00000 0.06417 0.00160 0.06585 0.62323 D107 2.67913 0.00009 0.06380 0.00142 0.06504 2.74417 D108 0.55748 0.00003 0.06526 0.00186 0.06711 0.62459 D109 -1.46335 0.00003 0.06315 0.00168 0.06468 -1.39867 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.213853 0.001800 NO RMS Displacement 0.044410 0.001200 NO Predicted change in Energy=-4.536563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.494153 -0.280250 -0.837017 2 6 0 -2.679585 -1.029371 0.238587 3 6 0 -1.920508 -0.068489 1.148456 4 6 0 -1.803971 1.337795 0.539290 5 6 0 -2.949781 2.074969 -0.018390 6 6 0 -4.069171 1.057588 -0.337840 7 1 0 -2.845191 -0.087685 -1.713753 8 1 0 -3.353251 -1.661988 0.844853 9 1 0 -3.318347 2.843016 0.690186 10 1 0 -4.753275 1.479722 -1.094839 11 6 0 1.835558 1.115839 -0.244727 12 6 0 0.689732 2.111474 0.048905 13 6 0 -0.460686 1.351019 0.563960 14 6 0 -0.338715 -0.053070 1.176906 15 6 0 0.470749 -0.997970 0.294111 16 6 0 1.300222 -0.232886 -0.758443 17 1 0 2.528289 1.552179 -0.985853 18 1 0 1.023390 2.877720 0.776646 19 1 0 1.140232 -1.612694 0.923003 20 1 0 0.672663 -0.053094 -1.653304 21 1 0 -1.969993 -1.725671 -0.257261 22 1 0 -4.314722 -0.928172 -1.194540 23 1 0 -4.676715 0.880969 0.569856 24 1 0 -2.650592 2.622849 -0.934559 25 1 0 0.410778 2.664266 -0.870566 26 1 0 2.425600 0.950668 0.676484 27 1 0 2.143038 -0.864920 -1.092151 28 1 0 -0.206574 -1.712210 -0.221025 29 1 0 0.050769 -0.056172 2.209116 30 1 0 -2.346575 -0.078697 2.166127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543252 0.000000 3 C 2.542302 1.525566 0.000000 4 C 2.714591 2.541770 1.536977 0.000000 5 C 2.552165 3.126654 2.648650 1.472179 0.000000 6 C 1.539362 2.572666 2.844974 2.445200 1.546010 7 H 1.107655 2.173898 3.007931 2.862226 2.749958 8 H 2.181224 1.105254 2.164293 3.390034 3.856530 9 H 3.481099 3.950612 3.262028 2.140513 1.108069 10 H 2.179304 3.517636 3.931145 3.374746 2.183037 11 C 5.541271 5.022154 4.177514 3.729628 4.885758 12 C 4.900009 4.610117 3.574158 2.656617 3.640318 13 C 3.718292 3.270418 2.118424 1.343577 2.656846 14 C 3.750238 2.704307 1.582123 2.118498 3.574205 15 C 4.185095 3.150980 2.704062 3.269597 4.608757 16 C 4.795252 4.179393 3.746517 3.713107 4.892484 17 H 6.296804 5.940168 5.193614 4.597880 5.587355 18 H 5.743246 5.409888 4.181497 3.228262 4.130687 19 H 5.133283 3.924244 3.435625 4.185803 5.586885 20 H 4.252091 3.971138 3.817673 3.588281 4.508181 21 H 2.179087 1.110955 2.173647 3.169682 3.932163 22 H 1.104970 2.176641 3.458460 3.800611 3.502178 23 H 2.173977 2.783462 2.972024 2.909000 2.180360 24 H 3.024746 3.836120 3.480700 2.130812 1.108626 25 H 4.890786 4.942015 4.120594 2.941485 3.516650 26 H 6.232922 5.493198 4.488885 4.249466 5.535487 27 H 5.673169 5.005557 4.708186 4.805459 5.977684 28 H 3.638424 2.606395 2.741325 3.525944 4.680701 29 H 4.679274 3.504987 2.238545 2.858587 4.301958 30 H 3.221246 2.174875 1.103310 2.224290 3.126379 6 7 8 9 10 6 C 0.000000 7 H 2.168621 0.000000 8 H 3.050803 3.046804 0.000000 9 H 2.192790 3.819923 4.507793 0.000000 10 H 1.104194 2.545703 3.948774 2.665315 0.000000 11 C 5.905750 5.051329 5.985586 5.515428 6.653407 12 C 4.889519 4.520945 5.587330 4.124450 5.597641 13 C 3.731020 3.597737 4.186173 3.226177 4.603749 14 C 4.176639 3.826164 3.433118 4.183589 5.196019 15 C 5.023500 3.981909 3.920103 5.409926 5.946307 16 C 5.538286 4.256542 5.125202 5.735057 6.300081 17 H 6.647632 5.665093 6.948010 6.217597 7.282740 18 H 5.521696 5.473722 6.306233 4.342736 6.231108 19 H 5.988155 5.016147 4.494432 6.307652 6.954721 20 H 5.044705 3.518544 5.003729 5.459630 5.665882 21 H 3.487058 2.360156 1.769777 4.856811 4.326978 22 H 2.176574 1.770741 2.371083 4.332068 2.449536 23 H 1.106443 3.083446 2.879898 2.389408 1.770756 24 H 2.195103 2.827014 4.692532 1.770358 2.398688 25 H 4.789066 4.345749 5.985569 4.046513 5.302913 26 H 6.574369 5.879851 6.344244 6.047652 7.413078 27 H 6.546492 5.086542 5.881878 6.837561 7.283988 28 H 4.754480 3.439421 3.322678 5.591379 5.623564 29 H 4.970045 4.876113 4.003399 4.697167 6.029422 30 H 3.244738 3.911798 2.294770 3.414549 4.342208 11 12 13 14 15 11 C 0.000000 12 C 1.546101 0.000000 13 C 2.445817 1.472085 0.000000 14 C 2.848658 2.648649 1.536894 0.000000 15 C 2.573177 3.126776 2.541287 1.525581 0.000000 16 C 1.539334 2.553534 2.712618 2.542445 1.543129 17 H 1.104326 2.182619 3.372885 3.933708 3.517817 18 H 2.192498 1.108182 2.139750 3.256542 3.944518 19 H 3.048272 3.851808 3.387542 2.164296 1.105259 20 H 2.168598 2.753754 2.858718 3.005491 2.173933 21 H 4.749374 4.678842 3.523980 2.741442 2.605913 22 H 6.550273 5.985830 4.810471 4.711496 5.012154 23 H 6.567222 5.530306 4.242156 4.478747 5.486605 24 H 4.782520 3.519442 2.942584 4.118689 4.935862 25 H 2.195291 1.108522 2.131181 3.483934 3.843442 26 H 1.106373 2.180497 2.916091 2.983178 2.786547 27 H 2.176253 3.503289 3.799008 3.459309 2.176229 28 H 3.488370 3.936596 3.172403 2.173573 1.110977 29 H 3.252756 3.126256 2.224479 1.103251 2.174997 30 H 4.972863 4.301004 2.857902 2.238463 3.505257 16 17 18 19 20 16 C 0.000000 17 H 2.178605 0.000000 18 H 3.479800 2.669866 0.000000 19 H 2.180992 3.948019 4.494317 0.000000 20 H 1.107670 2.542781 3.823262 3.047676 0.000000 21 H 3.629586 5.613349 5.587532 3.328556 3.424921 22 H 5.674610 7.281654 6.845862 5.891441 5.084313 23 H 6.223249 7.401542 6.043258 6.338764 5.867773 24 H 4.878030 5.288646 4.060951 5.980025 4.326810 25 H 3.032685 2.394553 1.770357 4.694825 2.839949 26 H 2.174004 1.770798 2.385321 2.878153 3.083543 27 H 1.105064 2.449915 4.330516 2.371841 1.770863 28 H 2.178911 4.326739 4.855473 1.769912 2.361599 29 H 3.224711 4.351174 3.406711 2.294292 3.912167 30 H 4.677180 6.029845 4.693370 4.007035 4.868728 21 22 23 24 25 21 H 0.000000 22 H 2.648065 0.000000 23 H 3.847731 2.552866 0.000000 24 H 4.453265 3.930225 3.066363 0.000000 25 H 5.031477 5.944823 5.580102 3.062319 0.000000 26 H 5.230288 7.243115 7.103457 5.582058 3.064195 27 H 4.284269 6.458881 7.233216 5.930283 3.937637 28 H 1.763843 4.294103 5.228023 5.027433 4.467278 29 H 3.599128 5.603817 5.090629 4.935301 4.124903 30 H 2.954175 3.986137 2.983050 4.123715 4.934404 26 27 28 29 30 26 H 0.000000 27 H 2.550347 0.000000 28 H 3.850296 2.645267 0.000000 29 H 3.000418 3.991243 2.951994 0.000000 30 H 5.104144 5.602780 3.598119 2.397836 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 -2.400180 -0.714772 -0.941480 2 6 0 -1.575353 -1.523855 0.081589 3 6 0 -0.791374 -0.616380 1.024573 4 6 0 -0.670761 0.817217 0.483694 5 6 0 -1.818199 1.591794 -0.017034 6 6 0 -2.953092 0.601995 -0.366981 7 1 0 -1.764091 -0.485061 -1.818705 8 1 0 -2.245160 -2.179422 0.667402 9 1 0 -2.166987 2.327188 0.734870 10 1 0 -3.645465 1.067499 -1.090284 11 6 0 2.952655 0.600409 -0.373027 12 6 0 1.822113 1.590926 -0.010842 13 6 0 0.672815 0.816656 0.485799 14 6 0 0.790748 -0.617163 1.026446 15 6 0 1.575626 -1.524669 0.084216 16 6 0 2.395072 -0.716140 -0.943420 17 1 0 3.637262 1.066455 -1.103541 18 1 0 2.175717 2.317013 0.747993 19 1 0 2.249270 -2.176031 0.670328 20 1 0 1.754452 -0.486364 -1.817344 21 1 0 -0.881306 -2.201322 -0.460221 22 1 0 -3.233187 -1.336486 -1.316356 23 1 0 -3.547090 0.386288 0.541234 24 1 0 -1.528859 2.181589 -0.910049 25 1 0 1.533417 2.191190 -0.896934 26 1 0 3.556356 0.384281 0.528580 27 1 0 3.225691 -1.338702 -1.322436 28 1 0 0.882518 -2.206143 -0.453804 29 1 0 1.197441 -0.675056 2.050366 30 1 0 -1.200392 -0.673032 2.047699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7344806 0.7201676 0.6085035 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 420.4507621438 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001329 0.000026 -0.000188 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108411489742E-01 A.U. after 11 cycles NFock= 10 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 -0.000173463 -0.000225021 0.000081363 2 6 0.000075860 -0.000017491 -0.000145571 3 6 -0.000077208 -0.000074489 0.000168386 4 6 0.000074738 0.000105733 0.000094747 5 6 -0.000008125 0.000011847 0.000019435 6 6 -0.000046770 0.000145645 -0.000084485 7 1 0.000025900 -0.000006081 -0.000068895 8 1 0.000002000 0.000000026 -0.000029252 9 1 0.000037803 -0.000053191 0.000019824 10 1 0.000048802 -0.000024903 -0.000014924 11 6 0.000066542 0.000169023 -0.000113696 12 6 0.000030792 0.000001652 0.000034865 13 6 -0.000095121 0.000138371 0.000098783 14 6 0.000085487 -0.000079521 0.000140981 15 6 -0.000087995 -0.000020974 -0.000129594 16 6 0.000202527 -0.000228602 0.000053999 17 1 -0.000016664 -0.000026513 0.000031392 18 1 -0.000033256 -0.000026947 -0.000019883 19 1 -0.000004167 -0.000003931 -0.000023268 20 1 -0.000043934 0.000000723 -0.000046970 21 1 0.000004466 0.000062724 0.000023605 22 1 -0.000003913 0.000028054 0.000036084 23 1 -0.000016468 0.000032243 -0.000041850 24 1 -0.000021518 -0.000001831 -0.000018316 25 1 -0.000000921 -0.000031322 -0.000036272 26 1 -0.000023215 0.000009025 -0.000015168 27 1 -0.000010706 0.000041676 0.000009342 28 1 0.000003084 0.000061315 0.000021858 29 1 -0.000048419 0.000007029 -0.000021455 30 1 0.000053863 0.000005732 -0.000025065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228602 RMS 0.000074637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111254 RMS 0.000031158 Search for a local minimum. Step number 31 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 28 30 31 DE= -2.87D-05 DEPred=-4.54D-05 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 2.0189D+00 1.2362D+00 Trust test= 6.34D-01 RLast= 4.12D-01 DXMaxT set to 1.24D+00 ITU= 1 1 -1 0 1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00310 0.00825 0.01534 0.01823 Eigenvalues --- 0.01932 0.02185 0.02359 0.03351 0.03472 Eigenvalues --- 0.03730 0.03900 0.04162 0.04937 0.05258 Eigenvalues --- 0.05356 0.05547 0.05577 0.05956 0.06014 Eigenvalues --- 0.06138 0.06154 0.06379 0.06612 0.06778 Eigenvalues --- 0.06948 0.07069 0.07459 0.07986 0.08081 Eigenvalues --- 0.08219 0.08981 0.09078 0.09126 0.09138 Eigenvalues --- 0.09274 0.09299 0.09306 0.09504 0.09613 Eigenvalues --- 0.09722 0.09874 0.10698 0.12376 0.12613 Eigenvalues --- 0.12636 0.12971 0.17173 0.18491 0.18831 Eigenvalues --- 0.19454 0.21877 0.29072 0.31846 0.32603 Eigenvalues --- 0.34386 0.36802 0.36938 0.37154 0.37222 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37265 0.37277 Eigenvalues --- 0.37456 0.37652 0.38386 0.41480 0.41790 Eigenvalues --- 0.42070 0.42759 0.44725 0.45194 0.46472 Eigenvalues --- 0.46511 0.46735 0.52563 0.67873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.81322086D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89277 0.04464 0.07699 -0.06373 0.04933 Iteration 1 RMS(Cart)= 0.01361822 RMS(Int)= 0.00009880 Iteration 2 RMS(Cart)= 0.00011539 RMS(Int)= 0.00005092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91632 0.00003 0.00036 -0.00008 0.00031 2.91663 R2 2.90897 0.00010 0.00007 0.00007 0.00011 2.90909 R3 2.09316 0.00007 0.00003 0.00014 0.00017 2.09333 R4 2.08809 -0.00003 0.00009 -0.00003 0.00007 2.08816 R5 2.88290 0.00011 -0.00003 -0.00002 -0.00001 2.88290 R6 2.08863 -0.00002 -0.00008 -0.00001 -0.00009 2.08854 R7 2.09940 -0.00005 0.00002 0.00006 0.00008 2.09948 R8 2.90447 0.00007 -0.00007 -0.00003 -0.00011 2.90436 R9 2.98978 0.00005 0.00016 0.00028 0.00046 2.99024 R10 2.08495 -0.00004 -0.00010 -0.00008 -0.00017 2.08478 R11 2.78202 0.00004 -0.00020 0.00006 -0.00017 2.78185 R12 2.53899 -0.00002 -0.00013 0.00003 -0.00011 2.53888 R13 2.92153 0.00005 -0.00034 0.00003 -0.00034 2.92120 R14 2.09395 -0.00004 -0.00004 -0.00002 -0.00006 2.09389 R15 2.09500 0.00001 0.00010 0.00003 0.00013 2.09513 R16 2.08662 -0.00003 0.00001 -0.00002 -0.00001 2.08661 R17 2.09087 -0.00003 0.00010 -0.00005 0.00004 2.09092 R18 2.92171 0.00005 -0.00034 0.00002 -0.00036 2.92135 R19 2.90892 0.00011 0.00004 0.00009 0.00011 2.90903 R20 2.08687 -0.00004 0.00000 -0.00005 -0.00005 2.08682 R21 2.09074 -0.00003 0.00011 -0.00004 0.00007 2.09081 R22 2.78184 0.00005 -0.00019 0.00007 -0.00014 2.78169 R23 2.09416 -0.00004 -0.00001 -0.00004 -0.00005 2.09411 R24 2.09480 0.00001 0.00007 0.00005 0.00012 2.09493 R25 2.90431 0.00008 -0.00002 0.00001 -0.00002 2.90429 R26 2.88293 0.00010 0.00002 -0.00003 0.00003 2.88296 R27 2.08484 -0.00004 -0.00016 -0.00005 -0.00021 2.08463 R28 2.91609 0.00004 0.00035 -0.00006 0.00032 2.91641 R29 2.08864 -0.00001 -0.00008 0.00000 -0.00009 2.08855 R30 2.09944 -0.00005 0.00003 0.00005 0.00008 2.09952 R31 2.09319 0.00006 0.00002 0.00013 0.00016 2.09335 R32 2.08827 -0.00003 0.00009 -0.00005 0.00004 2.08831 A1 1.97471 0.00001 0.00281 0.00006 0.00304 1.97775 A2 1.90373 -0.00003 -0.00060 0.00000 -0.00063 1.90310 A3 1.91012 0.00003 -0.00062 0.00012 -0.00058 1.90954 A4 1.90121 -0.00002 -0.00055 -0.00012 -0.00073 1.90049 A5 1.91466 0.00000 -0.00116 -0.00002 -0.00123 1.91343 A6 1.85555 0.00000 -0.00004 -0.00005 -0.00006 1.85549 A7 1.95258 0.00005 0.00165 0.00005 0.00198 1.95456 A8 1.91605 -0.00002 -0.00024 0.00013 -0.00019 1.91586 A9 1.90741 -0.00001 -0.00059 -0.00006 -0.00074 1.90667 A10 1.91414 -0.00002 -0.00013 0.00009 -0.00013 1.91400 A11 1.92107 -0.00002 -0.00088 -0.00009 -0.00106 1.92001 A12 1.84979 0.00002 0.00011 -0.00013 0.00002 1.84982 A13 1.95804 -0.00003 -0.00051 -0.00002 -0.00043 1.95761 A14 2.11102 0.00001 -0.00036 0.00002 -0.00041 2.11062 A15 1.93066 0.00002 0.00037 0.00013 0.00051 1.93117 A16 1.49312 -0.00001 -0.00005 -0.00005 -0.00010 1.49302 A17 1.98594 0.00002 0.00016 0.00009 0.00020 1.98614 A18 1.94937 -0.00001 0.00027 -0.00020 0.00008 1.94945 A19 2.15230 0.00000 -0.00013 0.00000 -0.00004 2.15226 A20 1.64841 0.00001 0.00007 0.00006 0.00014 1.64854 A21 2.46573 -0.00002 0.00011 -0.00006 -0.00003 2.46570 A22 1.88840 0.00005 0.00079 0.00001 0.00092 1.88932 A23 1.94306 -0.00003 -0.00015 -0.00012 -0.00030 1.94275 A24 1.92887 -0.00001 -0.00037 0.00006 -0.00035 1.92852 A25 1.92563 0.00000 -0.00011 0.00007 -0.00007 1.92555 A26 1.92822 -0.00003 -0.00033 -0.00007 -0.00044 1.92778 A27 1.85009 0.00002 0.00013 0.00004 0.00019 1.85028 A28 1.94815 0.00000 0.00148 -0.00001 0.00154 1.94969 A29 1.91917 -0.00001 -0.00062 -0.00019 -0.00083 1.91834 A30 1.90965 0.00001 -0.00027 0.00009 -0.00020 1.90945 A31 1.91629 0.00003 -0.00026 0.00004 -0.00027 1.91602 A32 1.91039 -0.00003 -0.00042 0.00009 -0.00033 1.91007 A33 1.85798 0.00000 0.00001 -0.00002 0.00000 1.85798 A34 1.94967 -0.00001 0.00148 -0.00017 0.00138 1.95104 A35 1.91548 0.00003 -0.00023 0.00012 -0.00016 1.91533 A36 1.91054 -0.00003 -0.00045 0.00006 -0.00039 1.91015 A37 1.91812 0.00000 -0.00058 -0.00007 -0.00067 1.91744 A38 1.90979 0.00001 -0.00030 0.00008 -0.00023 1.90956 A39 1.85797 0.00000 0.00001 -0.00001 0.00001 1.85798 A40 1.88910 0.00005 0.00079 -0.00003 0.00087 1.88996 A41 1.92500 0.00000 -0.00019 0.00012 -0.00010 1.92490 A42 1.92847 -0.00003 -0.00026 -0.00009 -0.00038 1.92809 A43 1.94198 -0.00003 -0.00019 -0.00002 -0.00025 1.94173 A44 1.92961 -0.00001 -0.00032 -0.00001 -0.00035 1.92926 A45 1.85008 0.00002 0.00013 0.00003 0.00018 1.85025 A46 2.46543 0.00000 0.00013 0.00000 0.00006 2.46548 A47 1.64855 0.00001 0.00004 0.00002 0.00007 1.64862 A48 2.15252 -0.00001 -0.00015 -0.00005 -0.00012 2.15240 A49 1.49311 -0.00001 -0.00006 -0.00004 -0.00010 1.49300 A50 2.11069 0.00001 -0.00058 0.00003 -0.00062 2.11007 A51 1.94954 -0.00001 0.00043 -0.00024 0.00021 1.94975 A52 1.95754 -0.00003 -0.00064 0.00007 -0.00046 1.95708 A53 1.98638 0.00002 0.00028 0.00006 0.00029 1.98667 A54 1.93087 0.00002 0.00043 0.00010 0.00053 1.93140 A55 1.95285 0.00005 0.00169 -0.00002 0.00196 1.95481 A56 1.91412 -0.00002 -0.00013 0.00008 -0.00014 1.91398 A57 1.92092 -0.00001 -0.00091 -0.00001 -0.00101 1.91992 A58 1.91588 -0.00002 -0.00021 0.00012 -0.00016 1.91571 A59 1.90730 -0.00001 -0.00063 -0.00003 -0.00074 1.90655 A60 1.84997 0.00001 0.00008 -0.00015 -0.00003 1.84994 A61 1.97546 0.00000 0.00278 -0.00009 0.00287 1.97833 A62 1.90120 -0.00002 -0.00055 -0.00013 -0.00073 1.90047 A63 1.91416 0.00001 -0.00115 0.00008 -0.00113 1.91304 A64 1.90390 -0.00003 -0.00061 -0.00003 -0.00067 1.90323 A65 1.90961 0.00004 -0.00059 0.00022 -0.00045 1.90916 A66 1.85561 0.00000 -0.00005 -0.00004 -0.00006 1.85555 D1 -0.60602 0.00006 0.02010 0.00023 0.02032 -0.58571 D2 1.52325 0.00005 0.02087 0.00047 0.02135 1.54460 D3 -2.73808 0.00005 0.02053 0.00036 0.02085 -2.71722 D4 1.51295 0.00002 0.02084 0.00011 0.02097 1.53392 D5 -2.64096 0.00001 0.02161 0.00035 0.02201 -2.61896 D6 -0.61911 0.00001 0.02127 0.00024 0.02151 -0.59760 D7 -2.74687 0.00002 0.02011 0.00012 0.02022 -2.72665 D8 -0.61759 0.00002 0.02088 0.00036 0.02126 -0.59634 D9 1.40426 0.00002 0.02054 0.00025 0.02076 1.42502 D10 1.14696 -0.00009 -0.00901 -0.00013 -0.00907 1.13788 D11 -3.00504 -0.00005 -0.00876 -0.00022 -0.00895 -3.01398 D12 -0.97024 -0.00005 -0.00927 -0.00029 -0.00954 -0.97977 D13 -0.97343 -0.00004 -0.00972 -0.00008 -0.00978 -0.98321 D14 1.15776 0.00000 -0.00947 -0.00017 -0.00965 1.14811 D15 -3.09063 -0.00001 -0.00998 -0.00024 -0.01024 -3.10087 D16 -2.99791 -0.00003 -0.00871 0.00006 -0.00861 -3.00652 D17 -0.86672 0.00000 -0.00847 -0.00003 -0.00848 -0.87520 D18 1.16808 0.00000 -0.00897 -0.00011 -0.00907 1.15901 D19 -0.29942 -0.00002 -0.01632 -0.00021 -0.01652 -0.31593 D20 -2.01762 0.00001 -0.01573 -0.00015 -0.01590 -2.03352 D21 1.93863 0.00000 -0.01621 0.00000 -0.01618 1.92245 D22 -2.42978 -0.00001 -0.01703 -0.00047 -0.01752 -2.44730 D23 2.13519 0.00002 -0.01645 -0.00041 -0.01690 2.11829 D24 -0.19173 0.00000 -0.01692 -0.00026 -0.01719 -0.20892 D25 1.82480 -0.00001 -0.01657 -0.00032 -0.01686 1.80795 D26 0.10660 0.00002 -0.01598 -0.00026 -0.01624 0.09036 D27 -2.22033 0.00001 -0.01646 -0.00011 -0.01653 -2.23686 D28 0.85931 -0.00003 0.00059 0.00005 0.00070 0.86002 D29 -2.12437 0.00000 0.00032 0.00002 0.00041 -2.12396 D30 2.98329 -0.00003 0.00010 0.00005 0.00015 2.98344 D31 -0.00039 0.00000 -0.00017 0.00002 -0.00015 -0.00054 D32 -1.34921 -0.00004 0.00038 -0.00019 0.00021 -1.34900 D33 1.95030 -0.00001 0.00011 -0.00021 -0.00009 1.95022 D34 1.97720 -0.00004 -0.00055 -0.00007 -0.00051 1.97669 D35 0.00100 0.00000 0.00033 -0.00013 0.00020 0.00120 D36 -2.31836 -0.00003 -0.00023 -0.00004 -0.00022 -2.31859 D37 0.00034 0.00000 0.00015 -0.00002 0.00013 0.00047 D38 -1.97587 0.00004 0.00103 -0.00008 0.00084 -1.97503 D39 1.98796 0.00001 0.00047 0.00001 0.00042 1.98838 D40 -1.98679 -0.00001 -0.00003 -0.00008 -0.00005 -1.98684 D41 2.32019 0.00003 0.00085 -0.00014 0.00066 2.32085 D42 0.00082 0.00000 0.00029 -0.00005 0.00024 0.00106 D43 -0.34655 0.00001 0.01055 0.00008 0.01061 -0.33593 D44 1.77224 0.00003 0.01084 0.00010 0.01094 1.78318 D45 -2.45979 0.00003 0.01068 0.00012 0.01077 -2.44901 D46 2.54172 -0.00003 0.01095 0.00014 0.01111 2.55282 D47 -1.62268 -0.00001 0.01124 0.00017 0.01143 -1.61125 D48 0.42848 -0.00001 0.01108 0.00019 0.01127 0.43975 D49 2.93078 -0.00004 0.00027 -0.00018 0.00012 2.93090 D50 0.00040 0.00000 0.00018 -0.00003 0.00015 0.00055 D51 0.00083 -0.00001 -0.00005 -0.00023 -0.00028 0.00055 D52 -2.92955 0.00003 -0.00014 -0.00008 -0.00025 -2.92980 D53 -0.62124 0.00003 -0.00680 -0.00002 -0.00684 -0.62808 D54 -2.75408 0.00002 -0.00683 0.00020 -0.00664 -2.76073 D55 1.49553 0.00002 -0.00645 0.00014 -0.00630 1.48922 D56 -2.75076 0.00003 -0.00706 0.00007 -0.00702 -2.75777 D57 1.39958 0.00002 -0.00709 0.00029 -0.00682 1.39276 D58 -0.63400 0.00002 -0.00672 0.00024 -0.00648 -0.64047 D59 1.49241 0.00002 -0.00696 0.00001 -0.00695 1.48546 D60 -0.64044 0.00002 -0.00699 0.00023 -0.00675 -0.64719 D61 -2.67402 0.00001 -0.00661 0.00018 -0.00641 -2.68042 D62 0.60977 -0.00001 0.00673 0.00081 0.00756 0.61733 D63 2.73802 -0.00001 0.00688 0.00084 0.00775 2.74578 D64 -1.50538 0.00000 0.00678 0.00090 0.00768 -1.49770 D65 2.74174 0.00000 0.00682 0.00070 0.00753 2.74927 D66 -1.41319 0.00000 0.00698 0.00073 0.00772 -1.40548 D67 0.62659 0.00001 0.00687 0.00078 0.00764 0.63423 D68 -1.50826 0.00000 0.00644 0.00078 0.00722 -1.50105 D69 0.61999 0.00000 0.00660 0.00081 0.00741 0.62740 D70 2.65977 0.00001 0.00649 0.00087 0.00733 2.66710 D71 -1.14308 0.00007 0.00887 -0.00040 0.00841 -1.13467 D72 0.97802 0.00002 0.00954 -0.00059 0.00894 0.98696 D73 3.00228 0.00002 0.00854 -0.00067 0.00783 3.01012 D74 3.00965 0.00004 0.00857 -0.00039 0.00815 3.01779 D75 -1.15244 -0.00001 0.00925 -0.00058 0.00867 -1.14376 D76 0.87183 -0.00002 0.00825 -0.00066 0.00757 0.87940 D77 0.97539 0.00004 0.00907 -0.00038 0.00867 0.98405 D78 3.09649 -0.00001 0.00974 -0.00057 0.00919 3.10568 D79 -1.16243 -0.00002 0.00874 -0.00065 0.00809 -1.15435 D80 -2.53115 0.00002 -0.01033 -0.00061 -0.01096 -2.54211 D81 0.35760 -0.00002 -0.01020 -0.00079 -0.01097 0.34662 D82 1.63424 0.00000 -0.01050 -0.00073 -0.01125 1.62299 D83 -1.76020 -0.00004 -0.01036 -0.00091 -0.01126 -1.77147 D84 -0.41670 0.00000 -0.01034 -0.00075 -0.01109 -0.42779 D85 2.47204 -0.00004 -0.01020 -0.00093 -0.01110 2.46094 D86 -0.00039 0.00000 -0.00017 0.00002 -0.00015 -0.00054 D87 2.12314 0.00000 -0.00093 0.00005 -0.00094 2.12220 D88 -1.95130 0.00001 -0.00065 0.00030 -0.00036 -1.95166 D89 -2.98430 0.00003 -0.00028 0.00014 -0.00015 -2.98445 D90 -0.86078 0.00003 -0.00104 0.00016 -0.00094 -0.86172 D91 1.34797 0.00004 -0.00076 0.00041 -0.00036 1.34761 D92 2.00985 0.00000 0.01573 0.00038 0.01612 2.02597 D93 -2.14302 -0.00001 0.01652 0.00058 0.01714 -2.12588 D94 -0.11431 -0.00002 0.01601 0.00043 0.01644 -0.09786 D95 0.29217 0.00002 0.01651 0.00037 0.01687 0.30903 D96 2.42248 0.00001 0.01730 0.00057 0.01788 2.44037 D97 -1.83199 0.00001 0.01679 0.00042 0.01719 -1.81480 D98 -1.94625 0.00001 0.01629 0.00014 0.01641 -1.92984 D99 0.18407 0.00000 0.01708 0.00034 0.01743 0.20150 D100 2.21278 0.00000 0.01658 0.00020 0.01673 2.22951 D101 0.61220 -0.00006 -0.02010 -0.00023 -0.02031 0.59188 D102 -1.50739 -0.00002 -0.02081 0.00002 -0.02081 -1.52820 D103 2.75254 -0.00002 -0.02009 -0.00004 -0.02012 2.73243 D104 -1.51712 -0.00005 -0.02093 -0.00040 -0.02135 -1.53846 D105 2.64649 -0.00001 -0.02165 -0.00016 -0.02185 2.62464 D106 0.62323 -0.00001 -0.02092 -0.00021 -0.02115 0.60208 D107 2.74417 -0.00005 -0.02056 -0.00027 -0.02080 2.72337 D108 0.62459 0.00000 -0.02127 -0.00003 -0.02130 0.60329 D109 -1.39867 -0.00001 -0.02055 -0.00008 -0.02060 -1.41927 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.065750 0.001800 NO RMS Displacement 0.013621 0.001200 NO Predicted change in Energy=-6.384073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.512472 -0.281683 -0.829750 2 6 0 -2.679019 -1.029554 0.232405 3 6 0 -1.920447 -0.069261 1.143310 4 6 0 -1.803823 1.337129 0.534551 5 6 0 -2.949592 2.074520 -0.022692 6 6 0 -4.075572 1.060440 -0.328309 7 1 0 -2.879957 -0.095115 -1.719813 8 1 0 -3.339630 -1.674676 0.839771 9 1 0 -3.310648 2.849821 0.681790 10 1 0 -4.765328 1.483181 -1.079813 11 6 0 1.841739 1.118813 -0.234590 12 6 0 0.689756 2.111181 0.044675 13 6 0 -0.460600 1.350492 0.559305 14 6 0 -0.338409 -0.053819 1.171672 15 6 0 0.470235 -0.998075 0.287411 16 6 0 1.318249 -0.233605 -0.750968 17 1 0 2.540649 1.555895 -0.969408 18 1 0 1.015845 2.884748 0.768047 19 1 0 1.126844 -1.625982 0.916771 20 1 0 0.707457 -0.058885 -1.658448 21 1 0 -1.966620 -1.713723 -0.276236 22 1 0 -4.341635 -0.928873 -1.168386 23 1 0 -4.674892 0.889068 0.585866 24 1 0 -2.652879 2.613604 -0.944949 25 1 0 0.413633 2.655128 -0.880983 26 1 0 2.422574 0.958215 0.693300 27 1 0 2.168917 -0.864704 -1.066075 28 1 0 -0.209979 -1.699984 -0.240790 29 1 0 0.051316 -0.057625 2.203669 30 1 0 -2.346497 -0.079939 2.160884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543415 0.000000 3 C 2.544137 1.525563 0.000000 4 C 2.720543 2.541348 1.536919 0.000000 5 C 2.553404 3.126270 2.648490 1.472091 0.000000 6 C 1.539422 2.575430 2.843668 2.445798 1.545830 7 H 1.107743 2.173640 3.019735 2.879504 2.755428 8 H 2.181194 1.105207 2.164157 3.394530 3.866839 9 H 3.483074 3.956066 3.265991 2.140196 1.108037 10 H 2.178744 3.519722 3.930102 3.376095 2.182678 11 C 5.566254 5.027009 4.179015 3.732206 4.890310 12 C 4.914178 4.609567 3.574141 2.656515 3.640157 13 C 3.729262 3.269995 2.118470 1.343518 2.656694 14 C 3.759294 2.704207 1.582368 2.118513 3.574159 15 C 4.198002 3.149891 2.703815 3.268883 4.607844 16 C 4.831603 4.192697 3.755589 3.723855 4.906353 17 H 6.327438 5.947591 5.196738 4.602629 5.595355 18 H 5.751947 5.409315 4.181961 3.224930 4.123885 19 H 5.136218 3.912630 3.429386 4.185084 5.585127 20 H 4.306295 3.998217 3.841333 3.614502 4.538846 21 H 2.178709 1.110997 2.172901 3.160946 3.921901 22 H 1.105007 2.176384 3.456158 3.804635 3.502966 23 H 2.173902 2.790978 2.969193 2.906275 2.179977 24 H 3.022393 3.828767 3.477794 2.130541 1.108697 25 H 4.903242 4.937713 4.119221 2.942442 3.519240 26 H 6.251544 5.494534 4.485538 4.246317 5.533440 27 H 5.716112 5.021524 4.715613 4.815883 5.993898 28 H 3.642103 2.601835 2.738739 3.516468 4.669040 29 H 4.685341 3.505033 2.238827 2.858817 4.302113 30 H 3.216223 2.175171 1.103217 2.224305 3.126247 6 7 8 9 10 6 C 0.000000 7 H 2.168199 0.000000 8 H 3.063802 3.042660 0.000000 9 H 2.192554 3.824374 4.527347 0.000000 10 H 1.104188 2.540716 3.960995 2.662151 0.000000 11 C 5.918341 5.096461 5.983679 5.512098 6.670869 12 C 4.894030 4.552363 5.585772 4.117613 5.605069 13 C 3.733633 3.624562 4.185585 3.222695 4.608145 14 C 4.178266 3.849917 3.427049 4.183935 5.198958 15 C 5.028017 4.008500 3.908703 5.408966 5.952902 16 C 5.562958 4.310774 5.128642 5.743431 6.329723 17 H 6.665648 5.715935 6.948914 6.215977 7.307173 18 H 5.518389 5.499663 6.305843 4.327493 6.229039 19 H 5.986002 5.034837 4.467403 6.307089 6.954922 20 H 5.089158 3.588121 5.023026 5.484747 5.715256 21 H 3.485164 2.353293 1.769789 4.852851 4.324199 22 H 2.175750 1.770798 2.364938 4.331815 2.450585 23 H 1.106467 3.083271 2.901754 2.390590 1.770773 24 H 2.194680 2.826506 4.695338 1.770519 2.399684 25 H 4.795981 4.372093 5.982907 4.043566 5.313626 26 H 6.578757 5.920258 6.336921 6.037230 7.421958 27 H 6.576026 5.148861 5.884929 6.846777 7.320963 28 H 4.750833 3.448463 3.311037 5.582654 5.620294 29 H 4.969124 4.897701 3.996697 4.698102 6.029544 30 H 3.238247 3.917220 2.296702 3.420643 4.335459 11 12 13 14 15 11 C 0.000000 12 C 1.545913 0.000000 13 C 2.446366 1.472009 0.000000 14 C 2.847048 2.648485 1.536884 0.000000 15 C 2.575796 3.126433 2.540895 1.525595 0.000000 16 C 1.539390 2.554618 2.718544 2.544285 1.543300 17 H 1.104298 2.182318 3.374411 3.932478 3.519798 18 H 2.192238 1.108154 2.139487 3.260689 3.950319 19 H 3.061145 3.862381 3.392220 2.164172 1.105214 20 H 2.168165 2.758646 2.875610 3.017191 2.173643 21 H 4.746429 4.667891 3.515059 2.739122 2.601559 22 H 6.580205 6.002362 4.821085 4.718836 5.027745 23 H 6.572094 5.528644 4.239561 4.476304 5.488416 24 H 4.789635 3.522073 2.943522 4.117281 4.931205 25 H 2.194897 1.108587 2.130912 3.480999 3.835914 26 H 1.106409 2.180070 2.912821 2.979275 2.793465 27 H 2.175488 3.503936 3.803065 3.457127 2.176059 28 H 3.486431 3.926321 3.163600 2.172879 1.111019 29 H 3.245724 3.126112 2.224586 1.103140 2.175312 30 H 4.971582 4.300951 2.857935 2.238669 3.505261 16 17 18 19 20 16 C 0.000000 17 H 2.178139 0.000000 18 H 3.481807 2.666389 0.000000 19 H 2.180987 3.959907 4.514546 0.000000 20 H 1.107752 2.538284 3.827265 3.043589 0.000000 21 H 3.634072 5.611271 5.579566 3.316698 3.435067 22 H 5.717685 7.319802 6.855368 5.893904 5.146879 23 H 6.242216 7.411314 6.033276 6.332071 5.908066 24 H 4.890203 5.300196 4.058005 5.977157 4.352371 25 H 3.029853 2.395898 1.770504 4.697711 2.838424 26 H 2.173909 1.770809 2.386631 2.899471 3.083317 27 H 1.105085 2.450883 4.330354 2.365827 1.770908 28 H 2.178539 4.324071 4.851821 1.769893 2.354708 29 H 3.219622 4.343805 3.413046 2.296217 3.917457 30 H 4.683253 6.029833 4.694114 4.000271 4.890233 21 22 23 24 25 21 H 0.000000 22 H 2.655676 0.000000 23 H 3.853891 2.548209 0.000000 24 H 4.432143 3.930772 3.066914 0.000000 25 H 5.011804 5.961563 5.582446 3.067460 0.000000 26 H 5.229176 7.265088 7.098617 5.584300 3.064919 27 H 4.295037 6.511671 7.255504 5.946680 3.937574 28 H 1.757052 4.304141 5.227045 5.007060 4.445867 29 H 3.600647 5.606055 5.084345 4.935781 4.123757 30 H 2.958566 3.973072 2.973395 4.122529 4.934760 26 27 28 29 30 26 H 0.000000 27 H 2.546129 0.000000 28 H 3.856019 2.652911 0.000000 29 H 2.989316 3.978295 2.956518 0.000000 30 H 5.096627 5.605183 3.599624 2.398299 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 -2.418442 -0.717142 -0.932935 2 6 0 -1.575000 -1.523583 0.077209 3 6 0 -0.791464 -0.615896 1.020352 4 6 0 -0.670664 0.817266 0.478525 5 6 0 -1.818003 1.591634 -0.022495 6 6 0 -2.959277 0.604259 -0.357421 7 1 0 -1.799062 -0.493487 -1.823688 8 1 0 -2.231907 -2.191220 0.663908 9 1 0 -2.159234 2.335134 0.724844 10 1 0 -3.657171 1.069512 -1.075555 11 6 0 2.959061 0.602280 -0.363044 12 6 0 1.822148 1.590702 -0.016202 13 6 0 0.672852 0.816760 0.480730 14 6 0 0.790902 -0.616750 1.022142 15 6 0 1.574891 -1.524473 0.079357 16 6 0 2.413160 -0.718445 -0.935235 17 1 0 3.649992 1.067968 -1.087767 18 1 0 2.168227 2.325081 0.738067 19 1 0 2.235495 -2.188391 0.666139 20 1 0 1.789059 -0.494069 -1.822516 21 1 0 -0.878275 -2.188892 -0.476193 22 1 0 -3.259752 -1.339266 -1.288179 23 1 0 -3.544908 0.394297 0.557577 24 1 0 -1.531289 2.172099 -0.922531 25 1 0 1.536128 2.181583 -0.909520 26 1 0 3.553698 0.391298 0.545821 27 1 0 3.251916 -1.341460 -1.295171 28 1 0 0.878761 -2.193436 -0.470421 29 1 0 1.197818 -0.674394 2.045868 30 1 0 -1.200479 -0.672019 2.043409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7398264 0.7176348 0.6058513 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 420.2714661393 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000381 -0.000001 0.000026 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108355734537E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 0.000027313 -0.000033864 0.000033707 2 6 -0.000039455 0.000048765 0.000009226 3 6 -0.000073045 -0.000006372 0.000019225 4 6 -0.000004347 0.000006123 -0.000008713 5 6 -0.000007371 0.000001571 -0.000002777 6 6 -0.000014726 -0.000001925 0.000057998 7 1 0.000010384 0.000009732 -0.000022345 8 1 0.000000080 -0.000009237 -0.000002533 9 1 0.000006904 -0.000017329 0.000020823 10 1 0.000011391 -0.000004253 -0.000024943 11 6 0.000033512 0.000017200 0.000036405 12 6 0.000025258 0.000006406 0.000024480 13 6 0.000000751 0.000000916 -0.000014288 14 6 0.000072291 -0.000018817 -0.000032744 15 6 0.000035444 0.000040268 0.000030269 16 6 -0.000007575 -0.000038239 0.000007019 17 1 0.000016489 -0.000003871 0.000014735 18 1 -0.000007496 0.000007402 -0.000016955 19 1 -0.000001501 -0.000010923 0.000002396 20 1 -0.000028297 0.000015413 -0.000008725 21 1 0.000011306 -0.000018691 -0.000009610 22 1 0.000008434 0.000000956 0.000004885 23 1 -0.000007933 0.000013874 -0.000024837 24 1 -0.000009422 0.000016430 -0.000004794 25 1 -0.000011740 -0.000014200 -0.000026135 26 1 -0.000025353 -0.000007611 -0.000003731 27 1 -0.000020796 0.000011131 -0.000015909 28 1 -0.000002739 -0.000017330 -0.000010047 29 1 -0.000018079 0.000006027 -0.000012784 30 1 0.000020318 0.000000444 -0.000019300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073045 RMS 0.000021984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036644 RMS 0.000009197 Search for a local minimum. Step number 32 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 27 28 30 31 32 DE= -5.58D-06 DEPred=-6.38D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.0790D+00 3.8932D-01 Trust test= 8.73D-01 RLast= 1.30D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 -1 0 1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00314 0.00816 0.01531 0.01793 Eigenvalues --- 0.01926 0.02183 0.02330 0.03351 0.03451 Eigenvalues --- 0.03751 0.03899 0.04157 0.04927 0.05245 Eigenvalues --- 0.05386 0.05543 0.05562 0.05954 0.06020 Eigenvalues --- 0.06135 0.06152 0.06383 0.06608 0.06767 Eigenvalues --- 0.06935 0.07066 0.07393 0.07983 0.08099 Eigenvalues --- 0.08230 0.09004 0.09090 0.09142 0.09149 Eigenvalues --- 0.09284 0.09322 0.09332 0.09510 0.09620 Eigenvalues --- 0.09732 0.09890 0.10660 0.12381 0.12625 Eigenvalues --- 0.12650 0.13010 0.17254 0.18536 0.18852 Eigenvalues --- 0.19449 0.21856 0.29036 0.31900 0.32651 Eigenvalues --- 0.34342 0.36755 0.36859 0.37131 0.37221 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37234 0.37255 0.37275 Eigenvalues --- 0.37464 0.37666 0.38378 0.41464 0.41735 Eigenvalues --- 0.42083 0.42766 0.44607 0.45210 0.46470 Eigenvalues --- 0.46511 0.46739 0.52517 0.67714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.45958699D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85806 -0.56997 -0.21019 -0.09285 0.01495 Iteration 1 RMS(Cart)= 0.00591771 RMS(Int)= 0.00006001 Iteration 2 RMS(Cart)= 0.00002116 RMS(Int)= 0.00005799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91663 -0.00004 -0.00025 -0.00003 -0.00031 2.91632 R2 2.90909 0.00001 0.00009 0.00002 0.00014 2.90923 R3 2.09333 0.00003 0.00012 0.00000 0.00012 2.09345 R4 2.08816 -0.00001 -0.00005 -0.00002 -0.00007 2.08809 R5 2.88290 -0.00001 0.00011 -0.00005 0.00001 2.88291 R6 2.08854 0.00000 0.00001 -0.00001 0.00000 2.08854 R7 2.09948 0.00002 0.00001 0.00006 0.00008 2.09956 R8 2.90436 0.00000 -0.00004 0.00000 -0.00003 2.90432 R9 2.99024 0.00004 0.00025 -0.00001 0.00023 2.99047 R10 2.08478 -0.00003 -0.00012 0.00001 -0.00011 2.08467 R11 2.78185 0.00000 0.00008 -0.00002 0.00008 2.78193 R12 2.53888 0.00002 0.00008 -0.00003 0.00007 2.53895 R13 2.92120 0.00000 0.00014 -0.00003 0.00014 2.92134 R14 2.09389 0.00000 0.00000 0.00000 0.00001 2.09389 R15 2.09513 0.00001 -0.00001 -0.00001 -0.00002 2.09511 R16 2.08661 0.00001 -0.00005 0.00003 -0.00001 2.08660 R17 2.09092 -0.00002 -0.00010 -0.00002 -0.00012 2.09080 R18 2.92135 0.00000 0.00012 -0.00003 0.00013 2.92148 R19 2.90903 0.00002 0.00013 0.00001 0.00016 2.90919 R20 2.08682 0.00000 -0.00008 0.00001 -0.00007 2.08675 R21 2.09081 -0.00002 -0.00010 -0.00001 -0.00010 2.09071 R22 2.78169 0.00000 0.00010 0.00000 0.00013 2.78182 R23 2.09411 -0.00001 -0.00004 -0.00001 -0.00005 2.09406 R24 2.09493 0.00002 0.00003 0.00001 0.00003 2.09496 R25 2.90429 0.00001 -0.00003 0.00003 0.00001 2.90430 R26 2.88296 -0.00002 0.00005 -0.00004 -0.00004 2.88292 R27 2.08463 -0.00002 -0.00004 0.00000 -0.00004 2.08460 R28 2.91641 -0.00003 -0.00022 -0.00002 -0.00027 2.91614 R29 2.08855 0.00001 0.00003 0.00000 0.00002 2.08858 R30 2.09952 0.00002 -0.00001 0.00005 0.00004 2.09956 R31 2.09335 0.00003 0.00010 0.00002 0.00012 2.09346 R32 2.08831 -0.00002 -0.00007 -0.00005 -0.00012 2.08819 A1 1.97775 0.00000 -0.00078 0.00010 -0.00088 1.97687 A2 1.90310 0.00001 0.00018 -0.00001 0.00019 1.90329 A3 1.90954 0.00000 0.00021 -0.00003 0.00027 1.90981 A4 1.90049 0.00000 0.00009 -0.00003 0.00012 1.90061 A5 1.91343 0.00000 0.00030 -0.00004 0.00032 1.91376 A6 1.85549 0.00000 0.00006 0.00001 0.00003 1.85553 A7 1.95456 0.00000 -0.00020 -0.00002 -0.00055 1.95401 A8 1.91586 0.00000 0.00002 0.00002 0.00013 1.91599 A9 1.90667 0.00000 0.00006 0.00003 0.00020 1.90687 A10 1.91400 0.00001 0.00014 -0.00003 0.00021 1.91421 A11 1.92001 0.00000 0.00005 0.00000 0.00015 1.92015 A12 1.84982 0.00000 -0.00006 0.00001 -0.00011 1.84971 A13 1.95761 0.00000 0.00018 0.00001 0.00008 1.95768 A14 2.11062 -0.00001 -0.00001 -0.00005 0.00001 2.11062 A15 1.93117 0.00001 0.00003 0.00004 0.00006 1.93123 A16 1.49302 0.00000 -0.00004 0.00000 -0.00003 1.49299 A17 1.98614 0.00000 0.00010 0.00000 0.00016 1.98629 A18 1.94945 0.00000 -0.00025 0.00001 -0.00026 1.94919 A19 2.15226 -0.00001 0.00025 -0.00004 0.00012 2.15238 A20 1.64854 0.00000 0.00004 0.00001 0.00005 1.64859 A21 2.46570 0.00001 -0.00039 0.00005 -0.00025 2.46545 A22 1.88932 0.00000 -0.00002 0.00002 -0.00014 1.88918 A23 1.94275 0.00000 -0.00022 -0.00003 -0.00020 1.94255 A24 1.92852 0.00000 0.00020 0.00000 0.00024 1.92876 A25 1.92555 0.00000 0.00008 -0.00006 0.00006 1.92562 A26 1.92778 0.00000 -0.00003 0.00002 0.00004 1.92782 A27 1.85028 0.00000 -0.00001 0.00005 0.00002 1.85030 A28 1.94969 0.00000 -0.00035 0.00009 -0.00035 1.94934 A29 1.91834 0.00000 -0.00004 0.00000 -0.00001 1.91833 A30 1.90945 0.00000 0.00011 -0.00001 0.00013 1.90958 A31 1.91602 0.00000 0.00010 -0.00008 0.00007 1.91610 A32 1.91007 0.00001 0.00018 -0.00003 0.00016 1.91022 A33 1.85798 0.00000 0.00001 0.00003 0.00003 1.85801 A34 1.95104 -0.00001 -0.00056 -0.00006 -0.00071 1.95033 A35 1.91533 0.00000 0.00019 0.00000 0.00024 1.91556 A36 1.91015 0.00001 0.00018 -0.00002 0.00016 1.91031 A37 1.91744 0.00000 0.00009 0.00008 0.00021 1.91765 A38 1.90956 0.00000 0.00012 -0.00003 0.00011 1.90967 A39 1.85798 0.00000 0.00002 0.00003 0.00003 1.85801 A40 1.88996 0.00000 -0.00007 -0.00004 -0.00024 1.88973 A41 1.92490 0.00000 0.00019 -0.00002 0.00021 1.92511 A42 1.92809 0.00000 -0.00011 0.00001 -0.00006 1.92803 A43 1.94173 0.00000 -0.00007 0.00005 0.00003 1.94176 A44 1.92926 0.00000 0.00009 -0.00006 0.00006 1.92931 A45 1.85025 0.00000 -0.00003 0.00005 0.00001 1.85026 A46 2.46548 0.00001 -0.00033 0.00004 -0.00020 2.46528 A47 1.64862 0.00000 0.00002 -0.00001 0.00000 1.64862 A48 2.15240 -0.00001 0.00021 -0.00003 0.00009 2.15249 A49 1.49300 0.00000 -0.00002 0.00000 -0.00002 1.49298 A50 2.11007 0.00000 0.00016 -0.00002 0.00021 2.11028 A51 1.94975 -0.00001 -0.00042 0.00001 -0.00043 1.94932 A52 1.95708 0.00001 0.00038 0.00002 0.00029 1.95737 A53 1.98667 0.00000 -0.00003 -0.00004 -0.00001 1.98667 A54 1.93140 0.00001 -0.00004 0.00002 -0.00002 1.93138 A55 1.95481 0.00000 -0.00030 -0.00005 -0.00068 1.95413 A56 1.91398 0.00001 0.00012 -0.00003 0.00019 1.91417 A57 1.91992 0.00000 0.00016 0.00000 0.00026 1.92017 A58 1.91571 0.00000 -0.00001 0.00004 0.00012 1.91583 A59 1.90655 0.00000 0.00012 0.00004 0.00026 1.90682 A60 1.84994 0.00000 -0.00007 0.00001 -0.00011 1.84982 A61 1.97833 0.00000 -0.00096 -0.00002 -0.00118 1.97715 A62 1.90047 0.00000 0.00008 -0.00002 0.00012 1.90059 A63 1.91304 0.00000 0.00041 0.00002 0.00049 1.91353 A64 1.90323 0.00001 0.00016 -0.00001 0.00018 1.90341 A65 1.90916 0.00000 0.00031 0.00001 0.00041 1.90957 A66 1.85555 0.00000 0.00007 0.00001 0.00005 1.85560 D1 -0.58571 -0.00001 -0.00824 0.00008 -0.00815 -0.59386 D2 1.54460 0.00000 -0.00818 0.00003 -0.00816 1.53644 D3 -2.71722 -0.00001 -0.00821 0.00007 -0.00811 -2.72533 D4 1.53392 -0.00001 -0.00853 0.00010 -0.00845 1.52547 D5 -2.61896 0.00000 -0.00847 0.00005 -0.00847 -2.62742 D6 -0.59760 0.00000 -0.00850 0.00009 -0.00841 -0.60601 D7 -2.72665 -0.00001 -0.00824 0.00008 -0.00815 -2.73480 D8 -0.59634 0.00000 -0.00818 0.00004 -0.00817 -0.60450 D9 1.42502 0.00000 -0.00821 0.00007 -0.00811 1.41691 D10 1.13788 0.00001 0.00281 -0.00026 0.00248 1.14036 D11 -3.01398 0.00000 0.00268 -0.00031 0.00233 -3.01166 D12 -0.97977 0.00000 0.00273 -0.00028 0.00243 -0.97735 D13 -0.98321 0.00000 0.00304 -0.00029 0.00274 -0.98047 D14 1.14811 0.00000 0.00291 -0.00034 0.00258 1.15069 D15 -3.10087 -0.00001 0.00297 -0.00031 0.00268 -3.09818 D16 -3.00652 0.00000 0.00276 -0.00026 0.00245 -3.00407 D17 -0.87520 0.00000 0.00263 -0.00031 0.00230 -0.87291 D18 1.15901 -0.00001 0.00268 -0.00028 0.00240 1.16140 D19 -0.31593 0.00000 0.00714 -0.00004 0.00709 -0.30884 D20 -2.03352 0.00000 0.00707 -0.00002 0.00708 -2.02644 D21 1.92245 0.00001 0.00745 -0.00001 0.00741 1.92986 D22 -2.44730 0.00000 0.00715 -0.00002 0.00715 -2.44016 D23 2.11829 0.00000 0.00708 0.00000 0.00714 2.12543 D24 -0.20892 0.00000 0.00746 0.00000 0.00747 -0.20145 D25 1.80795 0.00000 0.00712 -0.00002 0.00707 1.81502 D26 0.09036 0.00000 0.00705 0.00001 0.00706 0.09742 D27 -2.23686 0.00000 0.00743 0.00001 0.00739 -2.22947 D28 0.86002 0.00001 -0.00034 0.00020 -0.00021 0.85981 D29 -2.12396 0.00001 0.00016 0.00008 0.00017 -2.12379 D30 2.98344 0.00000 -0.00034 0.00014 -0.00020 2.98324 D31 -0.00054 0.00000 0.00016 0.00002 0.00018 -0.00036 D32 -1.34900 0.00000 -0.00062 0.00015 -0.00049 -1.34948 D33 1.95022 -0.00001 -0.00012 0.00003 -0.00011 1.95011 D34 1.97669 0.00000 0.00005 -0.00002 -0.00009 1.97660 D35 0.00120 0.00000 -0.00041 -0.00004 -0.00045 0.00075 D36 -2.31859 0.00000 -0.00002 -0.00006 -0.00014 -2.31873 D37 0.00047 0.00000 -0.00014 -0.00002 -0.00016 0.00031 D38 -1.97503 -0.00001 -0.00060 -0.00004 -0.00052 -1.97554 D39 1.98838 0.00000 -0.00022 -0.00006 -0.00021 1.98817 D40 -1.98684 0.00000 -0.00021 -0.00001 -0.00029 -1.98713 D41 2.32085 0.00000 -0.00067 -0.00003 -0.00065 2.32020 D42 0.00106 0.00000 -0.00029 -0.00005 -0.00034 0.00072 D43 -0.33593 -0.00001 -0.00503 -0.00035 -0.00537 -0.34130 D44 1.78318 -0.00001 -0.00508 -0.00044 -0.00551 1.77767 D45 -2.44901 0.00000 -0.00511 -0.00039 -0.00547 -2.45448 D46 2.55282 0.00000 -0.00572 -0.00017 -0.00591 2.54692 D47 -1.61125 0.00000 -0.00577 -0.00025 -0.00605 -1.61730 D48 0.43975 0.00000 -0.00580 -0.00021 -0.00600 0.43374 D49 2.93090 0.00000 -0.00077 0.00000 -0.00081 2.93009 D50 0.00055 0.00000 -0.00016 -0.00002 -0.00018 0.00037 D51 0.00055 0.00000 -0.00023 -0.00015 -0.00038 0.00017 D52 -2.92980 0.00000 0.00038 -0.00017 0.00024 -2.92955 D53 -0.62808 0.00001 0.00386 0.00039 0.00428 -0.62380 D54 -2.76073 0.00001 0.00407 0.00040 0.00447 -2.75625 D55 1.48922 0.00001 0.00390 0.00042 0.00431 1.49354 D56 -2.75777 0.00001 0.00409 0.00045 0.00458 -2.75320 D57 1.39276 0.00002 0.00431 0.00046 0.00478 1.39754 D58 -0.64047 0.00001 0.00413 0.00048 0.00461 -0.63586 D59 1.48546 0.00001 0.00408 0.00042 0.00450 1.48996 D60 -0.64719 0.00001 0.00429 0.00042 0.00470 -0.64249 D61 -2.68042 0.00001 0.00412 0.00045 0.00454 -2.67589 D62 0.61733 0.00001 -0.00282 0.00027 -0.00257 0.61476 D63 2.74578 0.00001 -0.00283 0.00030 -0.00256 2.74322 D64 -1.49770 0.00001 -0.00281 0.00036 -0.00246 -1.50016 D65 2.74927 0.00000 -0.00294 0.00033 -0.00262 2.74665 D66 -1.40548 0.00000 -0.00296 0.00036 -0.00261 -1.40808 D67 0.63423 0.00001 -0.00294 0.00042 -0.00251 0.63172 D68 -1.50105 0.00001 -0.00272 0.00036 -0.00235 -1.50340 D69 0.62740 0.00001 -0.00273 0.00039 -0.00234 0.62506 D70 2.66710 0.00001 -0.00271 0.00045 -0.00224 2.66486 D71 -1.13467 -0.00002 -0.00342 -0.00019 -0.00354 -1.13821 D72 0.98696 -0.00001 -0.00380 -0.00022 -0.00400 0.98296 D73 3.01012 -0.00001 -0.00345 -0.00021 -0.00361 3.00651 D74 3.01779 -0.00001 -0.00334 -0.00020 -0.00350 3.01429 D75 -1.14376 -0.00001 -0.00373 -0.00023 -0.00397 -1.14773 D76 0.87940 -0.00001 -0.00338 -0.00022 -0.00357 0.87582 D77 0.98405 -0.00001 -0.00348 -0.00027 -0.00373 0.98032 D78 3.10568 -0.00001 -0.00386 -0.00030 -0.00419 3.10149 D79 -1.15435 -0.00001 -0.00351 -0.00029 -0.00380 -1.15814 D80 -2.54211 -0.00001 0.00468 -0.00025 0.00445 -2.53766 D81 0.34662 -0.00001 0.00391 -0.00022 0.00367 0.35030 D82 1.62299 -0.00001 0.00453 -0.00024 0.00432 1.62731 D83 -1.77147 -0.00001 0.00376 -0.00021 0.00355 -1.76791 D84 -0.42779 -0.00001 0.00455 -0.00029 0.00426 -0.42353 D85 2.46094 -0.00001 0.00379 -0.00026 0.00349 2.46443 D86 -0.00054 0.00000 0.00016 0.00002 0.00018 -0.00036 D87 2.12220 0.00000 0.00039 0.00000 0.00045 2.12265 D88 -1.95166 0.00001 0.00063 0.00002 0.00066 -1.95099 D89 -2.98445 0.00000 0.00070 -0.00001 0.00069 -2.98376 D90 -0.86172 -0.00001 0.00092 -0.00003 0.00096 -0.86076 D91 1.34761 0.00000 0.00117 -0.00001 0.00118 1.34879 D92 2.02597 0.00000 -0.00681 0.00016 -0.00667 2.01931 D93 -2.12588 0.00001 -0.00695 0.00015 -0.00684 -2.13272 D94 -0.09786 0.00000 -0.00688 0.00015 -0.00672 -0.10459 D95 0.30903 0.00000 -0.00711 0.00016 -0.00694 0.30209 D96 2.44037 0.00001 -0.00725 0.00015 -0.00711 2.43325 D97 -1.81480 0.00001 -0.00718 0.00015 -0.00699 -1.82180 D98 -1.92984 0.00000 -0.00735 0.00017 -0.00714 -1.93698 D99 0.20150 0.00000 -0.00748 0.00016 -0.00732 0.19418 D100 2.22951 0.00000 -0.00741 0.00016 -0.00720 2.22231 D101 0.59188 0.00001 0.00830 -0.00007 0.00822 0.60010 D102 -1.52820 0.00001 0.00873 -0.00003 0.00872 -1.51948 D103 2.73243 0.00001 0.00839 -0.00004 0.00833 2.74076 D104 -1.53846 0.00000 0.00836 -0.00002 0.00835 -1.53011 D105 2.62464 0.00000 0.00879 0.00002 0.00885 2.63349 D106 0.60208 0.00000 0.00845 0.00000 0.00847 0.61055 D107 2.72337 0.00001 0.00838 -0.00008 0.00827 2.73164 D108 0.60329 0.00001 0.00881 -0.00004 0.00877 0.61206 D109 -1.41927 0.00001 0.00847 -0.00005 0.00839 -1.41088 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028409 0.001800 NO RMS Displacement 0.005919 0.001200 NO Predicted change in Energy=-2.453281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.504533 -0.281129 -0.832720 2 6 0 -2.679156 -1.029383 0.235219 3 6 0 -1.920477 -0.069055 1.146009 4 6 0 -1.803949 1.337359 0.537335 5 6 0 -2.949680 2.074834 -0.019986 6 6 0 -4.072682 1.059591 -0.332996 7 1 0 -2.864924 -0.092344 -1.717309 8 1 0 -3.345193 -1.669652 0.841798 9 1 0 -3.314198 2.846249 0.686979 10 1 0 -4.758704 1.482113 -1.088023 11 6 0 1.839051 1.117647 -0.239053 12 6 0 0.689408 2.111199 0.045963 13 6 0 -0.460679 1.350702 0.561666 14 6 0 -0.338315 -0.053549 1.174145 15 6 0 0.470500 -0.998045 0.290329 16 6 0 1.310679 -0.233472 -0.754110 17 1 0 2.535373 1.554207 -0.976581 18 1 0 1.018502 2.882395 0.770466 19 1 0 1.132447 -1.620752 0.919287 20 1 0 0.692590 -0.056618 -1.656296 21 1 0 -1.967554 -1.718403 -0.268047 22 1 0 -4.330221 -0.928548 -1.179204 23 1 0 -4.676959 0.886378 0.577486 24 1 0 -2.651712 2.618599 -0.939070 25 1 0 0.411652 2.657950 -0.877573 26 1 0 2.423664 0.955398 0.686109 27 1 0 2.158081 -0.864823 -1.077189 28 1 0 -0.208812 -1.704974 -0.232355 29 1 0 0.051106 -0.057195 2.206237 30 1 0 -2.346092 -0.079949 2.163700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543251 0.000000 3 C 2.543536 1.525570 0.000000 4 C 2.718187 2.541404 1.536901 0.000000 5 C 2.553226 3.126416 2.648597 1.472133 0.000000 6 C 1.539496 2.574606 2.844869 2.445768 1.545907 7 H 1.107807 2.173687 3.015147 2.872827 2.754042 8 H 2.181146 1.105209 2.164317 3.392676 3.862678 9 H 3.482270 3.953213 3.263765 2.140092 1.108040 10 H 2.178796 3.518963 3.930974 3.375400 2.182794 11 C 5.555439 5.024825 4.178602 3.731286 4.888368 12 C 4.907592 4.609371 3.574229 2.656521 3.639867 13 C 3.724544 3.270017 2.118532 1.343556 2.656655 14 C 3.755561 2.704325 1.582489 2.118546 3.574240 15 C 4.192385 3.150294 2.704068 3.269287 4.608309 16 C 4.816089 4.187008 3.752047 3.719711 4.900804 17 H 6.314239 5.944301 5.195669 4.600943 5.592131 18 H 5.747690 5.409360 4.182068 3.226099 4.125947 19 H 5.134754 3.917395 3.432129 4.185538 5.585996 20 H 4.283050 3.986574 3.831604 3.603872 4.526227 21 H 2.178742 1.111037 2.173044 3.164347 3.926163 22 H 1.104972 2.176413 3.457197 3.803011 3.502854 23 H 2.174014 2.788997 2.972249 2.908468 2.180113 24 H 3.024407 3.832426 3.479331 2.130740 1.108684 25 H 4.896601 4.938404 4.119499 2.941906 3.517675 26 H 6.243345 5.493763 4.486934 4.247439 5.533944 27 H 5.697864 5.014814 4.712801 4.811858 5.987361 28 H 3.639993 2.603392 2.739693 3.520323 4.673800 29 H 4.682731 3.504909 2.238607 2.858538 4.301899 30 H 3.218850 2.175177 1.103160 2.224353 3.126643 6 7 8 9 10 6 C 0.000000 7 H 2.168399 0.000000 8 H 3.059109 3.044271 0.000000 9 H 2.192668 3.823320 4.518660 0.000000 10 H 1.104182 2.541913 3.956747 2.664225 0.000000 11 C 5.912764 5.077076 5.984451 5.513762 6.662129 12 C 4.891522 4.538502 5.586250 4.120687 5.600322 13 C 3.732524 3.613378 4.185861 3.224118 4.605623 14 C 4.178044 3.840021 3.429804 4.183544 5.197644 15 C 5.026221 3.996993 3.913398 5.409239 5.949421 16 C 5.552470 4.287578 5.127054 5.740288 6.316023 17 H 6.657720 5.694121 6.948440 6.217257 7.295285 18 H 5.519094 5.488087 6.306192 4.333655 6.228233 19 H 5.987137 5.026593 4.478577 6.307195 6.954331 20 H 5.069996 3.558216 5.014583 5.474662 5.692736 21 H 3.486120 2.355780 1.769752 4.854027 4.325065 22 H 2.176026 1.770845 2.367270 4.331747 2.450143 23 H 1.106405 3.083416 2.894262 2.389603 1.770735 24 H 2.194764 2.828485 4.694838 1.770522 2.398584 25 H 4.791719 4.359498 5.983165 4.045397 5.306550 26 H 6.576621 5.902825 6.339940 6.041389 7.416966 27 H 6.563505 5.122212 5.883561 6.843258 7.304119 28 H 4.752098 3.443921 3.315409 5.585896 5.620606 29 H 4.969963 4.888627 3.999569 4.697170 6.029584 30 H 3.242400 3.915555 2.296254 3.417685 4.339866 11 12 13 14 15 11 C 0.000000 12 C 1.545981 0.000000 13 C 2.446267 1.472075 0.000000 14 C 2.847762 2.648612 1.536888 0.000000 15 C 2.574748 3.126505 2.541127 1.525576 0.000000 16 C 1.539475 2.554129 2.716355 2.543565 1.543155 17 H 1.104263 2.182526 3.374010 3.933012 3.518913 18 H 2.192434 1.108130 2.139547 3.259399 3.948247 19 H 3.056119 3.858294 3.390498 2.164305 1.105227 20 H 2.168375 2.756289 2.868786 3.012336 2.173696 21 H 4.747027 4.671606 3.518309 2.739722 2.602846 22 H 6.567398 5.994812 4.816530 4.715845 5.021084 23 H 6.571043 5.529973 4.241800 4.479208 5.489066 24 H 4.786422 3.520061 2.942856 4.117993 4.933533 25 H 2.194928 1.108605 2.131026 3.481986 3.838457 26 H 1.106355 2.180208 2.913964 2.980718 2.790597 27 H 2.175877 3.503595 3.801618 3.458130 2.176186 28 H 3.487259 3.930323 3.167185 2.173066 1.111041 29 H 3.249068 3.126683 2.224569 1.103120 2.175268 30 H 4.972211 4.301186 2.857981 2.238546 3.505084 16 17 18 19 20 16 C 0.000000 17 H 2.178340 0.000000 18 H 3.481139 2.667799 0.000000 19 H 2.180956 3.955108 4.507046 0.000000 20 H 1.107813 2.540201 3.825336 3.045261 0.000000 21 H 3.631541 5.611448 5.582328 3.321040 3.430033 22 H 5.699438 7.303527 6.850792 5.892669 5.120206 23 H 6.235305 7.408026 6.038179 6.336539 5.891611 24 H 4.885598 5.295299 4.057410 5.978750 4.342299 25 H 3.030481 2.395462 1.770502 4.696332 2.837995 26 H 2.174024 1.770760 2.386402 2.891049 3.083449 27 H 1.105022 2.450343 4.330602 2.368390 1.770939 28 H 2.178624 4.325123 4.853443 1.769844 2.357374 29 H 3.221995 4.347244 3.411522 2.295702 3.915439 30 H 4.680723 6.029970 4.694367 4.002858 4.881240 21 22 23 24 25 21 H 0.000000 22 H 2.652598 0.000000 23 H 3.852361 2.549538 0.000000 24 H 4.441614 3.931579 3.066294 0.000000 25 H 5.018427 5.953093 5.581185 3.064234 0.000000 26 H 5.228998 7.255592 7.101790 5.582732 3.064633 27 H 4.290009 6.489417 7.247236 5.940322 3.936977 28 H 1.759155 4.299462 5.228316 5.016024 4.453806 29 H 3.599539 5.605041 5.088984 4.935388 4.124547 30 H 2.956555 3.978932 2.980403 4.123439 4.934632 26 27 28 29 30 26 H 0.000000 27 H 2.548129 0.000000 28 H 3.853711 2.649865 0.000000 29 H 2.994189 3.984030 2.954566 0.000000 30 H 5.099588 5.604192 3.598577 2.397683 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 -2.410432 -0.716387 -0.936700 2 6 0 -1.574921 -1.523765 0.079019 3 6 0 -0.791430 -0.616362 1.022485 4 6 0 -0.670871 0.817075 0.481386 5 6 0 -1.818243 1.591614 -0.019417 6 6 0 -2.956542 0.603424 -0.362323 7 1 0 -1.783833 -0.490384 -1.821874 8 1 0 -2.237163 -2.186804 0.664938 9 1 0 -2.163056 2.330772 0.730584 10 1 0 -3.650788 1.068832 -1.083874 11 6 0 2.956220 0.601880 -0.367378 12 6 0 1.821621 1.590891 -0.014389 13 6 0 0.672684 0.816728 0.483226 14 6 0 0.791058 -0.616954 1.024119 15 6 0 1.575372 -1.524429 0.081398 16 6 0 2.405657 -0.717378 -0.938712 17 1 0 3.644489 1.067608 -1.094551 18 1 0 2.170578 2.322527 0.741183 19 1 0 2.241412 -2.183363 0.667677 20 1 0 1.774383 -0.490745 -1.820404 21 1 0 -0.878848 -2.193847 -0.469501 22 1 0 -3.248312 -1.338330 -1.300166 23 1 0 -3.547225 0.391377 0.548863 24 1 0 -1.530204 2.177020 -0.915807 25 1 0 1.534002 2.184846 -0.905174 26 1 0 3.554556 0.389017 0.538549 27 1 0 3.241102 -1.339965 -1.306804 28 1 0 0.880291 -2.198525 -0.463459 29 1 0 1.197633 -0.674845 2.047946 30 1 0 -1.200049 -0.673213 2.045598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7372495 0.7187198 0.6070009 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 420.3435138469 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000012 -0.000056 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108353264649E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.000041057 -0.000016545 0.000011640 2 6 0.000048235 -0.000002843 -0.000031234 3 6 0.000006153 -0.000028684 0.000039721 4 6 0.000030291 0.000043184 0.000005299 5 6 0.000000340 -0.000006399 -0.000002525 6 6 0.000008829 0.000002239 -0.000004567 7 1 -0.000007789 -0.000002394 -0.000005965 8 1 -0.000004270 0.000004239 0.000001966 9 1 0.000000438 -0.000017874 0.000013362 10 1 0.000014287 0.000003022 -0.000018003 11 6 0.000001883 0.000015231 -0.000022343 12 6 0.000009513 0.000005840 0.000014837 13 6 -0.000026574 0.000025509 0.000003001 14 6 -0.000012587 -0.000035530 0.000019958 15 6 -0.000037482 -0.000015537 -0.000024483 16 6 0.000056305 -0.000017592 -0.000003873 17 1 0.000007336 0.000003813 0.000012491 18 1 -0.000000806 0.000000279 -0.000014670 19 1 -0.000000116 0.000001700 0.000002778 20 1 -0.000005932 -0.000001255 0.000001358 21 1 -0.000002633 0.000009378 0.000004533 22 1 -0.000001161 0.000002211 0.000012863 23 1 -0.000011456 0.000009038 -0.000013418 24 1 -0.000005825 0.000006604 0.000004595 25 1 -0.000010378 -0.000018117 -0.000010143 26 1 -0.000013903 -0.000006605 0.000003733 27 1 -0.000006527 0.000010095 -0.000001082 28 1 0.000003223 0.000013797 0.000002270 29 1 0.000002826 0.000009535 -0.000001395 30 1 -0.000001165 0.000003665 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056305 RMS 0.000016504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024418 RMS 0.000006381 Search for a local minimum. Step number 33 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 28 30 31 32 33 DE= -2.47D-07 DEPred=-2.45D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.38D-02 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 -1 0 1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00313 0.00764 0.01063 0.01609 Eigenvalues --- 0.01903 0.02026 0.02236 0.03352 0.03404 Eigenvalues --- 0.03793 0.03897 0.04159 0.04927 0.05248 Eigenvalues --- 0.05352 0.05540 0.05579 0.05955 0.06026 Eigenvalues --- 0.06134 0.06153 0.06376 0.06609 0.06769 Eigenvalues --- 0.06911 0.07066 0.07366 0.07984 0.08081 Eigenvalues --- 0.08225 0.08981 0.09086 0.09137 0.09144 Eigenvalues --- 0.09276 0.09313 0.09325 0.09509 0.09607 Eigenvalues --- 0.09706 0.09885 0.10638 0.12379 0.12621 Eigenvalues --- 0.12645 0.12930 0.17122 0.18511 0.18802 Eigenvalues --- 0.19451 0.21851 0.28957 0.31773 0.32499 Eigenvalues --- 0.34267 0.36256 0.36828 0.37126 0.37219 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37235 0.37252 0.37274 Eigenvalues --- 0.37442 0.37647 0.38384 0.41417 0.41679 Eigenvalues --- 0.42079 0.42717 0.44464 0.45204 0.46459 Eigenvalues --- 0.46511 0.46721 0.52472 0.67570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.88669536D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.16671 -1.42408 -0.09599 0.40251 -0.04915 Iteration 1 RMS(Cart)= 0.00333430 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91632 0.00001 -0.00003 0.00004 0.00002 2.91634 R2 2.90923 0.00000 0.00010 -0.00006 0.00003 2.90925 R3 2.09345 0.00000 0.00011 -0.00005 0.00006 2.09351 R4 2.08809 0.00000 -0.00004 0.00003 -0.00001 2.08809 R5 2.88291 0.00001 -0.00007 0.00000 -0.00006 2.88285 R6 2.08854 0.00000 -0.00002 0.00001 -0.00002 2.08852 R7 2.09956 -0.00001 0.00011 -0.00002 0.00008 2.09964 R8 2.90432 0.00002 0.00000 0.00000 -0.00001 2.90432 R9 2.99047 -0.00001 0.00020 -0.00008 0.00013 2.99060 R10 2.08467 0.00000 -0.00008 0.00002 -0.00006 2.08461 R11 2.78193 0.00000 -0.00004 0.00000 -0.00004 2.78189 R12 2.53895 -0.00002 -0.00003 -0.00001 -0.00005 2.53891 R13 2.92134 0.00000 -0.00008 0.00001 -0.00007 2.92127 R14 2.09389 0.00000 -0.00003 0.00002 0.00000 2.09389 R15 2.09511 0.00000 0.00004 -0.00001 0.00002 2.09513 R16 2.08660 0.00000 0.00004 0.00001 0.00005 2.08665 R17 2.09080 -0.00001 -0.00006 0.00001 -0.00004 2.09076 R18 2.92148 0.00000 -0.00009 0.00000 -0.00009 2.92139 R19 2.90919 0.00001 0.00009 -0.00003 0.00005 2.90923 R20 2.08675 0.00000 -0.00001 -0.00001 -0.00002 2.08673 R21 2.09071 0.00000 -0.00003 0.00002 -0.00001 2.09070 R22 2.78182 0.00000 0.00001 0.00000 0.00001 2.78183 R23 2.09406 -0.00001 -0.00005 0.00000 -0.00005 2.09401 R24 2.09496 0.00000 0.00006 0.00000 0.00006 2.09502 R25 2.90430 0.00002 0.00006 0.00001 0.00007 2.90437 R26 2.88292 0.00001 -0.00006 0.00002 -0.00003 2.88290 R27 2.08460 0.00000 -0.00008 0.00003 -0.00005 2.08454 R28 2.91614 0.00002 0.00000 0.00005 0.00006 2.91619 R29 2.08858 0.00000 -0.00001 0.00000 -0.00001 2.08856 R30 2.09956 -0.00001 0.00008 -0.00002 0.00006 2.09962 R31 2.09346 0.00000 0.00012 -0.00005 0.00007 2.09354 R32 2.08819 -0.00001 -0.00009 0.00002 -0.00007 2.08812 A1 1.97687 0.00000 0.00075 0.00000 0.00079 1.97766 A2 1.90329 0.00000 -0.00018 0.00007 -0.00011 1.90318 A3 1.90981 0.00001 -0.00010 -0.00003 -0.00014 1.90967 A4 1.90061 0.00000 -0.00021 0.00000 -0.00023 1.90037 A5 1.91376 0.00000 -0.00026 -0.00007 -0.00034 1.91342 A6 1.85553 0.00000 -0.00004 0.00003 -0.00001 1.85551 A7 1.95401 0.00001 0.00036 0.00005 0.00048 1.95449 A8 1.91599 -0.00001 0.00003 -0.00001 0.00000 1.91599 A9 1.90687 0.00000 -0.00017 0.00000 -0.00020 1.90667 A10 1.91421 -0.00001 0.00003 -0.00005 -0.00004 1.91417 A11 1.92015 0.00000 -0.00022 -0.00001 -0.00025 1.91991 A12 1.84971 0.00000 -0.00006 0.00002 -0.00003 1.84969 A13 1.95768 -0.00001 -0.00012 -0.00004 -0.00014 1.95755 A14 2.11062 0.00000 -0.00008 -0.00005 -0.00014 2.11048 A15 1.93123 0.00000 0.00022 -0.00003 0.00019 1.93142 A16 1.49299 0.00000 -0.00004 0.00002 -0.00003 1.49296 A17 1.98629 0.00000 0.00003 0.00002 0.00004 1.98633 A18 1.94919 0.00000 -0.00007 0.00009 0.00002 1.94921 A19 2.15238 -0.00001 -0.00012 -0.00002 -0.00012 2.15226 A20 1.64859 0.00000 0.00007 -0.00001 0.00006 1.64865 A21 2.46545 0.00000 0.00012 0.00002 0.00011 2.46557 A22 1.88918 0.00001 0.00021 0.00004 0.00029 1.88946 A23 1.94255 0.00000 -0.00017 -0.00001 -0.00019 1.94237 A24 1.92876 0.00000 -0.00004 0.00000 -0.00005 1.92871 A25 1.92562 0.00000 -0.00003 -0.00006 -0.00010 1.92552 A26 1.92782 0.00000 -0.00011 0.00004 -0.00008 1.92774 A27 1.85030 0.00001 0.00013 -0.00002 0.00012 1.85041 A28 1.94934 0.00001 0.00040 0.00005 0.00047 1.94981 A29 1.91833 0.00000 -0.00027 -0.00004 -0.00032 1.91801 A30 1.90958 0.00000 0.00003 -0.00005 -0.00003 1.90956 A31 1.91610 0.00000 -0.00013 -0.00002 -0.00017 1.91593 A32 1.91022 -0.00001 -0.00006 0.00004 -0.00001 1.91021 A33 1.85801 0.00000 0.00001 0.00002 0.00004 1.85805 A34 1.95033 0.00000 0.00011 -0.00007 0.00006 1.95039 A35 1.91556 0.00000 0.00002 0.00003 0.00004 1.91561 A36 1.91031 -0.00001 -0.00007 0.00001 -0.00006 1.91025 A37 1.91765 0.00000 -0.00008 0.00006 -0.00003 1.91762 A38 1.90967 0.00000 -0.00001 -0.00005 -0.00006 1.90961 A39 1.85801 0.00000 0.00002 0.00002 0.00004 1.85805 A40 1.88973 0.00001 0.00013 -0.00003 0.00011 1.88984 A41 1.92511 0.00000 0.00003 0.00001 0.00003 1.92515 A42 1.92803 0.00000 -0.00013 0.00002 -0.00012 1.92792 A43 1.94176 0.00000 -0.00001 0.00008 0.00005 1.94181 A44 1.92931 -0.00001 -0.00014 -0.00006 -0.00020 1.92911 A45 1.85026 0.00001 0.00012 -0.00001 0.00012 1.85038 A46 2.46528 0.00000 0.00015 -0.00003 0.00011 2.46540 A47 1.64862 0.00000 0.00001 -0.00001 0.00000 1.64862 A48 2.15249 0.00000 -0.00016 0.00002 -0.00012 2.15237 A49 1.49298 0.00000 -0.00004 0.00001 -0.00003 1.49295 A50 2.11028 0.00000 -0.00009 0.00003 -0.00007 2.11021 A51 1.94932 0.00000 -0.00006 0.00004 -0.00002 1.94930 A52 1.95737 -0.00001 -0.00006 0.00001 -0.00003 1.95733 A53 1.98667 0.00000 0.00000 -0.00004 -0.00004 1.98662 A54 1.93138 0.00000 0.00019 -0.00004 0.00015 1.93153 A55 1.95413 0.00001 0.00029 0.00001 0.00036 1.95449 A56 1.91417 -0.00001 0.00002 -0.00006 -0.00005 1.91412 A57 1.92017 0.00000 -0.00016 0.00001 -0.00017 1.92000 A58 1.91583 0.00000 0.00006 -0.00002 0.00002 1.91585 A59 1.90682 0.00000 -0.00015 0.00003 -0.00014 1.90667 A60 1.84982 0.00000 -0.00008 0.00003 -0.00004 1.84979 A61 1.97715 0.00000 0.00051 -0.00010 0.00045 1.97760 A62 1.90059 0.00000 -0.00021 0.00001 -0.00021 1.90038 A63 1.91353 0.00000 -0.00013 0.00001 -0.00013 1.91339 A64 1.90341 -0.00001 -0.00020 0.00005 -0.00016 1.90326 A65 1.90957 0.00001 0.00002 0.00002 0.00003 1.90959 A66 1.85560 0.00000 -0.00003 0.00002 -0.00001 1.85559 D1 -0.59386 0.00001 0.00470 -0.00004 0.00466 -0.58919 D2 1.53644 0.00001 0.00501 -0.00007 0.00494 1.54138 D3 -2.72533 0.00001 0.00486 -0.00005 0.00480 -2.72053 D4 1.52547 0.00001 0.00480 0.00001 0.00482 1.53028 D5 -2.62742 0.00000 0.00511 -0.00002 0.00509 -2.62233 D6 -0.60601 0.00000 0.00495 0.00000 0.00495 -0.60106 D7 -2.73480 0.00001 0.00459 0.00007 0.00466 -2.73014 D8 -0.60450 0.00000 0.00490 0.00003 0.00494 -0.59957 D9 1.41691 0.00000 0.00475 0.00005 0.00479 1.42171 D10 1.14036 -0.00002 -0.00233 -0.00016 -0.00248 1.13788 D11 -3.01166 -0.00001 -0.00242 -0.00018 -0.00260 -3.01426 D12 -0.97735 -0.00001 -0.00255 -0.00021 -0.00275 -0.98010 D13 -0.98047 -0.00001 -0.00245 -0.00025 -0.00269 -0.98317 D14 1.15069 -0.00001 -0.00254 -0.00028 -0.00282 1.14788 D15 -3.09818 -0.00001 -0.00266 -0.00030 -0.00297 -3.10115 D16 -3.00407 -0.00001 -0.00213 -0.00024 -0.00236 -3.00644 D17 -0.87291 -0.00001 -0.00222 -0.00026 -0.00248 -0.87539 D18 1.16140 -0.00001 -0.00234 -0.00029 -0.00264 1.15877 D19 -0.30884 -0.00001 -0.00386 0.00008 -0.00378 -0.31263 D20 -2.02644 0.00000 -0.00368 0.00010 -0.00358 -2.03003 D21 1.92986 -0.00001 -0.00374 0.00005 -0.00369 1.92617 D22 -2.44016 0.00000 -0.00416 0.00008 -0.00408 -2.44424 D23 2.12543 0.00000 -0.00399 0.00011 -0.00388 2.12155 D24 -0.20145 0.00000 -0.00405 0.00006 -0.00399 -0.20544 D25 1.81502 0.00000 -0.00399 0.00010 -0.00388 1.81113 D26 0.09742 0.00000 -0.00381 0.00013 -0.00368 0.09373 D27 -2.22947 0.00000 -0.00387 0.00007 -0.00379 -2.23326 D28 0.85981 0.00000 0.00044 0.00006 0.00051 0.86032 D29 -2.12379 0.00000 0.00012 0.00010 0.00024 -2.12355 D30 2.98324 0.00000 0.00032 0.00000 0.00032 2.98356 D31 -0.00036 0.00000 0.00000 0.00005 0.00005 -0.00031 D32 -1.34948 0.00000 0.00022 0.00011 0.00033 -1.34915 D33 1.95011 0.00000 -0.00009 0.00015 0.00006 1.95017 D34 1.97660 -0.00001 -0.00019 -0.00008 -0.00025 1.97636 D35 0.00075 0.00000 -0.00007 -0.00011 -0.00018 0.00057 D36 -2.31873 -0.00001 -0.00020 -0.00012 -0.00031 -2.31904 D37 0.00031 0.00000 0.00000 -0.00004 -0.00004 0.00027 D38 -1.97554 0.00001 0.00011 -0.00006 0.00003 -1.97552 D39 1.98817 0.00000 -0.00002 -0.00008 -0.00011 1.98806 D40 -1.98713 0.00000 -0.00001 -0.00008 -0.00007 -1.98720 D41 2.32020 0.00000 0.00011 -0.00010 0.00000 2.32020 D42 0.00072 0.00000 -0.00002 -0.00011 -0.00013 0.00059 D43 -0.34130 0.00000 0.00200 -0.00025 0.00175 -0.33955 D44 1.77767 0.00000 0.00200 -0.00030 0.00170 1.77937 D45 -2.45448 0.00000 0.00203 -0.00033 0.00170 -2.45278 D46 2.54692 -0.00001 0.00248 -0.00033 0.00216 2.54907 D47 -1.61730 -0.00001 0.00248 -0.00038 0.00210 -1.61519 D48 0.43374 -0.00001 0.00251 -0.00041 0.00210 0.43584 D49 2.93009 -0.00001 0.00004 -0.00016 -0.00011 2.92998 D50 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00032 D51 0.00017 0.00000 -0.00034 -0.00009 -0.00043 -0.00027 D52 -2.92955 0.00001 -0.00038 0.00002 -0.00037 -2.92992 D53 -0.62380 0.00001 -0.00113 0.00024 -0.00088 -0.62469 D54 -2.75625 0.00001 -0.00096 0.00028 -0.00068 -2.75693 D55 1.49354 0.00001 -0.00086 0.00024 -0.00062 1.49292 D56 -2.75320 0.00001 -0.00104 0.00027 -0.00078 -2.75397 D57 1.39754 0.00001 -0.00087 0.00030 -0.00057 1.39697 D58 -0.63586 0.00001 -0.00078 0.00026 -0.00051 -0.63637 D59 1.48996 0.00001 -0.00111 0.00030 -0.00081 1.48915 D60 -0.64249 0.00001 -0.00094 0.00033 -0.00060 -0.64309 D61 -2.67589 0.00001 -0.00084 0.00029 -0.00054 -2.67643 D62 0.61476 0.00000 0.00241 0.00049 0.00290 0.61766 D63 2.74322 0.00001 0.00249 0.00056 0.00306 2.74628 D64 -1.50016 0.00001 0.00258 0.00057 0.00315 -1.49701 D65 2.74665 0.00001 0.00239 0.00054 0.00294 2.74958 D66 -1.40808 0.00001 0.00248 0.00062 0.00310 -1.40499 D67 0.63172 0.00001 0.00257 0.00062 0.00319 0.63491 D68 -1.50340 0.00001 0.00239 0.00059 0.00298 -1.50042 D69 0.62506 0.00001 0.00247 0.00066 0.00314 0.62819 D70 2.66486 0.00001 0.00256 0.00067 0.00323 2.66809 D71 -1.13821 0.00001 0.00143 -0.00026 0.00116 -1.13705 D72 0.98296 0.00000 0.00137 -0.00025 0.00112 0.98407 D73 3.00651 0.00000 0.00115 -0.00022 0.00091 3.00742 D74 3.01429 0.00001 0.00139 -0.00030 0.00109 3.01538 D75 -1.14773 0.00000 0.00133 -0.00029 0.00104 -1.14669 D76 0.87582 0.00000 0.00110 -0.00026 0.00084 0.87666 D77 0.98032 0.00000 0.00141 -0.00032 0.00108 0.98141 D78 3.10149 -0.00001 0.00135 -0.00032 0.00104 3.10253 D79 -1.15814 -0.00001 0.00113 -0.00029 0.00084 -1.15731 D80 -2.53766 0.00000 -0.00314 -0.00031 -0.00346 -2.54112 D81 0.35030 -0.00001 -0.00307 -0.00045 -0.00351 0.34679 D82 1.62731 0.00000 -0.00326 -0.00034 -0.00360 1.62371 D83 -1.76791 -0.00001 -0.00318 -0.00048 -0.00366 -1.77157 D84 -0.42353 0.00000 -0.00331 -0.00035 -0.00365 -0.42719 D85 2.46443 -0.00001 -0.00323 -0.00048 -0.00371 2.46072 D86 -0.00036 0.00000 0.00000 0.00005 0.00005 -0.00031 D87 2.12265 0.00000 -0.00012 0.00008 -0.00005 2.12260 D88 -1.95099 0.00000 0.00009 0.00001 0.00009 -1.95090 D89 -2.98376 0.00000 -0.00007 0.00013 0.00006 -2.98370 D90 -0.86076 0.00001 -0.00020 0.00017 -0.00004 -0.86079 D91 1.34879 0.00000 0.00001 0.00009 0.00010 1.34889 D92 2.01931 0.00001 0.00402 0.00013 0.00415 2.02346 D93 -2.13272 0.00000 0.00431 0.00006 0.00438 -2.12834 D94 -0.10459 0.00000 0.00413 0.00008 0.00421 -0.10038 D95 0.30209 0.00001 0.00416 0.00010 0.00425 0.30634 D96 2.43325 0.00000 0.00444 0.00004 0.00448 2.43774 D97 -1.82180 0.00000 0.00427 0.00005 0.00431 -1.81749 D98 -1.93698 0.00001 0.00405 0.00017 0.00422 -1.93277 D99 0.19418 0.00000 0.00434 0.00011 0.00445 0.19862 D100 2.22231 0.00000 0.00416 0.00012 0.00427 2.22658 D101 0.60010 -0.00001 -0.00469 -0.00006 -0.00475 0.59535 D102 -1.51948 -0.00001 -0.00463 -0.00004 -0.00468 -1.52416 D103 2.74076 -0.00001 -0.00449 -0.00010 -0.00459 2.73617 D104 -1.53011 -0.00001 -0.00496 0.00002 -0.00494 -1.53505 D105 2.63349 0.00000 -0.00489 0.00004 -0.00487 2.62863 D106 0.61055 0.00000 -0.00476 -0.00002 -0.00478 0.60577 D107 2.73164 -0.00001 -0.00481 -0.00002 -0.00483 2.72681 D108 0.61206 0.00000 -0.00475 -0.00001 -0.00475 0.60731 D109 -1.41088 0.00000 -0.00461 -0.00006 -0.00467 -1.41555 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015953 0.001800 NO RMS Displacement 0.003334 0.001200 NO Predicted change in Energy=-1.721170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.508794 -0.281424 -0.830916 2 6 0 -2.678990 -1.029354 0.233829 3 6 0 -1.920367 -0.069197 1.144796 4 6 0 -1.803927 1.337255 0.536196 5 6 0 -2.949901 2.074795 -0.020481 6 6 0 -4.074270 1.060282 -0.330760 7 1 0 -2.873079 -0.093981 -1.718632 8 1 0 -3.341907 -1.672553 0.840708 9 1 0 -3.312791 2.847285 0.686147 10 1 0 -4.761212 1.483010 -1.084872 11 6 0 1.840677 1.118170 -0.236199 12 6 0 0.689379 2.111020 0.044278 13 6 0 -0.460677 1.350625 0.560210 14 6 0 -0.338130 -0.053667 1.172650 15 6 0 0.470440 -0.998101 0.288568 16 6 0 1.315137 -0.233661 -0.752361 17 1 0 2.539277 1.554798 -0.971510 18 1 0 1.016363 2.884674 0.767075 19 1 0 1.129191 -1.623998 0.917702 20 1 0 0.701032 -0.057662 -1.657477 21 1 0 -1.966766 -1.715565 -0.272484 22 1 0 -4.336447 -0.928691 -1.172957 23 1 0 -4.677071 0.888256 0.580898 24 1 0 -2.652766 2.617197 -0.940653 25 1 0 0.412334 2.654690 -0.881327 26 1 0 2.422104 0.956826 0.691120 27 1 0 2.164276 -0.864765 -1.071211 28 1 0 -0.209541 -1.702068 -0.237301 29 1 0 0.051445 -0.057267 2.204654 30 1 0 -2.345806 -0.080194 2.162525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543262 0.000000 3 C 2.543930 1.525540 0.000000 4 C 2.719501 2.541259 1.536898 0.000000 5 C 2.553612 3.126309 2.648492 1.472112 0.000000 6 C 1.539511 2.575295 2.844694 2.445973 1.545870 7 H 1.107839 2.173637 3.017863 2.876765 2.755578 8 H 2.181151 1.105199 2.164254 3.393678 3.864962 9 H 3.482630 3.954064 3.264210 2.139941 1.108040 10 H 2.178594 3.519459 3.930797 3.375595 2.182655 11 C 5.561419 5.025950 4.178808 3.731987 4.889919 12 C 4.910643 4.609099 3.574250 2.656553 3.640037 13 C 3.726906 3.269822 2.118568 1.343531 2.656663 14 C 3.757560 2.704251 1.582558 2.118560 3.574250 15 C 4.195375 3.150060 2.704061 3.269243 4.608355 16 C 4.824807 4.190316 3.754296 3.722462 4.904608 17 H 6.322234 5.946512 5.196589 4.602600 5.595171 18 H 5.749330 5.409215 4.182393 3.225190 4.124003 19 H 5.135278 3.914528 3.430566 4.185420 5.585718 20 H 4.296034 3.993216 3.837264 3.610099 4.533921 21 H 2.178636 1.111081 2.172870 3.162307 3.923887 22 H 1.104969 2.176314 3.456610 3.803863 3.503090 23 H 2.173992 2.791059 2.972223 2.908359 2.180056 24 H 3.024373 3.831114 3.478824 2.130696 1.108696 25 H 4.898832 4.936804 4.119008 2.942248 3.518802 26 H 6.247032 5.493194 4.485041 4.245946 5.533052 27 H 5.708043 5.018709 4.714650 4.814487 5.991649 28 H 3.640835 2.602439 2.739231 3.518217 4.671325 29 H 4.684040 3.504908 2.238634 2.858470 4.301743 30 H 3.217720 2.175266 1.103128 2.224351 3.126407 6 7 8 9 10 6 C 0.000000 7 H 2.168264 0.000000 8 H 3.062202 3.043339 0.000000 9 H 2.192562 3.824572 4.522574 0.000000 10 H 1.104207 2.540393 3.959781 2.663771 0.000000 11 C 5.915985 5.087869 5.983898 5.513509 6.666205 12 C 4.892551 4.545437 5.585785 4.119641 5.601636 13 C 3.733119 3.619350 4.185662 3.223414 4.606346 14 C 4.178500 3.845400 3.428360 4.183397 5.198214 15 C 5.027414 4.003174 3.910720 5.409056 5.950834 16 C 5.558574 4.300506 5.127996 5.742756 6.322938 17 H 6.662891 5.707037 6.948975 6.218122 7.301722 18 H 5.517988 5.493532 6.306208 4.330071 6.226937 19 H 5.986653 5.030843 4.472024 6.306916 6.954182 20 H 5.080697 3.574819 5.019378 5.481064 5.704179 21 H 3.485727 2.354205 1.769762 4.852870 4.324324 22 H 2.175787 1.770861 2.365859 4.331528 2.450406 23 H 1.106383 3.083345 2.899639 2.389588 1.770763 24 H 2.194681 2.829183 4.695756 1.770607 2.398484 25 H 4.793211 4.364655 5.982037 4.046063 5.308469 26 H 6.577067 5.911858 6.337178 6.038449 7.418291 27 H 6.570656 5.136946 5.884386 6.845866 7.312634 28 H 4.751362 3.445972 3.312807 5.583863 5.619681 29 H 4.969785 4.893503 3.998041 4.696847 6.029519 30 H 3.241102 3.916833 2.296742 3.418315 4.338591 11 12 13 14 15 11 C 0.000000 12 C 1.545932 0.000000 13 C 2.446331 1.472079 0.000000 14 C 2.846973 2.648560 1.536925 0.000000 15 C 2.575176 3.126379 2.541118 1.525563 0.000000 16 C 1.539501 2.554161 2.717779 2.543887 1.543184 17 H 1.104250 2.182506 3.374549 3.932436 3.519258 18 H 2.192394 1.108104 2.139567 3.260827 3.950056 19 H 3.058951 3.860915 3.391734 2.164248 1.105219 20 H 2.168271 2.756681 2.872451 3.014878 2.173635 21 H 4.746366 4.668854 3.516135 2.739119 2.601828 22 H 6.574497 5.998370 4.818791 4.717423 5.024643 23 H 6.572788 5.530090 4.241720 4.479263 5.490051 24 H 4.788984 3.520829 2.943136 4.117900 4.933131 25 H 2.194823 1.108637 2.130907 3.480979 3.836002 26 H 1.106350 2.180115 2.912497 2.978567 2.791555 27 H 2.175774 3.503560 3.802613 3.457575 2.176203 28 H 3.486708 3.927720 3.165127 2.172952 1.111072 29 H 3.246655 3.126604 2.224551 1.103093 2.175342 30 H 4.971578 4.301248 2.858035 2.238598 3.505069 16 17 18 19 20 16 C 0.000000 17 H 2.178332 0.000000 18 H 3.481662 2.666555 0.000000 19 H 2.180991 3.957550 4.512598 0.000000 20 H 1.107852 2.539631 3.825602 3.044384 0.000000 21 H 3.632797 5.611447 5.580497 3.318114 3.432782 22 H 5.709674 7.313268 6.852595 5.893005 5.135138 23 H 6.240420 7.411473 6.036186 6.335419 5.901616 24 H 4.889489 5.299713 4.055908 5.978663 4.349330 25 H 3.028904 2.396202 1.770586 4.696547 2.835949 26 H 2.174000 1.770773 2.387148 2.895447 3.083372 27 H 1.104986 2.450480 4.330738 2.367194 1.770934 28 H 2.178566 4.324609 4.852815 1.769839 2.355868 29 H 3.220555 4.344661 3.413608 2.296176 3.916378 30 H 4.682160 6.029877 4.694881 4.001065 4.886322 21 22 23 24 25 21 H 0.000000 22 H 2.654319 0.000000 23 H 3.854075 2.548201 0.000000 24 H 4.437327 3.932184 3.066295 0.000000 25 H 5.012977 5.956223 5.582153 3.065904 0.000000 26 H 5.228039 7.260025 7.100361 5.583352 3.065046 27 H 4.292707 6.501833 7.253039 5.945166 3.935978 28 H 1.757629 4.301734 5.228580 5.011996 4.447790 29 H 3.599909 5.605465 5.088169 4.935431 4.124104 30 H 2.957596 3.975932 2.978965 4.123088 4.934771 26 27 28 29 30 26 H 0.000000 27 H 2.547642 0.000000 28 H 3.854509 2.651695 0.000000 29 H 2.989848 3.980879 2.955779 0.000000 30 H 5.096411 5.604769 3.599065 2.397731 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 -2.414598 -0.717115 -0.934667 2 6 0 -1.574710 -1.523753 0.078042 3 6 0 -0.791374 -0.616248 1.021489 4 6 0 -0.670963 0.817096 0.480120 5 6 0 -1.818589 1.591478 -0.020280 6 6 0 -2.958126 0.603744 -0.360209 7 1 0 -1.791929 -0.492446 -1.822989 8 1 0 -2.233845 -2.189658 0.664197 9 1 0 -2.161850 2.331876 0.729210 10 1 0 -3.653267 1.069100 -1.080969 11 6 0 2.957858 0.602328 -0.364427 12 6 0 1.821445 1.590894 -0.016276 13 6 0 0.672567 0.816875 0.481708 14 6 0 0.791183 -0.616707 1.022919 15 6 0 1.575350 -1.524291 0.080201 16 6 0 2.410209 -0.717788 -0.936647 17 1 0 3.648450 1.067857 -1.089504 18 1 0 2.168209 2.325295 0.737584 19 1 0 2.238177 -2.186204 0.666750 20 1 0 1.782889 -0.492158 -1.821461 21 1 0 -0.877971 -2.190980 -0.473196 22 1 0 -3.254311 -1.339247 -1.293541 23 1 0 -3.547332 0.392999 0.552208 24 1 0 -1.531407 2.175379 -0.917939 25 1 0 1.534478 2.181628 -0.909450 26 1 0 3.553024 0.390555 0.543835 27 1 0 3.247519 -1.340391 -1.300339 28 1 0 0.879644 -2.195443 -0.467548 29 1 0 1.197867 -0.674271 2.046691 30 1 0 -1.199863 -0.672977 2.044626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386606 0.7180982 0.6063519 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 420.3018276195 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000012 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108347702179E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-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 0.000004476 0.000038564 -0.000009375 2 6 0.000030421 -0.000009744 0.000001322 3 6 0.000030466 0.000000271 0.000004927 4 6 -0.000003583 0.000014631 -0.000010947 5 6 0.000007864 -0.000010066 -0.000005461 6 6 0.000017182 -0.000026433 0.000006640 7 1 -0.000010005 -0.000002950 0.000009858 8 1 -0.000007751 0.000002879 0.000005925 9 1 -0.000005690 -0.000002817 0.000008339 10 1 0.000002762 0.000005557 -0.000009742 11 6 -0.000011676 -0.000020398 -0.000004050 12 6 -0.000003285 0.000007210 0.000009766 13 6 0.000009864 -0.000019381 -0.000018616 14 6 -0.000037452 -0.000003377 -0.000016063 15 6 -0.000016886 -0.000019811 0.000007395 16 6 0.000000331 0.000041073 -0.000017935 17 1 0.000010325 0.000006763 0.000008196 18 1 0.000003565 0.000009583 -0.000011059 19 1 0.000002581 -0.000000211 0.000004426 20 1 0.000004752 -0.000004908 0.000012192 21 1 -0.000008831 -0.000001415 0.000003380 22 1 -0.000003107 -0.000009967 0.000001196 23 1 -0.000009822 0.000004430 -0.000000058 24 1 -0.000004394 0.000010462 0.000009087 25 1 -0.000005888 -0.000008444 -0.000001440 26 1 -0.000004868 -0.000006445 0.000009404 27 1 0.000002186 -0.000004824 -0.000004089 28 1 0.000005364 0.000005545 0.000000843 29 1 0.000013532 0.000005095 0.000002927 30 1 -0.000012434 -0.000000874 0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041073 RMS 0.000012295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022656 RMS 0.000004636 Search for a local minimum. Step number 34 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 27 28 30 31 32 33 34 DE= -5.56D-07 DEPred=-1.72D-07 R= 3.23D+00 Trust test= 3.23D+00 RLast= 3.13D-02 DXMaxT set to 1.24D+00 ITU= 0 0 1 1 1 -1 0 1 1 -1 1 1 1 1 1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00268 0.00324 0.00901 0.01594 Eigenvalues --- 0.01892 0.02002 0.02251 0.03351 0.03430 Eigenvalues --- 0.03759 0.03897 0.04157 0.04940 0.05244 Eigenvalues --- 0.05340 0.05539 0.05585 0.05953 0.06017 Eigenvalues --- 0.06136 0.06152 0.06377 0.06609 0.06766 Eigenvalues --- 0.06949 0.07065 0.07507 0.07985 0.08076 Eigenvalues --- 0.08228 0.08976 0.09089 0.09141 0.09145 Eigenvalues --- 0.09279 0.09316 0.09341 0.09510 0.09615 Eigenvalues --- 0.09740 0.09887 0.10702 0.12379 0.12623 Eigenvalues --- 0.12648 0.12916 0.17124 0.18526 0.18830 Eigenvalues --- 0.19449 0.21856 0.29226 0.31714 0.32522 Eigenvalues --- 0.34360 0.36788 0.36828 0.37136 0.37193 Eigenvalues --- 0.37223 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37252 0.37272 Eigenvalues --- 0.37433 0.37682 0.38374 0.41458 0.41731 Eigenvalues --- 0.42080 0.42710 0.44835 0.45207 0.46448 Eigenvalues --- 0.46507 0.46736 0.52600 0.67743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.60832955D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.93240 -2.83664 0.92722 0.26720 -0.29018 Iteration 1 RMS(Cart)= 0.00135928 RMS(Int)= 0.00002158 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91634 0.00001 -0.00006 0.00001 -0.00006 2.91628 R2 2.90925 -0.00002 -0.00005 0.00003 0.00000 2.90925 R3 2.09351 -0.00001 -0.00001 -0.00002 -0.00003 2.09348 R4 2.08809 0.00001 -0.00001 0.00004 0.00003 2.08812 R5 2.88285 -0.00001 -0.00004 0.00001 -0.00004 2.88281 R6 2.08852 0.00001 0.00001 0.00001 0.00002 2.08855 R7 2.09964 -0.00001 0.00006 -0.00004 0.00002 2.09966 R8 2.90432 0.00000 0.00000 -0.00001 0.00000 2.90431 R9 2.99060 -0.00002 0.00000 -0.00006 -0.00007 2.99053 R10 2.08461 0.00001 -0.00001 0.00001 0.00001 2.08462 R11 2.78189 -0.00001 0.00001 -0.00004 -0.00003 2.78186 R12 2.53891 -0.00001 -0.00002 0.00002 0.00000 2.53891 R13 2.92127 -0.00001 0.00004 -0.00001 0.00003 2.92130 R14 2.09389 0.00001 0.00004 0.00001 0.00005 2.09394 R15 2.09513 0.00000 -0.00003 -0.00001 -0.00005 2.09509 R16 2.08665 0.00001 0.00006 0.00001 0.00007 2.08672 R17 2.09076 0.00000 -0.00006 0.00002 -0.00003 2.09073 R18 2.92139 0.00000 0.00000 0.00000 0.00001 2.92140 R19 2.90923 -0.00002 0.00001 0.00001 0.00002 2.90926 R20 2.08673 0.00000 -0.00003 0.00000 -0.00003 2.08670 R21 2.09070 0.00001 -0.00002 0.00003 0.00001 2.09070 R22 2.78183 -0.00001 0.00006 -0.00001 0.00005 2.78188 R23 2.09401 0.00000 -0.00004 0.00000 -0.00004 2.09397 R24 2.09502 0.00000 0.00003 -0.00001 0.00002 2.09504 R25 2.90437 0.00000 0.00008 -0.00002 0.00006 2.90443 R26 2.88290 -0.00001 0.00000 0.00000 -0.00002 2.88288 R27 2.08454 0.00001 0.00003 0.00002 0.00005 2.08459 R28 2.91619 0.00001 -0.00002 0.00002 0.00000 2.91619 R29 2.08856 0.00000 0.00001 0.00001 0.00002 2.08858 R30 2.09962 -0.00001 0.00003 -0.00005 -0.00001 2.09961 R31 2.09354 -0.00001 0.00001 -0.00003 -0.00002 2.09352 R32 2.08812 0.00001 -0.00008 0.00003 -0.00005 2.08807 A1 1.97766 0.00000 -0.00003 0.00007 -0.00003 1.97762 A2 1.90318 0.00000 0.00013 -0.00006 0.00007 1.90326 A3 1.90967 0.00000 -0.00001 -0.00010 -0.00008 1.90959 A4 1.90037 0.00000 -0.00005 0.00007 0.00004 1.90041 A5 1.91342 0.00000 -0.00006 0.00002 -0.00002 1.91340 A6 1.85551 0.00000 0.00003 -0.00001 0.00001 1.85553 A7 1.95449 -0.00001 0.00006 -0.00004 -0.00010 1.95439 A8 1.91599 0.00000 0.00004 -0.00007 0.00001 1.91600 A9 1.90667 0.00000 -0.00003 0.00002 0.00002 1.90669 A10 1.91417 0.00000 -0.00005 0.00004 0.00002 1.91420 A11 1.91991 0.00000 0.00000 0.00004 0.00008 1.91999 A12 1.84969 0.00000 -0.00003 0.00001 -0.00003 1.84965 A13 1.95755 0.00000 0.00000 0.00000 -0.00004 1.95750 A14 2.11048 0.00000 -0.00009 -0.00002 -0.00008 2.11040 A15 1.93142 0.00000 0.00005 -0.00004 0.00001 1.93143 A16 1.49296 0.00000 0.00000 0.00001 0.00002 1.49298 A17 1.98633 0.00000 -0.00001 0.00000 0.00002 1.98635 A18 1.94921 0.00000 0.00003 0.00005 0.00008 1.94929 A19 2.15226 0.00000 -0.00007 0.00004 -0.00007 2.15219 A20 1.64865 0.00000 0.00003 -0.00001 0.00001 1.64866 A21 2.46557 0.00000 0.00008 -0.00001 0.00010 2.46567 A22 1.88946 0.00000 0.00012 -0.00001 0.00005 1.88951 A23 1.94237 0.00000 -0.00017 -0.00001 -0.00016 1.94221 A24 1.92871 0.00000 0.00006 0.00006 0.00015 1.92886 A25 1.92552 0.00000 -0.00014 -0.00001 -0.00013 1.92538 A26 1.92774 0.00000 0.00007 0.00001 0.00009 1.92783 A27 1.85041 0.00000 0.00006 -0.00005 0.00000 1.85042 A28 1.94981 0.00000 0.00010 0.00009 0.00017 1.94997 A29 1.91801 0.00000 -0.00016 0.00003 -0.00012 1.91788 A30 1.90956 0.00000 -0.00001 0.00003 0.00004 1.90959 A31 1.91593 -0.00001 -0.00014 -0.00006 -0.00017 1.91575 A32 1.91021 0.00000 0.00014 -0.00007 0.00006 1.91027 A33 1.85805 0.00000 0.00006 -0.00003 0.00002 1.85807 A34 1.95039 0.00000 -0.00044 0.00002 -0.00045 1.94995 A35 1.91561 0.00000 0.00013 0.00000 0.00015 1.91576 A36 1.91025 0.00000 0.00007 -0.00005 0.00002 1.91027 A37 1.91762 0.00000 0.00022 0.00004 0.00027 1.91790 A38 1.90961 0.00000 -0.00003 0.00001 -0.00001 1.90961 A39 1.85805 0.00000 0.00006 -0.00003 0.00003 1.85808 A40 1.88984 0.00000 -0.00014 -0.00004 -0.00022 1.88962 A41 1.92515 0.00000 0.00008 0.00002 0.00012 1.92526 A42 1.92792 0.00000 -0.00002 -0.00001 -0.00001 1.92790 A43 1.94181 0.00000 0.00018 0.00004 0.00023 1.94205 A44 1.92911 0.00000 -0.00017 0.00003 -0.00013 1.92898 A45 1.85038 0.00000 0.00007 -0.00004 0.00002 1.85040 A46 2.46540 0.00000 0.00003 -0.00004 0.00003 2.46542 A47 1.64862 0.00000 -0.00002 -0.00001 -0.00003 1.64859 A48 2.15237 0.00000 -0.00004 0.00007 0.00000 2.15236 A49 1.49295 0.00000 -0.00001 0.00002 0.00001 1.49296 A50 2.11021 0.00000 0.00014 0.00002 0.00019 2.11039 A51 1.94930 0.00000 -0.00011 0.00004 -0.00008 1.94922 A52 1.95733 0.00000 0.00019 0.00001 0.00016 1.95749 A53 1.98662 0.00000 -0.00019 -0.00001 -0.00017 1.98645 A54 1.93153 0.00000 -0.00003 -0.00006 -0.00009 1.93144 A55 1.95449 -0.00001 -0.00012 -0.00004 -0.00027 1.95422 A56 1.91412 0.00000 -0.00007 0.00003 -0.00001 1.91411 A57 1.92000 0.00000 0.00011 0.00001 0.00015 1.92016 A58 1.91585 0.00000 0.00004 -0.00005 0.00002 1.91587 A59 1.90667 0.00000 0.00006 0.00002 0.00012 1.90680 A60 1.84979 0.00000 -0.00002 0.00003 -0.00001 1.84978 A61 1.97760 0.00000 -0.00047 0.00004 -0.00050 1.97710 A62 1.90038 0.00000 -0.00001 0.00006 0.00007 1.90046 A63 1.91339 0.00000 0.00022 0.00001 0.00025 1.91365 A64 1.90326 0.00000 0.00007 -0.00003 0.00005 1.90330 A65 1.90959 0.00000 0.00020 -0.00007 0.00016 1.90975 A66 1.85559 0.00000 0.00003 -0.00001 0.00000 1.85559 D1 -0.58919 0.00000 -0.00165 -0.00015 -0.00179 -0.59099 D2 1.54138 0.00000 -0.00165 -0.00017 -0.00183 1.53955 D3 -2.72053 0.00000 -0.00167 -0.00019 -0.00185 -2.72238 D4 1.53028 0.00000 -0.00165 -0.00005 -0.00171 1.52857 D5 -2.62233 0.00000 -0.00164 -0.00008 -0.00174 -2.62408 D6 -0.60106 0.00000 -0.00167 -0.00009 -0.00176 -0.60282 D7 -2.73014 0.00000 -0.00154 -0.00015 -0.00170 -2.73183 D8 -0.59957 0.00000 -0.00154 -0.00018 -0.00173 -0.60129 D9 1.42171 0.00000 -0.00157 -0.00019 -0.00175 1.41996 D10 1.13788 0.00000 0.00009 -0.00019 -0.00013 1.13776 D11 -3.01426 0.00000 -0.00013 -0.00017 -0.00032 -3.01458 D12 -0.98010 0.00000 -0.00015 -0.00018 -0.00034 -0.98044 D13 -0.98317 0.00000 -0.00002 -0.00020 -0.00023 -0.98340 D14 1.14788 0.00000 -0.00024 -0.00019 -0.00042 1.14745 D15 -3.10115 0.00000 -0.00026 -0.00020 -0.00044 -3.10159 D16 -3.00644 0.00000 0.00001 -0.00025 -0.00026 -3.00670 D17 -0.87539 -0.00001 -0.00021 -0.00023 -0.00046 -0.87585 D18 1.15877 0.00000 -0.00023 -0.00024 -0.00048 1.15829 D19 -0.31263 0.00000 0.00144 0.00021 0.00164 -0.31098 D20 -2.03003 0.00000 0.00148 0.00021 0.00169 -2.02834 D21 1.92617 0.00000 0.00147 0.00019 0.00164 1.92781 D22 -2.44424 0.00000 0.00138 0.00030 0.00168 -2.44255 D23 2.12155 0.00000 0.00142 0.00029 0.00173 2.12328 D24 -0.20544 0.00000 0.00141 0.00027 0.00168 -0.20376 D25 1.81113 0.00000 0.00144 0.00024 0.00166 1.81279 D26 0.09373 0.00000 0.00148 0.00023 0.00171 0.09544 D27 -2.23326 0.00000 0.00147 0.00021 0.00166 -2.23160 D28 0.86032 0.00000 0.00041 0.00012 0.00050 0.86082 D29 -2.12355 0.00000 0.00026 0.00008 0.00031 -2.12324 D30 2.98356 0.00000 0.00031 0.00011 0.00042 2.98398 D31 -0.00031 0.00000 0.00016 0.00006 0.00022 -0.00008 D32 -1.34915 0.00001 0.00035 0.00017 0.00051 -1.34864 D33 1.95017 0.00000 0.00020 0.00012 0.00032 1.95049 D34 1.97636 0.00000 -0.00016 -0.00005 -0.00025 1.97611 D35 0.00057 0.00000 -0.00040 -0.00008 -0.00047 0.00010 D36 -2.31904 0.00000 -0.00037 -0.00005 -0.00044 -2.31948 D37 0.00027 0.00000 -0.00014 -0.00005 -0.00019 0.00007 D38 -1.97552 0.00000 -0.00038 -0.00008 -0.00042 -1.97594 D39 1.98806 0.00000 -0.00036 -0.00005 -0.00039 1.98767 D40 -1.98720 0.00000 -0.00014 -0.00006 -0.00023 -1.98743 D41 2.32020 0.00000 -0.00038 -0.00009 -0.00045 2.31975 D42 0.00059 0.00000 -0.00035 -0.00006 -0.00042 0.00017 D43 -0.33955 -0.00001 -0.00190 -0.00045 -0.00234 -0.34190 D44 1.77937 -0.00001 -0.00211 -0.00046 -0.00258 1.77679 D45 -2.45278 -0.00001 -0.00210 -0.00049 -0.00258 -2.45536 D46 2.54907 0.00000 -0.00169 -0.00036 -0.00206 2.54701 D47 -1.61519 0.00000 -0.00190 -0.00038 -0.00229 -1.61748 D48 0.43584 0.00000 -0.00189 -0.00041 -0.00230 0.43355 D49 2.92998 0.00000 -0.00035 0.00006 -0.00030 2.92967 D50 0.00032 0.00000 -0.00017 -0.00006 -0.00023 0.00009 D51 -0.00027 0.00000 -0.00051 -0.00001 -0.00053 -0.00079 D52 -2.92992 0.00000 -0.00033 -0.00014 -0.00045 -2.93038 D53 -0.62469 0.00000 0.00163 0.00047 0.00210 -0.62259 D54 -2.75693 0.00000 0.00186 0.00041 0.00227 -2.75466 D55 1.49292 0.00000 0.00178 0.00052 0.00230 1.49522 D56 -2.75397 0.00000 0.00185 0.00049 0.00234 -2.75163 D57 1.39697 0.00000 0.00208 0.00043 0.00251 1.39948 D58 -0.63637 0.00000 0.00200 0.00054 0.00254 -0.63382 D59 1.48915 0.00000 0.00182 0.00054 0.00237 1.49152 D60 -0.64309 0.00000 0.00205 0.00048 0.00253 -0.64056 D61 -2.67643 0.00001 0.00198 0.00060 0.00257 -2.67387 D62 0.61766 0.00001 0.00120 -0.00004 0.00115 0.61881 D63 2.74628 0.00001 0.00138 -0.00001 0.00137 2.74764 D64 -1.49701 0.00001 0.00151 -0.00005 0.00146 -1.49555 D65 2.74958 0.00001 0.00128 0.00003 0.00130 2.75088 D66 -1.40499 0.00001 0.00146 0.00006 0.00152 -1.40347 D67 0.63491 0.00001 0.00159 0.00002 0.00161 0.63652 D68 -1.50042 0.00000 0.00147 -0.00004 0.00143 -1.49899 D69 0.62819 0.00001 0.00165 -0.00001 0.00165 0.62984 D70 2.66809 0.00001 0.00178 -0.00005 0.00174 2.66983 D71 -1.13705 -0.00001 -0.00181 0.00003 -0.00175 -1.13880 D72 0.98407 0.00000 -0.00204 0.00006 -0.00198 0.98210 D73 3.00742 0.00000 -0.00190 0.00009 -0.00179 3.00563 D74 3.01538 0.00000 -0.00184 -0.00001 -0.00183 3.01354 D75 -1.14669 0.00000 -0.00207 0.00002 -0.00206 -1.14875 D76 0.87666 0.00000 -0.00193 0.00005 -0.00187 0.87479 D77 0.98141 0.00000 -0.00202 0.00000 -0.00202 0.97939 D78 3.10253 0.00000 -0.00226 0.00003 -0.00224 3.10028 D79 -1.15731 0.00000 -0.00211 0.00005 -0.00206 -1.15937 D80 -2.54112 -0.00001 -0.00049 -0.00013 -0.00061 -2.54173 D81 0.34679 0.00000 -0.00070 0.00001 -0.00070 0.34609 D82 1.62371 0.00000 -0.00062 -0.00015 -0.00076 1.62295 D83 -1.77157 0.00000 -0.00083 -0.00002 -0.00084 -1.77242 D84 -0.42719 0.00000 -0.00071 -0.00014 -0.00085 -0.42804 D85 2.46072 0.00000 -0.00092 0.00000 -0.00094 2.45978 D86 -0.00031 0.00000 0.00016 0.00006 0.00022 -0.00008 D87 2.12260 0.00000 0.00034 0.00009 0.00045 2.12305 D88 -1.95090 0.00000 0.00030 0.00001 0.00032 -1.95058 D89 -2.98370 0.00000 0.00028 -0.00002 0.00027 -2.98343 D90 -0.86079 0.00000 0.00046 0.00002 0.00050 -0.86029 D91 1.34889 -0.00001 0.00043 -0.00006 0.00037 1.34926 D92 2.02346 0.00001 -0.00068 0.00000 -0.00068 2.02278 D93 -2.12834 0.00000 -0.00076 -0.00006 -0.00084 -2.12918 D94 -0.10038 0.00000 -0.00076 -0.00001 -0.00076 -0.10114 D95 0.30634 0.00000 -0.00086 -0.00003 -0.00089 0.30545 D96 2.43774 0.00000 -0.00094 -0.00010 -0.00105 2.43669 D97 -1.81749 0.00000 -0.00094 -0.00004 -0.00097 -1.81846 D98 -1.93277 0.00001 -0.00074 0.00002 -0.00071 -1.93348 D99 0.19862 0.00000 -0.00082 -0.00005 -0.00087 0.19775 D100 2.22658 0.00000 -0.00082 0.00001 -0.00079 2.22579 D101 0.59535 0.00000 0.00148 -0.00001 0.00147 0.59681 D102 -1.52416 0.00000 0.00176 -0.00009 0.00168 -1.52249 D103 2.73617 0.00000 0.00159 -0.00002 0.00156 2.73773 D104 -1.53505 0.00000 0.00163 0.00001 0.00164 -1.53341 D105 2.62863 0.00000 0.00191 -0.00007 0.00185 2.63048 D106 0.60577 0.00000 0.00173 0.00000 0.00174 0.60751 D107 2.72681 0.00000 0.00159 -0.00001 0.00157 2.72838 D108 0.60731 0.00000 0.00187 -0.00009 0.00178 0.60908 D109 -1.41555 0.00000 0.00169 -0.00002 0.00166 -1.41389 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005695 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-2.519041D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.507133 -0.281201 -0.831415 2 6 0 -2.678961 -1.029235 0.234480 3 6 0 -1.920198 -0.069126 1.145342 4 6 0 -1.803994 1.337357 0.536774 5 6 0 -2.950308 2.075004 -0.019023 6 6 0 -4.073761 1.060206 -0.331762 7 1 0 -2.870066 -0.093374 -1.718059 8 1 0 -3.343017 -1.671359 0.841274 9 1 0 -3.314185 2.845672 0.689128 10 1 0 -4.759283 1.483088 -1.087129 11 6 0 1.840338 1.117721 -0.236471 12 6 0 0.689144 2.110871 0.043400 13 6 0 -0.460731 1.350665 0.560094 14 6 0 -0.337988 -0.053567 1.172716 15 6 0 0.470565 -0.998204 0.288852 16 6 0 1.314084 -0.233710 -0.752989 17 1 0 2.539653 1.554128 -0.971209 18 1 0 1.016236 2.885245 0.765343 19 1 0 1.130151 -1.623171 0.918053 20 1 0 0.698798 -0.057082 -1.657167 21 1 0 -1.967027 -1.716543 -0.270780 22 1 0 -4.334096 -0.928600 -1.174925 23 1 0 -4.678333 0.887733 0.578616 24 1 0 -2.653296 2.619630 -0.937892 25 1 0 0.411785 2.653596 -0.882681 26 1 0 2.421020 0.955916 0.691239 27 1 0 2.162602 -0.864852 -1.073312 28 1 0 -0.209200 -1.703049 -0.236106 29 1 0 0.051823 -0.056814 2.204660 30 1 0 -2.345409 -0.080213 2.163170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543229 0.000000 3 C 2.543798 1.525517 0.000000 4 C 2.718889 2.541202 1.536897 0.000000 5 C 2.553770 3.126371 2.648428 1.472097 0.000000 6 C 1.539510 2.575239 2.845182 2.446019 1.545888 7 H 1.107823 2.173652 3.016936 2.875373 2.755907 8 H 2.181137 1.105212 2.164261 3.393182 3.863881 9 H 3.482329 3.952862 3.263032 2.139837 1.108067 10 H 2.178528 3.519397 3.931120 3.375209 2.182569 11 C 5.559352 5.025462 4.178473 3.731930 4.890190 12 C 4.908773 4.608786 3.574259 2.656591 3.640164 13 C 3.725567 3.269631 2.118576 1.343531 2.656696 14 C 3.756573 2.704139 1.582523 2.118552 3.574251 15 C 4.194183 3.150147 2.704165 3.269545 4.608879 16 C 4.822089 4.189553 3.753841 3.722116 4.904478 17 H 6.320728 5.946543 5.196634 4.603072 5.596217 18 H 5.747773 5.409200 4.182744 3.225198 4.123735 19 H 5.134776 3.915273 3.430939 4.185607 5.586122 20 H 4.292080 3.991574 3.835797 3.608574 4.532690 21 H 2.178634 1.111094 2.172919 3.163072 3.925054 22 H 1.104985 2.176240 3.456768 3.803406 3.503230 23 H 2.174006 2.791180 2.973898 2.909594 2.180105 24 H 3.025756 3.832665 3.479469 2.130769 1.108671 25 H 4.896283 4.935990 4.118766 2.942280 3.519139 26 H 6.244352 5.491744 4.483647 4.245008 5.532449 27 H 5.704828 5.017775 4.714325 4.814144 5.991338 28 H 3.640386 2.602920 2.739638 3.519202 4.672739 29 H 4.683403 3.504909 2.238564 2.858253 4.301419 30 H 3.218313 2.175257 1.103132 2.224365 3.126153 6 7 8 9 10 6 C 0.000000 7 H 2.168282 0.000000 8 H 3.061282 3.043666 0.000000 9 H 2.192501 3.824890 4.519685 0.000000 10 H 1.104242 2.540167 3.959177 2.664589 0.000000 11 C 5.915146 5.084265 5.983951 5.514677 6.664241 12 C 4.891820 4.541961 5.585713 4.121109 5.599783 13 C 3.732794 3.616645 4.185602 3.223956 4.605261 14 C 4.178509 3.843121 3.428892 4.182964 5.197697 15 C 5.027236 4.000777 3.911740 5.409245 5.949911 16 C 5.557024 4.296296 5.128069 5.743097 6.320192 17 H 6.662589 5.704130 6.949436 6.220308 7.300202 18 H 5.517470 5.490246 6.306465 4.331273 6.225297 19 H 5.986923 5.029025 4.474087 6.306749 6.953778 20 H 5.077631 3.569567 5.018403 5.480430 5.699800 21 H 3.486026 2.354734 1.769761 4.852841 4.324437 22 H 2.175787 1.770870 2.366218 4.331286 2.450456 23 H 1.106365 3.083361 2.898449 2.388857 1.770793 24 H 2.194748 2.831261 4.696140 1.770611 2.397746 25 H 4.791923 4.360533 5.981287 4.048497 5.305830 26 H 6.575681 5.907733 6.336340 6.038523 7.416013 27 H 6.568711 5.132116 5.884550 6.846122 7.309276 28 H 4.751795 3.444916 3.313995 5.584609 5.619517 29 H 4.970071 4.891471 3.998814 4.695878 6.029421 30 H 3.242289 3.916551 2.296601 3.416450 4.339948 11 12 13 14 15 11 C 0.000000 12 C 1.545938 0.000000 13 C 2.446160 1.472107 0.000000 14 C 2.846547 2.648613 1.536958 0.000000 15 C 2.574758 3.126399 2.541274 1.525554 0.000000 16 C 1.539513 2.553790 2.717425 2.543646 1.543181 17 H 1.104234 2.182608 3.374699 3.932164 3.518988 18 H 2.192468 1.108082 2.139742 3.261364 3.950440 19 H 3.057740 3.860385 3.391569 2.164242 1.105229 20 H 2.168329 2.755366 2.870977 3.013831 2.173658 21 H 4.746604 4.669373 3.516680 2.739149 2.602124 22 H 6.572043 5.996302 4.817499 4.716564 5.023171 23 H 6.573457 5.531034 4.242972 4.480803 5.491071 24 H 4.789620 3.520465 2.943055 4.118409 4.934787 25 H 2.194827 1.108649 2.130848 3.480739 3.835569 26 H 1.106353 2.180140 2.911617 2.977079 2.790121 27 H 2.175949 3.503292 3.802422 3.457713 2.176296 28 H 3.486739 3.928248 3.165813 2.173053 1.111066 29 H 3.246142 3.126673 2.224479 1.103119 2.175289 30 H 4.971297 4.301486 2.858194 2.238626 3.505065 16 17 18 19 20 16 C 0.000000 17 H 2.178532 0.000000 18 H 3.481656 2.666137 0.000000 19 H 2.181012 3.956163 4.512439 0.000000 20 H 1.107841 2.540725 3.824475 3.044743 0.000000 21 H 3.632768 5.612312 5.581206 3.318818 3.432565 22 H 5.706385 7.311214 6.850993 5.892451 5.130509 23 H 6.240181 7.412514 6.037636 6.337061 5.899571 24 H 4.890382 5.301238 4.054260 5.979996 4.349560 25 H 3.027788 2.396767 1.770595 4.695681 2.833722 26 H 2.174008 1.770781 2.387722 2.893004 3.083379 27 H 1.104957 2.450318 4.331055 2.367812 1.770905 28 H 2.178651 4.325017 4.853559 1.769837 2.356498 29 H 3.220603 4.344027 3.414299 2.296001 3.915646 30 H 4.681819 6.029861 4.695585 4.001318 4.884946 21 22 23 24 25 21 H 0.000000 22 H 2.653554 0.000000 23 H 3.854206 2.548033 0.000000 24 H 4.440540 3.933346 3.065948 0.000000 25 H 5.013111 5.953228 5.582380 3.065766 0.000000 26 H 5.227090 7.257104 7.100573 5.583071 3.065349 27 H 4.292233 6.497805 7.252504 5.945824 3.934613 28 H 1.758220 4.300688 5.229634 5.015143 4.447925 29 H 3.599757 5.605166 5.090242 4.935245 4.124023 30 H 2.957171 3.977124 2.981655 4.123170 4.934879 26 27 28 29 30 26 H 0.000000 27 H 2.548650 0.000000 28 H 3.853326 2.651213 0.000000 29 H 2.988170 3.981634 2.955598 0.000000 30 H 5.094996 5.604697 3.599098 2.397704 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 -2.412764 -0.717224 -0.935465 2 6 0 -1.574459 -1.523923 0.078457 3 6 0 -0.791223 -0.616385 1.021917 4 6 0 -0.671224 0.817038 0.480668 5 6 0 -1.819249 1.591329 -0.018915 6 6 0 -2.957722 0.603255 -0.361491 7 1 0 -1.788671 -0.492091 -1.822648 8 1 0 -2.234675 -2.188875 0.664501 9 1 0 -2.163682 2.329748 0.732029 10 1 0 -3.651468 1.068739 -1.083565 11 6 0 2.957423 0.602386 -0.364406 12 6 0 1.820914 1.591081 -0.016909 13 6 0 0.672307 0.817003 0.481693 14 6 0 0.791299 -0.616538 1.023023 15 6 0 1.575687 -1.524162 0.080544 16 6 0 2.409324 -0.717365 -0.937069 17 1 0 3.648732 1.067806 -1.088842 18 1 0 2.167588 2.326259 0.736203 19 1 0 2.239409 -2.185081 0.667222 20 1 0 1.780896 -0.491198 -1.820947 21 1 0 -0.877843 -2.192156 -0.471743 22 1 0 -3.251678 -1.339538 -1.295938 23 1 0 -3.548781 0.392003 0.549589 24 1 0 -1.532152 2.177479 -0.915104 25 1 0 1.533609 2.180897 -0.910596 26 1 0 3.551790 0.390189 0.544284 27 1 0 3.246124 -1.339776 -1.302173 28 1 0 0.880364 -2.196322 -0.466443 29 1 0 1.198130 -0.673735 2.046785 30 1 0 -1.199574 -0.673328 2.045102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7383186 0.7182822 0.6065407 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 420.3156630248 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000028 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108345935292E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-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 -0.000021231 0.000026189 -0.000008781 2 6 0.000033808 -0.000027293 -0.000009742 3 6 0.000035177 -0.000002812 0.000018317 4 6 -0.000001679 0.000018158 0.000002905 5 6 0.000009415 -0.000006111 0.000000013 6 6 0.000009036 -0.000014127 -0.000021488 7 1 -0.000002393 -0.000001112 0.000006962 8 1 -0.000006359 0.000007114 0.000003581 9 1 -0.000000832 -0.000000640 0.000000076 10 1 -0.000000450 -0.000001583 0.000002749 11 6 -0.000012972 -0.000012354 -0.000021626 12 6 -0.000008880 0.000002720 0.000007583 13 6 0.000004000 -0.000010674 -0.000005370 14 6 -0.000035065 0.000005792 0.000008617 15 6 -0.000025140 -0.000030758 -0.000009942 16 6 0.000015622 0.000030927 -0.000005367 17 1 0.000000496 0.000001674 0.000003630 18 1 -0.000001003 0.000002686 -0.000004717 19 1 0.000000798 -0.000000677 -0.000001296 20 1 0.000007594 -0.000008699 0.000003043 21 1 -0.000012463 0.000008319 0.000008940 22 1 -0.000002343 -0.000004253 -0.000002989 23 1 -0.000004537 0.000001986 0.000004064 24 1 -0.000002606 0.000004956 0.000004153 25 1 0.000001253 -0.000002026 0.000001603 26 1 0.000004528 0.000000116 0.000003974 27 1 0.000008715 -0.000004017 0.000003941 28 1 0.000004872 0.000016989 0.000004075 29 1 0.000010117 0.000001952 0.000001105 30 1 -0.000007479 -0.000002440 0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035177 RMS 0.000011910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022174 RMS 0.000004315 Search for a local minimum. Step number 35 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 27 28 30 31 32 33 34 35 DE= -1.77D-07 DEPred=-2.52D-08 R= 7.01D+00 Trust test= 7.01D+00 RLast= 1.53D-02 DXMaxT set to 1.24D+00 ITU= 0 0 0 1 1 1 -1 0 1 1 -1 1 1 1 1 1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00197 0.00313 0.00861 0.01595 Eigenvalues --- 0.01887 0.01987 0.02335 0.03350 0.03411 Eigenvalues --- 0.03718 0.03897 0.04157 0.04919 0.05244 Eigenvalues --- 0.05347 0.05532 0.05547 0.05953 0.06041 Eigenvalues --- 0.06135 0.06152 0.06374 0.06608 0.06767 Eigenvalues --- 0.06940 0.07066 0.07373 0.07984 0.08092 Eigenvalues --- 0.08223 0.08971 0.09088 0.09135 0.09142 Eigenvalues --- 0.09270 0.09311 0.09337 0.09509 0.09610 Eigenvalues --- 0.09734 0.09885 0.10611 0.12378 0.12623 Eigenvalues --- 0.12646 0.12942 0.17024 0.18522 0.18820 Eigenvalues --- 0.19447 0.21858 0.29201 0.31683 0.32483 Eigenvalues --- 0.34297 0.36741 0.36833 0.37118 0.37166 Eigenvalues --- 0.37225 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37237 0.37254 0.37276 Eigenvalues --- 0.37556 0.37656 0.38354 0.41467 0.41676 Eigenvalues --- 0.42080 0.42748 0.44858 0.45211 0.46447 Eigenvalues --- 0.46506 0.46722 0.52444 0.67545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-9.34928296D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58190 -0.90148 0.07209 0.34146 -0.09397 Iteration 1 RMS(Cart)= 0.00114784 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91628 0.00002 0.00006 0.00002 0.00009 2.91637 R2 2.90925 -0.00001 -0.00003 -0.00003 -0.00007 2.90918 R3 2.09348 -0.00001 -0.00005 0.00001 -0.00004 2.09344 R4 2.08812 0.00001 0.00004 0.00000 0.00004 2.08816 R5 2.88281 0.00001 -0.00001 0.00001 0.00000 2.88281 R6 2.08855 0.00000 0.00001 0.00000 0.00001 2.08856 R7 2.09966 -0.00002 -0.00002 -0.00003 -0.00005 2.09961 R8 2.90431 0.00001 0.00000 0.00002 0.00002 2.90434 R9 2.99053 -0.00002 -0.00009 -0.00001 -0.00010 2.99043 R10 2.08462 0.00000 0.00003 -0.00002 0.00002 2.08463 R11 2.78186 0.00000 -0.00004 0.00000 -0.00004 2.78182 R12 2.53891 -0.00001 -0.00001 0.00000 -0.00002 2.53889 R13 2.92130 0.00001 -0.00003 0.00001 -0.00001 2.92129 R14 2.09394 0.00000 0.00002 -0.00001 0.00002 2.09396 R15 2.09509 0.00000 -0.00002 0.00001 -0.00001 2.09508 R16 2.08672 0.00000 0.00003 -0.00001 0.00002 2.08673 R17 2.09073 0.00001 0.00003 0.00000 0.00002 2.09075 R18 2.92140 0.00000 -0.00003 0.00001 -0.00002 2.92138 R19 2.90926 -0.00001 -0.00003 -0.00002 -0.00006 2.90920 R20 2.08670 0.00000 0.00000 -0.00001 -0.00001 2.08669 R21 2.09070 0.00001 0.00004 0.00000 0.00004 2.09074 R22 2.78188 0.00000 -0.00002 0.00000 -0.00002 2.78186 R23 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 R24 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 R25 2.90443 0.00000 0.00001 0.00000 0.00001 2.90444 R26 2.88288 0.00001 0.00001 0.00001 0.00002 2.88290 R27 2.08459 0.00000 0.00003 -0.00001 0.00002 2.08461 R28 2.91619 0.00002 0.00008 0.00002 0.00010 2.91629 R29 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 R30 2.09961 -0.00002 -0.00003 -0.00002 -0.00005 2.09956 R31 2.09352 -0.00001 -0.00005 0.00001 -0.00004 2.09348 R32 2.08807 0.00001 0.00002 0.00000 0.00003 2.08810 A1 1.97762 0.00000 0.00023 -0.00001 0.00022 1.97785 A2 1.90326 0.00000 -0.00003 -0.00001 -0.00004 1.90322 A3 1.90959 0.00000 -0.00012 0.00002 -0.00010 1.90949 A4 1.90041 0.00000 0.00000 -0.00001 -0.00001 1.90040 A5 1.91340 0.00000 -0.00010 0.00001 -0.00009 1.91332 A6 1.85553 0.00000 0.00000 0.00000 0.00000 1.85553 A7 1.95439 0.00000 0.00011 0.00000 0.00011 1.95450 A8 1.91600 0.00000 -0.00005 -0.00001 -0.00005 1.91595 A9 1.90669 0.00000 -0.00004 -0.00001 -0.00005 1.90664 A10 1.91420 0.00000 -0.00004 0.00000 -0.00004 1.91416 A11 1.91999 0.00000 -0.00001 0.00000 -0.00001 1.91998 A12 1.84965 0.00000 0.00002 0.00001 0.00003 1.84969 A13 1.95750 0.00000 -0.00004 -0.00003 -0.00007 1.95743 A14 2.11040 0.00000 -0.00004 -0.00001 -0.00005 2.11036 A15 1.93143 0.00000 -0.00002 0.00000 -0.00002 1.93141 A16 1.49298 0.00000 0.00002 0.00000 0.00002 1.49299 A17 1.98635 0.00000 -0.00002 0.00001 -0.00001 1.98633 A18 1.94929 0.00000 0.00011 0.00003 0.00014 1.94943 A19 2.15219 0.00000 -0.00004 0.00000 -0.00004 2.15215 A20 1.64866 0.00000 -0.00001 -0.00001 -0.00002 1.64864 A21 2.46567 0.00000 0.00008 0.00001 0.00009 2.46576 A22 1.88951 0.00000 0.00006 0.00001 0.00007 1.88958 A23 1.94221 0.00000 -0.00001 -0.00002 -0.00003 1.94218 A24 1.92886 0.00000 0.00001 0.00002 0.00003 1.92889 A25 1.92538 0.00000 -0.00007 0.00002 -0.00005 1.92533 A26 1.92783 0.00000 0.00003 -0.00001 0.00002 1.92785 A27 1.85042 0.00000 -0.00002 -0.00001 -0.00004 1.85038 A28 1.94997 0.00000 0.00018 -0.00002 0.00016 1.95013 A29 1.91788 0.00000 -0.00005 -0.00001 -0.00006 1.91783 A30 1.90959 0.00000 -0.00002 0.00001 -0.00001 1.90959 A31 1.91575 0.00000 -0.00009 0.00003 -0.00006 1.91570 A32 1.91027 0.00000 -0.00003 0.00001 -0.00002 1.91025 A33 1.85807 0.00000 0.00000 -0.00002 -0.00003 1.85805 A34 1.94995 0.00000 0.00003 -0.00001 0.00001 1.94996 A35 1.91576 0.00000 0.00000 0.00002 0.00002 1.91577 A36 1.91027 0.00000 -0.00004 0.00000 -0.00004 1.91023 A37 1.91790 0.00000 0.00005 -0.00001 0.00005 1.91794 A38 1.90961 0.00000 -0.00003 0.00002 -0.00001 1.90959 A39 1.85808 0.00000 -0.00001 -0.00002 -0.00003 1.85805 A40 1.88962 0.00000 -0.00003 0.00001 -0.00002 1.88959 A41 1.92526 0.00000 0.00000 0.00002 0.00002 1.92528 A42 1.92790 0.00000 0.00001 -0.00002 -0.00001 1.92789 A43 1.94205 0.00000 0.00009 -0.00001 0.00008 1.94212 A44 1.92898 0.00000 -0.00006 0.00001 -0.00004 1.92894 A45 1.85040 0.00000 -0.00001 -0.00001 -0.00002 1.85038 A46 2.46542 -0.00001 0.00003 0.00000 0.00004 2.46546 A47 1.64859 0.00000 -0.00002 0.00001 -0.00001 1.64858 A48 2.15236 0.00001 0.00000 0.00000 0.00000 2.15236 A49 1.49296 0.00000 0.00001 0.00000 0.00001 1.49297 A50 2.11039 0.00000 0.00002 0.00000 0.00003 2.11042 A51 1.94922 0.00000 0.00009 0.00001 0.00010 1.94931 A52 1.95749 0.00000 -0.00001 -0.00002 -0.00003 1.95746 A53 1.98645 0.00000 -0.00006 0.00001 -0.00005 1.98640 A54 1.93144 0.00000 -0.00004 0.00000 -0.00005 1.93139 A55 1.95422 0.00000 0.00008 0.00000 0.00008 1.95430 A56 1.91411 0.00000 -0.00005 0.00000 -0.00004 1.91406 A57 1.92016 0.00000 -0.00001 0.00000 -0.00001 1.92015 A58 1.91587 0.00000 -0.00004 -0.00001 -0.00005 1.91582 A59 1.90680 0.00000 -0.00002 -0.00001 -0.00002 1.90677 A60 1.84978 0.00000 0.00003 0.00001 0.00005 1.84983 A61 1.97710 0.00000 0.00012 0.00002 0.00014 1.97724 A62 1.90046 0.00000 0.00001 0.00000 0.00001 1.90047 A63 1.91365 0.00000 -0.00004 0.00000 -0.00004 1.91361 A64 1.90330 0.00000 -0.00003 -0.00001 -0.00005 1.90326 A65 1.90975 0.00000 -0.00006 0.00000 -0.00006 1.90969 A66 1.85559 0.00000 -0.00001 0.00000 -0.00002 1.85558 D1 -0.59099 0.00000 0.00139 -0.00011 0.00128 -0.58971 D2 1.53955 0.00000 0.00139 -0.00012 0.00127 1.54082 D3 -2.72238 0.00000 0.00136 -0.00011 0.00125 -2.72113 D4 1.52857 0.00000 0.00153 -0.00014 0.00139 1.52996 D5 -2.62408 0.00000 0.00152 -0.00014 0.00138 -2.62270 D6 -0.60282 0.00000 0.00149 -0.00013 0.00136 -0.60146 D7 -2.73183 0.00000 0.00144 -0.00013 0.00131 -2.73052 D8 -0.60129 0.00000 0.00144 -0.00014 0.00130 -0.59999 D9 1.41996 0.00000 0.00141 -0.00013 0.00128 1.42124 D10 1.13776 0.00000 -0.00075 0.00004 -0.00071 1.13704 D11 -3.01458 0.00000 -0.00077 0.00006 -0.00072 -3.01529 D12 -0.98044 0.00000 -0.00082 0.00003 -0.00078 -0.98123 D13 -0.98340 0.00000 -0.00087 0.00006 -0.00081 -0.98421 D14 1.14745 0.00000 -0.00089 0.00008 -0.00081 1.14664 D15 -3.10159 0.00000 -0.00094 0.00006 -0.00088 -3.10247 D16 -3.00670 0.00000 -0.00081 0.00006 -0.00075 -3.00745 D17 -0.87585 0.00000 -0.00084 0.00008 -0.00076 -0.87660 D18 1.15829 0.00000 -0.00088 0.00006 -0.00082 1.15747 D19 -0.31098 0.00000 -0.00114 0.00008 -0.00106 -0.31205 D20 -2.02834 0.00000 -0.00112 0.00010 -0.00101 -2.02935 D21 1.92781 0.00000 -0.00122 0.00006 -0.00116 1.92666 D22 -2.44255 0.00000 -0.00113 0.00008 -0.00105 -2.44360 D23 2.12328 0.00000 -0.00111 0.00011 -0.00100 2.12228 D24 -0.20376 0.00000 -0.00121 0.00007 -0.00114 -0.20490 D25 1.81279 0.00000 -0.00113 0.00007 -0.00106 1.81173 D26 0.09544 0.00000 -0.00110 0.00009 -0.00101 0.09443 D27 -2.23160 0.00000 -0.00121 0.00006 -0.00115 -2.23275 D28 0.86082 0.00000 0.00025 0.00003 0.00027 0.86110 D29 -2.12324 0.00000 0.00010 0.00001 0.00011 -2.12312 D30 2.98398 0.00000 0.00020 0.00001 0.00022 2.98419 D31 -0.00008 0.00000 0.00005 0.00000 0.00006 -0.00003 D32 -1.34864 0.00000 0.00033 0.00004 0.00037 -1.34826 D33 1.95049 0.00000 0.00018 0.00003 0.00021 1.95070 D34 1.97611 0.00000 -0.00009 -0.00004 -0.00014 1.97597 D35 0.00010 0.00000 -0.00009 -0.00002 -0.00011 -0.00002 D36 -2.31948 0.00000 -0.00014 -0.00003 -0.00018 -2.31966 D37 0.00007 0.00000 -0.00005 0.00000 -0.00005 0.00002 D38 -1.97594 0.00000 -0.00004 0.00002 -0.00003 -1.97596 D39 1.98767 0.00000 -0.00010 0.00001 -0.00009 1.98758 D40 -1.98743 0.00000 -0.00004 -0.00001 -0.00006 -1.98749 D41 2.31975 0.00000 -0.00004 0.00000 -0.00003 2.31971 D42 0.00017 0.00000 -0.00009 0.00000 -0.00010 0.00007 D43 -0.34190 0.00000 0.00040 -0.00010 0.00030 -0.34160 D44 1.77679 0.00000 0.00035 -0.00009 0.00026 1.77705 D45 -2.45536 0.00000 0.00032 -0.00011 0.00021 -2.45515 D46 2.54701 0.00000 0.00062 -0.00009 0.00053 2.54754 D47 -1.61748 0.00000 0.00057 -0.00008 0.00049 -1.61699 D48 0.43355 0.00000 0.00054 -0.00009 0.00044 0.43399 D49 2.92967 0.00000 0.00007 0.00004 0.00011 2.92979 D50 0.00009 0.00000 -0.00006 0.00000 -0.00006 0.00003 D51 -0.00079 0.00000 -0.00010 0.00003 -0.00007 -0.00086 D52 -2.93038 0.00000 -0.00023 -0.00001 -0.00024 -2.93062 D53 -0.62259 0.00000 -0.00020 0.00006 -0.00013 -0.62272 D54 -2.75466 0.00000 -0.00020 0.00007 -0.00013 -2.75479 D55 1.49522 0.00000 -0.00012 0.00007 -0.00006 1.49516 D56 -2.75163 0.00000 -0.00018 0.00007 -0.00011 -2.75174 D57 1.39948 0.00000 -0.00018 0.00008 -0.00010 1.39938 D58 -0.63382 0.00000 -0.00011 0.00008 -0.00003 -0.63385 D59 1.49152 0.00000 -0.00013 0.00009 -0.00004 1.49147 D60 -0.64056 0.00000 -0.00013 0.00009 -0.00004 -0.64060 D61 -2.67387 0.00000 -0.00006 0.00009 0.00004 -2.67383 D62 0.61881 0.00000 0.00109 0.00007 0.00116 0.61997 D63 2.74764 0.00000 0.00118 0.00007 0.00125 2.74890 D64 -1.49555 0.00000 0.00117 0.00007 0.00124 -1.49431 D65 2.75088 0.00000 0.00117 0.00007 0.00124 2.75212 D66 -1.40347 0.00000 0.00126 0.00007 0.00133 -1.40214 D67 0.63652 0.00000 0.00126 0.00006 0.00132 0.63784 D68 -1.49899 0.00000 0.00114 0.00005 0.00119 -1.49779 D69 0.62984 0.00000 0.00123 0.00005 0.00129 0.63113 D70 2.66983 0.00000 0.00122 0.00005 0.00127 2.67110 D71 -1.13880 0.00001 0.00027 0.00002 0.00030 -1.13850 D72 0.98210 0.00000 0.00032 0.00001 0.00034 0.98243 D73 3.00563 0.00000 0.00029 0.00001 0.00030 3.00593 D74 3.01354 0.00000 0.00022 0.00001 0.00023 3.01377 D75 -1.14875 0.00000 0.00027 0.00000 0.00027 -1.14847 D76 0.87479 0.00000 0.00024 0.00000 0.00024 0.87503 D77 0.97939 0.00000 0.00022 0.00003 0.00024 0.97963 D78 3.10028 0.00000 0.00026 0.00002 0.00028 3.10057 D79 -1.15937 0.00000 0.00023 0.00001 0.00025 -1.15912 D80 -2.54173 0.00000 -0.00138 -0.00012 -0.00150 -2.54324 D81 0.34609 0.00000 -0.00123 -0.00007 -0.00129 0.34479 D82 1.62295 0.00000 -0.00142 -0.00015 -0.00156 1.62139 D83 -1.77242 0.00000 -0.00126 -0.00009 -0.00135 -1.77377 D84 -0.42804 0.00000 -0.00142 -0.00014 -0.00156 -0.42960 D85 2.45978 0.00000 -0.00127 -0.00008 -0.00135 2.45843 D86 -0.00008 0.00000 0.00005 0.00000 0.00006 -0.00003 D87 2.12305 0.00000 0.00008 0.00001 0.00009 2.12314 D88 -1.95058 0.00000 -0.00004 -0.00001 -0.00005 -1.95063 D89 -2.98343 0.00000 -0.00005 -0.00003 -0.00008 -2.98351 D90 -0.86029 0.00000 -0.00002 -0.00003 -0.00005 -0.86034 D91 1.34926 0.00000 -0.00014 -0.00004 -0.00018 1.34908 D92 2.02278 0.00000 0.00144 0.00012 0.00156 2.02434 D93 -2.12918 0.00000 0.00141 0.00011 0.00152 -2.12766 D94 -0.10114 0.00000 0.00142 0.00012 0.00154 -0.09960 D95 0.30545 0.00000 0.00143 0.00012 0.00155 0.30701 D96 2.43669 0.00000 0.00140 0.00011 0.00151 2.43819 D97 -1.81846 0.00000 0.00140 0.00013 0.00153 -1.81693 D98 -1.93348 0.00001 0.00155 0.00013 0.00168 -1.93179 D99 0.19775 0.00000 0.00152 0.00012 0.00164 0.19940 D100 2.22579 0.00000 0.00153 0.00014 0.00167 2.22746 D101 0.59681 -0.00001 -0.00157 -0.00012 -0.00169 0.59513 D102 -1.52249 -0.00001 -0.00164 -0.00011 -0.00176 -1.52424 D103 2.73773 0.00000 -0.00158 -0.00010 -0.00168 2.73605 D104 -1.53341 0.00000 -0.00154 -0.00011 -0.00165 -1.53506 D105 2.63048 0.00000 -0.00161 -0.00011 -0.00172 2.62876 D106 0.60751 0.00000 -0.00154 -0.00010 -0.00164 0.60587 D107 2.72838 0.00000 -0.00155 -0.00011 -0.00166 2.72672 D108 0.60908 0.00000 -0.00162 -0.00011 -0.00173 0.60735 D109 -1.41389 0.00000 -0.00155 -0.00010 -0.00165 -1.41554 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005831 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-4.999215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.508451 -0.281219 -0.830860 2 6 0 -2.678937 -1.029221 0.234080 3 6 0 -1.920112 -0.069162 1.144944 4 6 0 -1.804006 1.337330 0.536351 5 6 0 -2.950470 2.075017 -0.019031 6 6 0 -4.074294 1.060403 -0.331009 7 1 0 -2.872571 -0.093795 -1.718416 8 1 0 -3.342140 -1.672095 0.841025 9 1 0 -3.313876 2.845871 0.689174 10 1 0 -4.760146 1.483390 -1.086033 11 6 0 1.840882 1.117856 -0.235462 12 6 0 0.689083 2.110786 0.042636 13 6 0 -0.460747 1.350595 0.559425 14 6 0 -0.337952 -0.053612 1.172109 15 6 0 0.470519 -0.998274 0.288175 16 6 0 1.315678 -0.233783 -0.752415 17 1 0 2.541150 1.554294 -0.969270 18 1 0 1.015391 2.886135 0.763877 19 1 0 1.129026 -1.624278 0.917478 20 1 0 0.701883 -0.057537 -1.657655 21 1 0 -1.966949 -1.715765 -0.272085 22 1 0 -4.335995 -0.928618 -1.173036 23 1 0 -4.678412 0.888215 0.579739 24 1 0 -2.653846 2.619468 -0.938124 25 1 0 0.412012 2.652338 -0.884220 26 1 0 2.420296 0.956375 0.693118 27 1 0 2.164846 -0.864880 -1.071154 28 1 0 -0.209414 -1.702085 -0.237893 29 1 0 0.052096 -0.056763 2.203975 30 1 0 -2.345331 -0.080251 2.162777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543275 0.000000 3 C 2.543933 1.525517 0.000000 4 C 2.719210 2.541148 1.536908 0.000000 5 C 2.553871 3.126354 2.648392 1.472078 0.000000 6 C 1.539474 2.575437 2.845146 2.446060 1.545882 7 H 1.107802 2.173650 3.017718 2.876443 2.756397 8 H 2.181145 1.105219 2.164238 3.393423 3.864446 9 H 3.482393 3.953049 3.263085 2.139803 1.108077 10 H 2.178462 3.519566 3.931090 3.375237 2.182531 11 C 5.561229 5.025850 4.178470 3.732167 4.890813 12 C 4.909580 4.608671 3.574235 2.656592 3.640251 13 C 3.726153 3.269517 2.118559 1.343523 2.656713 14 C 3.757094 2.704056 1.582469 2.118542 3.574231 15 C 4.195069 3.150072 2.704148 3.269571 4.608976 16 C 4.825000 4.190804 3.754652 3.723136 4.905959 17 H 6.323443 5.947428 5.196958 4.603731 5.597499 18 H 5.748084 5.409136 4.182842 3.224836 4.122974 19 H 5.134850 3.914295 3.430360 4.185577 5.586065 20 H 4.296573 3.994092 3.837911 3.610927 4.535698 21 H 2.178619 1.111068 2.172894 3.162516 3.924459 22 H 1.105006 2.176221 3.456615 3.803615 3.503317 23 H 2.173977 2.791764 2.973928 2.909605 2.180094 24 H 3.025862 3.832443 3.479406 2.130770 1.108668 25 H 4.896798 4.935426 4.118601 2.942449 3.519679 26 H 6.245334 5.491401 4.482747 4.244341 5.532057 27 H 5.708301 5.019250 4.714991 4.815141 5.993031 28 H 3.640620 2.602700 2.739556 3.518553 4.672022 29 H 4.683813 3.504954 2.238594 2.858247 4.301354 30 H 3.217935 2.175250 1.103140 2.224372 3.125966 6 7 8 9 10 6 C 0.000000 7 H 2.168228 0.000000 8 H 3.062067 3.043397 0.000000 9 H 2.192465 3.825294 4.520605 0.000000 10 H 1.104252 2.539756 3.959971 2.664472 0.000000 11 C 5.916226 5.087621 5.983842 5.514754 6.665632 12 C 4.892103 4.543882 5.585550 4.120927 5.600144 13 C 3.732935 3.618249 4.185497 3.223822 4.605431 14 C 4.178593 3.844612 3.428447 4.182864 5.197824 15 C 5.027610 4.002592 3.911016 5.409241 5.950374 16 C 5.559163 4.300486 5.128651 5.744146 6.322627 17 H 6.664488 5.708397 6.949810 6.220926 7.302573 18 H 5.516971 5.491631 6.306464 4.330098 6.224684 19 H 5.986716 5.030218 4.472076 6.306642 6.953704 20 H 5.081501 3.575155 5.020391 5.483038 5.703943 21 H 3.485898 2.354317 1.769767 4.852500 4.324240 22 H 2.175707 1.770869 2.365786 4.331203 2.450562 23 H 1.106377 3.083330 2.899841 2.388798 1.770794 24 H 2.194754 2.831694 4.696448 1.770591 2.397718 25 H 4.792415 4.361836 5.980873 4.049106 5.306447 26 H 6.575664 5.910398 6.335330 6.037461 7.416325 27 H 6.571255 5.137032 5.885144 6.847249 7.312325 28 H 4.751559 3.445425 3.313449 5.583999 5.619230 29 H 4.970040 4.892873 3.998471 4.695708 6.029419 30 H 3.241816 3.916865 2.296655 3.416399 4.339478 11 12 13 14 15 11 C 0.000000 12 C 1.545926 0.000000 13 C 2.446121 1.472097 0.000000 14 C 2.846210 2.648609 1.536964 0.000000 15 C 2.574897 3.126389 2.541263 1.525566 0.000000 16 C 1.539484 2.553768 2.717879 2.543766 1.543232 17 H 1.104231 2.182610 3.374875 3.931932 3.519131 18 H 2.192470 1.108076 2.139782 3.261948 3.951178 19 H 3.058645 3.861295 3.391968 2.164221 1.105231 20 H 2.168294 2.755499 2.872279 3.014770 2.173653 21 H 4.746612 4.668623 3.516051 2.738992 2.601910 22 H 6.574261 5.997269 4.818068 4.716957 5.024198 23 H 6.574077 5.531109 4.242984 4.480796 5.491388 24 H 4.790735 3.520769 2.943191 4.118470 4.934928 25 H 2.194810 1.108652 2.130811 3.480388 3.834696 26 H 1.106372 2.180113 2.910961 2.976145 2.790387 27 H 2.175908 3.503283 3.802743 3.457511 2.176307 28 H 3.486515 3.927337 3.165081 2.173037 1.111038 29 H 3.245048 3.126565 2.224457 1.103130 2.175272 30 H 4.971056 4.301548 2.858272 2.238684 3.505127 16 17 18 19 20 16 C 0.000000 17 H 2.178538 0.000000 18 H 3.481839 2.665621 0.000000 19 H 2.181022 3.956921 4.514457 0.000000 20 H 1.107820 2.540625 3.824567 3.044411 0.000000 21 H 3.633541 5.612691 5.580775 3.317905 3.433975 22 H 5.709739 7.314471 6.851372 5.892423 5.135548 23 H 6.242005 7.413850 6.036968 6.336642 5.903216 24 H 4.892100 5.303163 4.053544 5.980196 4.352585 25 H 3.027157 2.397115 1.770580 4.695707 2.832957 26 H 2.173989 1.770776 2.388041 2.894388 3.083358 27 H 1.104972 2.450385 4.331131 2.367333 1.770888 28 H 2.178657 4.324872 4.853396 1.769847 2.355997 29 H 3.219972 4.342853 3.415035 2.296074 3.915918 30 H 4.682404 6.029855 4.695830 4.000743 4.886895 21 22 23 24 25 21 H 0.000000 22 H 2.653995 0.000000 23 H 3.854653 2.547617 0.000000 24 H 4.439558 3.933665 3.065944 0.000000 25 H 5.011435 5.954009 5.582806 3.066507 0.000000 26 H 5.226841 7.258319 7.099941 5.583345 3.065533 27 H 4.293512 6.501952 7.254583 5.947954 3.934233 28 H 1.757921 4.301327 5.229735 5.014118 4.445774 29 H 3.599959 5.605326 5.090072 4.935293 4.123799 30 H 2.957471 3.976194 2.981141 4.123015 4.934996 26 27 28 29 30 26 H 0.000000 27 H 2.548505 0.000000 28 H 3.853513 2.651857 0.000000 29 H 2.986220 3.980356 2.956043 0.000000 30 H 5.093692 5.604967 3.599404 2.397896 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 -2.414005 -0.717445 -0.934878 2 6 0 -1.574380 -1.523956 0.078171 3 6 0 -0.791167 -0.616356 1.021591 4 6 0 -0.671309 0.817040 0.480208 5 6 0 -1.819491 1.591257 -0.019069 6 6 0 -2.958260 0.603254 -0.360839 7 1 0 -1.791090 -0.492702 -1.822962 8 1 0 -2.233744 -2.189654 0.664340 9 1 0 -2.163517 2.329901 0.731854 10 1 0 -3.652318 1.068738 -1.082629 11 6 0 2.957966 0.602577 -0.363262 12 6 0 1.820760 1.591118 -0.017665 13 6 0 0.672214 0.817038 0.481043 14 6 0 0.791302 -0.616433 1.022558 15 6 0 1.575691 -1.524117 0.080117 16 6 0 2.410994 -0.717443 -0.936305 17 1 0 3.650254 1.067947 -1.086792 18 1 0 2.166580 2.327389 0.734761 19 1 0 2.238330 -2.185989 0.666948 20 1 0 1.784064 -0.491721 -1.821332 21 1 0 -0.877663 -2.191394 -0.472812 22 1 0 -3.253433 -1.339887 -1.293994 23 1 0 -3.548886 0.392311 0.550607 24 1 0 -1.532775 2.177188 -0.915519 25 1 0 1.533729 2.179712 -0.912250 26 1 0 3.551054 0.390773 0.546377 27 1 0 3.248516 -1.339882 -1.299749 28 1 0 0.880247 -2.195265 -0.467901 29 1 0 1.198328 -0.673430 2.046265 30 1 0 -1.199568 -0.673237 2.044768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388258 0.7180761 0.6063225 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 420.3022818738 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000014 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.108345189358E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-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 -0.000006627 0.000005207 -0.000001076 2 6 0.000003082 -0.000011375 -0.000002970 3 6 0.000008164 0.000001669 0.000007170 4 6 -0.000006868 0.000006280 0.000005685 5 6 0.000003729 -0.000000595 -0.000001714 6 6 0.000000026 -0.000005288 -0.000007163 7 1 0.000004701 0.000002363 0.000001946 8 1 -0.000003112 0.000006135 0.000001692 9 1 0.000000071 -0.000000060 -0.000000312 10 1 -0.000002230 -0.000002018 0.000003707 11 6 -0.000005661 -0.000004805 -0.000005275 12 6 -0.000002165 0.000000653 0.000004391 13 6 0.000003464 -0.000009982 -0.000004857 14 6 -0.000004151 0.000009209 -0.000000624 15 6 -0.000001837 -0.000009351 0.000000136 16 6 0.000002001 0.000011400 0.000003035 17 1 -0.000000801 0.000000726 -0.000000043 18 1 -0.000001400 0.000001691 -0.000001085 19 1 -0.000002387 -0.000003923 -0.000002710 20 1 0.000002926 -0.000004709 -0.000003279 21 1 -0.000005318 -0.000001051 0.000003513 22 1 0.000003159 -0.000001407 -0.000005340 23 1 0.000000104 0.000001826 0.000002907 24 1 -0.000000899 0.000002468 0.000000847 25 1 0.000001382 0.000000144 -0.000000535 26 1 0.000003595 0.000000852 -0.000000349 27 1 0.000004194 -0.000001286 0.000004395 28 1 -0.000001290 0.000007703 -0.000001170 29 1 0.000002937 0.000000787 -0.000000516 30 1 0.000001212 -0.000003264 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011400 RMS 0.000004159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005247 RMS 0.000001538 Search for a local minimum. Step number 36 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 27 28 30 31 32 33 34 35 36 DE= -7.46D-08 DEPred=-5.00D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.04D-02 DXMaxT set to 1.24D+00 ITU= 0 0 0 0 1 1 1 -1 0 1 1 -1 1 1 1 1 1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00182 0.00312 0.00856 0.01593 Eigenvalues --- 0.01838 0.01965 0.02176 0.03345 0.03378 Eigenvalues --- 0.03641 0.03897 0.04157 0.04932 0.05243 Eigenvalues --- 0.05328 0.05464 0.05540 0.05945 0.05986 Eigenvalues --- 0.06132 0.06152 0.06385 0.06607 0.06767 Eigenvalues --- 0.06876 0.07066 0.07240 0.07980 0.08043 Eigenvalues --- 0.08222 0.08972 0.09090 0.09122 0.09142 Eigenvalues --- 0.09262 0.09301 0.09323 0.09509 0.09603 Eigenvalues --- 0.09688 0.09887 0.10578 0.12377 0.12622 Eigenvalues --- 0.12647 0.12909 0.17098 0.18523 0.18805 Eigenvalues --- 0.19444 0.21839 0.28245 0.31707 0.32483 Eigenvalues --- 0.34067 0.35669 0.36828 0.37106 0.37172 Eigenvalues --- 0.37195 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37244 0.37270 Eigenvalues --- 0.37362 0.37637 0.38333 0.41317 0.41575 Eigenvalues --- 0.42078 0.42743 0.43872 0.45205 0.46446 Eigenvalues --- 0.46515 0.46727 0.52348 0.67380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.01605358D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78157 -0.95880 0.13394 0.16709 -0.12380 Iteration 1 RMS(Cart)= 0.00027101 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91637 0.00000 0.00004 -0.00001 0.00003 2.91640 R2 2.90918 0.00000 -0.00004 0.00001 -0.00003 2.90916 R3 2.09344 0.00000 -0.00001 0.00001 0.00000 2.09344 R4 2.08816 0.00000 0.00002 -0.00001 0.00001 2.08817 R5 2.88281 0.00001 0.00001 0.00001 0.00002 2.88283 R6 2.08856 0.00000 0.00001 0.00000 0.00000 2.08856 R7 2.09961 0.00000 -0.00004 0.00000 -0.00003 2.09958 R8 2.90434 0.00000 0.00001 0.00000 0.00002 2.90435 R9 2.99043 0.00000 -0.00004 0.00000 -0.00004 2.99039 R10 2.08463 0.00000 0.00000 0.00000 0.00000 2.08463 R11 2.78182 0.00000 -0.00001 0.00000 -0.00001 2.78181 R12 2.53889 0.00000 0.00000 0.00000 0.00000 2.53889 R13 2.92129 0.00000 0.00001 0.00000 0.00001 2.92130 R14 2.09396 0.00000 0.00000 0.00000 0.00001 2.09397 R15 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 R16 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 R17 2.09075 0.00000 0.00001 0.00000 0.00001 2.09076 R18 2.92138 0.00000 0.00000 0.00000 0.00000 2.92138 R19 2.90920 -0.00001 -0.00003 0.00000 -0.00003 2.90917 R20 2.08669 0.00000 -0.00001 0.00000 0.00000 2.08669 R21 2.09074 0.00000 0.00001 0.00000 0.00001 2.09075 R22 2.78186 0.00000 -0.00001 0.00000 -0.00001 2.78185 R23 2.09396 0.00000 -0.00001 0.00000 0.00000 2.09396 R24 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 R25 2.90444 0.00000 0.00000 -0.00001 -0.00001 2.90443 R26 2.88290 0.00000 0.00002 0.00000 0.00002 2.88292 R27 2.08461 0.00000 0.00001 0.00000 0.00001 2.08462 R28 2.91629 0.00000 0.00004 0.00000 0.00004 2.91633 R29 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 R30 2.09956 0.00000 -0.00004 0.00000 -0.00003 2.09953 R31 2.09348 0.00000 -0.00002 0.00001 -0.00001 2.09347 R32 2.08810 0.00000 0.00002 0.00000 0.00002 2.08811 A1 1.97785 0.00000 0.00004 -0.00001 0.00003 1.97787 A2 1.90322 0.00000 -0.00001 -0.00001 -0.00003 1.90319 A3 1.90949 0.00000 -0.00003 0.00000 -0.00003 1.90946 A4 1.90040 0.00000 0.00001 0.00001 0.00002 1.90042 A5 1.91332 0.00000 -0.00001 0.00002 0.00001 1.91333 A6 1.85553 0.00000 0.00000 0.00000 0.00000 1.85552 A7 1.95450 0.00000 0.00002 -0.00002 0.00000 1.95450 A8 1.91595 0.00000 -0.00003 0.00000 -0.00002 1.91593 A9 1.90664 0.00000 -0.00001 0.00000 -0.00001 1.90663 A10 1.91416 0.00000 -0.00001 0.00000 -0.00001 1.91415 A11 1.91998 0.00000 0.00001 0.00001 0.00002 1.92000 A12 1.84969 0.00000 0.00002 0.00001 0.00002 1.84971 A13 1.95743 0.00000 -0.00003 0.00001 -0.00002 1.95740 A14 2.11036 0.00000 -0.00002 0.00000 -0.00001 2.11034 A15 1.93141 0.00000 -0.00002 0.00000 -0.00002 1.93139 A16 1.49299 0.00000 0.00001 0.00000 0.00001 1.49300 A17 1.98633 0.00000 0.00000 0.00000 0.00001 1.98634 A18 1.94943 0.00000 0.00006 -0.00001 0.00005 1.94948 A19 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A20 1.64864 0.00000 -0.00001 0.00000 -0.00002 1.64863 A21 2.46576 0.00000 0.00002 0.00000 0.00002 2.46578 A22 1.88958 0.00000 0.00002 -0.00001 0.00001 1.88959 A23 1.94218 0.00000 -0.00001 0.00000 -0.00001 1.94216 A24 1.92889 0.00000 0.00003 0.00000 0.00003 1.92892 A25 1.92533 0.00000 0.00000 0.00000 -0.00001 1.92533 A26 1.92785 0.00000 0.00001 0.00000 0.00001 1.92786 A27 1.85038 0.00000 -0.00003 0.00000 -0.00003 1.85035 A28 1.95013 0.00000 0.00003 0.00000 0.00003 1.95016 A29 1.91783 0.00000 -0.00001 0.00001 0.00000 1.91783 A30 1.90959 0.00000 0.00000 0.00001 0.00002 1.90960 A31 1.91570 0.00000 0.00000 -0.00001 0.00000 1.91570 A32 1.91025 0.00000 -0.00001 -0.00001 -0.00002 1.91023 A33 1.85805 0.00000 -0.00002 -0.00001 -0.00003 1.85802 A34 1.94996 0.00000 0.00000 0.00000 0.00000 1.94996 A35 1.91577 0.00000 0.00002 -0.00001 0.00001 1.91578 A36 1.91023 0.00000 -0.00001 0.00000 -0.00002 1.91021 A37 1.91794 0.00000 0.00001 0.00000 0.00002 1.91796 A38 1.90959 0.00000 0.00001 0.00000 0.00001 1.90961 A39 1.85805 0.00000 -0.00002 0.00000 -0.00003 1.85802 A40 1.88959 0.00000 -0.00001 0.00000 -0.00002 1.88958 A41 1.92528 0.00000 0.00002 0.00000 0.00002 1.92531 A42 1.92789 0.00000 -0.00001 0.00000 -0.00001 1.92788 A43 1.94212 0.00000 0.00002 0.00000 0.00002 1.94215 A44 1.92894 0.00000 0.00001 0.00000 0.00000 1.92894 A45 1.85038 0.00000 -0.00002 0.00000 -0.00002 1.85036 A46 2.46546 0.00000 0.00000 0.00001 0.00000 2.46546 A47 1.64858 0.00000 0.00000 0.00000 0.00000 1.64858 A48 2.15236 0.00000 0.00002 -0.00001 0.00001 2.15237 A49 1.49297 0.00000 0.00001 0.00000 0.00001 1.49298 A50 2.11042 0.00000 0.00002 0.00000 0.00002 2.11044 A51 1.94931 0.00000 0.00004 -0.00001 0.00003 1.94934 A52 1.95746 0.00000 -0.00001 0.00001 0.00000 1.95746 A53 1.98640 0.00000 -0.00001 0.00000 -0.00001 1.98639 A54 1.93139 0.00000 -0.00003 0.00000 -0.00004 1.93136 A55 1.95430 0.00000 0.00001 0.00000 0.00001 1.95431 A56 1.91406 0.00000 -0.00001 0.00000 -0.00001 1.91406 A57 1.92015 0.00000 0.00001 -0.00001 0.00000 1.92015 A58 1.91582 0.00000 -0.00003 0.00001 -0.00002 1.91580 A59 1.90677 0.00000 0.00000 0.00000 -0.00001 1.90677 A60 1.84983 0.00000 0.00002 0.00000 0.00002 1.84985 A61 1.97724 0.00000 0.00003 0.00002 0.00005 1.97730 A62 1.90047 0.00000 0.00002 0.00000 0.00002 1.90048 A63 1.91361 0.00000 -0.00001 0.00000 -0.00001 1.91360 A64 1.90326 0.00000 -0.00001 -0.00001 -0.00002 1.90324 A65 1.90969 0.00000 -0.00003 -0.00001 -0.00003 1.90966 A66 1.85558 0.00000 -0.00001 0.00000 -0.00001 1.85556 D1 -0.58971 0.00000 0.00011 -0.00009 0.00002 -0.58969 D2 1.54082 0.00000 0.00009 -0.00010 -0.00001 1.54081 D3 -2.72113 0.00000 0.00009 -0.00009 0.00000 -2.72113 D4 1.52996 0.00000 0.00013 -0.00010 0.00004 1.53000 D5 -2.62270 0.00000 0.00012 -0.00011 0.00001 -2.62268 D6 -0.60146 0.00000 0.00012 -0.00010 0.00002 -0.60144 D7 -2.73052 0.00000 0.00011 -0.00011 0.00000 -2.73052 D8 -0.59999 0.00000 0.00010 -0.00012 -0.00002 -0.60001 D9 1.42124 0.00000 0.00010 -0.00011 -0.00001 1.42123 D10 1.13704 0.00000 -0.00012 0.00005 -0.00008 1.13697 D11 -3.01529 0.00000 -0.00010 0.00005 -0.00006 -3.01535 D12 -0.98123 0.00000 -0.00013 0.00005 -0.00008 -0.98131 D13 -0.98421 0.00000 -0.00014 0.00006 -0.00007 -0.98428 D14 1.14664 0.00000 -0.00012 0.00007 -0.00005 1.14659 D15 -3.10247 0.00000 -0.00015 0.00007 -0.00008 -3.10255 D16 -3.00745 0.00000 -0.00014 0.00005 -0.00009 -3.00754 D17 -0.87660 0.00000 -0.00012 0.00005 -0.00007 -0.87667 D18 1.15747 0.00000 -0.00015 0.00006 -0.00009 1.15738 D19 -0.31205 0.00000 -0.00008 0.00008 -0.00001 -0.31205 D20 -2.02935 0.00000 -0.00006 0.00007 0.00001 -2.02934 D21 1.92666 0.00000 -0.00012 0.00009 -0.00003 1.92663 D22 -2.44360 0.00000 -0.00006 0.00008 0.00003 -2.44357 D23 2.12228 0.00000 -0.00003 0.00008 0.00004 2.12233 D24 -0.20490 0.00000 -0.00009 0.00010 0.00000 -0.20489 D25 1.81173 0.00000 -0.00008 0.00007 -0.00001 1.81173 D26 0.09443 0.00000 -0.00006 0.00006 0.00001 0.09444 D27 -2.23275 0.00000 -0.00011 0.00008 -0.00003 -2.23278 D28 0.86110 0.00000 0.00008 -0.00001 0.00007 0.86117 D29 -2.12312 0.00000 0.00005 0.00001 0.00005 -2.12307 D30 2.98419 0.00000 0.00006 0.00000 0.00005 2.98425 D31 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 D32 -1.34826 0.00000 0.00013 -0.00001 0.00011 -1.34815 D33 1.95070 0.00000 0.00010 0.00000 0.00009 1.95080 D34 1.97597 0.00000 -0.00006 0.00000 -0.00006 1.97591 D35 -0.00002 0.00000 -0.00005 -0.00001 -0.00006 -0.00008 D36 -2.31966 0.00000 -0.00006 0.00000 -0.00006 -2.31971 D37 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D38 -1.97596 0.00000 -0.00001 -0.00002 -0.00004 -1.97600 D39 1.98758 0.00000 -0.00002 -0.00001 -0.00003 1.98755 D40 -1.98749 0.00000 -0.00004 -0.00001 -0.00005 -1.98754 D41 2.31971 0.00000 -0.00003 -0.00003 -0.00005 2.31966 D42 0.00007 0.00000 -0.00004 -0.00001 -0.00005 0.00002 D43 -0.34160 0.00000 -0.00009 -0.00004 -0.00013 -0.34173 D44 1.77705 0.00000 -0.00010 -0.00005 -0.00014 1.77691 D45 -2.45515 0.00000 -0.00013 -0.00004 -0.00017 -2.45532 D46 2.54754 0.00000 -0.00005 -0.00007 -0.00011 2.54743 D47 -1.61699 0.00000 -0.00005 -0.00007 -0.00012 -1.61712 D48 0.43399 0.00000 -0.00008 -0.00007 -0.00015 0.43384 D49 2.92979 0.00000 0.00005 0.00001 0.00006 2.92985 D50 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D51 -0.00086 0.00000 0.00001 0.00003 0.00004 -0.00082 D52 -2.93062 0.00000 -0.00006 0.00001 -0.00006 -2.93068 D53 -0.62272 0.00000 0.00009 0.00003 0.00012 -0.62260 D54 -2.75479 0.00000 0.00008 0.00002 0.00010 -2.75470 D55 1.49516 0.00000 0.00011 0.00003 0.00014 1.49530 D56 -2.75174 0.00000 0.00010 0.00003 0.00013 -2.75160 D57 1.39938 0.00000 0.00009 0.00002 0.00011 1.39949 D58 -0.63385 0.00000 0.00012 0.00004 0.00016 -0.63369 D59 1.49147 0.00000 0.00014 0.00003 0.00017 1.49164 D60 -0.64060 0.00000 0.00013 0.00002 0.00015 -0.64045 D61 -2.67383 0.00000 0.00016 0.00003 0.00019 -2.67364 D62 0.61997 0.00000 0.00026 0.00008 0.00034 0.62032 D63 2.74890 0.00000 0.00029 0.00009 0.00037 2.74927 D64 -1.49431 0.00000 0.00027 0.00009 0.00036 -1.49396 D65 2.75212 0.00000 0.00029 0.00008 0.00037 2.75250 D66 -1.40214 0.00000 0.00032 0.00009 0.00040 -1.40173 D67 0.63784 0.00000 0.00029 0.00009 0.00038 0.63822 D68 -1.49779 0.00000 0.00026 0.00008 0.00034 -1.49746 D69 0.63113 0.00000 0.00029 0.00008 0.00037 0.63150 D70 2.67110 0.00000 0.00027 0.00008 0.00035 2.67145 D71 -1.13850 0.00000 0.00005 0.00003 0.00008 -1.13842 D72 0.98243 0.00000 0.00007 0.00003 0.00010 0.98254 D73 3.00593 0.00000 0.00007 0.00003 0.00009 3.00603 D74 3.01377 0.00000 0.00002 0.00003 0.00006 3.01383 D75 -1.14847 0.00000 0.00004 0.00004 0.00008 -1.14840 D76 0.87503 0.00000 0.00004 0.00003 0.00007 0.87509 D77 0.97963 0.00000 0.00004 0.00003 0.00007 0.97970 D78 3.10057 0.00000 0.00006 0.00004 0.00009 3.10066 D79 -1.15912 0.00000 0.00005 0.00003 0.00008 -1.15903 D80 -2.54324 0.00000 -0.00037 -0.00013 -0.00050 -2.54373 D81 0.34479 0.00000 -0.00028 -0.00010 -0.00038 0.34441 D82 1.62139 0.00000 -0.00040 -0.00013 -0.00053 1.62086 D83 -1.77377 0.00000 -0.00031 -0.00010 -0.00041 -1.77419 D84 -0.42960 0.00000 -0.00038 -0.00013 -0.00052 -0.43011 D85 2.45843 0.00000 -0.00030 -0.00011 -0.00040 2.45803 D86 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 D87 2.12314 0.00000 0.00005 0.00001 0.00006 2.12320 D88 -1.95063 0.00000 -0.00002 0.00002 0.00000 -1.95063 D89 -2.98351 0.00000 -0.00003 -0.00001 -0.00003 -2.98354 D90 -0.86034 0.00000 -0.00001 0.00000 -0.00001 -0.86035 D91 1.34908 0.00000 -0.00007 0.00000 -0.00007 1.34901 D92 2.02434 0.00000 0.00034 0.00014 0.00047 2.02481 D93 -2.12766 0.00000 0.00030 0.00015 0.00045 -2.12721 D94 -0.09960 0.00000 0.00033 0.00015 0.00048 -0.09912 D95 0.30701 0.00000 0.00033 0.00013 0.00045 0.30746 D96 2.43819 0.00000 0.00029 0.00014 0.00043 2.43863 D97 -1.81693 0.00000 0.00032 0.00014 0.00046 -1.81647 D98 -1.93179 0.00000 0.00037 0.00012 0.00049 -1.93130 D99 0.19940 0.00000 0.00034 0.00013 0.00047 0.19987 D100 2.22746 0.00000 0.00037 0.00013 0.00050 2.22795 D101 0.59513 0.00000 -0.00036 -0.00014 -0.00049 0.59464 D102 -1.52424 0.00000 -0.00039 -0.00014 -0.00053 -1.52478 D103 2.73605 0.00000 -0.00036 -0.00013 -0.00049 2.73556 D104 -1.53506 0.00000 -0.00033 -0.00014 -0.00048 -1.53553 D105 2.62876 0.00000 -0.00037 -0.00015 -0.00052 2.62824 D106 0.60587 0.00000 -0.00033 -0.00014 -0.00047 0.60539 D107 2.72672 0.00000 -0.00034 -0.00015 -0.00049 2.72623 D108 0.60735 0.00000 -0.00038 -0.00016 -0.00053 0.60682 D109 -1.41554 0.00000 -0.00035 -0.00014 -0.00049 -1.41603 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-7.459980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5395 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1078 -DE/DX = 0.0 ! ! R4 R(1,22) 1.105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5255 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1052 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1111 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5825 -DE/DX = 0.0 ! ! R10 R(3,30) 1.1031 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4721 -DE/DX = 0.0 ! ! R12 R(4,13) 1.3435 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5459 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1081 -DE/DX = 0.0 ! ! R15 R(5,24) 1.1087 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1043 -DE/DX = 0.0 ! ! R17 R(6,23) 1.1064 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5459 -DE/DX = 0.0 ! ! R19 R(11,16) 1.5395 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1042 -DE/DX = 0.0 ! ! R21 R(11,26) 1.1064 -DE/DX = 0.0 ! ! R22 R(12,13) 1.4721 -DE/DX = 0.0 ! ! R23 R(12,18) 1.1081 -DE/DX = 0.0 ! ! R24 R(12,25) 1.1087 -DE/DX = 0.0 ! ! R25 R(13,14) 1.537 -DE/DX = 0.0 ! ! R26 R(14,15) 1.5256 -DE/DX = 0.0 ! ! R27 R(14,29) 1.1031 -DE/DX = 0.0 ! ! R28 R(15,16) 1.5432 -DE/DX = 0.0 ! ! R29 R(15,19) 1.1052 -DE/DX = 0.0 ! ! R30 R(15,28) 1.111 -DE/DX = 0.0 ! ! R31 R(16,20) 1.1078 -DE/DX = 0.0 ! ! R32 R(16,27) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3223 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0465 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.4056 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8852 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.6249 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.3139 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9846 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.7758 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.2425 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6731 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.0068 -DE/DX = 0.0 ! ! A12 A(8,2,21) 105.9792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1524 -DE/DX = 0.0 ! ! A14 A(2,3,14) 120.9145 -DE/DX = 0.0 ! ! A15 A(2,3,30) 110.6617 -DE/DX = 0.0 ! ! A16 A(4,3,14) 85.5421 -DE/DX = 0.0 ! ! A17 A(4,3,30) 113.8086 -DE/DX = 0.0 ! ! A18 A(14,3,30) 111.6939 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.3093 -DE/DX = 0.0 ! ! A20 A(3,4,13) 94.4601 -DE/DX = 0.0 ! ! A21 A(5,4,13) 141.2776 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.2651 -DE/DX = 0.0 ! ! A23 A(4,5,9) 111.2785 -DE/DX = 0.0 ! ! A24 A(4,5,24) 110.5172 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.3134 -DE/DX = 0.0 ! ! A26 A(6,5,24) 110.4577 -DE/DX = 0.0 ! ! A27 A(9,5,24) 106.019 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.7343 -DE/DX = 0.0 ! ! A29 A(1,6,10) 109.8835 -DE/DX = 0.0 ! ! A30 A(1,6,23) 109.4112 -DE/DX = 0.0 ! ! A31 A(5,6,10) 109.7614 -DE/DX = 0.0 ! ! A32 A(5,6,23) 109.4494 -DE/DX = 0.0 ! ! A33 A(10,6,23) 106.4583 -DE/DX = 0.0 ! ! A34 A(12,11,16) 111.7245 -DE/DX = 0.0 ! ! A35 A(12,11,17) 109.7658 -DE/DX = 0.0 ! ! A36 A(12,11,26) 109.4481 -DE/DX = 0.0 ! ! A37 A(16,11,17) 109.8899 -DE/DX = 0.0 ! ! A38 A(16,11,26) 109.4117 -DE/DX = 0.0 ! ! A39 A(17,11,26) 106.4585 -DE/DX = 0.0 ! ! A40 A(11,12,13) 108.2657 -DE/DX = 0.0 ! ! A41 A(11,12,18) 110.3107 -DE/DX = 0.0 ! ! A42 A(11,12,25) 110.4599 -DE/DX = 0.0 ! ! A43 A(13,12,18) 111.2754 -DE/DX = 0.0 ! ! A44 A(13,12,25) 110.52 -DE/DX = 0.0 ! ! A45 A(18,12,25) 106.0191 -DE/DX = 0.0 ! ! A46 A(4,13,12) 141.2605 -DE/DX = 0.0 ! ! A47 A(4,13,14) 94.4566 -DE/DX = 0.0 ! ! A48 A(12,13,14) 123.3213 -DE/DX = 0.0 ! ! A49 A(3,14,13) 85.5411 -DE/DX = 0.0 ! ! A50 A(3,14,15) 120.9182 -DE/DX = 0.0 ! ! A51 A(3,14,29) 111.6874 -DE/DX = 0.0 ! ! A52 A(13,14,15) 112.1542 -DE/DX = 0.0 ! ! A53 A(13,14,29) 113.8122 -DE/DX = 0.0 ! ! A54 A(15,14,29) 110.6607 -DE/DX = 0.0 ! ! A55 A(14,15,16) 111.9732 -DE/DX = 0.0 ! ! A56 A(14,15,19) 109.6677 -DE/DX = 0.0 ! ! A57 A(14,15,28) 110.0164 -DE/DX = 0.0 ! ! A58 A(16,15,19) 109.7685 -DE/DX = 0.0 ! ! A59 A(16,15,28) 109.2501 -DE/DX = 0.0 ! ! A60 A(19,15,28) 105.9873 -DE/DX = 0.0 ! ! A61 A(11,16,15) 113.2877 -DE/DX = 0.0 ! ! A62 A(11,16,20) 108.8887 -DE/DX = 0.0 ! ! A63 A(11,16,27) 109.6418 -DE/DX = 0.0 ! ! A64 A(15,16,20) 109.0485 -DE/DX = 0.0 ! ! A65 A(15,16,27) 109.4171 -DE/DX = 0.0 ! ! A66 A(20,16,27) 106.3166 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.7879 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.2824 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -155.9094 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 87.6603 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -150.2694 -DE/DX = 0.0 ! ! D6 D(7,1,2,21) -34.4613 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -156.4474 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) -34.3771 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) 81.431 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 65.1478 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) -172.7637 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -56.2201 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -56.3908 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 65.6977 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) -177.7587 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) -172.3142 -DE/DX = 0.0 ! ! D17 D(22,1,6,10) -50.2257 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 66.3179 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -17.8791 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -116.2731 -DE/DX = 0.0 ! ! D21 D(1,2,3,30) 110.3892 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -140.0081 -DE/DX = 0.0 ! ! D23 D(8,2,3,14) 121.5978 -DE/DX = 0.0 ! ! D24 D(8,2,3,30) -11.7398 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 103.8048 -DE/DX = 0.0 ! ! D26 D(21,2,3,14) 5.4107 -DE/DX = 0.0 ! ! D27 D(21,2,3,30) -127.9269 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 49.3372 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -121.646 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) 170.9816 -DE/DX = 0.0 ! ! D31 D(14,3,4,13) -0.0015 -DE/DX = 0.0 ! ! D32 D(30,3,4,5) -77.2498 -DE/DX = 0.0 ! ! D33 D(30,3,4,13) 111.767 -DE/DX = 0.0 ! ! D34 D(2,3,14,13) 113.2148 -DE/DX = 0.0 ! ! D35 D(2,3,14,15) -0.0009 -DE/DX = 0.0 ! ! D36 D(2,3,14,29) -132.9065 -DE/DX = 0.0 ! ! D37 D(4,3,14,13) 0.0013 -DE/DX = 0.0 ! ! D38 D(4,3,14,15) -113.2143 -DE/DX = 0.0 ! ! D39 D(4,3,14,29) 113.8801 -DE/DX = 0.0 ! ! D40 D(30,3,14,13) -113.8746 -DE/DX = 0.0 ! ! D41 D(30,3,14,15) 132.9097 -DE/DX = 0.0 ! ! D42 D(30,3,14,29) 0.0042 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -19.572 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) 101.8176 -DE/DX = 0.0 ! ! D45 D(3,4,5,24) -140.6697 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 145.9634 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -92.647 -DE/DX = 0.0 ! ! D48 D(13,4,5,24) 24.8657 -DE/DX = 0.0 ! ! D49 D(3,4,13,12) 167.8645 -DE/DX = 0.0 ! ! D50 D(3,4,13,14) 0.0016 -DE/DX = 0.0 ! ! D51 D(5,4,13,12) -0.0494 -DE/DX = 0.0 ! ! D52 D(5,4,13,14) -167.9123 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -35.6794 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) -157.838 -DE/DX = 0.0 ! ! D55 D(4,5,6,23) 85.6664 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) -157.6628 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 80.1786 -DE/DX = 0.0 ! ! D58 D(9,5,6,23) -36.317 -DE/DX = 0.0 ! ! D59 D(24,5,6,1) 85.4551 -DE/DX = 0.0 ! ! D60 D(24,5,6,10) -36.7035 -DE/DX = 0.0 ! ! D61 D(24,5,6,23) -153.1991 -DE/DX = 0.0 ! ! D62 D(16,11,12,13) 35.5219 -DE/DX = 0.0 ! ! D63 D(16,11,12,18) 157.5002 -DE/DX = 0.0 ! ! D64 D(16,11,12,25) -85.6179 -DE/DX = 0.0 ! ! D65 D(17,11,12,13) 157.6851 -DE/DX = 0.0 ! ! D66 D(17,11,12,18) -80.3365 -DE/DX = 0.0 ! ! D67 D(17,11,12,25) 36.5454 -DE/DX = 0.0 ! ! D68 D(26,11,12,13) -85.8173 -DE/DX = 0.0 ! ! D69 D(26,11,12,18) 36.1611 -DE/DX = 0.0 ! ! D70 D(26,11,12,25) 153.043 -DE/DX = 0.0 ! ! D71 D(12,11,16,15) -65.2315 -DE/DX = 0.0 ! ! D72 D(12,11,16,20) 56.2893 -DE/DX = 0.0 ! ! D73 D(12,11,16,27) 172.2273 -DE/DX = 0.0 ! ! D74 D(17,11,16,15) 172.6765 -DE/DX = 0.0 ! ! D75 D(17,11,16,20) -65.8027 -DE/DX = 0.0 ! ! D76 D(17,11,16,27) 50.1353 -DE/DX = 0.0 ! ! D77 D(26,11,16,15) 56.1287 -DE/DX = 0.0 ! ! D78 D(26,11,16,20) 177.6495 -DE/DX = 0.0 ! ! D79 D(26,11,16,27) -66.4125 -DE/DX = 0.0 ! ! D80 D(11,12,13,4) -145.7168 -DE/DX = 0.0 ! ! D81 D(11,12,13,14) 19.7551 -DE/DX = 0.0 ! ! D82 D(18,12,13,4) 92.8985 -DE/DX = 0.0 ! ! D83 D(18,12,13,14) -101.6296 -DE/DX = 0.0 ! ! D84 D(25,12,13,4) -24.6142 -DE/DX = 0.0 ! ! D85 D(25,12,13,14) 140.8577 -DE/DX = 0.0 ! ! D86 D(4,13,14,3) -0.0015 -DE/DX = 0.0 ! ! D87 D(4,13,14,15) 121.6469 -DE/DX = 0.0 ! ! D88 D(4,13,14,29) -111.7629 -DE/DX = 0.0 ! ! D89 D(12,13,14,3) -170.9423 -DE/DX = 0.0 ! ! D90 D(12,13,14,15) -49.2938 -DE/DX = 0.0 ! ! D91 D(12,13,14,29) 77.2964 -DE/DX = 0.0 ! ! D92 D(3,14,15,16) 115.986 -DE/DX = 0.0 ! ! D93 D(3,14,15,19) -121.9058 -DE/DX = 0.0 ! ! D94 D(3,14,15,28) -5.7064 -DE/DX = 0.0 ! ! D95 D(13,14,15,16) 17.5901 -DE/DX = 0.0 ! ! D96 D(13,14,15,19) 139.6983 -DE/DX = 0.0 ! ! D97 D(13,14,15,28) -104.1023 -DE/DX = 0.0 ! ! D98 D(29,14,15,16) -110.6837 -DE/DX = 0.0 ! ! D99 D(29,14,15,19) 11.4245 -DE/DX = 0.0 ! ! D100 D(29,14,15,28) 127.6239 -DE/DX = 0.0 ! ! D101 D(14,15,16,11) 34.0983 -DE/DX = 0.0 ! ! D102 D(14,15,16,20) -87.3327 -DE/DX = 0.0 ! ! D103 D(14,15,16,27) 156.7641 -DE/DX = 0.0 ! ! D104 D(19,15,16,11) -87.9523 -DE/DX = 0.0 ! ! D105 D(19,15,16,20) 150.6167 -DE/DX = 0.0 ! ! D106 D(19,15,16,27) 34.7135 -DE/DX = 0.0 ! ! D107 D(28,15,16,11) 156.2297 -DE/DX = 0.0 ! ! D108 D(28,15,16,20) 34.7987 -DE/DX = 0.0 ! ! D109 D(28,15,16,27) -81.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.508451 -0.281219 -0.830860 2 6 0 -2.678937 -1.029221 0.234080 3 6 0 -1.920112 -0.069162 1.144944 4 6 0 -1.804006 1.337330 0.536351 5 6 0 -2.950470 2.075017 -0.019031 6 6 0 -4.074294 1.060403 -0.331009 7 1 0 -2.872571 -0.093795 -1.718416 8 1 0 -3.342140 -1.672095 0.841025 9 1 0 -3.313876 2.845871 0.689174 10 1 0 -4.760146 1.483390 -1.086033 11 6 0 1.840882 1.117856 -0.235462 12 6 0 0.689083 2.110786 0.042636 13 6 0 -0.460747 1.350595 0.559425 14 6 0 -0.337952 -0.053612 1.172109 15 6 0 0.470519 -0.998274 0.288175 16 6 0 1.315678 -0.233783 -0.752415 17 1 0 2.541150 1.554294 -0.969270 18 1 0 1.015391 2.886135 0.763877 19 1 0 1.129026 -1.624278 0.917478 20 1 0 0.701883 -0.057537 -1.657655 21 1 0 -1.966949 -1.715765 -0.272085 22 1 0 -4.335995 -0.928618 -1.173036 23 1 0 -4.678412 0.888215 0.579739 24 1 0 -2.653846 2.619468 -0.938124 25 1 0 0.412012 2.652338 -0.884220 26 1 0 2.420296 0.956375 0.693118 27 1 0 2.164846 -0.864880 -1.071154 28 1 0 -0.209414 -1.702085 -0.237893 29 1 0 0.052096 -0.056763 2.203975 30 1 0 -2.345331 -0.080251 2.162777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543275 0.000000 3 C 2.543933 1.525517 0.000000 4 C 2.719210 2.541148 1.536908 0.000000 5 C 2.553871 3.126354 2.648392 1.472078 0.000000 6 C 1.539474 2.575437 2.845146 2.446060 1.545882 7 H 1.107802 2.173650 3.017718 2.876443 2.756397 8 H 2.181145 1.105219 2.164238 3.393423 3.864446 9 H 3.482393 3.953049 3.263085 2.139803 1.108077 10 H 2.178462 3.519566 3.931090 3.375237 2.182531 11 C 5.561229 5.025850 4.178470 3.732167 4.890813 12 C 4.909580 4.608671 3.574235 2.656592 3.640251 13 C 3.726153 3.269517 2.118559 1.343523 2.656713 14 C 3.757094 2.704056 1.582469 2.118542 3.574231 15 C 4.195069 3.150072 2.704148 3.269571 4.608976 16 C 4.825000 4.190804 3.754652 3.723136 4.905959 17 H 6.323443 5.947428 5.196958 4.603731 5.597499 18 H 5.748084 5.409136 4.182842 3.224836 4.122974 19 H 5.134850 3.914295 3.430360 4.185577 5.586065 20 H 4.296573 3.994092 3.837911 3.610927 4.535698 21 H 2.178619 1.111068 2.172894 3.162516 3.924459 22 H 1.105006 2.176221 3.456615 3.803615 3.503317 23 H 2.173977 2.791764 2.973928 2.909605 2.180094 24 H 3.025862 3.832443 3.479406 2.130770 1.108668 25 H 4.896798 4.935426 4.118601 2.942449 3.519679 26 H 6.245334 5.491401 4.482747 4.244341 5.532057 27 H 5.708301 5.019250 4.714991 4.815141 5.993031 28 H 3.640620 2.602700 2.739556 3.518553 4.672022 29 H 4.683813 3.504954 2.238594 2.858247 4.301354 30 H 3.217935 2.175250 1.103140 2.224372 3.125966 6 7 8 9 10 6 C 0.000000 7 H 2.168228 0.000000 8 H 3.062067 3.043397 0.000000 9 H 2.192465 3.825294 4.520605 0.000000 10 H 1.104252 2.539756 3.959971 2.664472 0.000000 11 C 5.916226 5.087621 5.983842 5.514754 6.665632 12 C 4.892103 4.543882 5.585550 4.120927 5.600144 13 C 3.732935 3.618249 4.185497 3.223822 4.605431 14 C 4.178593 3.844612 3.428447 4.182864 5.197824 15 C 5.027610 4.002592 3.911016 5.409241 5.950374 16 C 5.559163 4.300486 5.128651 5.744146 6.322627 17 H 6.664488 5.708397 6.949810 6.220926 7.302573 18 H 5.516971 5.491631 6.306464 4.330098 6.224684 19 H 5.986716 5.030218 4.472076 6.306642 6.953704 20 H 5.081501 3.575155 5.020391 5.483038 5.703943 21 H 3.485898 2.354317 1.769767 4.852500 4.324240 22 H 2.175707 1.770869 2.365786 4.331203 2.450562 23 H 1.106377 3.083330 2.899841 2.388798 1.770794 24 H 2.194754 2.831694 4.696448 1.770591 2.397718 25 H 4.792415 4.361836 5.980873 4.049106 5.306447 26 H 6.575664 5.910398 6.335330 6.037461 7.416325 27 H 6.571255 5.137032 5.885144 6.847249 7.312325 28 H 4.751559 3.445425 3.313449 5.583999 5.619230 29 H 4.970040 4.892873 3.998471 4.695708 6.029419 30 H 3.241816 3.916865 2.296655 3.416399 4.339478 11 12 13 14 15 11 C 0.000000 12 C 1.545926 0.000000 13 C 2.446121 1.472097 0.000000 14 C 2.846210 2.648609 1.536964 0.000000 15 C 2.574897 3.126389 2.541263 1.525566 0.000000 16 C 1.539484 2.553768 2.717879 2.543766 1.543232 17 H 1.104231 2.182610 3.374875 3.931932 3.519131 18 H 2.192470 1.108076 2.139782 3.261948 3.951178 19 H 3.058645 3.861295 3.391968 2.164221 1.105231 20 H 2.168294 2.755499 2.872279 3.014770 2.173653 21 H 4.746612 4.668623 3.516051 2.738992 2.601910 22 H 6.574261 5.997269 4.818068 4.716957 5.024198 23 H 6.574077 5.531109 4.242984 4.480796 5.491388 24 H 4.790735 3.520769 2.943191 4.118470 4.934928 25 H 2.194810 1.108652 2.130811 3.480388 3.834696 26 H 1.106372 2.180113 2.910961 2.976145 2.790387 27 H 2.175908 3.503283 3.802743 3.457511 2.176307 28 H 3.486515 3.927337 3.165081 2.173037 1.111038 29 H 3.245048 3.126565 2.224457 1.103130 2.175272 30 H 4.971056 4.301548 2.858272 2.238684 3.505127 16 17 18 19 20 16 C 0.000000 17 H 2.178538 0.000000 18 H 3.481839 2.665621 0.000000 19 H 2.181022 3.956921 4.514457 0.000000 20 H 1.107820 2.540625 3.824567 3.044411 0.000000 21 H 3.633541 5.612691 5.580775 3.317905 3.433975 22 H 5.709739 7.314471 6.851372 5.892423 5.135548 23 H 6.242005 7.413850 6.036968 6.336642 5.903216 24 H 4.892100 5.303163 4.053544 5.980196 4.352585 25 H 3.027157 2.397115 1.770580 4.695707 2.832957 26 H 2.173989 1.770776 2.388041 2.894388 3.083358 27 H 1.104972 2.450385 4.331131 2.367333 1.770888 28 H 2.178657 4.324872 4.853396 1.769847 2.355997 29 H 3.219972 4.342853 3.415035 2.296074 3.915918 30 H 4.682404 6.029855 4.695830 4.000743 4.886895 21 22 23 24 25 21 H 0.000000 22 H 2.653995 0.000000 23 H 3.854653 2.547617 0.000000 24 H 4.439558 3.933665 3.065944 0.000000 25 H 5.011435 5.954009 5.582806 3.066507 0.000000 26 H 5.226841 7.258319 7.099941 5.583345 3.065533 27 H 4.293512 6.501952 7.254583 5.947954 3.934233 28 H 1.757921 4.301327 5.229735 5.014118 4.445774 29 H 3.599959 5.605326 5.090072 4.935293 4.123799 30 H 2.957471 3.976194 2.981141 4.123015 4.934996 26 27 28 29 30 26 H 0.000000 27 H 2.548505 0.000000 28 H 3.853513 2.651857 0.000000 29 H 2.986220 3.980356 2.956043 0.000000 30 H 5.093692 5.604967 3.599404 2.397896 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 -2.414005 -0.717445 -0.934878 2 6 0 -1.574380 -1.523956 0.078171 3 6 0 -0.791167 -0.616356 1.021591 4 6 0 -0.671309 0.817040 0.480208 5 6 0 -1.819491 1.591257 -0.019069 6 6 0 -2.958260 0.603254 -0.360839 7 1 0 -1.791090 -0.492702 -1.822962 8 1 0 -2.233744 -2.189654 0.664340 9 1 0 -2.163517 2.329901 0.731854 10 1 0 -3.652318 1.068738 -1.082629 11 6 0 2.957966 0.602577 -0.363262 12 6 0 1.820760 1.591118 -0.017665 13 6 0 0.672214 0.817038 0.481043 14 6 0 0.791302 -0.616433 1.022558 15 6 0 1.575691 -1.524117 0.080117 16 6 0 2.410994 -0.717443 -0.936305 17 1 0 3.650254 1.067947 -1.086792 18 1 0 2.166580 2.327389 0.734761 19 1 0 2.238330 -2.185989 0.666948 20 1 0 1.784064 -0.491721 -1.821332 21 1 0 -0.877663 -2.191394 -0.472812 22 1 0 -3.253433 -1.339887 -1.293994 23 1 0 -3.548886 0.392311 0.550607 24 1 0 -1.532775 2.177188 -0.915519 25 1 0 1.533729 2.179712 -0.912250 26 1 0 3.551054 0.390773 0.546377 27 1 0 3.248516 -1.339882 -1.299749 28 1 0 0.880247 -2.195265 -0.467901 29 1 0 1.198328 -0.673430 2.046265 30 1 0 -1.199568 -0.673237 2.044768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388258 0.7180761 0.6063225 ********************************************************************** 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 -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 Alpha occ. eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50210 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45148 -0.44117 Alpha occ. eigenvalues -- -0.43155 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38908 -0.37168 -0.32022 Alpha virt. eigenvalues -- 0.05941 0.13484 0.13614 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16093 0.16238 0.16443 0.16890 0.17898 Alpha virt. eigenvalues -- 0.17953 0.18372 0.19760 0.19955 0.20537 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23133 0.23157 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 1 1 C 1S 0.15797 0.29756 0.28975 0.17548 0.22141 2 1PX 0.03177 0.00817 -0.02757 0.04033 0.04408 3 1PY 0.01370 0.04310 0.05066 -0.08953 -0.10832 4 1PZ 0.04335 0.05400 0.02161 0.02936 0.02934 5 2 C 1S 0.21363 0.22283 0.09273 0.32855 0.33418 6 1PX 0.03746 -0.03650 -0.07905 0.00903 -0.03466 7 1PY 0.06617 0.06381 0.00946 -0.01128 0.00538 8 1PZ 0.01669 -0.01847 -0.06929 -0.00969 -0.01956 9 3 C 1S 0.37312 0.13386 -0.21252 0.12355 0.11124 10 1PX 0.07619 -0.08428 -0.11737 -0.03036 -0.07227 11 1PY 0.07291 0.00817 -0.06887 -0.14056 -0.07457 12 1PZ -0.06232 -0.04449 -0.02437 -0.03101 -0.03532 13 4 C 1S 0.37754 0.14378 -0.16351 -0.26957 -0.10436 14 1PX 0.08840 -0.12730 -0.15741 -0.02668 0.09785 15 1PY -0.10253 -0.00379 0.09887 -0.10798 -0.07777 16 1PZ 0.01792 -0.02213 -0.07509 0.03445 0.03034 17 5 C 1S 0.16020 0.27295 0.20466 -0.30998 -0.33542 18 1PX 0.03532 -0.02761 -0.08367 -0.04176 0.01647 19 1PY -0.06261 -0.07353 -0.03086 0.00450 -0.00467 20 1PZ 0.01309 -0.00479 -0.03754 -0.01424 -0.00490 21 6 C 1S 0.13881 0.31978 0.33564 -0.09722 -0.14189 22 1PX 0.04857 0.06534 0.03203 -0.03544 -0.03179 23 1PY -0.01754 -0.02225 -0.01940 -0.10059 -0.13293 24 1PZ 0.00729 0.00067 -0.01889 -0.02665 -0.03487 25 7 H 1S 0.06984 0.12271 0.12112 0.06837 0.08711 26 8 H 1S 0.07538 0.09090 0.04505 0.14774 0.15683 27 9 H 1S 0.05550 0.10322 0.08239 -0.13728 -0.15687 28 10 H 1S 0.04581 0.12365 0.14652 -0.04619 -0.07141 29 11 C 1S 0.13893 -0.31961 0.33572 -0.09722 0.14184 30 1PX -0.04861 0.06533 -0.03211 0.03531 -0.03164 31 1PY -0.01755 0.02223 -0.01938 -0.10056 0.13296 32 1PZ 0.00738 -0.00085 -0.01874 -0.02673 0.03500 33 12 C 1S 0.16026 -0.27279 0.20474 -0.30991 0.33554 34 1PX -0.03536 -0.02751 0.08360 0.04177 0.01639 35 1PY -0.06263 0.07351 -0.03091 0.00450 0.00466 36 1PZ 0.01299 0.00495 -0.03768 -0.01415 0.00485 37 13 C 1S 0.37755 -0.14365 -0.16345 -0.26951 0.10459 38 1PX -0.08842 -0.12726 0.15752 0.02669 0.09779 39 1PY -0.10253 0.00379 0.09885 -0.10795 0.07780 40 1PZ 0.01775 0.02214 -0.07499 0.03452 -0.03028 41 14 C 1S 0.37312 -0.13368 -0.21253 0.12354 -0.11124 42 1PX -0.07611 -0.08430 0.11736 0.03036 -0.07235 43 1PY 0.07290 -0.00811 -0.06889 -0.14052 0.07466 44 1PZ -0.06245 0.04445 -0.02430 -0.03095 0.03524 45 15 C 1S 0.21373 -0.22282 0.09281 0.32841 -0.33431 46 1PX -0.03751 -0.03636 0.07895 -0.00915 -0.03450 47 1PY 0.06621 -0.06380 0.00949 -0.01128 -0.00538 48 1PZ 0.01654 0.01863 -0.06939 -0.00973 0.01963 49 16 C 1S 0.15822 -0.29745 0.28972 0.17532 -0.22137 50 1PX -0.03169 0.00797 0.02773 -0.04021 0.04395 51 1PY 0.01372 -0.04306 0.05064 -0.08953 0.10831 52 1PZ 0.04349 -0.05408 0.02163 0.02951 -0.02954 53 17 H 1S 0.04586 -0.12358 0.14653 -0.04620 0.07139 54 18 H 1S 0.05553 -0.10318 0.08243 -0.13719 0.15690 55 19 H 1S 0.07543 -0.09097 0.04514 0.14758 -0.15685 56 20 H 1S 0.07003 -0.12266 0.12104 0.06826 -0.08703 57 21 H 1S 0.09628 0.07067 0.03406 0.17167 0.13146 58 22 H 1S 0.05304 0.11508 0.12625 0.08575 0.11090 59 23 H 1S 0.05904 0.13378 0.13821 -0.03456 -0.05505 60 24 H 1S 0.06056 0.10303 0.08924 -0.14012 -0.14605 61 25 H 1S 0.06057 -0.10294 0.08925 -0.14014 0.14614 62 26 H 1S 0.05906 -0.13371 0.13829 -0.03453 0.05500 63 27 H 1S 0.05311 -0.11502 0.12624 0.08567 -0.11088 64 28 H 1S 0.09624 -0.07067 0.03407 0.17165 -0.13160 65 29 H 1S 0.12951 -0.05708 -0.08045 0.05267 -0.05009 66 30 H 1S 0.12952 0.05722 -0.08039 0.05267 0.05008 6 7 8 9 10 O O O O O Eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 1 1 C 1S 0.23655 -0.17922 -0.23301 0.21950 0.12821 2 1PX -0.10491 0.10910 -0.03816 0.06432 -0.02230 3 1PY 0.07514 -0.10309 0.09754 -0.11632 0.09987 4 1PZ -0.06680 0.05410 0.06286 -0.11748 -0.06709 5 2 C 1S -0.20315 0.26347 -0.02723 -0.01877 -0.24290 6 1PX -0.06790 0.05314 0.08868 -0.06200 0.02714 7 1PY -0.00572 -0.09219 0.01110 -0.02481 0.20394 8 1PZ -0.11111 0.03221 0.16171 -0.17928 0.01570 9 3 C 1S -0.25137 -0.04155 0.26130 -0.20427 0.20569 10 1PX 0.12976 -0.09207 0.02884 0.10474 -0.07713 11 1PY 0.00348 -0.14274 -0.10408 0.03588 0.15668 12 1PZ 0.02335 -0.05545 0.10463 -0.03732 0.03448 13 4 C 1S -0.18637 -0.02305 -0.25604 0.06508 0.21693 14 1PX 0.13539 -0.12234 -0.15317 -0.05555 -0.13352 15 1PY 0.01449 0.14323 -0.10513 0.10706 -0.09419 16 1PZ -0.00708 -0.08153 0.06756 -0.05510 0.03924 17 5 C 1S -0.16388 0.27274 0.04566 0.17441 -0.11532 18 1PX -0.10439 0.06067 -0.18214 0.14169 0.13570 19 1PY -0.01196 0.08728 -0.00144 0.08410 -0.16118 20 1PZ -0.06404 0.01791 -0.01634 0.00318 0.06330 21 6 C 1S 0.24876 -0.19518 0.21609 -0.27097 -0.05326 22 1PX -0.07870 0.08413 -0.05330 0.13749 0.06525 23 1PY -0.07957 0.11783 0.10594 -0.02941 -0.14518 24 1PZ -0.07881 0.06492 0.05549 -0.05795 -0.03497 25 7 H 1S 0.11075 -0.07965 -0.13595 0.16346 0.09412 26 8 H 1S -0.10002 0.14119 0.00361 -0.03529 -0.19279 27 9 H 1S -0.08236 0.15035 0.04618 0.08699 -0.11903 28 10 H 1S 0.15061 -0.11460 0.12164 -0.16041 -0.07417 29 11 C 1S -0.24859 -0.19521 0.21632 0.27115 0.05344 30 1PX -0.07835 -0.08380 0.05364 0.13781 0.06583 31 1PY 0.07956 0.11785 0.10594 0.02926 0.14480 32 1PZ 0.07901 0.06534 0.05538 0.05749 0.03540 33 12 C 1S 0.16385 0.27270 0.04581 -0.17457 0.11493 34 1PX -0.10418 -0.06053 0.18226 0.14164 0.13550 35 1PY 0.01198 0.08730 -0.00141 -0.08423 0.16089 36 1PZ 0.06428 0.01822 -0.01656 -0.00362 -0.06299 37 13 C 1S 0.18635 -0.02301 -0.25623 -0.06495 -0.21621 38 1PX 0.13540 0.12248 0.15297 -0.05584 -0.13396 39 1PY -0.01459 0.14317 -0.10502 -0.10716 0.09449 40 1PZ 0.00744 -0.08130 0.06768 0.05514 -0.03932 41 14 C 1S 0.25165 -0.04126 0.26099 0.20436 -0.20631 42 1PX 0.12981 0.09230 -0.02910 0.10468 -0.07662 43 1PY -0.00342 -0.14276 -0.10412 -0.03570 -0.15643 44 1PZ -0.02296 -0.05523 0.10465 0.03766 -0.03474 45 15 C 1S 0.20298 0.26346 -0.02727 0.01867 0.24343 46 1PX -0.06772 -0.05300 -0.08840 -0.06148 0.02798 47 1PY 0.00579 -0.09220 0.01102 0.02491 -0.20421 48 1PZ 0.11142 0.03263 0.16169 0.17948 -0.01535 49 16 C 1S -0.23655 -0.17947 -0.23293 -0.21949 -0.12856 50 1PX -0.10460 -0.10884 0.03848 0.06486 -0.02166 51 1PY -0.07497 -0.10305 0.09749 0.11633 -0.10018 52 1PZ 0.06707 0.05453 0.06267 0.11727 0.06790 53 17 H 1S -0.15049 -0.11464 0.12182 0.16057 0.07410 54 18 H 1S 0.08242 0.15034 0.04636 -0.08706 0.11869 55 19 H 1S 0.10000 0.14110 0.00366 0.03550 0.19317 56 20 H 1S -0.11067 -0.07977 -0.13589 -0.16341 -0.09485 57 21 H 1S -0.07330 0.17441 -0.03177 0.02858 -0.16468 58 22 H 1S 0.14005 -0.10532 -0.13224 0.13323 0.04775 59 23 H 1S 0.10544 -0.09441 0.12944 -0.19331 -0.04723 60 24 H 1S -0.06070 0.14902 0.00021 0.12340 -0.11425 61 25 H 1S 0.06065 0.14901 0.00033 -0.12343 0.11400 62 26 H 1S -0.10538 -0.09434 0.12956 0.19339 0.04780 63 27 H 1S -0.14007 -0.10544 -0.13221 -0.13329 -0.04782 64 28 H 1S 0.07315 0.17445 -0.03166 -0.02877 0.16502 65 29 H 1S 0.12938 -0.01917 0.17406 0.13947 -0.12630 66 30 H 1S -0.12912 -0.01940 0.17419 -0.13933 0.12602 11 12 13 14 15 O O O O O Eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 1 1 C 1S 0.19372 0.02430 0.00888 -0.03914 -0.05377 2 1PX 0.01519 -0.14818 0.14871 -0.01794 0.27510 3 1PY -0.02160 -0.11069 0.11066 -0.06474 0.18173 4 1PZ -0.15462 0.14152 0.16255 0.19847 0.02192 5 2 C 1S -0.14855 0.02863 0.00420 0.05424 0.08841 6 1PX -0.02300 -0.27767 -0.02155 -0.11091 0.16371 7 1PY 0.10999 -0.03302 0.24907 -0.05390 0.05730 8 1PZ -0.00645 0.11481 0.01993 -0.10996 -0.10626 9 3 C 1S 0.18454 -0.02506 0.00828 -0.19319 -0.06186 10 1PX 0.03860 -0.17881 -0.16614 0.09267 0.03954 11 1PY -0.02266 0.05052 0.05801 0.10323 -0.01392 12 1PZ 0.19128 0.22334 -0.16911 -0.11492 -0.18136 13 4 C 1S -0.15630 0.08406 0.00482 0.16736 0.01122 14 1PX -0.18261 -0.04412 -0.24405 -0.12933 -0.00905 15 1PY -0.00584 0.13812 -0.11042 0.04724 -0.04672 16 1PZ 0.04253 0.11446 -0.07737 -0.01664 -0.06605 17 5 C 1S 0.14330 -0.01218 0.00105 -0.04890 -0.03327 18 1PX 0.02257 0.07055 0.02026 0.09114 -0.01847 19 1PY 0.10561 -0.00373 -0.24425 -0.20445 -0.20361 20 1PZ -0.01637 0.19348 0.04894 0.20948 -0.18609 21 6 C 1S -0.19118 -0.02284 -0.01080 0.04786 0.07195 22 1PX 0.14654 -0.06168 0.22009 -0.02040 0.16858 23 1PY -0.02340 -0.12256 -0.09423 -0.11226 0.08100 24 1PZ -0.07749 0.15028 0.12582 0.23451 -0.09873 25 7 H 1S 0.16823 -0.13550 -0.01353 -0.14118 0.09368 26 8 H 1S -0.10264 0.17877 -0.08436 0.05247 -0.08959 27 9 H 1S 0.09890 0.06414 -0.09037 -0.03939 -0.19324 28 10 H 1S -0.12163 -0.08432 -0.18134 -0.10590 0.03021 29 11 C 1S -0.19087 -0.02277 -0.01077 -0.04773 -0.07248 30 1PX -0.14647 0.06169 -0.21980 -0.02112 0.16946 31 1PY -0.02281 -0.12333 -0.09434 0.11217 -0.07988 32 1PZ -0.07705 0.14965 0.12679 -0.23389 0.10202 33 12 C 1S 0.14349 -0.01251 0.00095 0.04877 0.03397 34 1PX -0.02197 -0.07092 -0.02028 0.09067 -0.01416 35 1PY 0.10610 -0.00469 -0.24453 0.20393 0.20472 36 1PZ -0.01608 0.19350 0.04944 -0.20875 0.19134 37 13 C 1S -0.15690 0.08479 0.00503 -0.16713 -0.01188 38 1PX 0.18218 0.04447 0.24429 -0.12868 -0.00781 39 1PY -0.00567 0.13789 -0.11041 -0.04680 0.04427 40 1PZ 0.04268 0.11447 -0.07712 0.01643 0.07044 41 14 C 1S 0.18408 -0.02522 0.00805 0.19310 0.06124 42 1PX -0.03905 0.17838 0.16624 0.09334 0.03748 43 1PY -0.02311 0.05116 0.05812 -0.10335 0.01793 44 1PZ 0.19102 0.22319 -0.16911 0.11515 0.18107 45 15 C 1S -0.14786 0.02838 0.00420 -0.05422 -0.08863 46 1PX 0.02235 0.27773 0.02168 -0.11112 0.16385 47 1PY 0.10949 -0.03223 0.24915 0.05411 -0.05752 48 1PZ -0.00688 0.11421 0.01988 0.11015 0.10152 49 16 C 1S 0.19352 0.02448 0.00879 0.03924 0.05422 50 1PX -0.01590 0.14871 -0.14821 -0.01874 0.27377 51 1PY -0.02172 -0.11001 0.11076 0.06492 -0.18482 52 1PZ -0.15465 0.14087 0.16336 -0.19831 -0.02348 53 17 H 1S -0.12125 -0.08444 -0.18156 0.10562 -0.03156 54 18 H 1S 0.09925 0.06361 -0.08995 0.03894 0.19733 55 19 H 1S -0.10225 0.17866 -0.08374 -0.05262 0.08815 56 20 H 1S 0.16810 -0.13535 -0.01345 0.14114 -0.09340 57 21 H 1S -0.12808 -0.14296 -0.12567 0.03526 0.11045 58 22 H 1S 0.12232 0.09794 -0.14989 -0.02854 -0.24916 59 23 H 1S -0.17271 0.11200 -0.00388 0.17109 -0.09713 60 24 H 1S 0.11438 -0.09814 -0.11071 -0.19434 0.00941 61 25 H 1S 0.11454 -0.09835 -0.11145 0.19386 -0.01180 62 26 H 1S -0.17254 0.11179 -0.00363 -0.17080 0.09908 63 27 H 1S 0.12236 0.09762 -0.15015 0.02863 0.24996 64 28 H 1S -0.12751 -0.14270 -0.12622 -0.03534 -0.10833 65 29 H 1S 0.19120 0.16951 -0.06153 0.19178 0.15698 66 30 H 1S 0.19154 0.16988 -0.06124 -0.19150 -0.15819 16 17 18 19 20 O O O O O Eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50210 1 1 C 1S 0.02282 -0.05332 0.01881 0.07018 -0.03754 2 1PX 0.07328 -0.22361 -0.04547 -0.01776 0.16979 3 1PY -0.17246 0.07110 -0.12798 0.10103 -0.00964 4 1PZ -0.02481 0.02252 0.18409 0.29269 -0.03138 5 2 C 1S -0.01398 0.01144 0.04632 -0.01590 0.02861 6 1PX 0.02603 -0.09293 -0.23495 -0.20142 -0.19482 7 1PY -0.01115 -0.19026 0.15315 0.19964 -0.19532 8 1PZ -0.22912 0.16647 0.06378 0.09752 -0.09374 9 3 C 1S -0.02365 -0.05620 0.00967 -0.02882 -0.08813 10 1PX 0.12155 0.02043 0.00714 -0.03216 -0.07018 11 1PY 0.17958 -0.00307 0.10033 -0.08680 0.23522 12 1PZ -0.06591 0.02453 -0.16718 0.01074 0.21305 13 4 C 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-0.08874 33 12 C 1S 0.04105 0.00970 0.02818 -0.05069 0.00483 34 1PX 0.22121 0.28015 0.13038 -0.05524 0.15005 35 1PY 0.07777 0.10596 0.21926 -0.04970 -0.18136 36 1PZ 0.25214 0.19762 -0.21554 0.16760 -0.13402 37 13 C 1S -0.04952 -0.12636 -0.08291 0.15492 0.02791 38 1PX 0.05951 -0.08438 -0.14382 0.09399 0.00552 39 1PY -0.14077 -0.08338 -0.23311 -0.01136 -0.10596 40 1PZ 0.19810 0.07796 -0.00196 0.04327 0.10086 41 14 C 1S -0.02453 0.05657 0.00974 0.02947 -0.08771 42 1PX -0.12206 0.01997 -0.00683 -0.03274 0.06972 43 1PY 0.17905 0.00174 0.10041 0.08516 0.23571 44 1PZ -0.06966 -0.02588 -0.16676 -0.01308 0.21206 45 15 C 1S -0.01234 -0.01157 0.04620 0.01566 0.02892 46 1PX -0.02952 -0.09350 0.23550 -0.20312 0.19202 47 1PY -0.00975 0.19073 0.15336 -0.19850 -0.19556 48 1PZ -0.23114 -0.16523 0.06406 -0.09663 -0.09520 49 16 C 1S 0.02194 0.05348 0.01881 -0.06989 -0.03780 50 1PX -0.07885 -0.22202 0.04678 -0.01693 -0.17125 51 1PY -0.16911 -0.07143 -0.12748 -0.10168 -0.01029 52 1PZ -0.02374 -0.02093 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V V V Eigenvalues -- 0.23157 0.23210 0.23875 0.23996 0.24053 1 1 C 1S -0.06095 -0.03655 0.13821 0.05269 0.04060 2 1PX 0.24192 0.04785 0.01272 -0.05532 0.01829 3 1PY 0.15393 0.05329 -0.03428 -0.08773 -0.04112 4 1PZ -0.06491 -0.03578 -0.05713 0.04481 -0.05936 5 2 C 1S 0.04583 -0.01782 -0.17376 -0.26844 -0.02613 6 1PX -0.24413 -0.08531 0.05100 0.11302 0.08636 7 1PY -0.05927 0.03282 0.07935 0.12813 0.04121 8 1PZ 0.13675 0.01874 -0.03443 -0.12707 -0.07485 9 3 C 1S 0.12566 0.17720 0.04603 0.15656 0.14901 10 1PX 0.03490 0.06306 -0.05532 -0.11327 -0.10707 11 1PY -0.00671 0.04606 -0.03529 -0.04106 -0.02128 12 1PZ 0.05356 0.09236 0.03112 0.11004 0.27743 13 4 C 1S 0.09763 -0.21844 -0.03950 0.01585 0.05421 14 1PX 0.14723 -0.26276 0.06942 -0.01765 0.05689 15 1PY 0.07164 0.03888 -0.05802 0.03627 -0.01144 16 1PZ -0.05452 0.00319 0.02876 -0.02221 -0.04315 17 5 C 1S -0.03430 0.17929 0.34654 -0.18711 -0.04097 18 1PX -0.09708 0.02875 0.01218 0.00716 0.03864 19 1PY -0.06749 0.16534 0.16390 -0.09275 0.00644 20 1PZ 0.10178 -0.17197 -0.02564 0.02618 0.00938 21 6 C 1S -0.02752 -0.07260 -0.08769 0.07060 0.25332 22 1PX -0.03507 0.04796 -0.00828 -0.01177 -0.14725 23 1PY -0.04150 -0.09186 -0.05531 0.06588 0.02525 24 1PZ -0.03066 0.11728 0.01684 -0.02973 0.06905 25 7 H 1S -0.17198 -0.03489 -0.12646 0.03223 -0.06385 26 8 H 1S -0.26332 -0.02303 0.19592 0.35499 0.12892 27 9 H 1S -0.03171 -0.09096 -0.28171 0.15042 0.03412 28 10 H 1S -0.00838 0.18014 0.09082 -0.09072 -0.19562 29 11 C 1S 0.02745 0.07235 -0.08732 0.06779 -0.25166 30 1PX -0.03443 0.04767 0.00849 0.01034 -0.14621 31 1PY 0.04065 0.09240 -0.05528 0.06571 -0.02569 32 1PZ 0.03357 -0.11889 0.01675 -0.02979 -0.06805 33 12 C 1S 0.03447 -0.17907 0.34634 -0.18687 0.04337 34 1PX -0.09739 0.02918 -0.01196 -0.00664 0.03809 35 1PY 0.06761 -0.16577 0.16400 -0.09311 -0.00502 36 1PZ -0.10309 0.17297 -0.02511 0.02599 -0.00996 37 13 C 1S -0.09785 0.21825 -0.03956 0.01604 -0.05443 38 1PX 0.14691 -0.26294 -0.06932 0.01735 0.05654 39 1PY -0.07103 -0.03894 -0.05785 0.03649 0.01082 40 1PZ 0.05427 -0.00345 0.02846 -0.02212 0.04361 41 14 C 1S -0.12204 -0.17800 0.04679 0.15586 -0.15031 42 1PX 0.03715 0.06270 0.05555 0.11273 -0.10748 43 1PY 0.00686 -0.04603 -0.03535 -0.04087 0.02141 44 1PZ -0.05058 -0.09342 0.03195 0.10897 -0.27843 45 15 C 1S -0.04467 0.01654 -0.17421 -0.26817 0.02736 46 1PX -0.24414 -0.08498 -0.05121 -0.11305 0.08706 47 1PY 0.05648 -0.03242 0.07931 0.12708 -0.04128 48 1PZ -0.13751 -0.01785 -0.03466 -0.12656 0.07576 49 16 C 1S 0.06106 0.03677 0.13795 0.05336 -0.04096 50 1PX 0.24096 0.04766 -0.01325 0.05551 0.01783 51 1PY -0.15229 -0.05360 -0.03413 -0.08706 0.04101 52 1PZ 0.06291 0.03590 -0.05692 0.04442 0.05889 53 17 H 1S 0.01018 -0.18110 0.09047 -0.08830 0.19461 54 18 H 1S 0.03284 0.08974 -0.28166 0.15020 -0.03585 55 19 H 1S 0.26212 0.02371 0.19631 0.35399 -0.13072 56 20 H 1S 0.17042 0.03481 -0.12638 0.03157 0.06358 57 21 H 1S 0.17057 0.10199 0.08942 0.09149 -0.05076 58 22 H 1S 0.26830 0.07042 -0.11458 -0.10482 -0.04253 59 23 H 1S 0.02108 -0.02970 0.03975 -0.02393 -0.26544 60 24 H 1S 0.15037 -0.32563 -0.29735 0.16740 0.02712 61 25 H 1S -0.15161 0.32665 -0.29717 0.16748 -0.02957 62 26 H 1S -0.02350 0.03113 0.03942 -0.02161 0.26345 63 27 H 1S -0.26686 -0.07040 -0.11417 -0.10494 0.04315 64 28 H 1S -0.17197 -0.10060 0.08985 0.09188 0.05044 65 29 H 1S 0.11530 0.18415 -0.07898 -0.23252 0.35883 66 30 H 1S -0.12084 -0.18259 -0.07775 -0.23409 -0.35697 61 62 63 64 65 V V V V V Eigenvalues -- 0.24248 0.24292 0.24559 0.24576 0.25218 1 1 C 1S -0.18045 -0.25951 -0.34022 0.23756 -0.11554 2 1PX 0.09824 0.06809 -0.05576 0.05472 -0.01949 3 1PY -0.02259 0.01093 0.04186 0.00456 0.04136 4 1PZ 0.05636 0.10722 0.24724 -0.19231 0.06164 5 2 C 1S -0.05065 0.07293 -0.01269 0.12433 0.11497 6 1PX -0.03051 -0.05952 0.01571 -0.00501 0.06232 7 1PY 0.05046 -0.02644 0.02578 -0.09817 -0.04397 8 1PZ -0.00571 0.01374 -0.12638 0.09054 -0.08555 9 3 C 1S -0.01776 -0.08657 0.07784 -0.12723 -0.06532 10 1PX -0.00054 0.05851 -0.04746 0.01821 -0.09765 11 1PY -0.02477 0.01301 -0.02284 0.01394 -0.07999 12 1PZ -0.01661 -0.13162 0.06288 -0.08177 0.11475 13 4 C 1S -0.00975 -0.08163 -0.00947 0.02195 0.20986 14 1PX 0.01727 -0.09251 0.01370 0.06451 0.32345 15 1PY -0.03905 -0.03351 0.00732 -0.07415 -0.12893 16 1PZ 0.02188 0.04072 -0.00488 0.04396 0.03917 17 5 C 1S 0.09561 0.03868 0.07189 0.13289 0.28295 18 1PX 0.06839 0.06944 -0.05419 0.05440 -0.02145 19 1PY 0.08689 0.06068 0.02905 0.05006 0.08471 20 1PZ -0.01558 -0.03063 0.04606 -0.04948 0.02770 21 6 C 1S 0.34519 0.27149 -0.14711 0.07002 -0.08679 22 1PX -0.20298 -0.13953 0.11164 -0.09608 0.00218 23 1PY -0.02743 -0.02303 -0.05366 0.00290 -0.07246 24 1PZ 0.03266 0.00949 -0.13173 0.10549 -0.03383 25 7 H 1S 0.11397 0.20964 0.39005 -0.29738 0.11652 26 8 H 1S 0.04159 -0.10108 0.07450 -0.15952 -0.02379 27 9 H 1S -0.06661 -0.01247 -0.09974 -0.06068 -0.22361 28 10 H 1S -0.27866 -0.22080 0.08034 -0.02269 0.05890 29 11 C 1S 0.34986 -0.26850 -0.13232 -0.09330 0.08681 30 1PX 0.20577 -0.13777 -0.09347 -0.11387 0.00235 31 1PY -0.02758 0.02238 -0.05232 -0.01206 0.07242 32 1PZ 0.03277 -0.00904 -0.11090 -0.12623 0.03392 33 12 C 1S 0.09617 -0.03671 0.09408 -0.11862 -0.28307 34 1PX -0.06948 0.06893 0.04379 0.06279 -0.02166 35 1PY 0.08779 -0.05935 0.03749 -0.04432 -0.08482 36 1PZ -0.01562 0.03038 0.03652 0.05641 -0.02809 37 13 C 1S -0.01032 0.08150 -0.00614 -0.02327 -0.20984 38 1PX -0.01681 -0.09272 -0.02397 0.06135 0.32349 39 1PY -0.03978 0.03298 -0.00568 0.07430 0.12889 40 1PZ 0.02214 -0.04053 0.00302 -0.04399 -0.03879 41 14 C 1S -0.01833 0.08598 0.05378 0.13868 0.06539 42 1PX 0.00041 0.05805 0.04308 0.02604 -0.09745 43 1PY -0.02467 -0.01325 -0.01954 -0.01763 0.07995 44 1PZ -0.01675 0.13116 0.04699 0.09156 -0.11472 45 15 C 1S -0.04939 -0.07272 0.01050 -0.12447 -0.11490 46 1PX 0.03065 -0.05884 -0.01475 -0.00833 0.06203 47 1PY 0.05004 0.02653 0.00742 0.10110 0.04431 48 1PZ -0.00576 -0.01373 -0.10853 -0.11157 0.08509 49 16 C 1S -0.18221 0.25604 -0.29459 -0.29427 0.11545 50 1PX -0.09900 0.06641 0.04627 0.06463 -0.01954 51 1PY -0.02266 -0.01058 0.04218 0.00255 -0.04145 52 1PZ 0.05685 -0.10608 0.21010 0.23270 -0.06141 53 17 H 1S -0.28244 0.21843 0.07506 0.03544 -0.05890 54 18 H 1S -0.06672 0.01074 -0.10886 0.04265 0.22391 55 19 H 1S 0.04046 0.10057 0.04433 0.17016 0.02395 56 20 H 1S 0.11480 -0.20708 0.33309 0.36191 -0.11618 57 21 H 1S 0.05299 -0.03251 -0.04156 -0.09062 -0.18430 58 22 H 1S 0.17925 0.23628 0.23673 -0.14301 0.08472 59 23 H 1S -0.33181 -0.24379 0.21479 -0.14702 0.06977 60 24 H 1S -0.11059 -0.08054 -0.02175 -0.13917 -0.18169 61 25 H 1S -0.11163 0.07868 -0.04608 0.13325 0.18169 62 26 H 1S -0.33637 0.24094 0.18546 0.18087 -0.06984 63 27 H 1S 0.18108 -0.23292 0.20909 0.18285 -0.08485 64 28 H 1S 0.05201 0.03281 -0.05775 0.08179 0.18402 65 29 H 1S 0.02734 -0.18652 -0.08427 -0.17906 0.07225 66 30 H 1S 0.02673 0.18749 -0.11550 0.16157 -0.07244 66 V Eigenvalues -- 0.25561 1 1 C 1S 0.03211 2 1PX 0.06365 3 1PY -0.05938 4 1PZ 0.01011 5 2 C 1S -0.33600 6 1PX -0.07378 7 1PY 0.19407 8 1PZ 0.06290 9 3 C 1S -0.07457 10 1PX -0.04328 11 1PY -0.11501 12 1PZ -0.09098 13 4 C 1S 0.09825 14 1PX 0.14344 15 1PY -0.08130 16 1PZ 0.05823 17 5 C 1S 0.12843 18 1PX 0.01711 19 1PY 0.03910 20 1PZ 0.00175 21 6 C 1S 0.04737 22 1PX -0.05324 23 1PY -0.02337 24 1PZ -0.01839 25 7 H 1S -0.03674 26 8 H 1S 0.21185 27 9 H 1S -0.08657 28 10 H 1S -0.04788 29 11 C 1S -0.04730 30 1PX -0.05301 31 1PY 0.02342 32 1PZ 0.01880 33 12 C 1S -0.12849 34 1PX 0.01701 35 1PY -0.03921 36 1PZ -0.00200 37 13 C 1S -0.09827 38 1PX 0.14353 39 1PY 0.08133 40 1PZ -0.05803 41 14 C 1S 0.07439 42 1PX -0.04352 43 1PY 0.11507 44 1PZ 0.09059 45 15 C 1S 0.33578 46 1PX -0.07303 47 1PY -0.19454 48 1PZ -0.06178 49 16 C 1S -0.03130 50 1PX 0.06316 51 1PY 0.05942 52 1PZ -0.01092 53 17 H 1S 0.04791 54 18 H 1S 0.08673 55 19 H 1S -0.21204 56 20 H 1S 0.03559 57 21 H 1S 0.40578 58 22 H 1S -0.01022 59 23 H 1S -0.04358 60 24 H 1S -0.08932 61 25 H 1S 0.08932 62 26 H 1S 0.04337 63 27 H 1S 0.00991 64 28 H 1S -0.40535 65 29 H 1S -0.08683 66 30 H 1S 0.08723 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08736 2 1PX -0.00849 1.08517 3 1PY -0.01367 0.06311 1.01517 4 1PZ -0.04125 -0.04083 -0.00739 1.05661 5 2 C 1S 0.20050 0.23941 -0.20966 0.30723 1.08819 6 1PX -0.23556 -0.16206 0.21462 -0.29727 -0.00134 7 1PY 0.25133 0.24213 -0.14144 0.30938 -0.04300 8 1PZ -0.27516 -0.27862 0.27297 -0.28407 -0.00033 9 3 C 1S -0.00373 -0.00957 -0.00576 -0.00529 0.21709 10 1PX -0.00174 0.00237 -0.00372 -0.00412 -0.20079 11 1PY -0.00433 0.01601 0.00617 0.01479 -0.25958 12 1PZ 0.00465 0.01127 -0.00917 0.00603 -0.28299 13 4 C 1S -0.02914 -0.00558 -0.00317 -0.02480 -0.00059 14 1PX 0.01594 -0.00342 0.00821 0.01285 0.00229 15 1PY 0.01285 0.01994 -0.03456 0.02096 0.00124 16 1PZ -0.00504 -0.02125 0.00998 -0.01095 0.00059 17 5 C 1S -0.00368 -0.01310 -0.00942 0.00555 -0.00744 18 1PX -0.00250 0.01581 0.01494 0.00664 0.00381 19 1PY 0.00595 -0.00653 0.01895 0.00389 0.01110 20 1PZ 0.01162 -0.00077 0.01165 0.00158 0.00364 21 6 C 1S 0.20222 -0.13921 0.37614 0.18390 -0.00352 22 1PX 0.17613 -0.02178 0.26370 0.13227 -0.00236 23 1PY -0.37342 0.24401 -0.51222 -0.28172 0.00684 24 1PZ -0.15519 0.11152 -0.26362 -0.04418 -0.01461 25 7 H 1S 0.50472 0.49540 0.18521 -0.66231 -0.00081 26 8 H 1S -0.00186 0.00209 0.00826 -0.01120 0.50990 27 9 H 1S 0.03333 -0.01456 0.05112 0.01607 0.00444 28 10 H 1S -0.01100 -0.00153 -0.00368 -0.01101 0.03694 29 11 C 1S 0.00142 0.00081 -0.00033 0.00119 -0.00008 30 1PX -0.00175 -0.00074 0.00015 -0.00111 -0.00223 31 1PY 0.00061 0.00003 0.00025 0.00020 0.00416 32 1PZ 0.00050 0.00013 -0.00003 0.00052 0.00095 33 12 C 1S -0.00129 -0.00041 0.00003 -0.00092 -0.00334 34 1PX 0.00207 0.00066 -0.00011 0.00184 0.00335 35 1PY 0.00063 -0.00010 0.00010 0.00085 0.00217 36 1PZ -0.00143 -0.00014 -0.00002 -0.00077 -0.00529 37 13 C 1S 0.00496 -0.00131 0.00223 0.00409 0.01647 38 1PX -0.00659 0.00106 -0.00335 -0.00701 -0.00499 39 1PY 0.00811 0.00442 -0.00025 0.00327 0.01286 40 1PZ 0.00972 0.00629 -0.00123 -0.00296 0.04792 41 14 C 1S 0.01198 0.01364 -0.01172 0.01861 -0.00629 42 1PX -0.02423 -0.02528 0.01978 -0.03473 0.01879 43 1PY -0.00685 -0.00315 0.00101 -0.00757 0.01093 44 1PZ 0.00004 -0.00070 0.00290 -0.00004 0.00508 45 15 C 1S 0.00237 0.00224 -0.00191 0.00366 -0.02600 46 1PX -0.00159 -0.00123 0.00073 -0.00333 0.02859 47 1PY -0.00093 -0.00063 0.00167 -0.00271 0.01474 48 1PZ -0.00029 -0.00015 0.00114 -0.00183 0.01176 49 16 C 1S 0.00024 -0.00018 -0.00046 0.00177 0.00234 50 1PX 0.00019 0.00016 0.00068 -0.00172 -0.00218 51 1PY -0.00046 -0.00068 0.00015 -0.00002 -0.00189 52 1PZ 0.00177 0.00172 -0.00002 0.00021 0.00366 53 17 H 1S -0.00076 -0.00034 0.00015 -0.00073 0.00010 54 18 H 1S -0.00114 -0.00081 0.00029 0.00037 -0.00559 55 19 H 1S 0.00118 0.00194 -0.00155 0.00142 0.00400 56 20 H 1S -0.00020 0.00049 0.00017 -0.00039 0.00173 57 21 H 1S -0.00807 -0.00221 -0.00633 -0.00564 0.50172 58 22 H 1S 0.51138 -0.65302 -0.47733 -0.24200 -0.01010 59 23 H 1S 0.00357 0.01054 -0.00427 -0.00330 -0.01081 60 24 H 1S -0.00190 -0.00436 0.00523 0.00222 0.00012 61 25 H 1S 0.00023 0.00026 -0.00002 -0.00097 0.00518 62 26 H 1S 0.00001 -0.00007 -0.00012 0.00030 -0.00037 63 27 H 1S 0.00001 0.00003 0.00023 -0.00039 -0.00147 64 28 H 1S -0.00281 -0.00395 0.00332 -0.00178 0.00059 65 29 H 1S -0.00314 -0.00383 0.00292 -0.00350 0.01882 66 30 H 1S 0.01539 0.01924 -0.01596 0.01731 -0.00957 6 7 8 9 10 6 1PX 1.07350 7 1PY -0.00406 1.04822 8 1PZ -0.07776 0.00326 1.05643 9 3 C 1S 0.24589 0.28699 0.26944 1.10279 10 1PX -0.09635 -0.24426 -0.22798 -0.01305 0.97394 11 1PY -0.26450 -0.21094 -0.30560 -0.01889 -0.01890 12 1PZ -0.25373 -0.31350 -0.23205 0.04791 -0.03309 13 4 C 1S -0.00062 -0.00778 -0.00037 0.19647 -0.04956 14 1PX 0.00665 0.00197 0.00663 -0.10205 0.05840 15 1PY 0.00555 0.00774 0.00850 -0.36971 0.04232 16 1PZ -0.00666 -0.02625 -0.00006 0.15163 -0.00099 17 5 C 1S 0.00438 -0.00818 0.00416 -0.00537 0.01236 18 1PX 0.00020 0.00657 -0.00238 -0.00309 0.01889 19 1PY -0.00434 0.01236 -0.00460 0.01498 -0.00400 20 1PZ 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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 0.860180 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868409 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879795 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874121 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874110 Mulliken charges: 1 1 C -0.244311 2 C -0.266335 3 C -0.114983 4 C -0.052900 5 C -0.256441 6 C -0.240000 7 H 0.133899 8 H 0.126476 9 H 0.140667 10 H 0.121727 11 C -0.240001 12 C -0.256436 13 C -0.052938 14 C -0.115008 15 C -0.266311 16 C -0.244331 17 H 0.121731 18 H 0.140663 19 H 0.126508 20 H 0.133992 21 H 0.134657 22 H 0.120214 23 H 0.131613 24 H 0.139855 25 H 0.139820 26 H 0.131591 27 H 0.120205 28 H 0.134608 29 H 0.125879 30 H 0.125890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009802 2 C -0.005202 3 C 0.010908 4 C -0.052900 5 C 0.024081 6 C 0.013340 11 C 0.013321 12 C 0.024048 13 C -0.052938 14 C 0.010870 15 C -0.005196 16 C 0.009866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.1252 Z= -0.5661 Tot= 0.5797 N-N= 4.203022818738D+02 E-N=-7.566888573167D+02 KE=-4.371305179348D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117052 -1.182819 2 O -1.053348 -1.123381 3 O -1.004073 -1.062734 4 O -0.967173 -1.037426 5 O -0.929957 -0.999446 6 O -0.857179 -0.921034 7 O -0.818589 -0.875711 8 O -0.805943 -0.859799 9 O -0.741849 -0.805886 10 O -0.694420 -0.755246 11 O -0.670831 -0.741994 12 O -0.617032 -0.662614 13 O -0.600252 -0.628438 14 O -0.586697 -0.638730 15 O -0.564944 -0.617595 16 O -0.559916 -0.593186 17 O -0.523390 -0.568007 18 O -0.513211 -0.556701 19 O -0.507004 -0.554293 20 O -0.502096 -0.535533 21 O -0.468322 -0.510023 22 O -0.468213 -0.517802 23 O -0.461340 -0.511496 24 O -0.451477 -0.480292 25 O -0.441173 -0.477605 26 O -0.431549 -0.500718 27 O -0.431336 -0.476472 28 O -0.418392 -0.474483 29 O -0.401636 -0.465759 30 O -0.401127 -0.456615 31 O -0.389075 -0.440845 32 O -0.371676 -0.419005 33 O -0.320221 -0.404837 34 V 0.059406 -0.305488 35 V 0.134836 -0.247130 36 V 0.136140 -0.244745 37 V 0.150135 -0.220670 38 V 0.157121 -0.223380 39 V 0.160926 -0.210425 40 V 0.162379 -0.228683 41 V 0.164433 -0.232373 42 V 0.168903 -0.222461 43 V 0.178976 -0.220540 44 V 0.179525 -0.231592 45 V 0.183716 -0.245398 46 V 0.197597 -0.237548 47 V 0.199550 -0.249088 48 V 0.205375 -0.271948 49 V 0.211852 -0.256684 50 V 0.212767 -0.263463 51 V 0.216118 -0.259246 52 V 0.224264 -0.262628 53 V 0.225654 -0.251104 54 V 0.226591 -0.250207 55 V 0.231326 -0.271875 56 V 0.231572 -0.248486 57 V 0.232096 -0.253611 58 V 0.238749 -0.280656 59 V 0.239962 -0.273245 60 V 0.240532 -0.265694 61 V 0.242477 -0.269858 62 V 0.242923 -0.272468 63 V 0.245589 -0.265743 64 V 0.245761 -0.263490 65 V 0.252184 -0.230245 66 V 0.255608 -0.256006 Total kinetic energy from orbitals=-4.371305179348D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C12H18|HNT14|09-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-3.5084510268,-0.2812194435,-0.8308 604309|C,-2.678936645,-1.029221078,0.2340796279|C,-1.9201120137,-0.069 1623702,1.1449444369|C,-1.8040059254,1.3373295613,0.5363509449|C,-2.95 0470425,2.075016721,-0.0190311086|C,-4.0742940418,1.0604027969,-0.3310 08706|H,-2.8725713319,-0.0937953657,-1.7184162591|H,-3.3421404787,-1.6 720946838,0.8410248298|H,-3.3138757406,2.8458710259,0.6891735341|H,-4. 7601457122,1.4833897314,-1.086032982|C,1.8408817001,1.1178563097,-0.23 54622374|C,0.6890827951,2.1107857088,0.042635989|C,-0.4607468209,1.350 5951263,0.5594250475|C,-0.3379523407,-0.053612041,1.1721088578|C,0.470 5189211,-0.9982736599,0.2881746454|C,1.3156776214,-0.2337833463,-0.752 4153854|H,2.5411495856,1.5542942073,-0.9692696245|H,1.015391002,2.8861 346985,0.7638774414|H,1.1290262353,-1.6242776039,0.9174779319|H,0.7018 831896,-0.0575368905,-1.657655214|H,-1.9669486813,-1.715764737,-0.2720 854271|H,-4.3359947375,-0.9286180954,-1.1730360227|H,-4.6784123153,0.8 88214724,0.5797393567|H,-2.653845608,2.6194675079,-0.9381235183|H,0.41 20118532,2.6523377854,-0.8842203003|H,2.4202962382,0.9563748817,0.6931 181462|H,2.164846065,-0.8648795469,-1.0711541226|H,-0.2094136854,-1.70 20848233,-0.2378933323|H,0.0520960777,-0.0567631044,2.2039748904|H,-2. 3453313041,-0.0802514764,2.1627774913||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0108345|RMSD=7.435e-009|RMSF=4.159e-006|Dipole=0.004028,-0.06 00312,-0.2200063|PG=C01 [X(C12H18)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:28:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5084510268,-0.2812194435,-0.8308604309 C,0,-2.678936645,-1.029221078,0.2340796279 C,0,-1.9201120137,-0.0691623702,1.1449444369 C,0,-1.8040059254,1.3373295613,0.5363509449 C,0,-2.950470425,2.075016721,-0.0190311086 C,0,-4.0742940418,1.0604027969,-0.331008706 H,0,-2.8725713319,-0.0937953657,-1.7184162591 H,0,-3.3421404787,-1.6720946838,0.8410248298 H,0,-3.3138757406,2.8458710259,0.6891735341 H,0,-4.7601457122,1.4833897314,-1.086032982 C,0,1.8408817001,1.1178563097,-0.2354622374 C,0,0.6890827951,2.1107857088,0.042635989 C,0,-0.4607468209,1.3505951263,0.5594250475 C,0,-0.3379523407,-0.053612041,1.1721088578 C,0,0.4705189211,-0.9982736599,0.2881746454 C,0,1.3156776214,-0.2337833463,-0.7524153854 H,0,2.5411495856,1.5542942073,-0.9692696245 H,0,1.015391002,2.8861346985,0.7638774414 H,0,1.1290262353,-1.6242776039,0.9174779319 H,0,0.7018831896,-0.0575368905,-1.657655214 H,0,-1.9669486813,-1.715764737,-0.2720854271 H,0,-4.3359947375,-0.9286180954,-1.1730360227 H,0,-4.6784123153,0.888214724,0.5797393567 H,0,-2.653845608,2.6194675079,-0.9381235183 H,0,0.4120118532,2.6523377854,-0.8842203003 H,0,2.4202962382,0.9563748817,0.6931181462 H,0,2.164846065,-0.8648795469,-1.0711541226 H,0,-0.2094136854,-1.7020848233,-0.2378933323 H,0,0.0520960777,-0.0567631044,2.2039748904 H,0,-2.3453313041,-0.0802514764,2.1627774913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1078 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.105 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5255 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1052 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1111 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.5825 calculate D2E/DX2 analytically ! ! R10 R(3,30) 1.1031 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4721 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.3435 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5459 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1081 calculate D2E/DX2 analytically ! ! R15 R(5,24) 1.1087 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1043 calculate D2E/DX2 analytically ! ! R17 R(6,23) 1.1064 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5459 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.5395 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.1042 calculate D2E/DX2 analytically ! ! R21 R(11,26) 1.1064 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.4721 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.1081 calculate D2E/DX2 analytically ! ! R24 R(12,25) 1.1087 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.537 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.5256 calculate D2E/DX2 analytically ! ! R27 R(14,29) 1.1031 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.5432 calculate D2E/DX2 analytically ! ! R29 R(15,19) 1.1052 calculate D2E/DX2 analytically ! ! R30 R(15,28) 1.111 calculate D2E/DX2 analytically ! ! R31 R(16,20) 1.1078 calculate D2E/DX2 analytically ! ! R32 R(16,27) 1.105 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3223 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0465 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.4056 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.8852 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.6249 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.3139 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9846 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.7758 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.2425 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.6731 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 110.0068 calculate D2E/DX2 analytically ! ! A12 A(8,2,21) 105.9792 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1524 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 120.9145 calculate D2E/DX2 analytically ! ! A15 A(2,3,30) 110.6617 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 85.5421 calculate D2E/DX2 analytically ! ! A17 A(4,3,30) 113.8086 calculate D2E/DX2 analytically ! ! A18 A(14,3,30) 111.6939 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.3093 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 94.4601 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 141.2776 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.2651 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 111.2785 calculate D2E/DX2 analytically ! ! A24 A(4,5,24) 110.5172 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.3134 calculate D2E/DX2 analytically ! ! A26 A(6,5,24) 110.4577 calculate D2E/DX2 analytically ! ! A27 A(9,5,24) 106.019 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.7343 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 109.8835 calculate D2E/DX2 analytically ! ! A30 A(1,6,23) 109.4112 calculate D2E/DX2 analytically ! ! A31 A(5,6,10) 109.7614 calculate D2E/DX2 analytically ! ! A32 A(5,6,23) 109.4494 calculate D2E/DX2 analytically ! ! A33 A(10,6,23) 106.4583 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 111.7245 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 109.7658 calculate D2E/DX2 analytically ! ! A36 A(12,11,26) 109.4481 calculate D2E/DX2 analytically ! ! A37 A(16,11,17) 109.8899 calculate D2E/DX2 analytically ! ! A38 A(16,11,26) 109.4117 calculate D2E/DX2 analytically ! ! A39 A(17,11,26) 106.4585 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 108.2657 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 110.3107 calculate D2E/DX2 analytically ! ! A42 A(11,12,25) 110.4599 calculate D2E/DX2 analytically ! ! A43 A(13,12,18) 111.2754 calculate D2E/DX2 analytically ! ! A44 A(13,12,25) 110.52 calculate D2E/DX2 analytically ! ! A45 A(18,12,25) 106.0191 calculate D2E/DX2 analytically ! ! A46 A(4,13,12) 141.2605 calculate D2E/DX2 analytically ! ! A47 A(4,13,14) 94.4566 calculate D2E/DX2 analytically ! ! A48 A(12,13,14) 123.3213 calculate D2E/DX2 analytically ! ! A49 A(3,14,13) 85.5411 calculate D2E/DX2 analytically ! ! A50 A(3,14,15) 120.9182 calculate D2E/DX2 analytically ! ! A51 A(3,14,29) 111.6874 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 112.1542 calculate D2E/DX2 analytically ! ! A53 A(13,14,29) 113.8122 calculate D2E/DX2 analytically ! ! A54 A(15,14,29) 110.6607 calculate D2E/DX2 analytically ! ! A55 A(14,15,16) 111.9732 calculate D2E/DX2 analytically ! ! A56 A(14,15,19) 109.6677 calculate D2E/DX2 analytically ! ! A57 A(14,15,28) 110.0164 calculate D2E/DX2 analytically ! ! A58 A(16,15,19) 109.7685 calculate D2E/DX2 analytically ! ! A59 A(16,15,28) 109.2501 calculate D2E/DX2 analytically ! ! A60 A(19,15,28) 105.9873 calculate D2E/DX2 analytically ! ! A61 A(11,16,15) 113.2877 calculate D2E/DX2 analytically ! ! A62 A(11,16,20) 108.8887 calculate D2E/DX2 analytically ! ! A63 A(11,16,27) 109.6418 calculate D2E/DX2 analytically ! ! A64 A(15,16,20) 109.0485 calculate D2E/DX2 analytically ! ! A65 A(15,16,27) 109.4171 calculate D2E/DX2 analytically ! ! A66 A(20,16,27) 106.3166 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.7879 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 88.2824 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -155.9094 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 87.6603 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -150.2694 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,21) -34.4613 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -156.4474 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) -34.3771 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) 81.431 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 65.1478 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) -172.7637 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -56.2201 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -56.3908 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 65.6977 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) -177.7587 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) -172.3142 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,10) -50.2257 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 66.3179 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -17.8791 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -116.2731 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,30) 110.3892 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -140.0081 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,14) 121.5978 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,30) -11.7398 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 103.8048 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,14) 5.4107 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,30) -127.9269 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 49.3372 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) -121.646 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,5) 170.9816 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,13) -0.0015 calculate D2E/DX2 analytically ! ! D32 D(30,3,4,5) -77.2498 calculate D2E/DX2 analytically ! ! D33 D(30,3,4,13) 111.767 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,13) 113.2148 calculate D2E/DX2 analytically ! ! D35 D(2,3,14,15) -0.0009 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,29) -132.9065 calculate D2E/DX2 analytically ! ! D37 D(4,3,14,13) 0.0013 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,15) -113.2143 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,29) 113.8801 calculate D2E/DX2 analytically ! ! D40 D(30,3,14,13) -113.8746 calculate D2E/DX2 analytically ! ! D41 D(30,3,14,15) 132.9097 calculate D2E/DX2 analytically ! ! D42 D(30,3,14,29) 0.0042 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -19.572 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) 101.8176 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,24) -140.6697 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 145.9634 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -92.647 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,24) 24.8657 calculate D2E/DX2 analytically ! ! D49 D(3,4,13,12) 167.8645 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,14) 0.0016 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,12) -0.0494 calculate D2E/DX2 analytically ! ! D52 D(5,4,13,14) -167.9123 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -35.6794 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) -157.838 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,23) 85.6664 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) -157.6628 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 80.1786 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,23) -36.317 calculate D2E/DX2 analytically ! ! D59 D(24,5,6,1) 85.4551 calculate D2E/DX2 analytically ! ! D60 D(24,5,6,10) -36.7035 calculate D2E/DX2 analytically ! ! D61 D(24,5,6,23) -153.1991 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,13) 35.5219 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,18) 157.5002 calculate D2E/DX2 analytically ! ! D64 D(16,11,12,25) -85.6179 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,13) 157.6851 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,18) -80.3365 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,25) 36.5454 calculate D2E/DX2 analytically ! ! D68 D(26,11,12,13) -85.8173 calculate D2E/DX2 analytically ! ! D69 D(26,11,12,18) 36.1611 calculate D2E/DX2 analytically ! ! D70 D(26,11,12,25) 153.043 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,15) -65.2315 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,20) 56.2893 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,27) 172.2273 calculate D2E/DX2 analytically ! ! D74 D(17,11,16,15) 172.6765 calculate D2E/DX2 analytically ! ! D75 D(17,11,16,20) -65.8027 calculate D2E/DX2 analytically ! ! D76 D(17,11,16,27) 50.1353 calculate D2E/DX2 analytically ! ! D77 D(26,11,16,15) 56.1287 calculate D2E/DX2 analytically ! ! D78 D(26,11,16,20) 177.6495 calculate D2E/DX2 analytically ! ! D79 D(26,11,16,27) -66.4125 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,4) -145.7168 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,14) 19.7551 calculate D2E/DX2 analytically ! ! D82 D(18,12,13,4) 92.8985 calculate D2E/DX2 analytically ! ! D83 D(18,12,13,14) -101.6296 calculate D2E/DX2 analytically ! ! D84 D(25,12,13,4) -24.6142 calculate D2E/DX2 analytically ! ! D85 D(25,12,13,14) 140.8577 calculate D2E/DX2 analytically ! ! D86 D(4,13,14,3) -0.0015 calculate D2E/DX2 analytically ! ! D87 D(4,13,14,15) 121.6469 calculate D2E/DX2 analytically ! ! D88 D(4,13,14,29) -111.7629 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,3) -170.9423 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,15) -49.2938 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,29) 77.2964 calculate D2E/DX2 analytically ! ! D92 D(3,14,15,16) 115.986 calculate D2E/DX2 analytically ! ! D93 D(3,14,15,19) -121.9058 calculate D2E/DX2 analytically ! ! D94 D(3,14,15,28) -5.7064 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,16) 17.5901 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,19) 139.6983 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,28) -104.1023 calculate D2E/DX2 analytically ! ! D98 D(29,14,15,16) -110.6837 calculate D2E/DX2 analytically ! ! D99 D(29,14,15,19) 11.4245 calculate D2E/DX2 analytically ! ! D100 D(29,14,15,28) 127.6239 calculate D2E/DX2 analytically ! ! D101 D(14,15,16,11) 34.0983 calculate D2E/DX2 analytically ! ! D102 D(14,15,16,20) -87.3327 calculate D2E/DX2 analytically ! ! D103 D(14,15,16,27) 156.7641 calculate D2E/DX2 analytically ! ! D104 D(19,15,16,11) -87.9523 calculate D2E/DX2 analytically ! ! D105 D(19,15,16,20) 150.6167 calculate D2E/DX2 analytically ! ! D106 D(19,15,16,27) 34.7135 calculate D2E/DX2 analytically ! ! D107 D(28,15,16,11) 156.2297 calculate D2E/DX2 analytically ! ! D108 D(28,15,16,20) 34.7987 calculate D2E/DX2 analytically ! ! D109 D(28,15,16,27) -81.1045 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 -3.508451 -0.281219 -0.830860 2 6 0 -2.678937 -1.029221 0.234080 3 6 0 -1.920112 -0.069162 1.144944 4 6 0 -1.804006 1.337330 0.536351 5 6 0 -2.950470 2.075017 -0.019031 6 6 0 -4.074294 1.060403 -0.331009 7 1 0 -2.872571 -0.093795 -1.718416 8 1 0 -3.342140 -1.672095 0.841025 9 1 0 -3.313876 2.845871 0.689174 10 1 0 -4.760146 1.483390 -1.086033 11 6 0 1.840882 1.117856 -0.235462 12 6 0 0.689083 2.110786 0.042636 13 6 0 -0.460747 1.350595 0.559425 14 6 0 -0.337952 -0.053612 1.172109 15 6 0 0.470519 -0.998274 0.288175 16 6 0 1.315678 -0.233783 -0.752415 17 1 0 2.541150 1.554294 -0.969270 18 1 0 1.015391 2.886135 0.763877 19 1 0 1.129026 -1.624278 0.917478 20 1 0 0.701883 -0.057537 -1.657655 21 1 0 -1.966949 -1.715765 -0.272085 22 1 0 -4.335995 -0.928618 -1.173036 23 1 0 -4.678412 0.888215 0.579739 24 1 0 -2.653846 2.619468 -0.938124 25 1 0 0.412012 2.652338 -0.884220 26 1 0 2.420296 0.956375 0.693118 27 1 0 2.164846 -0.864880 -1.071154 28 1 0 -0.209414 -1.702085 -0.237893 29 1 0 0.052096 -0.056763 2.203975 30 1 0 -2.345331 -0.080251 2.162777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543275 0.000000 3 C 2.543933 1.525517 0.000000 4 C 2.719210 2.541148 1.536908 0.000000 5 C 2.553871 3.126354 2.648392 1.472078 0.000000 6 C 1.539474 2.575437 2.845146 2.446060 1.545882 7 H 1.107802 2.173650 3.017718 2.876443 2.756397 8 H 2.181145 1.105219 2.164238 3.393423 3.864446 9 H 3.482393 3.953049 3.263085 2.139803 1.108077 10 H 2.178462 3.519566 3.931090 3.375237 2.182531 11 C 5.561229 5.025850 4.178470 3.732167 4.890813 12 C 4.909580 4.608671 3.574235 2.656592 3.640251 13 C 3.726153 3.269517 2.118559 1.343523 2.656713 14 C 3.757094 2.704056 1.582469 2.118542 3.574231 15 C 4.195069 3.150072 2.704148 3.269571 4.608976 16 C 4.825000 4.190804 3.754652 3.723136 4.905959 17 H 6.323443 5.947428 5.196958 4.603731 5.597499 18 H 5.748084 5.409136 4.182842 3.224836 4.122974 19 H 5.134850 3.914295 3.430360 4.185577 5.586065 20 H 4.296573 3.994092 3.837911 3.610927 4.535698 21 H 2.178619 1.111068 2.172894 3.162516 3.924459 22 H 1.105006 2.176221 3.456615 3.803615 3.503317 23 H 2.173977 2.791764 2.973928 2.909605 2.180094 24 H 3.025862 3.832443 3.479406 2.130770 1.108668 25 H 4.896798 4.935426 4.118601 2.942449 3.519679 26 H 6.245334 5.491401 4.482747 4.244341 5.532057 27 H 5.708301 5.019250 4.714991 4.815141 5.993031 28 H 3.640620 2.602700 2.739556 3.518553 4.672022 29 H 4.683813 3.504954 2.238594 2.858247 4.301354 30 H 3.217935 2.175250 1.103140 2.224372 3.125966 6 7 8 9 10 6 C 0.000000 7 H 2.168228 0.000000 8 H 3.062067 3.043397 0.000000 9 H 2.192465 3.825294 4.520605 0.000000 10 H 1.104252 2.539756 3.959971 2.664472 0.000000 11 C 5.916226 5.087621 5.983842 5.514754 6.665632 12 C 4.892103 4.543882 5.585550 4.120927 5.600144 13 C 3.732935 3.618249 4.185497 3.223822 4.605431 14 C 4.178593 3.844612 3.428447 4.182864 5.197824 15 C 5.027610 4.002592 3.911016 5.409241 5.950374 16 C 5.559163 4.300486 5.128651 5.744146 6.322627 17 H 6.664488 5.708397 6.949810 6.220926 7.302573 18 H 5.516971 5.491631 6.306464 4.330098 6.224684 19 H 5.986716 5.030218 4.472076 6.306642 6.953704 20 H 5.081501 3.575155 5.020391 5.483038 5.703943 21 H 3.485898 2.354317 1.769767 4.852500 4.324240 22 H 2.175707 1.770869 2.365786 4.331203 2.450562 23 H 1.106377 3.083330 2.899841 2.388798 1.770794 24 H 2.194754 2.831694 4.696448 1.770591 2.397718 25 H 4.792415 4.361836 5.980873 4.049106 5.306447 26 H 6.575664 5.910398 6.335330 6.037461 7.416325 27 H 6.571255 5.137032 5.885144 6.847249 7.312325 28 H 4.751559 3.445425 3.313449 5.583999 5.619230 29 H 4.970040 4.892873 3.998471 4.695708 6.029419 30 H 3.241816 3.916865 2.296655 3.416399 4.339478 11 12 13 14 15 11 C 0.000000 12 C 1.545926 0.000000 13 C 2.446121 1.472097 0.000000 14 C 2.846210 2.648609 1.536964 0.000000 15 C 2.574897 3.126389 2.541263 1.525566 0.000000 16 C 1.539484 2.553768 2.717879 2.543766 1.543232 17 H 1.104231 2.182610 3.374875 3.931932 3.519131 18 H 2.192470 1.108076 2.139782 3.261948 3.951178 19 H 3.058645 3.861295 3.391968 2.164221 1.105231 20 H 2.168294 2.755499 2.872279 3.014770 2.173653 21 H 4.746612 4.668623 3.516051 2.738992 2.601910 22 H 6.574261 5.997269 4.818068 4.716957 5.024198 23 H 6.574077 5.531109 4.242984 4.480796 5.491388 24 H 4.790735 3.520769 2.943191 4.118470 4.934928 25 H 2.194810 1.108652 2.130811 3.480388 3.834696 26 H 1.106372 2.180113 2.910961 2.976145 2.790387 27 H 2.175908 3.503283 3.802743 3.457511 2.176307 28 H 3.486515 3.927337 3.165081 2.173037 1.111038 29 H 3.245048 3.126565 2.224457 1.103130 2.175272 30 H 4.971056 4.301548 2.858272 2.238684 3.505127 16 17 18 19 20 16 C 0.000000 17 H 2.178538 0.000000 18 H 3.481839 2.665621 0.000000 19 H 2.181022 3.956921 4.514457 0.000000 20 H 1.107820 2.540625 3.824567 3.044411 0.000000 21 H 3.633541 5.612691 5.580775 3.317905 3.433975 22 H 5.709739 7.314471 6.851372 5.892423 5.135548 23 H 6.242005 7.413850 6.036968 6.336642 5.903216 24 H 4.892100 5.303163 4.053544 5.980196 4.352585 25 H 3.027157 2.397115 1.770580 4.695707 2.832957 26 H 2.173989 1.770776 2.388041 2.894388 3.083358 27 H 1.104972 2.450385 4.331131 2.367333 1.770888 28 H 2.178657 4.324872 4.853396 1.769847 2.355997 29 H 3.219972 4.342853 3.415035 2.296074 3.915918 30 H 4.682404 6.029855 4.695830 4.000743 4.886895 21 22 23 24 25 21 H 0.000000 22 H 2.653995 0.000000 23 H 3.854653 2.547617 0.000000 24 H 4.439558 3.933665 3.065944 0.000000 25 H 5.011435 5.954009 5.582806 3.066507 0.000000 26 H 5.226841 7.258319 7.099941 5.583345 3.065533 27 H 4.293512 6.501952 7.254583 5.947954 3.934233 28 H 1.757921 4.301327 5.229735 5.014118 4.445774 29 H 3.599959 5.605326 5.090072 4.935293 4.123799 30 H 2.957471 3.976194 2.981141 4.123015 4.934996 26 27 28 29 30 26 H 0.000000 27 H 2.548505 0.000000 28 H 3.853513 2.651857 0.000000 29 H 2.986220 3.980356 2.956043 0.000000 30 H 5.093692 5.604967 3.599404 2.397896 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 -2.414005 -0.717445 -0.934878 2 6 0 -1.574380 -1.523956 0.078171 3 6 0 -0.791167 -0.616356 1.021591 4 6 0 -0.671309 0.817040 0.480208 5 6 0 -1.819491 1.591257 -0.019069 6 6 0 -2.958260 0.603254 -0.360839 7 1 0 -1.791090 -0.492702 -1.822962 8 1 0 -2.233744 -2.189654 0.664340 9 1 0 -2.163517 2.329901 0.731854 10 1 0 -3.652318 1.068738 -1.082629 11 6 0 2.957966 0.602577 -0.363262 12 6 0 1.820760 1.591118 -0.017665 13 6 0 0.672214 0.817038 0.481043 14 6 0 0.791302 -0.616433 1.022558 15 6 0 1.575691 -1.524117 0.080117 16 6 0 2.410994 -0.717443 -0.936305 17 1 0 3.650254 1.067947 -1.086792 18 1 0 2.166580 2.327389 0.734761 19 1 0 2.238330 -2.185989 0.666948 20 1 0 1.784064 -0.491721 -1.821332 21 1 0 -0.877663 -2.191394 -0.472812 22 1 0 -3.253433 -1.339887 -1.293994 23 1 0 -3.548886 0.392311 0.550607 24 1 0 -1.532775 2.177188 -0.915519 25 1 0 1.533729 2.179712 -0.912250 26 1 0 3.551054 0.390773 0.546377 27 1 0 3.248516 -1.339882 -1.299749 28 1 0 0.880247 -2.195265 -0.467901 29 1 0 1.198328 -0.673430 2.046265 30 1 0 -1.199568 -0.673237 2.044768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388258 0.7180761 0.6063225 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.561808213676 -1.355774652621 -1.766663142276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.975147830496 -2.879859419605 0.147722415463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.495088108894 -1.164744163588 1.930527235728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.268589888488 1.543981881533 0.907460843193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.438340346526 3.007040254751 -0.036035338314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.590301265713 1.139984864827 -0.681886742984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.384669518436 -0.931072400724 -3.444899286781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.221163608625 -4.137847106943 1.255421353712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.088454144037 4.402875045824 1.383003315597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.901881157547 2.019621189751 -2.045871728664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 5.589745243706 1.138705782735 -0.686465914078 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 3.440737243960 3.006777592269 -0.033382569143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.270299693721 1.543977153191 0.909039282346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 1.495344839035 -1.164889172192 1.932354182863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 2.977624636676 -2.880163541398 0.151398828289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 4.556119199981 -1.355771577934 -1.769359278468 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 6.897979778901 2.018127298184 -2.053738369599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 4.094242784820 4.398127836501 1.388497842826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 4.229830913547 -4.130919990780 1.260348805622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 3.371392943075 -0.929217138548 -3.441818526558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -1.658541812924 -4.141134930502 -0.893484904030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.148097688794 -2.532019020646 -2.445294015563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -6.706421756040 0.741359586917 1.040496798866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -2.896525557335 4.114288960418 -1.730080574786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 2.898328464545 4.119057868861 -1.723901774657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 6.710519795142 0.738454066580 1.032503836041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 6.138805214691 -2.532010854513 -2.456168723551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 1.663426028133 -4.148449727827 -0.884205403791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 2.264512314928 -1.272597486411 3.866880487188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -2.266854213756 -1.272233207947 3.864052052414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 420.3022818738 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futurePRODUCToptminPM6.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=921157. 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) = 0.108345189350E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=1.79D-01 Max=3.72D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.86D-02 Max=1.68D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.45D-03 Max=1.47D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.19D-03 Max=9.09D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.65D-04 Max=9.40D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.55D-05 Max=1.15D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 91 RMS=3.59D-06 Max=2.12D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=4.31D-07 Max=2.24D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=4.11D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=5.13D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 84.88 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 -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 Alpha occ. eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50210 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45148 -0.44117 Alpha occ. eigenvalues -- -0.43155 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38908 -0.37168 -0.32022 Alpha virt. eigenvalues -- 0.05941 0.13484 0.13614 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16093 0.16238 0.16443 0.16890 0.17898 Alpha virt. eigenvalues -- 0.17953 0.18372 0.19760 0.19955 0.20537 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23133 0.23157 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 1 1 C 1S 0.15797 0.29756 0.28975 0.17548 0.22141 2 1PX 0.03177 0.00817 -0.02757 0.04033 0.04408 3 1PY 0.01370 0.04310 0.05066 -0.08953 -0.10832 4 1PZ 0.04335 0.05400 0.02161 0.02936 0.02934 5 2 C 1S 0.21363 0.22283 0.09273 0.32855 0.33418 6 1PX 0.03746 -0.03650 -0.07905 0.00903 -0.03466 7 1PY 0.06617 0.06381 0.00946 -0.01128 0.00538 8 1PZ 0.01669 -0.01847 -0.06929 -0.00969 -0.01956 9 3 C 1S 0.37312 0.13386 -0.21252 0.12355 0.11124 10 1PX 0.07619 -0.08428 -0.11737 -0.03036 -0.07227 11 1PY 0.07291 0.00817 -0.06887 -0.14056 -0.07457 12 1PZ -0.06232 -0.04449 -0.02437 -0.03101 -0.03532 13 4 C 1S 0.37754 0.14378 -0.16351 -0.26957 -0.10436 14 1PX 0.08840 -0.12730 -0.15741 -0.02668 0.09785 15 1PY -0.10253 -0.00379 0.09887 -0.10798 -0.07777 16 1PZ 0.01792 -0.02213 -0.07509 0.03445 0.03034 17 5 C 1S 0.16020 0.27295 0.20466 -0.30998 -0.33542 18 1PX 0.03532 -0.02761 -0.08367 -0.04176 0.01647 19 1PY -0.06261 -0.07353 -0.03086 0.00450 -0.00467 20 1PZ 0.01309 -0.00479 -0.03754 -0.01424 -0.00490 21 6 C 1S 0.13881 0.31978 0.33564 -0.09722 -0.14189 22 1PX 0.04857 0.06534 0.03203 -0.03544 -0.03179 23 1PY -0.01754 -0.02225 -0.01940 -0.10059 -0.13293 24 1PZ 0.00729 0.00067 -0.01889 -0.02665 -0.03487 25 7 H 1S 0.06984 0.12271 0.12112 0.06837 0.08711 26 8 H 1S 0.07538 0.09090 0.04505 0.14774 0.15683 27 9 H 1S 0.05550 0.10322 0.08239 -0.13728 -0.15687 28 10 H 1S 0.04581 0.12365 0.14652 -0.04619 -0.07141 29 11 C 1S 0.13893 -0.31961 0.33572 -0.09722 0.14184 30 1PX -0.04861 0.06533 -0.03211 0.03531 -0.03164 31 1PY -0.01755 0.02223 -0.01938 -0.10056 0.13296 32 1PZ 0.00738 -0.00085 -0.01874 -0.02673 0.03500 33 12 C 1S 0.16026 -0.27279 0.20474 -0.30991 0.33554 34 1PX -0.03536 -0.02751 0.08360 0.04177 0.01639 35 1PY -0.06263 0.07351 -0.03091 0.00450 0.00466 36 1PZ 0.01299 0.00495 -0.03768 -0.01415 0.00485 37 13 C 1S 0.37755 -0.14365 -0.16345 -0.26951 0.10459 38 1PX -0.08842 -0.12726 0.15752 0.02669 0.09779 39 1PY -0.10253 0.00379 0.09885 -0.10795 0.07780 40 1PZ 0.01775 0.02214 -0.07499 0.03452 -0.03028 41 14 C 1S 0.37312 -0.13368 -0.21253 0.12354 -0.11124 42 1PX -0.07611 -0.08430 0.11736 0.03036 -0.07235 43 1PY 0.07290 -0.00811 -0.06889 -0.14052 0.07466 44 1PZ -0.06245 0.04445 -0.02430 -0.03095 0.03524 45 15 C 1S 0.21373 -0.22282 0.09281 0.32841 -0.33431 46 1PX -0.03751 -0.03636 0.07895 -0.00915 -0.03450 47 1PY 0.06621 -0.06380 0.00949 -0.01128 -0.00538 48 1PZ 0.01654 0.01863 -0.06939 -0.00973 0.01963 49 16 C 1S 0.15822 -0.29745 0.28972 0.17532 -0.22137 50 1PX -0.03169 0.00797 0.02773 -0.04021 0.04395 51 1PY 0.01372 -0.04306 0.05064 -0.08953 0.10831 52 1PZ 0.04349 -0.05408 0.02163 0.02951 -0.02954 53 17 H 1S 0.04586 -0.12358 0.14653 -0.04620 0.07139 54 18 H 1S 0.05553 -0.10318 0.08243 -0.13719 0.15690 55 19 H 1S 0.07543 -0.09097 0.04514 0.14758 -0.15685 56 20 H 1S 0.07003 -0.12266 0.12104 0.06826 -0.08703 57 21 H 1S 0.09628 0.07067 0.03406 0.17167 0.13146 58 22 H 1S 0.05304 0.11508 0.12625 0.08575 0.11090 59 23 H 1S 0.05904 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0.01821 -0.09765 11 1PY -0.02477 0.01301 -0.02284 0.01394 -0.07999 12 1PZ -0.01661 -0.13162 0.06288 -0.08177 0.11475 13 4 C 1S -0.00975 -0.08163 -0.00947 0.02195 0.20986 14 1PX 0.01727 -0.09251 0.01370 0.06451 0.32345 15 1PY -0.03905 -0.03351 0.00732 -0.07415 -0.12893 16 1PZ 0.02188 0.04072 -0.00488 0.04396 0.03917 17 5 C 1S 0.09561 0.03868 0.07189 0.13289 0.28295 18 1PX 0.06839 0.06944 -0.05419 0.05440 -0.02145 19 1PY 0.08689 0.06068 0.02905 0.05006 0.08471 20 1PZ -0.01558 -0.03063 0.04606 -0.04948 0.02770 21 6 C 1S 0.34519 0.27150 -0.14711 0.07002 -0.08679 22 1PX -0.20298 -0.13953 0.11164 -0.09608 0.00218 23 1PY -0.02743 -0.02303 -0.05366 0.00290 -0.07246 24 1PZ 0.03266 0.00949 -0.13173 0.10550 -0.03383 25 7 H 1S 0.11397 0.20964 0.39005 -0.29738 0.11652 26 8 H 1S 0.04159 -0.10108 0.07450 -0.15952 -0.02379 27 9 H 1S -0.06661 -0.01247 -0.09975 -0.06068 -0.22361 28 10 H 1S -0.27866 -0.22080 0.08034 -0.02269 0.05890 29 11 C 1S 0.34986 -0.26850 -0.13232 -0.09330 0.08681 30 1PX 0.20577 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1PX -0.09900 0.06641 0.04627 0.06463 -0.01954 51 1PY -0.02266 -0.01058 0.04218 0.00255 -0.04145 52 1PZ 0.05685 -0.10608 0.21010 0.23270 -0.06141 53 17 H 1S -0.28244 0.21843 0.07506 0.03544 -0.05890 54 18 H 1S -0.06672 0.01074 -0.10886 0.04265 0.22391 55 19 H 1S 0.04046 0.10057 0.04433 0.17016 0.02395 56 20 H 1S 0.11480 -0.20708 0.33309 0.36191 -0.11618 57 21 H 1S 0.05299 -0.03251 -0.04156 -0.09062 -0.18430 58 22 H 1S 0.17925 0.23628 0.23673 -0.14301 0.08472 59 23 H 1S -0.33181 -0.24379 0.21479 -0.14703 0.06977 60 24 H 1S -0.11059 -0.08054 -0.02175 -0.13917 -0.18169 61 25 H 1S -0.11163 0.07867 -0.04608 0.13325 0.18169 62 26 H 1S -0.33637 0.24094 0.18546 0.18087 -0.06984 63 27 H 1S 0.18108 -0.23292 0.20909 0.18285 -0.08485 64 28 H 1S 0.05201 0.03281 -0.05775 0.08179 0.18402 65 29 H 1S 0.02734 -0.18652 -0.08427 -0.17906 0.07225 66 30 H 1S 0.02673 0.18749 -0.11550 0.16157 -0.07244 66 V Eigenvalues -- 0.25561 1 1 C 1S 0.03211 2 1PX 0.06365 3 1PY -0.05938 4 1PZ 0.01011 5 2 C 1S -0.33600 6 1PX -0.07378 7 1PY 0.19407 8 1PZ 0.06290 9 3 C 1S -0.07457 10 1PX -0.04328 11 1PY -0.11501 12 1PZ -0.09098 13 4 C 1S 0.09825 14 1PX 0.14344 15 1PY -0.08130 16 1PZ 0.05823 17 5 C 1S 0.12843 18 1PX 0.01711 19 1PY 0.03910 20 1PZ 0.00175 21 6 C 1S 0.04737 22 1PX -0.05324 23 1PY -0.02337 24 1PZ -0.01839 25 7 H 1S -0.03674 26 8 H 1S 0.21185 27 9 H 1S -0.08657 28 10 H 1S -0.04788 29 11 C 1S -0.04730 30 1PX -0.05301 31 1PY 0.02342 32 1PZ 0.01880 33 12 C 1S -0.12849 34 1PX 0.01701 35 1PY -0.03921 36 1PZ -0.00200 37 13 C 1S -0.09827 38 1PX 0.14353 39 1PY 0.08133 40 1PZ -0.05803 41 14 C 1S 0.07439 42 1PX -0.04352 43 1PY 0.11507 44 1PZ 0.09059 45 15 C 1S 0.33578 46 1PX -0.07303 47 1PY -0.19454 48 1PZ -0.06178 49 16 C 1S -0.03130 50 1PX 0.06316 51 1PY 0.05942 52 1PZ -0.01092 53 17 H 1S 0.04791 54 18 H 1S 0.08673 55 19 H 1S -0.21204 56 20 H 1S 0.03559 57 21 H 1S 0.40578 58 22 H 1S -0.01022 59 23 H 1S -0.04358 60 24 H 1S -0.08932 61 25 H 1S 0.08932 62 26 H 1S 0.04337 63 27 H 1S 0.00991 64 28 H 1S 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0.85933 28 10 H 1S 0.87827 29 11 C 1S 1.08744 30 1PX 1.03094 31 1PY 1.00138 32 1PZ 1.12023 33 12 C 1S 1.07735 34 1PX 1.01016 35 1PY 1.04647 36 1PZ 1.12244 37 13 C 1S 1.10750 38 1PX 0.95970 39 1PY 0.96613 40 1PZ 1.01961 41 14 C 1S 1.10282 42 1PX 0.97389 43 1PY 0.98536 44 1PZ 1.05294 45 15 C 1S 1.08819 46 1PX 1.07371 47 1PY 1.04825 48 1PZ 1.05616 49 16 C 1S 1.08736 50 1PX 1.08549 51 1PY 1.01522 52 1PZ 1.05626 53 17 H 1S 0.87827 54 18 H 1S 0.85934 55 19 H 1S 0.87349 56 20 H 1S 0.86601 57 21 H 1S 0.86534 58 22 H 1S 0.87979 59 23 H 1S 0.86839 60 24 H 1S 0.86014 61 25 H 1S 0.86018 62 26 H 1S 0.86841 63 27 H 1S 0.87980 64 28 H 1S 0.86539 65 29 H 1S 0.87412 66 30 H 1S 0.87411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244311 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.266335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114983 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.052900 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 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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 0.860180 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868409 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879795 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874121 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874110 Mulliken charges: 1 1 C -0.244311 2 C -0.266335 3 C -0.114983 4 C -0.052900 5 C -0.256441 6 C -0.240000 7 H 0.133899 8 H 0.126476 9 H 0.140667 10 H 0.121727 11 C -0.240001 12 C -0.256436 13 C -0.052938 14 C -0.115008 15 C -0.266311 16 C -0.244331 17 H 0.121731 18 H 0.140664 19 H 0.126508 20 H 0.133992 21 H 0.134657 22 H 0.120214 23 H 0.131613 24 H 0.139855 25 H 0.139820 26 H 0.131591 27 H 0.120205 28 H 0.134608 29 H 0.125879 30 H 0.125890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009802 2 C -0.005202 3 C 0.010908 4 C -0.052900 5 C 0.024081 6 C 0.013340 11 C 0.013321 12 C 0.024048 13 C -0.052938 14 C 0.010870 15 C -0.005196 16 C 0.009866 APT charges: 1 1 C -0.217446 2 C -0.266705 3 C -0.080799 4 C 0.026619 5 C -0.299823 6 C -0.214438 7 H 0.116546 8 H 0.114449 9 H 0.135591 10 H 0.112367 11 C -0.214494 12 C -0.299822 13 C 0.026509 14 C -0.080796 15 C -0.266708 16 C -0.217441 17 H 0.112349 18 H 0.135622 19 H 0.114495 20 H 0.116590 21 H 0.122401 22 H 0.110197 23 H 0.122728 24 H 0.124488 25 H 0.124493 26 H 0.122707 27 H 0.110177 28 H 0.122357 29 H 0.093876 30 H 0.093885 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009297 2 C -0.029855 3 C 0.013085 4 C 0.026619 5 C -0.039745 6 C 0.020658 11 C 0.020562 12 C -0.039707 13 C 0.026509 14 C 0.013079 15 C -0.029856 16 C 0.009327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.1252 Z= -0.5661 Tot= 0.5797 N-N= 4.203022818738D+02 E-N=-7.566888573096D+02 KE=-4.371305179424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117052 -1.182819 2 O -1.053348 -1.123381 3 O -1.004073 -1.062734 4 O -0.967173 -1.037426 5 O -0.929957 -0.999446 6 O -0.857179 -0.921034 7 O -0.818589 -0.875711 8 O -0.805943 -0.859799 9 O -0.741849 -0.805886 10 O -0.694420 -0.755246 11 O -0.670831 -0.741994 12 O -0.617032 -0.662614 13 O -0.600252 -0.628438 14 O -0.586697 -0.638730 15 O -0.564944 -0.617595 16 O -0.559916 -0.593186 17 O -0.523390 -0.568007 18 O -0.513211 -0.556701 19 O -0.507004 -0.554293 20 O -0.502096 -0.535533 21 O -0.468322 -0.510023 22 O -0.468213 -0.517802 23 O -0.461340 -0.511496 24 O -0.451477 -0.480292 25 O -0.441173 -0.477605 26 O -0.431549 -0.500718 27 O -0.431336 -0.476472 28 O -0.418392 -0.474483 29 O -0.401636 -0.465759 30 O -0.401127 -0.456615 31 O -0.389075 -0.440845 32 O -0.371676 -0.419005 33 O -0.320221 -0.404837 34 V 0.059406 -0.305488 35 V 0.134836 -0.247130 36 V 0.136140 -0.244745 37 V 0.150135 -0.220670 38 V 0.157121 -0.223380 39 V 0.160926 -0.210426 40 V 0.162379 -0.228683 41 V 0.164433 -0.232373 42 V 0.168903 -0.222461 43 V 0.178976 -0.220540 44 V 0.179525 -0.231592 45 V 0.183716 -0.245398 46 V 0.197597 -0.237548 47 V 0.199550 -0.249088 48 V 0.205375 -0.271948 49 V 0.211852 -0.256684 50 V 0.212767 -0.263463 51 V 0.216118 -0.259246 52 V 0.224264 -0.262628 53 V 0.225654 -0.251104 54 V 0.226591 -0.250207 55 V 0.231326 -0.271875 56 V 0.231572 -0.248486 57 V 0.232096 -0.253611 58 V 0.238749 -0.280656 59 V 0.239962 -0.273245 60 V 0.240532 -0.265694 61 V 0.242477 -0.269858 62 V 0.242923 -0.272468 63 V 0.245589 -0.265743 64 V 0.245761 -0.263490 65 V 0.252184 -0.230245 66 V 0.255608 -0.256006 Total kinetic energy from orbitals=-4.371305179424D+01 Exact polarizability: 113.473 -0.003 76.455 0.019 -2.675 64.699 Approx polarizability: 73.347 -0.002 53.679 0.016 -2.549 47.421 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6611 -2.1096 -1.4950 -0.0154 0.1548 0.2524 Low frequencies --- 43.1530 76.1877 93.9141 Diagonal vibrational polarizability: 6.1764318 4.5531030 8.4277169 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 -- 43.1529 76.1876 93.9141 Red. masses -- 2.5588 2.0668 2.6309 Frc consts -- 0.0028 0.0071 0.0137 IR Inten -- 0.0488 0.0056 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.08 0.10 0.02 -0.03 -0.02 -0.09 0.07 2 6 0.01 0.00 0.05 -0.05 0.01 0.08 -0.08 -0.03 0.16 3 6 0.00 0.00 0.06 0.01 0.00 0.05 0.00 0.02 0.04 4 6 0.00 0.00 0.07 -0.03 0.00 0.05 0.02 0.00 -0.03 5 6 0.01 0.00 0.04 -0.05 0.01 0.12 0.05 -0.02 -0.13 6 6 0.07 -0.01 -0.13 0.01 0.00 -0.06 0.03 -0.01 -0.07 7 1 0.31 0.02 0.03 0.24 0.06 0.08 0.02 -0.20 0.06 8 1 -0.10 0.10 0.03 -0.16 0.14 0.10 -0.14 0.11 0.26 9 1 -0.07 -0.07 0.08 -0.12 -0.12 0.22 0.05 0.06 -0.21 10 1 0.17 0.00 -0.23 0.10 0.01 -0.14 0.06 -0.05 -0.13 11 6 -0.07 -0.01 -0.13 0.01 0.00 0.06 0.03 0.01 0.07 12 6 -0.01 0.00 0.04 -0.05 -0.01 -0.12 0.05 0.02 0.13 13 6 0.00 0.00 0.07 -0.03 0.00 -0.05 0.02 0.00 0.03 14 6 0.00 0.00 0.06 0.01 0.00 -0.05 0.00 -0.02 -0.04 15 6 -0.01 0.00 0.05 -0.05 -0.01 -0.08 -0.08 0.03 -0.16 16 6 -0.17 0.01 -0.08 0.10 -0.02 0.03 -0.02 0.09 -0.07 17 1 -0.17 0.00 -0.23 0.10 -0.01 0.14 0.06 0.05 0.13 18 1 0.07 -0.07 0.08 -0.12 0.12 -0.22 0.05 -0.06 0.21 19 1 0.10 0.10 0.03 -0.16 -0.14 -0.10 -0.14 -0.11 -0.26 20 1 -0.31 0.02 0.03 0.24 -0.06 -0.08 0.02 0.20 -0.06 21 1 0.00 -0.09 0.16 -0.09 -0.12 0.18 -0.15 -0.16 0.24 22 1 0.23 0.01 -0.22 0.16 0.03 -0.17 -0.04 -0.08 0.10 23 1 -0.05 -0.03 -0.22 -0.11 -0.04 -0.14 -0.01 0.10 -0.06 24 1 0.07 0.09 0.12 -0.05 0.16 0.21 0.10 -0.12 -0.18 25 1 -0.07 0.09 0.12 -0.05 -0.16 -0.22 0.10 0.12 0.18 26 1 0.05 -0.03 -0.22 -0.11 0.04 0.15 -0.01 -0.10 0.06 27 1 -0.23 0.01 -0.22 0.17 -0.03 0.17 -0.04 0.08 -0.10 28 1 0.00 -0.09 0.15 -0.09 0.12 -0.18 -0.15 0.16 -0.24 29 1 0.00 -0.01 0.06 0.07 0.01 -0.07 0.07 -0.10 -0.07 30 1 0.00 -0.01 0.06 0.07 -0.01 0.07 0.07 0.10 0.07 4 5 6 A A A Frequencies -- 194.0273 215.2130 238.8281 Red. masses -- 2.7241 2.1813 1.6368 Frc consts -- 0.0604 0.0595 0.0550 IR Inten -- 0.3965 4.4402 0.6859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.04 0.05 0.01 -0.01 -0.08 -0.05 0.05 2 6 -0.11 -0.02 0.03 0.10 0.01 -0.05 0.04 0.00 -0.01 3 6 -0.01 -0.09 0.01 0.00 -0.02 0.06 0.02 0.00 0.00 4 6 0.00 -0.08 0.05 0.00 0.00 0.10 0.01 -0.01 0.01 5 6 0.11 0.01 -0.03 0.09 0.00 -0.09 0.00 0.00 0.06 6 6 0.03 0.13 -0.08 0.07 0.00 0.03 0.01 0.05 -0.10 7 1 -0.12 -0.11 -0.02 0.01 0.03 -0.03 -0.20 -0.19 -0.07 8 1 -0.15 0.04 0.05 0.15 -0.12 -0.14 0.14 -0.09 -0.01 9 1 0.14 0.07 -0.07 0.11 0.19 -0.28 -0.04 -0.11 0.16 10 1 0.16 0.17 -0.18 -0.02 -0.02 0.11 0.18 0.07 -0.25 11 6 -0.03 0.13 -0.08 -0.07 0.00 0.04 0.01 -0.05 0.10 12 6 -0.11 0.01 -0.03 -0.09 0.00 -0.10 0.00 0.00 -0.06 13 6 0.00 -0.08 0.05 0.00 0.00 0.10 0.01 0.01 -0.01 14 6 0.01 -0.09 0.01 0.00 -0.02 0.06 0.02 0.01 0.00 15 6 0.11 -0.02 0.03 -0.10 0.01 -0.05 0.04 0.00 0.01 16 6 0.10 0.02 0.04 -0.05 0.01 -0.01 -0.07 0.05 -0.04 17 1 -0.16 0.17 -0.18 0.02 -0.02 0.11 0.18 -0.07 0.24 18 1 -0.14 0.07 -0.07 -0.11 0.20 -0.28 -0.04 0.10 -0.14 19 1 0.15 0.04 0.05 -0.15 -0.12 -0.14 0.13 0.09 0.01 20 1 0.12 -0.11 -0.02 -0.01 0.03 -0.03 -0.19 0.18 0.07 21 1 -0.18 -0.07 0.02 0.18 0.13 -0.11 0.08 0.08 -0.08 22 1 -0.18 0.07 0.13 0.04 0.01 0.02 -0.16 -0.07 0.25 23 1 -0.09 0.26 -0.13 0.17 0.00 0.10 -0.18 0.15 -0.20 24 1 0.23 -0.04 -0.02 0.20 -0.21 -0.21 0.01 0.14 0.15 25 1 -0.23 -0.04 -0.02 -0.20 -0.22 -0.21 0.02 -0.13 -0.15 26 1 0.08 0.26 -0.13 -0.17 -0.01 0.11 -0.17 -0.15 0.19 27 1 0.18 0.07 0.13 -0.04 0.01 0.02 -0.15 0.06 -0.24 28 1 0.18 -0.07 0.02 -0.18 0.13 -0.11 0.07 -0.08 0.08 29 1 -0.03 -0.11 0.03 0.04 -0.09 0.03 0.02 0.02 0.00 30 1 0.03 -0.11 0.03 -0.04 -0.09 0.03 0.02 -0.02 0.00 7 8 9 A A A Frequencies -- 248.7834 377.4553 391.7954 Red. masses -- 1.6894 2.8193 4.0723 Frc consts -- 0.0616 0.2367 0.3683 IR Inten -- 0.5885 4.7220 2.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.03 0.05 0.04 0.06 -0.10 -0.01 -0.11 2 6 0.10 0.01 -0.04 0.10 0.05 0.02 -0.09 0.12 -0.02 3 6 0.00 0.03 0.02 0.02 0.00 0.11 -0.01 0.03 0.04 4 6 0.00 0.03 0.03 -0.12 0.04 0.14 -0.01 0.08 0.20 5 6 -0.02 0.00 0.05 -0.05 0.05 -0.07 -0.08 -0.12 -0.02 6 6 0.01 0.01 -0.08 -0.04 0.05 -0.03 -0.13 -0.07 -0.05 7 1 -0.18 -0.16 -0.09 0.04 0.06 0.06 -0.11 0.01 -0.11 8 1 0.23 -0.16 -0.08 0.16 -0.09 -0.07 -0.14 0.19 0.01 9 1 -0.09 -0.08 0.10 -0.08 0.24 -0.28 -0.18 0.03 -0.21 10 1 0.13 0.02 -0.20 -0.02 -0.02 -0.09 -0.13 0.00 -0.01 11 6 -0.01 0.01 -0.09 -0.04 -0.05 0.03 0.13 -0.07 -0.05 12 6 0.02 0.00 0.05 -0.04 -0.05 0.07 0.08 -0.11 -0.02 13 6 0.00 0.03 0.03 -0.12 -0.04 -0.14 0.02 0.08 0.21 14 6 0.00 0.03 0.02 0.02 0.00 -0.11 0.01 0.03 0.04 15 6 -0.10 0.01 -0.04 0.10 -0.05 -0.02 0.08 0.12 -0.02 16 6 0.05 -0.06 0.03 0.05 -0.04 -0.06 0.10 -0.01 -0.11 17 1 -0.14 0.02 -0.21 -0.02 0.02 0.09 0.13 0.00 -0.01 18 1 0.09 -0.09 0.11 -0.07 -0.24 0.28 0.18 0.03 -0.22 19 1 -0.23 -0.16 -0.08 0.17 0.10 0.07 0.14 0.19 0.01 20 1 0.19 -0.17 -0.09 0.04 -0.06 -0.06 0.11 0.01 -0.11 21 1 0.20 0.17 -0.12 0.18 0.18 -0.04 -0.11 0.05 0.04 22 1 -0.10 -0.10 0.22 0.09 -0.01 0.06 -0.05 -0.08 -0.10 23 1 -0.13 0.08 -0.15 -0.08 0.09 -0.04 -0.13 -0.12 -0.06 24 1 -0.02 0.10 0.11 0.12 -0.17 -0.17 0.02 -0.29 -0.11 25 1 0.01 0.10 0.12 0.12 0.17 0.17 -0.02 -0.29 -0.12 26 1 0.14 0.08 -0.16 -0.07 -0.10 0.04 0.13 -0.12 -0.06 27 1 0.11 -0.10 0.23 0.09 0.01 -0.06 0.05 -0.08 -0.10 28 1 -0.20 0.17 -0.12 0.18 -0.18 0.05 0.10 0.06 0.04 29 1 0.03 0.00 0.01 0.12 0.12 -0.13 -0.03 -0.11 0.05 30 1 -0.03 0.00 0.01 0.12 -0.13 0.14 0.03 -0.11 0.05 10 11 12 A A A Frequencies -- 442.6301 443.6040 486.2217 Red. masses -- 3.5170 3.6994 3.2365 Frc consts -- 0.4060 0.4289 0.4508 IR Inten -- 2.0523 0.0364 0.1224 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.03 -0.06 0.08 -0.04 -0.06 -0.05 -0.11 2 6 0.05 0.07 0.01 -0.02 0.11 -0.02 -0.08 0.01 -0.04 3 6 -0.02 -0.03 0.15 0.20 -0.06 0.00 -0.02 -0.06 0.05 4 6 0.00 -0.14 -0.11 0.05 -0.08 -0.01 0.00 -0.01 0.21 5 6 -0.02 -0.10 -0.04 -0.01 -0.15 -0.02 0.07 -0.05 0.06 6 6 -0.15 0.05 -0.02 -0.14 0.02 -0.04 0.10 -0.05 0.00 7 1 0.10 0.24 0.11 -0.04 0.15 -0.02 -0.17 -0.17 -0.20 8 1 0.09 -0.09 -0.14 -0.10 0.25 0.06 -0.15 0.08 -0.04 9 1 0.12 -0.10 0.04 0.07 -0.09 -0.05 -0.02 0.07 -0.10 10 1 -0.06 0.07 -0.09 -0.07 0.10 -0.06 0.04 0.05 0.12 11 6 0.15 0.05 -0.02 -0.14 -0.02 0.04 0.10 0.05 0.00 12 6 0.02 -0.10 -0.04 -0.01 0.15 0.02 0.07 0.05 -0.06 13 6 0.00 -0.14 -0.11 0.05 0.08 0.01 0.00 0.01 -0.21 14 6 0.02 -0.03 0.15 0.20 0.06 0.00 -0.02 0.06 -0.06 15 6 -0.05 0.07 0.01 -0.02 -0.11 0.02 -0.07 -0.02 0.04 16 6 -0.02 0.11 0.03 -0.06 -0.08 0.04 -0.06 0.05 0.11 17 1 0.06 0.07 -0.09 -0.07 -0.10 0.06 0.04 -0.05 -0.12 18 1 -0.12 -0.10 0.03 0.07 0.09 0.05 -0.02 -0.07 0.10 19 1 -0.09 -0.09 -0.14 -0.10 -0.25 -0.06 -0.15 -0.08 0.04 20 1 -0.10 0.24 0.11 -0.04 -0.15 0.02 -0.17 0.17 0.20 21 1 0.14 0.24 -0.09 -0.16 -0.01 -0.04 -0.09 -0.05 0.02 22 1 0.14 0.03 -0.12 0.02 0.00 -0.09 -0.16 -0.02 0.04 23 1 -0.24 0.09 -0.08 -0.21 0.03 -0.09 0.18 -0.13 0.05 24 1 -0.05 -0.09 -0.04 0.02 -0.22 -0.07 0.23 -0.17 0.01 25 1 0.05 -0.09 -0.04 0.02 0.22 0.07 0.23 0.17 -0.01 26 1 0.24 0.09 -0.08 -0.21 -0.03 0.09 0.18 0.13 -0.05 27 1 -0.14 0.03 -0.12 0.02 0.00 0.09 -0.16 0.02 -0.04 28 1 -0.14 0.24 -0.09 -0.16 0.01 0.04 -0.09 0.05 -0.02 29 1 0.08 0.05 0.12 0.28 0.15 -0.03 0.04 0.26 -0.06 30 1 -0.08 0.04 0.12 0.28 -0.15 0.03 0.04 -0.26 0.06 13 14 15 A A A Frequencies -- 492.4341 550.4329 610.5321 Red. masses -- 3.6227 2.3292 2.2647 Frc consts -- 0.5176 0.4158 0.4974 IR Inten -- 0.1259 14.3461 11.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.08 0.04 0.02 0.11 0.00 -0.01 -0.04 2 6 0.04 0.20 0.03 0.03 -0.10 0.00 0.02 0.01 -0.01 3 6 -0.01 0.18 0.05 0.03 -0.03 -0.10 0.13 -0.03 -0.06 4 6 0.08 0.13 0.00 -0.01 0.07 0.06 -0.09 0.02 -0.04 5 6 -0.04 -0.02 0.00 -0.06 0.01 -0.02 -0.06 0.13 -0.03 6 6 -0.02 -0.08 -0.02 -0.09 0.03 -0.01 0.04 0.01 -0.01 7 1 -0.14 -0.09 -0.16 0.18 0.16 0.23 -0.14 -0.14 -0.15 8 1 0.08 0.17 0.05 0.08 -0.13 0.03 -0.10 0.23 0.12 9 1 -0.13 -0.10 0.04 -0.06 0.15 -0.17 -0.12 0.06 0.01 10 1 -0.10 -0.06 0.08 0.07 -0.03 -0.21 -0.13 -0.07 0.12 11 6 -0.02 0.08 0.02 0.09 0.03 -0.01 0.04 -0.01 0.01 12 6 -0.04 0.02 0.00 0.06 0.01 -0.02 -0.06 -0.13 0.03 13 6 0.08 -0.13 0.00 0.01 0.07 0.06 -0.09 -0.02 0.04 14 6 -0.01 -0.18 -0.05 -0.03 -0.03 -0.10 0.13 0.03 0.06 15 6 0.04 -0.20 -0.03 -0.02 -0.10 0.00 0.02 -0.01 0.01 16 6 -0.03 0.03 0.08 -0.04 0.02 0.11 0.00 0.01 0.04 17 1 -0.10 0.06 -0.08 -0.07 -0.03 -0.21 -0.13 0.07 -0.11 18 1 -0.13 0.10 -0.04 0.06 0.15 -0.17 -0.12 -0.06 -0.01 19 1 0.08 -0.17 -0.05 -0.08 -0.13 0.03 -0.10 -0.23 -0.12 20 1 -0.14 0.09 0.16 -0.18 0.16 0.23 -0.14 0.14 0.15 21 1 0.13 0.22 0.10 -0.02 -0.09 -0.08 -0.14 -0.19 0.06 22 1 -0.02 -0.14 0.08 0.13 0.03 -0.09 -0.10 -0.02 0.17 23 1 0.06 -0.17 0.02 -0.27 0.16 -0.11 0.22 -0.07 0.09 24 1 -0.15 0.05 0.01 0.00 -0.15 -0.11 -0.07 0.21 0.03 25 1 -0.15 -0.05 -0.01 0.00 -0.15 -0.11 -0.07 -0.21 -0.03 26 1 0.07 0.17 -0.02 0.27 0.16 -0.11 0.21 0.07 -0.09 27 1 -0.02 0.14 -0.08 -0.13 0.03 -0.09 -0.10 0.02 -0.17 28 1 0.13 -0.22 -0.10 0.02 -0.09 -0.08 -0.14 0.19 -0.06 29 1 -0.01 -0.28 -0.06 -0.05 -0.07 -0.08 0.18 0.10 0.03 30 1 -0.01 0.28 0.06 0.05 -0.07 -0.08 0.18 -0.10 -0.03 16 17 18 A A A Frequencies -- 702.3201 761.1325 800.7949 Red. masses -- 2.5075 1.6517 1.8784 Frc consts -- 0.7287 0.5638 0.7097 IR Inten -- 0.0648 0.5156 26.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 0.03 0.01 -0.03 -0.04 -0.02 2 6 -0.01 0.05 0.05 0.09 0.06 -0.02 -0.04 0.02 0.00 3 6 -0.04 -0.05 0.15 0.07 -0.01 -0.04 -0.05 0.09 -0.04 4 6 -0.05 -0.14 -0.10 0.01 -0.02 -0.02 0.02 -0.01 -0.03 5 6 0.03 -0.02 -0.04 0.01 -0.05 0.03 0.07 -0.06 0.07 6 6 0.04 0.02 -0.03 0.00 0.00 0.03 0.05 -0.04 0.07 7 1 -0.03 -0.07 -0.07 -0.18 -0.04 -0.15 0.09 0.07 0.08 8 1 0.03 -0.13 -0.13 -0.11 0.35 0.13 0.07 -0.07 0.00 9 1 0.09 -0.19 0.18 0.10 0.05 -0.04 0.17 0.10 -0.05 10 1 -0.15 0.01 0.16 0.11 0.03 -0.07 0.33 0.11 -0.14 11 6 0.04 -0.02 0.03 0.00 0.00 0.03 -0.05 -0.04 0.07 12 6 0.03 0.02 0.04 -0.01 -0.05 0.03 -0.07 -0.06 0.07 13 6 -0.05 0.14 0.10 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 14 6 -0.04 0.05 -0.15 -0.07 -0.01 -0.04 0.05 0.09 -0.04 15 6 -0.01 -0.05 -0.05 -0.09 0.06 -0.02 0.04 0.02 0.00 16 6 0.00 -0.02 0.03 -0.06 0.03 0.01 0.03 -0.04 -0.02 17 1 -0.15 -0.01 -0.16 -0.11 0.03 -0.07 -0.33 0.11 -0.14 18 1 0.09 0.19 -0.18 -0.10 0.05 -0.04 -0.18 0.10 -0.05 19 1 0.03 0.13 0.13 0.11 0.35 0.13 -0.07 -0.07 0.00 20 1 -0.03 0.07 0.07 0.18 -0.04 -0.15 -0.09 0.07 0.08 21 1 0.14 0.23 -0.01 -0.12 -0.24 0.12 0.07 0.13 -0.01 22 1 -0.03 0.01 0.06 -0.02 -0.06 0.29 0.03 0.02 -0.22 23 1 0.24 -0.08 0.11 -0.14 0.02 -0.06 -0.22 0.06 -0.11 24 1 0.00 0.21 0.11 0.01 -0.17 -0.06 0.07 -0.24 -0.07 25 1 0.00 -0.20 -0.11 -0.02 -0.17 -0.06 -0.07 -0.24 -0.07 26 1 0.24 0.08 -0.11 0.14 0.02 -0.06 0.22 0.06 -0.11 27 1 -0.03 -0.01 -0.06 0.02 -0.06 0.29 -0.03 0.02 -0.22 28 1 0.14 -0.23 0.01 0.12 -0.24 0.12 -0.07 0.13 -0.01 29 1 0.11 0.05 -0.19 -0.05 -0.03 -0.04 0.06 0.20 -0.05 30 1 0.11 -0.05 0.19 0.05 -0.03 -0.04 -0.06 0.20 -0.05 19 20 21 A A A Frequencies -- 813.1677 862.2564 877.1831 Red. masses -- 1.5593 2.0044 1.8937 Frc consts -- 0.6075 0.8780 0.8585 IR Inten -- 23.9761 11.9327 6.5931 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 0.03 0.00 -0.06 0.05 0.06 0.05 2 6 0.05 0.02 -0.02 -0.02 -0.07 -0.01 0.05 -0.04 -0.01 3 6 -0.05 0.01 0.01 -0.06 -0.02 0.08 -0.05 0.00 -0.02 4 6 -0.03 -0.06 -0.05 -0.02 -0.01 -0.04 0.03 0.03 0.08 5 6 -0.02 -0.02 0.05 -0.09 0.10 0.06 0.02 -0.07 -0.06 6 6 0.01 0.01 0.05 -0.01 0.01 0.02 -0.05 0.04 -0.05 7 1 -0.19 -0.09 -0.20 -0.11 -0.12 -0.16 -0.09 -0.01 -0.05 8 1 -0.15 0.21 0.00 -0.13 -0.06 -0.14 -0.09 0.11 0.03 9 1 0.13 0.14 -0.07 0.01 0.37 -0.20 -0.11 -0.29 0.13 10 1 0.13 0.02 -0.08 0.05 0.00 -0.06 -0.28 -0.04 0.14 11 6 0.01 -0.01 -0.05 0.01 0.01 0.02 -0.05 -0.04 0.05 12 6 -0.02 0.02 -0.05 0.09 0.10 0.06 0.01 0.07 0.06 13 6 -0.03 0.06 0.05 0.02 -0.01 -0.04 0.03 -0.03 -0.08 14 6 -0.05 -0.01 -0.01 0.06 -0.02 0.08 -0.05 0.00 0.02 15 6 0.05 -0.02 0.02 0.02 -0.07 -0.01 0.05 0.04 0.01 16 6 0.08 -0.03 0.01 -0.03 0.00 -0.06 0.05 -0.06 -0.05 17 1 0.13 -0.02 0.08 -0.05 0.00 -0.06 -0.28 0.04 -0.14 18 1 0.13 -0.14 0.07 -0.01 0.37 -0.20 -0.11 0.28 -0.12 19 1 -0.15 -0.21 0.00 0.13 -0.06 -0.14 -0.09 -0.11 -0.03 20 1 -0.19 0.09 0.20 0.11 -0.12 -0.16 -0.09 0.02 0.05 21 1 -0.01 -0.16 0.16 0.05 -0.07 0.09 -0.06 -0.20 0.08 22 1 -0.06 -0.01 0.31 -0.10 0.05 0.12 -0.01 0.00 0.25 23 1 -0.15 -0.02 -0.08 -0.12 -0.09 -0.09 0.17 0.01 0.10 24 1 0.00 -0.21 -0.09 -0.07 -0.21 -0.16 0.04 0.16 0.12 25 1 0.00 0.20 0.09 0.07 -0.21 -0.16 0.04 -0.16 -0.12 26 1 -0.15 0.02 0.08 0.12 -0.09 -0.09 0.17 -0.01 -0.10 27 1 -0.06 0.01 -0.32 0.10 0.05 0.12 -0.01 0.00 -0.25 28 1 -0.01 0.16 -0.16 -0.05 -0.07 0.08 -0.06 0.20 -0.08 29 1 -0.13 -0.07 0.01 0.15 0.07 0.03 -0.15 0.02 0.06 30 1 -0.13 0.07 -0.01 -0.15 0.07 0.03 -0.15 -0.02 -0.06 22 23 24 A A A Frequencies -- 926.6870 926.8327 930.2025 Red. masses -- 1.7609 2.1470 1.7498 Frc consts -- 0.8910 1.0867 0.8920 IR Inten -- 10.6159 16.2710 6.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.00 -0.02 -0.05 -0.05 -0.01 2 6 0.03 -0.08 0.05 0.06 -0.09 -0.03 0.04 -0.02 -0.08 3 6 0.01 0.04 -0.04 -0.08 0.08 0.00 -0.01 -0.01 0.08 4 6 0.01 -0.03 0.00 0.00 0.00 0.04 0.00 0.02 0.01 5 6 -0.01 -0.01 0.09 0.05 -0.05 -0.01 0.03 0.06 -0.06 6 6 -0.07 0.09 -0.08 -0.06 0.06 -0.02 -0.01 -0.03 0.06 7 1 0.06 -0.15 -0.03 -0.04 0.05 -0.02 -0.05 0.23 0.05 8 1 0.12 -0.12 0.07 -0.06 0.08 0.05 -0.14 0.20 0.01 9 1 0.09 0.17 -0.08 0.07 -0.14 0.11 0.02 -0.07 0.08 10 1 -0.28 0.20 0.25 -0.14 0.11 0.12 0.16 -0.09 -0.16 11 6 -0.03 -0.06 0.06 0.09 0.09 -0.05 0.01 -0.03 0.06 12 6 -0.03 -0.01 -0.08 -0.04 -0.05 0.04 -0.03 0.06 -0.06 13 6 0.00 0.02 0.01 0.00 -0.02 0.04 0.00 0.02 0.01 14 6 0.04 -0.01 0.03 0.07 0.10 -0.02 0.01 -0.01 0.08 15 6 0.00 0.03 -0.06 -0.07 -0.12 0.00 -0.04 -0.02 -0.08 16 6 0.00 0.01 0.04 0.01 0.00 -0.05 0.06 -0.05 -0.01 17 1 -0.19 -0.14 -0.18 0.27 0.20 0.23 -0.16 -0.09 -0.16 18 1 0.05 -0.21 0.11 -0.11 -0.04 0.06 -0.02 -0.07 0.09 19 1 0.13 0.14 -0.05 0.00 0.01 0.08 0.14 0.20 0.01 20 1 0.07 0.15 0.02 0.01 -0.03 -0.03 0.05 0.23 0.05 21 1 0.07 -0.03 0.06 0.00 -0.27 0.16 -0.08 -0.22 0.07 22 1 -0.03 0.00 0.01 -0.01 -0.01 0.02 0.06 -0.08 -0.20 23 1 0.17 -0.21 0.03 0.05 0.04 0.06 -0.15 0.23 0.00 24 1 0.20 -0.21 -0.01 0.11 0.04 0.08 -0.11 0.22 0.03 25 1 0.14 0.21 0.04 -0.20 -0.07 0.07 0.12 0.22 0.03 26 1 0.13 0.20 -0.01 -0.13 -0.07 0.07 0.15 0.23 0.00 27 1 -0.02 -0.01 0.00 0.02 0.00 0.02 -0.06 -0.08 -0.20 28 1 0.07 -0.08 0.02 -0.04 -0.25 0.18 0.08 -0.22 0.08 29 1 0.01 -0.16 0.02 0.28 0.34 -0.09 0.16 -0.07 0.00 30 1 -0.10 0.28 -0.05 -0.26 0.22 -0.08 -0.16 -0.07 0.00 25 26 27 A A A Frequencies -- 945.9090 951.1479 974.6559 Red. masses -- 2.2022 1.9278 2.4957 Frc consts -- 1.1609 1.0275 1.3969 IR Inten -- 0.3272 4.1769 1.5181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 -0.05 0.07 0.10 0.04 0.01 -0.01 -0.08 2 6 0.07 0.04 0.04 -0.10 0.00 0.03 0.01 -0.11 0.00 3 6 0.08 -0.03 -0.01 0.03 -0.03 -0.03 -0.01 -0.05 0.11 4 6 -0.01 -0.04 -0.02 0.03 0.05 -0.01 0.11 0.11 -0.03 5 6 0.02 0.09 0.08 -0.07 -0.05 0.00 0.00 0.06 -0.01 6 6 -0.06 0.03 -0.04 0.07 -0.03 -0.02 -0.09 0.02 0.01 7 1 0.11 0.05 0.10 -0.01 -0.21 -0.08 -0.12 -0.03 -0.14 8 1 0.16 0.08 0.19 0.02 -0.23 -0.14 -0.15 -0.11 -0.19 9 1 0.13 0.25 -0.07 -0.17 -0.02 -0.09 0.15 0.07 0.04 10 1 -0.13 0.10 0.11 0.03 -0.05 -0.02 -0.04 0.08 0.00 11 6 0.07 0.03 -0.04 0.07 0.03 0.02 -0.09 -0.02 -0.01 12 6 -0.02 0.09 0.08 -0.06 0.05 0.00 0.00 -0.06 0.01 13 6 0.01 -0.04 -0.02 0.03 -0.05 0.01 0.11 -0.11 0.03 14 6 -0.08 -0.03 -0.01 0.03 0.03 0.03 -0.01 0.05 -0.11 15 6 -0.07 0.04 0.03 -0.09 0.00 -0.03 0.00 0.11 0.00 16 6 0.07 -0.10 -0.05 0.06 -0.09 -0.04 0.01 0.01 0.08 17 1 0.13 0.10 0.11 0.03 0.04 0.01 -0.04 -0.08 0.00 18 1 -0.13 0.25 -0.07 -0.16 0.01 0.09 0.15 -0.07 -0.04 19 1 -0.16 0.08 0.20 0.03 0.23 0.13 -0.15 0.11 0.19 20 1 -0.11 0.06 0.11 -0.01 0.21 0.08 -0.12 0.03 0.14 21 1 0.02 -0.01 0.02 -0.04 0.21 -0.20 0.09 -0.11 0.13 22 1 0.16 -0.22 -0.27 -0.16 0.23 0.25 -0.05 -0.02 0.06 23 1 0.08 -0.05 0.03 0.01 -0.16 -0.06 -0.15 -0.05 -0.07 24 1 0.16 -0.08 0.00 -0.14 -0.11 -0.08 -0.29 0.03 -0.12 25 1 -0.16 -0.07 0.00 -0.14 0.11 0.08 -0.29 -0.03 0.12 26 1 -0.08 -0.05 0.03 0.01 0.16 0.06 -0.15 0.05 0.07 27 1 -0.16 -0.22 -0.28 -0.16 -0.22 -0.24 -0.05 0.02 -0.06 28 1 -0.02 -0.01 0.02 -0.04 -0.20 0.20 0.09 0.11 -0.13 29 1 -0.16 -0.08 0.04 0.08 0.00 0.01 0.23 0.20 -0.16 30 1 0.16 -0.08 0.04 0.07 0.00 -0.01 0.23 -0.20 0.16 28 29 30 A A A Frequencies -- 1020.8998 1036.6429 1049.8981 Red. masses -- 1.6658 1.6518 1.9792 Frc consts -- 1.0229 1.0459 1.2854 IR Inten -- 10.6006 1.7941 2.1137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 0.01 0.00 0.08 -0.05 0.03 -0.06 2 6 0.03 -0.02 -0.02 -0.02 0.06 -0.04 0.05 -0.08 0.02 3 6 0.09 -0.04 0.06 -0.06 0.01 -0.03 0.03 0.05 0.03 4 6 0.01 0.03 -0.03 -0.02 -0.08 0.00 -0.06 0.01 0.02 5 6 -0.03 -0.04 0.02 -0.01 0.04 0.04 -0.03 -0.07 -0.06 6 6 0.07 0.00 -0.03 0.01 -0.04 -0.03 0.06 0.04 0.06 7 1 0.09 0.01 0.09 -0.02 0.09 0.06 0.02 0.02 -0.01 8 1 0.09 0.06 0.15 -0.06 0.10 -0.01 0.06 0.00 0.09 9 1 -0.23 0.01 -0.12 -0.24 0.09 -0.14 -0.11 -0.17 0.03 10 1 0.05 0.12 0.06 -0.11 -0.30 -0.08 0.21 0.30 0.06 11 6 -0.07 0.00 -0.03 -0.01 -0.04 -0.03 0.06 -0.04 -0.06 12 6 0.03 -0.04 0.02 0.01 0.04 0.04 -0.03 0.07 0.06 13 6 -0.01 0.03 -0.03 0.02 -0.08 0.00 -0.06 -0.01 -0.02 14 6 -0.09 -0.04 0.06 0.06 0.01 -0.03 0.03 -0.05 -0.03 15 6 -0.03 -0.02 -0.02 0.02 0.06 -0.04 0.05 0.08 -0.02 16 6 0.06 0.03 0.01 -0.01 0.00 0.08 -0.05 -0.03 0.06 17 1 -0.05 0.12 0.06 0.11 -0.30 -0.08 0.21 -0.30 -0.06 18 1 0.23 0.01 -0.12 0.24 0.09 -0.14 -0.11 0.17 -0.03 19 1 -0.09 0.06 0.15 0.06 0.10 -0.01 0.06 0.00 -0.09 20 1 -0.09 0.01 0.09 0.02 0.09 0.06 0.02 -0.02 0.01 21 1 -0.23 -0.08 -0.22 -0.08 0.01 -0.05 0.06 -0.10 0.10 22 1 -0.08 0.16 -0.13 0.10 -0.12 0.04 -0.19 0.29 -0.14 23 1 0.07 -0.08 -0.02 0.12 0.09 0.09 -0.09 0.02 -0.05 24 1 0.02 -0.08 -0.02 0.32 -0.03 0.10 -0.11 0.05 0.00 25 1 -0.02 -0.08 -0.02 -0.32 -0.03 0.10 -0.11 -0.05 0.00 26 1 -0.07 -0.08 -0.02 -0.12 0.09 0.09 -0.09 -0.02 0.05 27 1 0.08 0.17 -0.13 -0.10 -0.12 0.04 -0.19 -0.29 0.14 28 1 0.23 -0.08 -0.23 0.07 0.01 -0.05 0.06 0.10 -0.10 29 1 0.26 0.28 -0.05 0.21 0.14 -0.09 0.06 -0.26 -0.05 30 1 -0.26 0.28 -0.05 -0.21 0.14 -0.09 0.06 0.26 0.05 31 32 33 A A A Frequencies -- 1082.7088 1086.6282 1095.9930 Red. masses -- 1.5371 1.5096 1.4914 Frc consts -- 1.0616 1.0502 1.0555 IR Inten -- 5.0460 2.5866 0.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 0.04 0.00 -0.02 0.03 0.01 -0.05 2 6 -0.03 0.03 0.03 -0.04 0.01 0.03 -0.05 -0.03 0.04 3 6 0.00 0.03 -0.08 0.05 -0.07 -0.01 0.05 -0.01 -0.03 4 6 -0.05 0.00 0.06 0.02 0.03 0.03 -0.02 -0.02 0.03 5 6 0.03 -0.01 -0.04 0.06 0.04 -0.01 0.04 0.03 -0.02 6 6 -0.03 0.02 0.03 -0.05 -0.03 0.00 -0.05 -0.03 0.05 7 1 0.06 -0.18 -0.04 -0.10 0.01 -0.10 -0.21 0.12 -0.17 8 1 0.13 -0.08 0.08 0.01 -0.09 -0.05 -0.08 -0.16 -0.18 9 1 0.47 -0.06 0.24 0.23 0.00 0.11 -0.09 -0.05 0.00 10 1 0.02 0.05 0.00 -0.02 -0.05 -0.03 0.04 -0.10 -0.09 11 6 -0.03 -0.02 -0.03 0.05 -0.03 0.00 -0.05 0.03 -0.05 12 6 0.03 0.01 0.04 -0.06 0.04 -0.01 0.04 -0.03 0.02 13 6 -0.05 0.00 -0.06 -0.02 0.03 0.03 -0.02 0.02 -0.03 14 6 0.00 -0.03 0.08 -0.05 -0.07 -0.01 0.05 0.01 0.03 15 6 -0.03 -0.03 -0.03 0.04 0.01 0.03 -0.05 0.03 -0.04 16 6 0.05 0.03 0.03 -0.04 0.00 -0.02 0.03 -0.01 0.05 17 1 0.02 -0.05 -0.01 0.02 -0.05 -0.03 0.04 0.10 0.09 18 1 0.47 0.06 -0.24 -0.23 0.00 0.11 -0.09 0.05 0.00 19 1 0.13 0.08 -0.08 -0.01 -0.09 -0.04 -0.08 0.16 0.18 20 1 0.06 0.18 0.04 0.10 0.01 -0.10 -0.21 -0.12 0.17 21 1 0.05 0.11 0.00 -0.09 0.10 -0.16 0.11 0.12 0.04 22 1 -0.01 -0.01 0.06 0.13 -0.23 0.12 0.07 -0.14 0.10 23 1 -0.08 -0.06 -0.04 -0.07 -0.05 -0.03 -0.10 0.12 0.02 24 1 -0.24 0.06 -0.07 -0.08 0.06 -0.02 0.22 0.13 0.12 25 1 -0.24 -0.06 0.07 0.08 0.06 -0.02 0.22 -0.13 -0.12 26 1 -0.08 0.06 0.04 0.07 -0.05 -0.03 -0.10 -0.12 -0.02 27 1 -0.01 0.01 -0.06 -0.13 -0.23 0.12 0.07 0.14 -0.10 28 1 0.05 -0.11 0.00 0.09 0.10 -0.16 0.11 -0.12 -0.04 29 1 0.01 0.14 0.07 0.25 0.41 -0.09 0.00 -0.36 0.02 30 1 0.01 -0.14 -0.07 -0.25 0.40 -0.09 0.00 0.37 -0.02 34 35 36 A A A Frequencies -- 1099.6855 1125.6410 1133.1422 Red. masses -- 1.2147 1.2015 1.2639 Frc consts -- 0.8655 0.8970 0.9562 IR Inten -- 10.1428 7.1977 3.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.01 -0.03 0.00 -0.02 0.02 0.00 2 6 -0.01 0.03 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.02 3 6 -0.03 0.03 0.01 0.02 0.05 -0.01 0.03 -0.03 0.07 4 6 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.04 5 6 -0.01 0.00 0.01 -0.04 -0.03 0.02 0.00 0.02 0.00 6 6 0.01 0.01 -0.04 0.00 0.03 0.00 0.01 -0.03 -0.03 7 1 0.16 -0.18 0.09 0.05 -0.08 0.01 -0.01 0.01 -0.01 8 1 0.09 0.07 0.13 -0.09 -0.01 -0.12 0.03 0.05 0.08 9 1 0.38 0.06 0.14 0.10 0.03 0.03 0.25 0.05 0.09 10 1 -0.10 -0.14 -0.02 -0.13 -0.37 -0.13 -0.07 -0.22 -0.08 11 6 -0.01 0.01 -0.04 0.00 -0.03 0.00 0.01 0.03 0.03 12 6 0.01 0.00 0.01 -0.04 0.03 -0.02 0.00 -0.02 0.00 13 6 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 -0.04 14 6 0.03 0.03 0.01 0.02 -0.05 0.01 0.03 0.03 -0.07 15 6 0.01 0.03 -0.05 -0.02 0.01 0.03 0.01 0.02 0.02 16 6 -0.01 -0.02 0.04 0.01 0.03 0.00 -0.02 -0.02 0.00 17 1 0.10 -0.14 -0.02 -0.13 0.37 0.13 -0.07 0.22 0.08 18 1 -0.38 0.06 0.14 0.10 -0.03 -0.03 0.25 -0.05 -0.09 19 1 -0.09 0.07 0.13 -0.09 0.01 0.12 0.03 -0.05 -0.08 20 1 -0.16 -0.18 0.09 0.05 0.09 -0.01 -0.01 -0.01 0.01 21 1 -0.16 -0.03 -0.14 0.17 0.00 0.19 -0.21 -0.05 -0.24 22 1 -0.06 0.10 -0.02 -0.15 0.24 -0.08 -0.03 0.06 -0.04 23 1 0.07 -0.08 -0.01 0.10 0.29 0.12 0.04 0.01 0.00 24 1 -0.25 -0.07 -0.11 0.04 -0.06 0.02 -0.20 -0.02 -0.08 25 1 0.25 -0.07 -0.11 0.04 0.06 -0.02 -0.20 0.02 0.08 26 1 -0.07 -0.08 -0.01 0.10 -0.29 -0.13 0.04 -0.01 0.00 27 1 0.06 0.10 -0.02 -0.15 -0.24 0.08 -0.03 -0.06 0.04 28 1 0.16 -0.03 -0.14 0.17 -0.01 -0.19 -0.21 0.05 0.24 29 1 0.14 -0.15 -0.05 0.12 0.00 -0.03 -0.19 -0.39 0.00 30 1 -0.14 -0.15 -0.05 0.12 0.00 0.03 -0.19 0.39 0.00 37 38 39 A A A Frequencies -- 1140.3547 1153.0029 1161.9106 Red. masses -- 1.3171 1.3975 1.3673 Frc consts -- 1.0091 1.0947 1.0876 IR Inten -- 5.6129 0.3120 0.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.02 -0.01 0.07 0.03 0.02 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.03 -0.02 3 6 -0.06 0.04 0.01 -0.01 -0.02 0.01 -0.03 0.07 0.02 4 6 -0.01 -0.03 0.00 0.02 0.05 -0.03 0.01 -0.02 -0.02 5 6 0.03 0.05 -0.02 0.01 -0.02 0.03 0.03 0.03 -0.01 6 6 -0.02 -0.05 0.00 0.03 0.00 -0.06 -0.05 -0.03 0.02 7 1 -0.04 0.05 -0.02 -0.03 0.15 0.09 -0.01 -0.07 -0.07 8 1 0.14 0.00 0.18 -0.26 0.01 -0.29 0.25 0.00 0.30 9 1 -0.12 -0.02 -0.04 0.03 0.02 -0.01 -0.04 -0.01 -0.01 10 1 0.10 0.27 0.09 0.01 0.26 0.14 -0.02 -0.15 -0.08 11 6 0.02 -0.05 0.00 -0.04 0.00 -0.06 -0.05 0.04 -0.02 12 6 -0.03 0.05 -0.02 -0.01 -0.02 0.03 0.03 -0.03 0.01 13 6 0.01 -0.03 0.00 -0.02 0.05 -0.03 0.01 0.02 0.02 14 6 0.06 0.04 0.01 0.01 -0.02 0.01 -0.03 -0.07 -0.02 15 6 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.03 0.02 16 6 -0.01 0.03 0.01 0.02 -0.01 0.07 0.03 -0.02 0.03 17 1 -0.10 0.27 0.09 -0.01 0.25 0.14 -0.02 0.15 0.08 18 1 0.12 -0.02 -0.04 -0.03 0.02 -0.01 -0.04 0.01 0.01 19 1 -0.13 0.00 0.18 0.26 0.01 -0.29 0.25 0.00 -0.29 20 1 0.04 0.05 -0.01 0.03 0.15 0.09 -0.01 0.07 0.06 21 1 -0.21 -0.04 -0.21 0.06 -0.03 0.10 -0.18 -0.06 -0.20 22 1 0.08 -0.12 0.10 0.20 -0.28 0.03 -0.13 0.18 0.03 23 1 -0.13 -0.35 -0.15 0.12 -0.11 -0.01 -0.12 -0.09 -0.05 24 1 0.05 0.08 0.02 -0.16 -0.10 -0.09 0.27 0.06 0.10 25 1 -0.05 0.08 0.02 0.16 -0.11 -0.10 0.27 -0.06 -0.10 26 1 0.13 -0.35 -0.15 -0.12 -0.11 -0.01 -0.12 0.10 0.05 27 1 -0.07 -0.12 0.10 -0.20 -0.28 0.03 -0.13 -0.18 -0.03 28 1 0.21 -0.04 -0.21 -0.06 -0.03 0.10 -0.18 0.06 0.19 29 1 -0.01 -0.19 0.01 0.05 -0.10 -0.02 0.18 0.13 -0.09 30 1 0.01 -0.19 0.01 -0.05 -0.10 -0.02 0.18 -0.13 0.09 40 41 42 A A A Frequencies -- 1166.9691 1173.5068 1184.6272 Red. masses -- 1.3853 1.2985 1.8318 Frc consts -- 1.1115 1.0535 1.5146 IR Inten -- 1.1800 1.2913 1.3749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.02 -0.02 -0.01 0.02 0.04 2 6 0.01 0.07 -0.01 -0.02 -0.04 0.01 -0.01 -0.03 -0.04 3 6 0.00 -0.05 -0.04 -0.02 0.05 -0.01 0.06 0.03 0.05 4 6 -0.01 -0.03 0.02 -0.01 0.01 -0.01 0.02 0.06 -0.04 5 6 -0.01 0.02 -0.04 -0.03 -0.04 0.02 0.09 0.02 0.03 6 6 -0.02 0.02 0.04 0.05 0.02 -0.02 -0.07 -0.08 -0.02 7 1 0.23 -0.28 0.12 -0.23 0.32 -0.10 0.08 -0.17 0.05 8 1 -0.06 0.06 -0.08 0.12 -0.06 0.13 -0.20 0.01 -0.23 9 1 -0.12 -0.03 -0.04 0.08 0.01 0.02 0.08 -0.02 0.05 10 1 0.06 0.22 0.09 0.00 -0.03 -0.02 -0.08 -0.13 -0.04 11 6 0.02 0.02 0.04 0.05 -0.02 0.02 0.07 -0.07 -0.02 12 6 0.01 0.02 -0.04 -0.03 0.04 -0.02 -0.09 0.02 0.03 13 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.02 0.06 -0.04 14 6 0.00 -0.05 -0.04 -0.02 -0.05 0.01 -0.06 0.02 0.04 15 6 -0.01 0.07 -0.01 -0.02 0.04 -0.01 0.01 -0.02 -0.04 16 6 -0.01 -0.05 0.02 0.00 -0.02 0.02 0.01 0.02 0.04 17 1 -0.06 0.22 0.09 0.00 0.04 0.02 0.08 -0.13 -0.04 18 1 0.12 -0.03 -0.04 0.08 -0.01 -0.02 -0.08 -0.02 0.05 19 1 0.06 0.06 -0.08 0.12 0.06 -0.14 0.20 0.01 -0.23 20 1 -0.23 -0.28 0.12 -0.22 -0.32 0.11 -0.08 -0.17 0.05 21 1 0.17 0.03 0.20 -0.10 -0.01 -0.12 0.01 -0.04 0.01 22 1 -0.08 0.12 -0.03 0.17 -0.25 0.05 -0.17 0.25 -0.03 23 1 -0.13 -0.18 -0.08 0.15 0.20 0.09 -0.07 -0.21 -0.06 24 1 0.00 0.11 0.03 -0.11 -0.10 -0.06 0.35 -0.02 0.09 25 1 0.00 0.11 0.03 -0.11 0.10 0.06 -0.35 -0.02 0.09 26 1 0.13 -0.18 -0.08 0.14 -0.20 -0.09 0.07 -0.20 -0.06 27 1 0.08 0.12 -0.03 0.17 0.25 -0.05 0.17 0.25 -0.03 28 1 -0.17 0.03 0.20 -0.10 0.01 0.12 -0.02 -0.03 0.02 29 1 0.26 0.05 -0.13 0.23 0.08 -0.08 -0.14 -0.05 0.07 30 1 -0.25 0.05 -0.13 0.23 -0.08 0.08 0.15 -0.04 0.07 43 44 45 A A A Frequencies -- 1192.1214 1198.8058 1218.1681 Red. masses -- 1.6457 2.0215 2.0033 Frc consts -- 1.3780 1.7117 1.7515 IR Inten -- 1.8271 0.4008 0.3570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.08 0.08 -0.08 -0.02 -0.07 0.10 -0.03 2 6 -0.01 -0.03 -0.05 -0.07 0.01 -0.04 0.05 -0.01 0.10 3 6 0.00 0.08 -0.02 0.03 0.02 0.05 -0.01 -0.02 -0.04 4 6 -0.04 -0.01 0.01 0.02 0.07 -0.06 0.01 -0.03 0.01 5 6 0.03 0.02 0.00 0.00 -0.05 0.01 0.03 0.04 0.01 6 6 0.01 -0.06 -0.06 -0.03 0.07 0.05 0.02 -0.08 -0.04 7 1 -0.06 0.16 0.07 0.05 -0.18 -0.06 -0.12 0.21 -0.04 8 1 -0.23 0.03 -0.22 0.08 -0.09 0.03 0.10 -0.01 0.13 9 1 0.22 -0.01 0.10 -0.11 -0.03 -0.04 0.01 0.02 0.01 10 1 0.00 0.05 0.03 0.01 0.11 0.05 -0.04 -0.23 -0.10 11 6 0.01 0.06 0.06 0.03 0.08 0.05 0.02 0.08 0.04 12 6 0.03 -0.02 0.00 0.00 -0.05 0.01 0.03 -0.04 -0.01 13 6 -0.04 0.01 -0.01 -0.02 0.07 -0.06 0.01 0.03 -0.01 14 6 0.00 -0.08 0.02 -0.03 0.02 0.05 -0.01 0.02 0.04 15 6 -0.01 0.03 0.05 0.07 0.01 -0.04 0.05 0.01 -0.10 16 6 -0.03 -0.03 -0.08 -0.09 -0.08 -0.02 -0.07 -0.10 0.03 17 1 0.00 -0.05 -0.03 -0.01 0.11 0.05 -0.04 0.23 0.10 18 1 0.22 0.01 -0.11 0.11 -0.03 -0.04 0.01 -0.02 -0.01 19 1 -0.23 -0.03 0.23 -0.08 -0.09 0.03 0.10 0.02 -0.14 20 1 -0.06 -0.15 -0.07 -0.05 -0.18 -0.06 -0.12 -0.21 0.04 21 1 0.07 -0.04 0.08 -0.16 0.02 -0.17 0.21 0.05 0.25 22 1 -0.01 0.02 0.00 0.11 -0.17 0.07 -0.12 0.18 -0.04 23 1 0.00 -0.36 -0.11 0.01 0.23 0.10 0.00 -0.04 -0.04 24 1 0.06 -0.03 -0.02 0.25 -0.01 0.10 -0.12 -0.04 -0.07 25 1 0.06 0.03 0.02 -0.25 -0.01 0.10 -0.11 0.04 0.07 26 1 0.00 0.36 0.11 -0.01 0.23 0.10 0.00 0.04 0.04 27 1 -0.01 -0.03 0.00 -0.11 -0.17 0.07 -0.12 -0.18 0.04 28 1 0.08 0.04 -0.08 0.16 0.02 -0.17 0.21 -0.05 -0.25 29 1 0.30 -0.10 -0.10 0.19 -0.31 -0.07 -0.21 0.26 0.12 30 1 0.30 0.10 0.10 -0.19 -0.31 -0.07 -0.20 -0.25 -0.12 46 47 48 A A A Frequencies -- 1241.1563 1246.7177 1251.6830 Red. masses -- 1.1279 1.6082 1.4436 Frc consts -- 1.0237 1.4728 1.3326 IR Inten -- 0.7437 4.7844 0.7098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.02 0.07 -0.04 0.02 -0.05 0.02 2 6 -0.02 -0.01 0.03 0.04 0.00 0.05 -0.05 0.01 -0.03 3 6 0.04 0.00 -0.01 -0.03 -0.01 -0.01 0.03 0.00 0.03 4 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 -0.01 0.01 5 6 0.00 0.00 0.01 0.08 0.03 0.04 -0.05 -0.02 -0.03 6 6 0.01 -0.02 -0.02 -0.04 -0.07 -0.02 0.03 0.07 0.01 7 1 -0.15 0.23 -0.05 0.15 -0.27 0.01 -0.19 0.33 -0.04 8 1 0.13 -0.06 0.12 0.00 -0.02 -0.02 0.14 -0.08 0.08 9 1 0.06 0.00 0.03 -0.23 -0.08 -0.01 0.09 0.12 -0.09 10 1 -0.02 -0.10 -0.04 -0.01 0.04 0.03 -0.02 -0.09 -0.04 11 6 -0.01 -0.02 -0.02 0.04 -0.07 -0.02 0.03 -0.07 -0.01 12 6 0.00 0.00 0.00 -0.08 0.03 0.04 -0.05 0.02 0.03 13 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.01 14 6 -0.04 0.00 -0.01 0.03 -0.01 -0.01 0.03 0.00 -0.03 15 6 0.02 -0.01 0.03 -0.04 0.00 0.05 -0.05 -0.01 0.03 16 6 0.01 0.03 0.00 0.02 0.07 -0.04 0.02 0.05 -0.02 17 1 0.02 -0.10 -0.04 0.01 0.05 0.03 -0.02 0.09 0.04 18 1 -0.06 0.00 0.03 0.23 -0.08 -0.01 0.10 -0.12 0.09 19 1 -0.13 -0.06 0.12 0.00 -0.02 -0.02 0.14 0.08 -0.08 20 1 0.15 0.23 -0.05 -0.15 -0.26 0.01 -0.19 -0.33 0.04 21 1 0.18 0.03 0.23 -0.02 -0.01 0.00 0.06 -0.04 0.16 22 1 -0.05 0.08 -0.01 0.00 -0.01 0.03 -0.04 0.06 -0.03 23 1 0.00 -0.11 -0.04 0.04 0.38 0.13 -0.04 -0.34 -0.13 24 1 0.07 -0.03 0.00 -0.22 -0.14 -0.15 0.06 0.16 0.12 25 1 -0.07 -0.03 0.00 0.22 -0.14 -0.15 0.07 -0.16 -0.12 26 1 0.00 -0.11 -0.04 -0.04 0.38 0.13 -0.04 0.34 0.13 27 1 0.05 0.08 -0.01 0.00 -0.01 0.03 -0.04 -0.06 0.03 28 1 -0.18 0.03 0.23 0.02 -0.01 0.00 0.06 0.04 -0.16 29 1 0.36 -0.30 -0.18 0.15 -0.18 -0.08 -0.19 0.04 0.07 30 1 -0.36 -0.30 -0.18 -0.15 -0.18 -0.08 -0.20 -0.04 -0.07 49 50 51 A A A Frequencies -- 1269.6465 1272.7031 1274.2457 Red. masses -- 1.2840 1.2127 1.3976 Frc consts -- 1.2195 1.1573 1.3371 IR Inten -- 0.0037 46.3210 6.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.03 -0.03 0.02 -0.03 0.00 -0.02 2 6 0.04 -0.01 0.04 -0.03 0.02 -0.04 0.03 0.00 0.04 3 6 -0.02 -0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.07 -0.03 5 6 -0.03 -0.06 0.00 0.01 0.06 0.00 -0.06 0.01 -0.02 6 6 0.01 -0.01 0.01 0.00 0.02 0.00 0.03 0.03 0.03 7 1 0.12 -0.05 0.07 -0.11 0.05 -0.06 0.01 0.01 0.01 8 1 -0.15 0.11 -0.04 0.13 -0.05 0.08 -0.10 0.05 -0.06 9 1 0.23 0.30 -0.22 -0.19 -0.31 0.26 0.17 -0.21 0.30 10 1 0.01 -0.06 -0.04 -0.03 0.02 0.03 -0.01 -0.11 -0.04 11 6 0.01 0.01 -0.01 0.00 0.02 0.00 0.03 -0.03 -0.03 12 6 -0.03 0.06 0.00 -0.01 0.06 0.00 -0.06 -0.01 0.02 13 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 14 6 -0.02 0.01 0.02 0.00 -0.01 0.01 -0.01 0.03 0.00 15 6 0.04 0.01 -0.04 0.03 0.02 -0.04 0.03 0.00 -0.04 16 6 -0.03 -0.02 0.02 -0.03 -0.03 0.02 -0.03 0.00 0.02 17 1 0.01 0.06 0.03 0.03 0.02 0.03 -0.01 0.11 0.04 18 1 0.23 -0.29 0.21 0.19 -0.32 0.26 0.17 0.21 -0.30 19 1 -0.15 -0.11 0.04 -0.13 -0.05 0.08 -0.10 -0.05 0.06 20 1 0.12 0.04 -0.07 0.12 0.05 -0.06 0.01 -0.01 -0.01 21 1 -0.01 0.09 -0.15 0.02 -0.06 0.09 -0.04 0.05 -0.11 22 1 0.00 -0.05 0.07 0.00 0.06 -0.09 0.02 -0.04 -0.03 23 1 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.05 -0.10 -0.05 24 1 0.06 0.34 0.27 0.02 -0.36 -0.25 0.43 -0.24 -0.04 25 1 0.06 -0.33 -0.27 -0.02 -0.36 -0.26 0.43 0.24 0.04 26 1 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.10 0.05 27 1 0.00 0.05 -0.07 0.00 0.06 -0.09 0.02 0.04 0.03 28 1 -0.01 -0.09 0.15 -0.02 -0.06 0.10 -0.04 -0.05 0.11 29 1 0.07 0.02 -0.02 -0.08 0.10 0.05 -0.06 0.06 0.02 30 1 0.07 -0.02 0.02 0.09 0.10 0.05 -0.06 -0.06 -0.02 52 53 54 A A A Frequencies -- 1279.2520 1282.2866 1282.4548 Red. masses -- 1.2996 1.1283 1.2855 Frc consts -- 1.2531 1.0931 1.2457 IR Inten -- 2.2697 13.4539 39.6508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.02 0.00 0.04 0.04 -0.02 0.04 2 6 0.03 -0.04 0.04 -0.01 -0.05 0.00 -0.04 -0.04 -0.04 3 6 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 0.01 0.01 4 6 -0.01 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 5 6 -0.06 0.02 -0.03 0.00 0.01 0.00 0.04 -0.01 0.02 6 6 0.05 0.01 0.02 0.02 0.00 0.00 -0.02 -0.01 -0.02 7 1 -0.01 -0.15 -0.03 -0.21 -0.14 -0.17 -0.19 -0.05 -0.14 8 1 -0.26 0.21 -0.02 -0.16 0.25 0.15 -0.06 0.23 0.22 9 1 0.09 -0.14 0.20 -0.03 0.01 -0.03 -0.08 0.09 -0.14 10 1 -0.09 -0.05 0.09 -0.17 0.01 0.18 -0.07 0.09 0.11 11 6 -0.05 0.01 0.02 0.03 -0.01 0.00 0.01 -0.01 -0.02 12 6 0.06 0.02 -0.03 -0.01 -0.01 0.00 -0.04 -0.01 0.02 13 6 0.01 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 14 6 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.01 0.01 15 6 -0.03 -0.04 0.05 -0.01 0.05 0.00 0.04 -0.05 -0.04 16 6 0.03 0.02 -0.01 0.02 0.00 -0.03 -0.04 -0.02 0.05 17 1 0.09 -0.05 0.09 -0.16 0.00 -0.17 0.09 0.09 0.13 18 1 -0.09 -0.14 0.20 -0.02 0.00 0.01 0.09 0.09 -0.14 19 1 0.25 0.21 -0.02 -0.15 -0.23 -0.12 0.08 0.27 0.24 20 1 0.00 -0.15 -0.03 -0.18 0.13 0.15 0.21 -0.07 -0.16 21 1 0.06 0.22 -0.22 0.17 0.27 -0.15 0.22 0.24 -0.06 22 1 0.11 -0.10 -0.10 0.11 0.02 -0.26 0.03 0.10 -0.18 23 1 -0.16 0.03 -0.10 -0.19 0.08 -0.12 -0.04 0.08 -0.01 24 1 0.23 -0.15 -0.04 -0.04 0.02 0.00 -0.20 0.10 0.02 25 1 -0.23 -0.15 -0.04 -0.02 -0.01 0.01 0.20 0.10 0.01 26 1 0.16 0.03 -0.10 -0.19 -0.07 0.12 0.06 0.09 -0.03 27 1 -0.11 -0.10 -0.10 0.11 -0.01 0.23 -0.04 0.10 -0.20 28 1 -0.06 0.22 -0.22 0.15 -0.25 0.14 -0.24 0.27 -0.08 29 1 0.09 -0.09 -0.05 -0.07 0.06 0.03 -0.02 0.03 0.01 30 1 -0.09 -0.09 -0.05 -0.06 -0.05 -0.03 0.03 0.04 0.01 55 56 57 A A A Frequencies -- 1286.0361 1287.6865 1292.4472 Red. masses -- 1.1373 1.1029 1.1451 Frc consts -- 1.1082 1.0775 1.1270 IR Inten -- 12.5432 18.0827 15.8944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.00 0.02 0.03 0.01 0.01 0.03 2 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.00 -0.02 0.01 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 4 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 5 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.02 0.03 0.01 0.04 -0.01 0.00 -0.06 -0.01 0.00 7 1 0.16 0.21 0.15 -0.18 -0.19 -0.16 -0.17 -0.12 -0.14 8 1 -0.14 0.26 0.16 0.13 -0.21 -0.11 -0.05 0.04 0.02 9 1 -0.11 -0.06 0.02 0.06 0.07 -0.04 0.05 0.01 0.00 10 1 0.08 -0.03 -0.12 -0.17 -0.02 0.18 0.31 0.12 -0.25 11 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.06 0.01 0.00 12 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 13 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 14 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 15 6 -0.01 0.03 0.01 -0.01 0.03 0.01 0.00 0.02 -0.01 16 6 0.01 0.04 0.03 0.00 0.02 0.03 0.01 -0.01 -0.03 17 1 0.08 0.03 0.12 0.18 -0.02 0.18 0.30 -0.12 0.24 18 1 -0.11 0.07 -0.02 -0.06 0.07 -0.04 0.05 -0.02 0.00 19 1 -0.13 -0.25 -0.16 -0.12 -0.21 -0.11 -0.05 -0.04 -0.02 20 1 0.16 -0.21 -0.16 0.18 -0.19 -0.17 -0.17 0.12 0.14 21 1 0.18 0.27 -0.13 -0.14 -0.21 0.12 0.03 0.06 -0.04 22 1 -0.13 0.00 0.26 0.14 0.00 -0.28 0.05 0.08 -0.20 23 1 0.11 -0.12 0.04 -0.21 0.10 -0.12 0.35 -0.10 0.23 24 1 -0.08 -0.06 -0.07 0.02 0.08 0.06 0.03 0.01 0.03 25 1 -0.08 0.06 0.07 -0.02 0.08 0.06 0.04 -0.01 -0.03 26 1 0.11 0.12 -0.04 0.21 0.10 -0.12 0.34 0.09 -0.23 27 1 -0.13 0.00 -0.27 -0.14 0.00 -0.28 0.05 -0.07 0.20 28 1 0.17 -0.26 0.13 0.13 -0.21 0.12 0.03 -0.06 0.04 29 1 0.02 -0.03 -0.01 -0.01 0.00 0.01 -0.11 0.08 0.05 30 1 0.02 0.03 0.01 0.01 0.00 0.01 -0.11 -0.08 -0.05 58 59 60 A A A Frequencies -- 1294.6978 1301.1307 1313.6583 Red. masses -- 1.1093 1.6893 1.6139 Frc consts -- 1.0955 1.6850 1.6409 IR Inten -- 24.4736 0.0248 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 -0.01 0.02 -0.05 0.03 -0.02 2 6 0.02 0.00 0.02 0.03 0.04 0.01 0.02 -0.02 0.02 3 6 0.00 0.01 -0.01 -0.09 -0.11 -0.07 0.01 0.08 0.00 4 6 -0.01 -0.01 0.01 0.02 0.01 0.02 0.03 -0.07 0.03 5 6 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.02 6 6 -0.04 0.01 0.01 0.00 0.05 0.02 0.02 0.08 0.05 7 1 -0.17 -0.20 -0.15 -0.13 -0.09 -0.09 0.06 -0.21 0.01 8 1 -0.03 -0.02 -0.04 0.09 0.07 0.14 -0.10 -0.07 -0.19 9 1 0.04 -0.01 0.03 -0.09 -0.02 -0.03 -0.19 -0.04 -0.04 10 1 0.29 0.07 -0.25 0.01 -0.15 -0.12 0.02 -0.26 -0.18 11 6 0.04 0.01 0.01 0.00 -0.05 -0.02 0.02 -0.08 -0.05 12 6 0.02 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 13 6 0.01 -0.01 0.01 0.02 -0.01 -0.02 0.03 0.07 -0.03 14 6 0.00 0.01 -0.01 -0.09 0.11 0.07 0.01 -0.08 0.00 15 6 -0.02 0.00 0.02 0.03 -0.04 -0.01 0.02 0.02 -0.02 16 6 0.00 0.02 0.03 0.00 0.01 -0.02 -0.05 -0.03 0.02 17 1 -0.29 0.07 -0.26 0.01 0.15 0.12 0.02 0.26 0.18 18 1 -0.04 -0.01 0.03 -0.09 0.02 0.03 -0.19 0.04 0.04 19 1 0.03 -0.01 -0.04 0.09 -0.07 -0.14 -0.10 0.07 0.19 20 1 0.18 -0.21 -0.16 -0.13 0.09 0.10 0.06 0.21 -0.01 21 1 -0.03 -0.01 -0.02 0.06 0.00 0.07 -0.13 -0.08 -0.09 22 1 0.12 0.02 -0.27 0.05 0.07 -0.23 0.18 -0.23 -0.05 23 1 0.30 -0.14 0.19 0.03 -0.21 -0.02 -0.01 -0.26 -0.05 24 1 0.03 0.00 0.01 -0.07 0.00 -0.02 -0.15 0.00 -0.06 25 1 -0.03 -0.01 0.01 -0.08 0.00 0.03 -0.15 0.00 0.06 26 1 -0.31 -0.14 0.20 0.03 0.21 0.02 -0.01 0.26 0.05 27 1 -0.12 0.02 -0.27 0.06 -0.07 0.23 0.18 0.23 0.05 28 1 0.03 -0.01 -0.02 0.06 0.00 -0.07 -0.13 0.08 0.08 29 1 0.04 -0.02 -0.02 0.37 -0.27 -0.16 -0.05 0.10 0.03 30 1 -0.03 -0.02 -0.02 0.37 0.27 0.16 -0.05 -0.10 -0.03 61 62 63 A A A Frequencies -- 1322.0658 1334.1474 1336.3195 Red. masses -- 1.5787 1.4578 1.5149 Frc consts -- 1.6257 1.5288 1.5939 IR Inten -- 18.5694 9.5643 21.5792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.05 0.08 0.00 0.04 -0.09 0.00 2 6 0.03 0.00 0.04 -0.04 -0.03 -0.07 0.05 0.03 0.08 3 6 -0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.03 4 6 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 5 6 0.08 -0.03 0.02 0.00 -0.01 0.00 0.04 0.00 0.01 6 6 0.00 0.11 0.03 0.02 0.01 0.02 -0.02 0.02 -0.01 7 1 -0.04 -0.03 -0.02 0.16 -0.27 0.05 -0.16 0.24 -0.05 8 1 -0.08 0.02 -0.07 0.15 0.04 0.21 -0.18 -0.05 -0.26 9 1 -0.26 -0.03 -0.12 -0.01 0.00 -0.01 -0.08 0.00 -0.04 10 1 -0.12 -0.38 -0.15 0.01 -0.14 -0.09 -0.05 0.02 0.05 11 6 0.00 0.10 0.03 -0.02 0.01 0.02 -0.02 -0.02 0.01 12 6 -0.08 -0.03 0.02 0.00 -0.01 0.00 0.04 0.00 -0.01 13 6 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 14 6 0.03 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.03 15 6 -0.03 0.00 0.04 0.04 -0.03 -0.08 0.05 -0.03 -0.08 16 6 0.02 -0.02 -0.01 0.05 0.09 0.00 0.04 0.08 0.00 17 1 0.12 -0.38 -0.15 -0.01 -0.14 -0.09 -0.05 -0.02 -0.04 18 1 0.26 -0.03 -0.12 0.00 0.00 -0.01 -0.08 0.00 0.04 19 1 0.08 0.02 -0.07 -0.16 0.04 0.22 -0.17 0.05 0.25 20 1 0.04 -0.03 -0.02 -0.17 -0.28 0.05 -0.15 -0.23 0.05 21 1 -0.07 0.01 -0.10 0.20 -0.01 0.22 -0.26 -0.02 -0.28 22 1 0.04 -0.03 -0.10 0.21 -0.32 0.07 -0.19 0.30 -0.09 23 1 -0.07 -0.31 -0.12 -0.01 -0.10 -0.02 -0.02 0.01 -0.02 24 1 -0.21 0.01 -0.05 0.02 0.01 0.01 -0.10 0.00 -0.03 25 1 0.21 0.01 -0.05 -0.03 0.01 0.01 -0.10 0.00 0.03 26 1 0.07 -0.31 -0.12 0.01 -0.10 -0.02 -0.02 -0.01 0.02 27 1 -0.04 -0.02 -0.10 -0.22 -0.33 0.08 -0.18 -0.28 0.09 28 1 0.07 0.01 -0.10 -0.21 -0.01 0.23 -0.25 0.02 0.26 29 1 0.03 -0.06 -0.01 -0.08 0.07 0.05 0.00 0.07 0.01 30 1 -0.03 -0.06 -0.01 0.08 0.07 0.05 0.00 -0.08 -0.02 64 65 66 A A A Frequencies -- 1345.3785 1389.1455 1889.8460 Red. masses -- 3.8994 4.8026 11.5490 Frc consts -- 4.1585 5.4604 24.3023 IR Inten -- 3.7715 12.1295 3.1441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 -0.05 -0.05 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 0.00 3 6 0.22 0.20 0.01 0.05 -0.01 0.04 0.03 0.07 -0.01 4 6 -0.07 -0.16 0.06 -0.20 0.19 -0.11 0.66 -0.12 0.07 5 6 0.01 0.03 -0.01 0.23 -0.12 0.09 -0.11 0.07 -0.04 6 6 0.01 0.02 0.01 -0.01 0.06 0.01 -0.01 0.00 0.00 7 1 0.07 -0.05 0.04 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.14 -0.19 -0.36 0.02 0.00 0.04 -0.01 -0.01 -0.02 9 1 -0.16 -0.03 -0.03 -0.14 -0.04 -0.10 -0.04 0.03 -0.09 10 1 0.00 -0.02 -0.01 -0.18 -0.38 -0.07 0.00 0.04 -0.02 11 6 -0.01 0.02 0.01 -0.01 -0.06 -0.01 0.01 0.00 0.00 12 6 -0.01 0.03 -0.01 0.23 0.12 -0.09 0.11 0.07 -0.04 13 6 0.07 -0.16 0.06 -0.20 -0.19 0.11 -0.66 -0.12 0.07 14 6 -0.22 0.20 0.01 0.05 0.01 -0.04 -0.03 0.07 -0.01 15 6 0.05 -0.04 -0.02 -0.02 0.01 0.02 0.00 -0.01 0.00 16 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.02 -0.01 -0.18 0.38 0.07 0.00 0.04 -0.02 18 1 0.16 -0.03 -0.03 -0.14 0.04 0.10 0.04 0.03 -0.09 19 1 0.14 -0.20 -0.36 0.02 0.00 -0.04 0.01 -0.01 -0.02 20 1 -0.07 -0.05 0.04 0.02 0.03 -0.01 0.00 0.00 0.00 21 1 -0.09 -0.07 -0.01 0.06 0.02 0.06 -0.01 0.00 -0.01 22 1 0.07 -0.17 0.08 0.04 -0.06 0.01 0.00 0.00 0.00 23 1 -0.02 -0.03 -0.02 -0.08 -0.18 -0.10 0.00 0.01 0.01 24 1 -0.26 0.01 -0.09 -0.13 -0.03 -0.01 -0.02 0.03 0.03 25 1 0.26 0.01 -0.09 -0.13 0.03 0.01 0.02 0.03 0.03 26 1 0.02 -0.03 -0.02 -0.08 0.18 0.10 0.00 0.01 0.01 27 1 -0.07 -0.16 0.08 0.04 0.06 -0.01 0.00 0.00 0.00 28 1 0.10 -0.07 -0.02 0.06 -0.02 -0.06 0.01 0.00 -0.01 29 1 0.06 -0.05 -0.09 -0.15 0.08 0.07 -0.05 -0.04 -0.03 30 1 -0.06 -0.05 -0.09 -0.15 -0.08 -0.07 0.05 -0.04 -0.03 67 68 69 A A A Frequencies -- 2628.7612 2660.6926 2666.0376 Red. masses -- 1.0792 1.0788 1.0788 Frc consts -- 4.3938 4.4996 4.5179 IR Inten -- 18.2620 1.9884 9.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 2 6 -0.04 0.02 0.03 0.04 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.04 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 7 1 -0.05 -0.02 0.08 0.16 0.05 -0.25 0.07 0.03 -0.11 8 1 0.15 0.19 -0.14 -0.21 -0.24 0.19 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 -0.04 -0.03 0.11 -0.26 -0.24 10 1 0.00 0.00 0.00 0.05 -0.03 0.04 0.20 -0.13 0.18 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 0.02 0.03 0.04 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.01 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.05 0.03 -0.04 -0.18 -0.12 0.17 18 1 0.00 0.00 0.00 0.02 0.03 0.03 -0.10 -0.24 -0.21 19 1 -0.15 0.19 -0.14 -0.22 0.24 -0.19 0.01 -0.01 0.01 20 1 0.05 -0.02 0.08 0.16 -0.05 0.25 -0.07 0.03 -0.11 21 1 0.37 -0.41 -0.32 -0.25 0.27 0.20 0.02 -0.02 -0.02 22 1 -0.05 -0.04 -0.02 0.18 0.14 0.09 0.07 0.05 0.03 23 1 0.00 0.00 0.00 -0.06 -0.02 0.09 -0.20 -0.06 0.29 24 1 0.00 0.00 0.00 0.01 0.03 -0.05 0.09 0.22 -0.31 25 1 0.00 0.00 0.00 0.01 -0.03 0.04 -0.08 0.20 -0.28 26 1 0.00 0.00 0.00 -0.06 0.02 -0.09 0.19 -0.06 0.27 27 1 0.05 -0.04 -0.02 0.18 -0.14 -0.09 -0.07 0.05 0.04 28 1 -0.37 -0.41 -0.31 -0.25 -0.27 -0.20 -0.02 -0.02 -0.01 29 1 0.03 -0.01 0.06 0.03 -0.01 0.08 0.00 0.00 0.00 30 1 -0.03 -0.01 0.06 0.03 0.01 -0.08 0.00 0.00 0.01 70 71 72 A A A Frequencies -- 2666.0533 2674.8547 2678.3358 Red. masses -- 1.0795 1.0838 1.0865 Frc consts -- 4.5208 4.5686 4.5922 IR Inten -- 11.9297 7.2046 27.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.04 0.02 -0.01 2 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 0.02 6 6 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 7 1 0.01 0.00 -0.01 -0.24 -0.08 0.37 -0.19 -0.06 0.30 8 1 0.06 0.07 -0.06 0.03 0.02 -0.02 -0.11 -0.12 0.10 9 1 0.11 -0.25 -0.23 0.06 -0.15 -0.13 0.07 -0.15 -0.14 10 1 0.17 -0.11 0.16 -0.03 0.02 -0.03 -0.09 0.05 -0.08 11 6 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 12 6 -0.02 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.02 16 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.04 -0.02 0.01 17 1 0.19 0.12 -0.17 0.03 0.02 -0.02 -0.09 -0.05 0.08 18 1 0.12 0.27 0.25 -0.06 -0.15 -0.13 0.07 0.15 0.14 19 1 0.06 -0.07 0.06 -0.03 0.02 -0.02 -0.11 0.12 -0.10 20 1 0.02 -0.01 0.02 0.24 -0.08 0.37 -0.19 0.06 -0.30 21 1 0.08 -0.08 -0.06 -0.07 0.08 0.06 -0.17 0.18 0.14 22 1 -0.01 -0.01 0.00 -0.32 -0.24 -0.16 -0.25 -0.19 -0.13 23 1 -0.17 -0.05 0.24 0.05 0.02 -0.08 0.10 0.03 -0.14 24 1 0.09 0.21 -0.30 0.05 0.12 -0.16 0.05 0.11 -0.15 25 1 0.10 -0.24 0.32 -0.05 0.12 -0.16 0.05 -0.11 0.15 26 1 -0.19 0.05 -0.27 -0.05 0.02 -0.08 0.10 -0.03 0.14 27 1 0.00 0.00 0.00 0.31 -0.24 -0.16 -0.25 0.19 0.13 28 1 0.08 0.09 0.06 0.07 0.08 0.06 -0.17 -0.18 -0.14 29 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.03 -0.01 0.07 30 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.03 0.01 -0.07 73 74 75 A A A Frequencies -- 2685.5480 2685.5947 2717.7107 Red. masses -- 1.0892 1.0894 1.0682 Frc consts -- 4.6282 4.6294 4.6486 IR Inten -- 95.5185 29.4675 20.5999 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.02 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 7 1 -0.10 -0.03 0.16 -0.07 -0.02 0.11 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.04 -0.05 0.04 -0.04 -0.05 0.04 9 1 -0.11 0.25 0.23 -0.05 0.11 0.10 0.00 0.00 0.00 10 1 0.33 -0.21 0.31 0.17 -0.11 0.16 0.01 -0.01 0.01 11 6 0.00 0.01 -0.03 0.00 -0.02 0.05 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 0.01 0.00 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 16 6 -0.01 0.01 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 17 1 -0.18 -0.11 0.17 0.33 0.21 -0.31 0.01 0.01 -0.01 18 1 0.06 0.14 0.13 -0.10 -0.24 -0.22 0.00 0.00 0.00 19 1 -0.03 0.03 -0.02 -0.03 0.04 -0.03 -0.04 0.05 -0.04 20 1 0.04 -0.01 0.06 -0.11 0.03 -0.18 0.00 0.00 0.00 21 1 -0.05 0.05 0.04 -0.06 0.06 0.05 -0.05 0.06 0.04 22 1 -0.21 -0.16 -0.10 -0.14 -0.10 -0.07 -0.03 -0.02 -0.01 23 1 -0.25 -0.07 0.34 -0.12 -0.03 0.17 0.00 0.00 0.00 24 1 -0.07 -0.17 0.23 -0.03 -0.08 0.10 0.00 0.00 0.00 25 1 0.04 -0.10 0.13 -0.07 0.16 -0.21 0.00 0.00 0.00 26 1 0.14 -0.04 0.18 -0.24 0.07 -0.33 0.00 0.00 0.00 27 1 0.09 -0.07 -0.05 -0.23 0.17 0.11 -0.03 0.02 0.01 28 1 0.01 0.00 0.01 -0.08 -0.08 -0.06 -0.05 -0.06 -0.04 29 1 0.00 0.00 0.00 0.02 0.00 0.05 -0.26 0.04 -0.64 30 1 0.01 0.00 -0.03 0.02 0.00 -0.04 -0.26 -0.04 0.64 76 77 78 A A A Frequencies -- 2722.5367 2727.9260 2737.9996 Red. masses -- 1.0609 1.0614 1.0480 Frc consts -- 4.6329 4.6536 4.6288 IR Inten -- 29.3345 80.6197 1.2948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.00 -0.04 0.00 3 6 -0.01 0.00 0.04 -0.01 -0.01 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.02 8 1 -0.26 -0.26 0.23 0.28 0.28 -0.25 0.32 0.32 -0.29 9 1 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.02 0.02 10 1 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 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 0.00 0.00 0.00 14 6 0.01 0.00 0.04 0.01 -0.01 0.03 0.00 0.00 0.00 15 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 0.04 0.00 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 -0.01 0.01 18 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.02 -0.02 19 1 0.26 -0.26 0.23 -0.28 0.28 -0.25 0.32 -0.32 0.29 20 1 0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 21 1 0.15 -0.14 -0.12 -0.10 0.08 0.08 -0.28 0.26 0.23 22 1 -0.05 -0.04 -0.02 0.06 0.05 0.03 0.07 0.05 0.03 23 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.02 24 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.01 0.02 -0.03 25 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.01 -0.02 0.03 26 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.02 27 1 0.05 -0.04 -0.02 -0.06 0.05 0.03 0.07 -0.05 -0.03 28 1 -0.15 -0.14 -0.12 0.10 0.08 0.08 -0.28 -0.26 -0.22 29 1 -0.18 0.03 -0.46 -0.18 0.03 -0.46 0.00 0.00 -0.01 30 1 0.19 0.03 -0.46 0.18 0.03 -0.46 0.00 0.00 0.01 79 80 81 A A A Frequencies -- 2741.1791 2741.6380 2742.5253 Red. masses -- 1.0454 1.0459 1.0471 Frc consts -- 4.6281 4.6321 4.6403 IR Inten -- 26.3305 29.3408 12.2378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 6 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 7 1 -0.24 -0.09 0.34 -0.23 -0.08 0.31 0.04 0.01 -0.05 8 1 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.03 0.03 -0.03 9 1 0.01 -0.01 -0.01 -0.03 0.06 0.06 0.16 -0.32 -0.33 10 1 0.18 -0.12 0.19 0.16 -0.11 0.16 0.07 -0.04 0.07 11 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.00 0.00 -0.01 17 1 0.17 0.12 -0.18 -0.17 -0.12 0.18 0.06 0.04 -0.07 18 1 0.01 0.01 0.02 0.03 0.06 0.06 0.15 0.31 0.33 19 1 -0.03 0.04 -0.03 0.03 -0.03 0.02 0.03 -0.03 0.03 20 1 -0.23 0.08 -0.31 0.25 -0.09 0.34 0.04 -0.01 0.06 21 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 22 1 0.36 0.26 0.15 0.33 0.24 0.13 -0.04 -0.03 -0.02 23 1 0.11 0.04 -0.18 0.10 0.04 -0.16 0.03 0.01 -0.06 24 1 0.00 0.00 0.01 0.03 0.05 -0.08 -0.12 -0.25 0.40 25 1 0.00 0.01 -0.01 -0.02 0.05 -0.08 -0.12 0.25 -0.39 26 1 0.10 -0.04 0.17 -0.10 0.04 -0.17 0.03 -0.01 0.05 27 1 0.33 -0.25 -0.14 -0.35 0.26 0.15 -0.04 0.03 0.02 28 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 2743.9700 2746.1648 2746.4571 Red. masses -- 1.0467 1.0539 1.0542 Frc consts -- 4.6435 4.6826 4.6851 IR Inten -- 56.6408 30.5040 22.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 0.04 -0.01 -0.01 -0.03 0.01 0.01 7 1 0.01 0.00 -0.01 -0.16 -0.05 0.22 0.15 0.05 -0.21 8 1 -0.02 -0.02 0.02 -0.03 -0.04 0.03 0.03 0.03 -0.02 9 1 -0.15 0.31 0.32 0.03 -0.05 -0.06 -0.03 0.05 0.06 10 1 -0.11 0.07 -0.11 -0.25 0.18 -0.28 0.23 -0.16 0.25 11 6 -0.01 -0.01 0.00 0.03 0.01 0.01 0.04 0.01 0.01 12 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 17 1 0.11 0.07 -0.11 -0.23 -0.16 0.26 -0.25 -0.17 0.27 18 1 0.15 0.31 0.33 0.03 0.05 0.05 0.03 0.06 0.06 19 1 0.02 -0.02 0.02 -0.03 0.03 -0.03 -0.03 0.03 -0.03 20 1 -0.01 0.00 -0.01 -0.14 0.05 -0.20 -0.17 0.06 -0.23 21 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.02 -0.01 0.16 0.11 0.06 -0.15 -0.11 -0.06 23 1 -0.06 -0.02 0.10 -0.25 -0.09 0.39 0.22 0.08 -0.35 24 1 0.12 0.24 -0.38 -0.03 -0.07 0.11 0.04 0.07 -0.11 25 1 -0.12 0.25 -0.39 -0.03 0.07 -0.10 -0.04 0.08 -0.12 26 1 0.06 -0.02 0.10 -0.23 0.08 -0.36 -0.24 0.09 -0.38 27 1 0.03 -0.02 -0.01 0.15 -0.11 -0.06 0.17 -0.12 -0.06 28 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 29 1 0.02 0.00 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.02 30 1 -0.02 0.00 0.04 -0.01 0.00 0.02 0.01 0.00 -0.02 ------------------- - 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 -- 1037.907992513.300622976.53681 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 -0.00576 Z 0.00000 0.00576 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) 0.08345 0.03446 0.02910 Rotational constants (GHZ): 1.73883 0.71808 0.60632 Zero-point vibrational energy 671134.3 (Joules/Mol) 160.40495 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.09 109.62 135.12 279.16 309.64 (Kelvin) 343.62 357.94 543.07 563.71 636.85 638.25 699.56 708.50 791.95 878.42 1010.48 1095.10 1152.16 1169.97 1240.59 1262.07 1333.29 1333.50 1338.35 1360.95 1368.49 1402.31 1468.85 1491.50 1510.57 1557.77 1563.41 1576.89 1582.20 1619.54 1630.34 1640.71 1658.91 1671.73 1679.01 1688.41 1704.41 1715.19 1724.81 1752.67 1785.74 1793.75 1800.89 1826.74 1831.13 1833.35 1840.56 1844.92 1845.16 1850.32 1852.69 1859.54 1862.78 1872.03 1890.06 1902.16 1919.54 1922.66 1935.70 1998.67 2719.06 3782.20 3828.14 3835.83 3835.85 3848.51 3853.52 3863.90 3863.97 3910.17 3917.12 3924.87 3939.37 3943.94 3944.60 3945.88 3947.96 3951.11 3951.53 Zero-point correction= 0.255622 (Hartree/Particle) Thermal correction to Energy= 0.266320 Thermal correction to Enthalpy= 0.267264 Thermal correction to Gibbs Free Energy= 0.218998 Sum of electronic and zero-point Energies= 0.266456 Sum of electronic and thermal Energies= 0.277155 Sum of electronic and thermal Enthalpies= 0.278099 Sum of electronic and thermal Free Energies= 0.229833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.118 43.831 101.584 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.430 Vibrational 165.341 37.869 29.996 Vibration 1 0.595 1.980 5.109 Vibration 2 0.599 1.965 3.987 Vibration 3 0.603 1.954 3.577 Vibration 4 0.635 1.848 2.189 Vibration 5 0.645 1.818 1.999 Vibration 6 0.657 1.781 1.812 Vibration 7 0.662 1.765 1.739 Vibration 8 0.748 1.518 1.049 Vibration 9 0.759 1.488 0.993 Vibration 10 0.802 1.377 0.818 Vibration 11 0.803 1.375 0.815 Vibration 12 0.842 1.281 0.693 Vibration 13 0.848 1.267 0.677 Vibration 14 0.906 1.139 0.543 Vibration 15 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.185355-100 -100.731995 -231.943989 Total V=0 0.700669D+17 16.845513 38.788227 Vib (Bot) 0.228985-114 -114.640192 -263.968798 Vib (Bot) 1 0.479344D+01 0.680647 1.567248 Vib (Bot) 2 0.270467D+01 0.432114 0.994979 Vib (Bot) 3 0.218776D+01 0.340001 0.782880 Vib (Bot) 4 0.102998D+01 0.012829 0.029541 Vib (Bot) 5 0.920934D+00 -0.035772 -0.082367 Vib (Bot) 6 0.821450D+00 -0.085419 -0.196684 Vib (Bot) 7 0.784956D+00 -0.105155 -0.242128 Vib (Bot) 8 0.479862D+00 -0.318883 -0.734256 Vib (Bot) 9 0.457637D+00 -0.339479 -0.781678 Vib (Bot) 10 0.389736D+00 -0.409230 -0.942287 Vib (Bot) 11 0.388577D+00 -0.410523 -0.945264 Vib (Bot) 12 0.342132D+00 -0.465807 -1.072560 Vib (Bot) 13 0.335991D+00 -0.473672 -1.090671 Vib (Bot) 14 0.284989D+00 -0.545172 -1.255305 Vib (Bot) 15 0.241920D+00 -0.616328 -1.419147 Vib (V=0) 0.865596D+03 2.937315 6.763418 Vib (V=0) 1 0.531945D+01 0.725866 1.671369 Vib (V=0) 2 0.325050D+01 0.511950 1.178808 Vib (V=0) 3 0.274417D+01 0.438412 1.009480 Vib (V=0) 4 0.164493D+01 0.216147 0.497697 Vib (V=0) 5 0.154791D+01 0.189746 0.436907 Vib (V=0) 6 0.146165D+01 0.164845 0.379569 Vib (V=0) 7 0.143068D+01 0.155541 0.358146 Vib (V=0) 8 0.119301D+01 0.076645 0.176483 Vib (V=0) 9 0.117781D+01 0.071077 0.163660 Vib (V=0) 10 0.113395D+01 0.054594 0.125708 Vib (V=0) 11 0.113324D+01 0.054322 0.125080 Vib (V=0) 12 0.110585D+01 0.043696 0.100614 Vib (V=0) 13 0.110240D+01 0.042341 0.097493 Vib (V=0) 14 0.107552D+01 0.031617 0.072801 Vib (V=0) 15 0.105545D+01 0.023438 0.053968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.997479D+06 5.998904 13.812986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006628 0.000005206 -0.000001075 2 6 0.000003082 -0.000011375 -0.000002970 3 6 0.000008164 0.000001670 0.000007167 4 6 -0.000006870 0.000006283 0.000005688 5 6 0.000003730 -0.000000594 -0.000001713 6 6 0.000000025 -0.000005288 -0.000007162 7 1 0.000004701 0.000002364 0.000001946 8 1 -0.000003112 0.000006135 0.000001692 9 1 0.000000071 -0.000000060 -0.000000312 10 1 -0.000002230 -0.000002018 0.000003707 11 6 -0.000005661 -0.000004805 -0.000005273 12 6 -0.000002165 0.000000654 0.000004391 13 6 0.000003463 -0.000009984 -0.000004859 14 6 -0.000004150 0.000009207 -0.000000625 15 6 -0.000001837 -0.000009350 0.000000136 16 6 0.000002002 0.000011399 0.000003036 17 1 -0.000000802 0.000000726 -0.000000043 18 1 -0.000001399 0.000001691 -0.000001085 19 1 -0.000002387 -0.000003923 -0.000002709 20 1 0.000002926 -0.000004708 -0.000003279 21 1 -0.000005319 -0.000001051 0.000003513 22 1 0.000003159 -0.000001407 -0.000005341 23 1 0.000000104 0.000001826 0.000002907 24 1 -0.000000898 0.000002467 0.000000847 25 1 0.000001382 0.000000144 -0.000000535 26 1 0.000003595 0.000000853 -0.000000349 27 1 0.000004194 -0.000001286 0.000004394 28 1 -0.000001290 0.000007703 -0.000001169 29 1 0.000002937 0.000000787 -0.000000516 30 1 0.000001212 -0.000003264 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011399 RMS 0.000004160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005248 RMS 0.000001538 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 --- 0.00054 0.00069 0.00249 0.00271 0.00570 Eigenvalues --- 0.00667 0.00814 0.01609 0.01729 0.02289 Eigenvalues --- 0.02325 0.02579 0.02744 0.03042 0.03056 Eigenvalues --- 0.03072 0.03103 0.03111 0.03128 0.03417 Eigenvalues --- 0.03431 0.03714 0.03842 0.03874 0.04189 Eigenvalues --- 0.04368 0.04445 0.05201 0.05225 0.05574 Eigenvalues --- 0.05967 0.06165 0.06577 0.06589 0.06707 Eigenvalues --- 0.06761 0.07083 0.07109 0.07160 0.07185 Eigenvalues --- 0.07417 0.07490 0.07994 0.09304 0.09482 Eigenvalues --- 0.09797 0.10048 0.12172 0.14120 0.15525 Eigenvalues --- 0.15918 0.16394 0.17995 0.21184 0.23687 Eigenvalues --- 0.24321 0.24591 0.24651 0.25039 0.25279 Eigenvalues --- 0.25387 0.25398 0.25442 0.25450 0.25461 Eigenvalues --- 0.25474 0.25911 0.26126 0.26150 0.26679 Eigenvalues --- 0.27393 0.27464 0.29882 0.31520 0.31531 Eigenvalues --- 0.34160 0.34915 0.35214 0.35320 0.38278 Eigenvalues --- 0.39412 0.44736 0.45426 0.61955 Angle between quadratic step and forces= 49.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00157652 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91637 0.00000 0.00000 -0.00002 -0.00002 2.91635 R2 2.90918 0.00000 0.00000 -0.00001 -0.00001 2.90917 R3 2.09344 0.00000 0.00000 0.00002 0.00002 2.09346 R4 2.08816 0.00000 0.00000 -0.00002 -0.00002 2.08813 R5 2.88281 0.00001 0.00000 0.00007 0.00007 2.88288 R6 2.08856 0.00000 0.00000 0.00001 0.00001 2.08857 R7 2.09961 0.00000 0.00000 -0.00005 -0.00005 2.09957 R8 2.90434 0.00000 0.00000 0.00004 0.00005 2.90438 R9 2.99043 0.00000 0.00000 -0.00001 -0.00001 2.99042 R10 2.08463 0.00000 0.00000 -0.00001 -0.00001 2.08462 R11 2.78182 0.00000 0.00000 0.00001 0.00001 2.78184 R12 2.53889 0.00000 0.00000 0.00001 0.00001 2.53890 R13 2.92129 0.00000 0.00000 0.00005 0.00005 2.92134 R14 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R15 2.09508 0.00000 0.00000 -0.00001 -0.00001 2.09506 R16 2.08673 0.00000 0.00000 -0.00002 -0.00002 2.08671 R17 2.09075 0.00000 0.00000 0.00001 0.00001 2.09076 R18 2.92138 0.00000 0.00000 -0.00004 -0.00004 2.92134 R19 2.90920 -0.00001 0.00000 -0.00003 -0.00003 2.90917 R20 2.08669 0.00000 0.00000 0.00002 0.00002 2.08671 R21 2.09074 0.00000 0.00000 0.00002 0.00002 2.09076 R22 2.78186 0.00000 0.00000 -0.00002 -0.00002 2.78184 R23 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R24 2.09505 0.00000 0.00000 0.00002 0.00002 2.09506 R25 2.90444 0.00000 0.00000 -0.00006 -0.00006 2.90438 R26 2.88290 0.00000 0.00000 -0.00003 -0.00003 2.88288 R27 2.08461 0.00000 0.00000 0.00001 0.00001 2.08462 R28 2.91629 0.00000 0.00000 0.00006 0.00006 2.91635 R29 2.08858 0.00000 0.00000 -0.00002 -0.00002 2.08857 R30 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 R31 2.09348 0.00000 0.00000 -0.00001 -0.00001 2.09346 R32 2.08810 0.00000 0.00000 0.00004 0.00004 2.08813 A1 1.97785 0.00000 0.00000 -0.00028 -0.00028 1.97756 A2 1.90322 0.00000 0.00000 0.00000 0.00000 1.90322 A3 1.90949 0.00000 0.00000 0.00009 0.00009 1.90957 A4 1.90040 0.00000 0.00000 0.00004 0.00004 1.90045 A5 1.91332 0.00000 0.00000 0.00016 0.00016 1.91347 A6 1.85553 0.00000 0.00000 0.00002 0.00002 1.85554 A7 1.95450 0.00000 0.00000 -0.00010 -0.00010 1.95440 A8 1.91595 0.00000 0.00000 -0.00007 -0.00007 1.91588 A9 1.90664 0.00000 0.00000 0.00006 0.00006 1.90670 A10 1.91416 0.00000 0.00000 -0.00005 -0.00005 1.91411 A11 1.91998 0.00000 0.00000 0.00008 0.00008 1.92006 A12 1.84969 0.00000 0.00000 0.00010 0.00009 1.84978 A13 1.95743 0.00000 0.00000 0.00001 0.00001 1.95744 A14 2.11036 0.00000 0.00000 0.00003 0.00003 2.11039 A15 1.93141 0.00000 0.00000 -0.00003 -0.00003 1.93138 A16 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49299 A17 1.98633 0.00000 0.00000 0.00005 0.00005 1.98638 A18 1.94943 0.00000 0.00000 -0.00004 -0.00004 1.94938 A19 2.15215 0.00000 0.00000 0.00012 0.00012 2.15227 A20 1.64864 0.00000 0.00000 -0.00003 -0.00003 1.64861 A21 2.46576 0.00000 0.00000 -0.00016 -0.00016 2.46560 A22 1.88958 0.00000 0.00000 0.00000 0.00000 1.88958 A23 1.94218 0.00000 0.00000 -0.00003 -0.00003 1.94215 A24 1.92889 0.00000 0.00000 0.00004 0.00004 1.92893 A25 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A26 1.92785 0.00000 0.00000 0.00002 0.00002 1.92787 A27 1.85038 0.00000 0.00000 -0.00002 -0.00002 1.85036 A28 1.95013 0.00000 0.00000 -0.00008 -0.00008 1.95005 A29 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A30 1.90959 0.00000 0.00000 0.00002 0.00002 1.90960 A31 1.91570 0.00000 0.00000 0.00005 0.00005 1.91574 A32 1.91025 0.00000 0.00000 -0.00003 -0.00003 1.91023 A33 1.85805 0.00000 0.00000 -0.00003 -0.00003 1.85802 A34 1.94996 0.00000 0.00000 0.00009 0.00009 1.95005 A35 1.91577 0.00000 0.00000 -0.00003 -0.00003 1.91575 A36 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A37 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91790 A38 1.90959 0.00000 0.00000 0.00001 0.00001 1.90960 A39 1.85805 0.00000 0.00000 -0.00003 -0.00003 1.85802 A40 1.88959 0.00000 0.00000 -0.00001 -0.00001 1.88958 A41 1.92528 0.00000 0.00000 0.00003 0.00003 1.92532 A42 1.92789 0.00000 0.00000 -0.00002 -0.00002 1.92787 A43 1.94212 0.00000 0.00000 0.00003 0.00003 1.94215 A44 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A45 1.85038 0.00000 0.00000 -0.00002 -0.00002 1.85036 A46 2.46546 0.00000 0.00000 0.00014 0.00014 2.46560 A47 1.64858 0.00000 0.00000 0.00003 0.00003 1.64861 A48 2.15236 0.00000 0.00000 -0.00009 -0.00009 2.15227 A49 1.49297 0.00000 0.00000 0.00001 0.00001 1.49299 A50 2.11042 0.00000 0.00000 -0.00003 -0.00003 2.11039 A51 1.94931 0.00000 0.00000 0.00007 0.00007 1.94938 A52 1.95746 0.00000 0.00000 -0.00002 -0.00002 1.95744 A53 1.98640 0.00000 0.00000 -0.00001 -0.00001 1.98638 A54 1.93139 0.00000 0.00000 -0.00001 -0.00001 1.93138 A55 1.95430 0.00000 0.00000 0.00010 0.00010 1.95440 A56 1.91406 0.00000 0.00000 0.00004 0.00004 1.91411 A57 1.92015 0.00000 0.00000 -0.00009 -0.00009 1.92006 A58 1.91582 0.00000 0.00000 0.00006 0.00006 1.91588 A59 1.90677 0.00000 0.00000 -0.00007 -0.00007 1.90670 A60 1.84983 0.00000 0.00000 -0.00005 -0.00005 1.84978 A61 1.97724 0.00000 0.00000 0.00032 0.00032 1.97756 A62 1.90047 0.00000 0.00000 -0.00002 -0.00002 1.90045 A63 1.91361 0.00000 0.00000 -0.00014 -0.00014 1.91347 A64 1.90326 0.00000 0.00000 -0.00004 -0.00004 1.90322 A65 1.90969 0.00000 0.00000 -0.00012 -0.00011 1.90957 A66 1.85558 0.00000 0.00000 -0.00003 -0.00003 1.85554 D1 -0.58971 0.00000 0.00000 -0.00266 -0.00266 -0.59237 D2 1.54082 0.00000 0.00000 -0.00284 -0.00284 1.53798 D3 -2.72113 0.00000 0.00000 -0.00273 -0.00273 -2.72386 D4 1.52996 0.00000 0.00000 -0.00279 -0.00279 1.52717 D5 -2.62270 0.00000 0.00000 -0.00297 -0.00297 -2.62567 D6 -0.60146 0.00000 0.00000 -0.00287 -0.00287 -0.60433 D7 -2.73052 0.00000 0.00000 -0.00272 -0.00272 -2.73325 D8 -0.59999 0.00000 0.00000 -0.00291 -0.00291 -0.60290 D9 1.42124 0.00000 0.00000 -0.00280 -0.00280 1.41844 D10 1.13704 0.00000 0.00000 0.00071 0.00071 1.13775 D11 -3.01529 0.00000 0.00000 0.00076 0.00076 -3.01453 D12 -0.98123 0.00000 0.00000 0.00078 0.00078 -0.98045 D13 -0.98421 0.00000 0.00000 0.00087 0.00087 -0.98334 D14 1.14664 0.00000 0.00000 0.00092 0.00092 1.14756 D15 -3.10247 0.00000 0.00000 0.00094 0.00094 -3.10154 D16 -3.00745 0.00000 0.00000 0.00074 0.00074 -3.00671 D17 -0.87660 0.00000 0.00000 0.00079 0.00079 -0.87581 D18 1.15747 0.00000 0.00000 0.00081 0.00081 1.15828 D19 -0.31205 0.00000 0.00000 0.00248 0.00248 -0.30957 D20 -2.02935 0.00000 0.00000 0.00247 0.00247 -2.02688 D21 1.92666 0.00000 0.00000 0.00253 0.00253 1.92919 D22 -2.44360 0.00000 0.00000 0.00268 0.00268 -2.44093 D23 2.12228 0.00000 0.00000 0.00266 0.00266 2.12494 D24 -0.20490 0.00000 0.00000 0.00273 0.00273 -0.20217 D25 1.81173 0.00000 0.00000 0.00254 0.00254 1.81428 D26 0.09443 0.00000 0.00000 0.00253 0.00253 0.09696 D27 -2.23275 0.00000 0.00000 0.00259 0.00259 -2.23015 D28 0.86110 0.00000 0.00000 -0.00037 -0.00037 0.86072 D29 -2.12312 0.00000 0.00000 -0.00001 -0.00001 -2.12313 D30 2.98419 0.00000 0.00000 -0.00034 -0.00034 2.98385 D31 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D32 -1.34826 0.00000 0.00000 -0.00039 -0.00039 -1.34865 D33 1.95070 0.00000 0.00000 -0.00002 -0.00002 1.95068 D34 1.97597 0.00000 0.00000 -0.00001 -0.00001 1.97596 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 -2.31966 0.00000 0.00000 -0.00001 -0.00001 -2.31967 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -1.97596 0.00000 0.00000 0.00000 0.00000 -1.97596 D39 1.98758 0.00000 0.00000 -0.00003 -0.00003 1.98755 D40 -1.98749 0.00000 0.00000 -0.00007 -0.00007 -1.98756 D41 2.31971 0.00000 0.00000 -0.00004 -0.00004 2.31967 D42 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D43 -0.34160 0.00000 0.00000 -0.00158 -0.00158 -0.34317 D44 1.77705 0.00000 0.00000 -0.00161 -0.00161 1.77544 D45 -2.45515 0.00000 0.00000 -0.00163 -0.00163 -2.45677 D46 2.54754 0.00000 0.00000 -0.00212 -0.00212 2.54542 D47 -1.61699 0.00000 0.00000 -0.00216 -0.00216 -1.61915 D48 0.43399 0.00000 0.00000 -0.00217 -0.00217 0.43182 D49 2.92979 0.00000 0.00000 0.00043 0.00043 2.93022 D50 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D51 -0.00086 0.00000 0.00000 0.00086 0.00086 0.00000 D52 -2.93062 0.00000 0.00000 0.00041 0.00041 -2.93021 D53 -0.62272 0.00000 0.00000 0.00136 0.00136 -0.62137 D54 -2.75479 0.00000 0.00000 0.00129 0.00129 -2.75350 D55 1.49516 0.00000 0.00000 0.00131 0.00131 1.49647 D56 -2.75174 0.00000 0.00000 0.00140 0.00140 -2.75034 D57 1.39938 0.00000 0.00000 0.00133 0.00133 1.40071 D58 -0.63385 0.00000 0.00000 0.00135 0.00135 -0.63250 D59 1.49147 0.00000 0.00000 0.00142 0.00142 1.49289 D60 -0.64060 0.00000 0.00000 0.00135 0.00135 -0.63924 D61 -2.67383 0.00000 0.00000 0.00137 0.00137 -2.67246 D62 0.61997 0.00000 0.00000 0.00140 0.00140 0.62138 D63 2.74890 0.00000 0.00000 0.00145 0.00145 2.75035 D64 -1.49431 0.00000 0.00000 0.00143 0.00143 -1.49288 D65 2.75212 0.00000 0.00000 0.00138 0.00138 2.75351 D66 -1.40214 0.00000 0.00000 0.00143 0.00143 -1.40070 D67 0.63784 0.00000 0.00000 0.00141 0.00141 0.63925 D68 -1.49779 0.00000 0.00000 0.00133 0.00133 -1.49646 D69 0.63113 0.00000 0.00000 0.00138 0.00138 0.63251 D70 2.67110 0.00000 0.00000 0.00136 0.00136 2.67246 D71 -1.13850 0.00000 0.00000 0.00075 0.00075 -1.13775 D72 0.98243 0.00000 0.00000 0.00091 0.00091 0.98334 D73 3.00593 0.00000 0.00000 0.00078 0.00078 3.00671 D74 3.01377 0.00000 0.00000 0.00076 0.00076 3.01453 D75 -1.14847 0.00000 0.00000 0.00091 0.00091 -1.14756 D76 0.87503 0.00000 0.00000 0.00079 0.00079 0.87581 D77 0.97963 0.00000 0.00000 0.00081 0.00081 0.98045 D78 3.10057 0.00000 0.00000 0.00097 0.00097 3.10154 D79 -1.15912 0.00000 0.00000 0.00084 0.00084 -1.15828 D80 -2.54324 0.00000 0.00000 -0.00219 -0.00219 -2.54543 D81 0.34479 0.00000 0.00000 -0.00163 -0.00163 0.34316 D82 1.62139 0.00000 0.00000 -0.00224 -0.00224 1.61914 D83 -1.77377 0.00000 0.00000 -0.00168 -0.00168 -1.77545 D84 -0.42960 0.00000 0.00000 -0.00223 -0.00223 -0.43183 D85 2.45843 0.00000 0.00000 -0.00167 -0.00167 2.45676 D86 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D87 2.12314 0.00000 0.00000 -0.00001 -0.00001 2.12313 D88 -1.95063 0.00000 0.00000 -0.00005 -0.00005 -1.95068 D89 -2.98351 0.00000 0.00000 -0.00035 -0.00035 -2.98385 D90 -0.86034 0.00000 0.00000 -0.00038 -0.00038 -0.86072 D91 1.34908 0.00000 0.00000 -0.00043 -0.00043 1.34865 D92 2.02434 0.00000 0.00000 0.00256 0.00256 2.02689 D93 -2.12766 0.00000 0.00000 0.00272 0.00272 -2.12493 D94 -0.09960 0.00000 0.00000 0.00264 0.00264 -0.09695 D95 0.30701 0.00000 0.00000 0.00257 0.00257 0.30958 D96 2.43819 0.00000 0.00000 0.00274 0.00274 2.44094 D97 -1.81693 0.00000 0.00000 0.00266 0.00266 -1.81427 D98 -1.93179 0.00000 0.00000 0.00262 0.00262 -1.92918 D99 0.19940 0.00000 0.00000 0.00279 0.00279 0.20218 D100 2.22746 0.00000 0.00000 0.00271 0.00271 2.23016 D101 0.59513 0.00000 0.00000 -0.00277 -0.00277 0.59236 D102 -1.52424 0.00000 0.00000 -0.00294 -0.00294 -1.52718 D103 2.73605 0.00000 0.00000 -0.00281 -0.00281 2.73324 D104 -1.53506 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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:28:46 2018.