Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4432. 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=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extr a-part 2\product opt min pm6.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 -5.52822 -0.9144 0. C -4.31095 -0.23269 0. C -4.29248 1.1619 0. C -5.49168 1.87543 -0.0012 C -6.70863 1.19382 -0.00168 C -6.72692 -0.2012 -0.00068 H -5.53627 -1.54714 -0.86283 H -5.484 2.5082 0.86161 H -7.25279 1.51777 0.86078 H -7.27856 -0.51079 -0.86367 C -1.47249 -0.88344 -0.00056 C -0.25522 -0.20173 -0.00056 C -0.23675 1.19286 -0.00056 C -1.43596 1.90639 -0.00176 C -2.6529 1.22478 -0.00224 C -2.6712 -0.17024 -0.00125 H -1.48054 -1.51618 -0.86339 H 0.28823 -0.52511 0.86256 H 0.31416 1.5018 0.86312 H -1.42828 2.53916 0.86105 H -1.42709 2.53825 -0.86523 H 0.31587 1.50178 -0.86316 H 0.28823 -0.52511 -0.86369 H -1.48102 -1.51533 0.86288 H -5.53674 -1.54629 0.86344 H -7.2788 -0.50956 0.86259 H -7.25141 1.51652 -0.86548 H -5.48282 2.50729 -0.86466 H -2.67489 -0.30273 -1.06301 H -4.33485 -0.57234 -1.01438 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(1,25) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,16) 1.6409 estimate D2E/DX2 ! ! R7 R(2,30) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,15) 1.6408 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,8) 1.07 estimate D2E/DX2 ! ! R12 R(4,28) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.3951 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 estimate D2E/DX2 ! ! R15 R(5,27) 1.07 estimate D2E/DX2 ! ! R16 R(6,10) 1.07 estimate D2E/DX2 ! ! R17 R(6,26) 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(11,24) 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(12,23) 1.07 estimate D2E/DX2 ! ! R25 R(13,14) 1.3954 estimate D2E/DX2 ! ! R26 R(13,19) 1.07 estimate D2E/DX2 ! ! R27 R(13,22) 1.07 estimate D2E/DX2 ! ! R28 R(14,15) 1.3948 estimate D2E/DX2 ! ! R29 R(14,20) 1.07 estimate D2E/DX2 ! ! R30 R(14,21) 1.07 estimate D2E/DX2 ! ! R31 R(15,16) 1.3951 estimate D2E/DX2 ! ! R32 R(16,29) 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(2,1,25) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,25) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,25) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,16) 152.9312 estimate D2E/DX2 ! ! A9 A(1,2,30) 79.9449 estimate D2E/DX2 ! ! A10 A(3,2,16) 87.0602 estimate D2E/DX2 ! ! A11 A(3,2,30) 108.5236 estimate D2E/DX2 ! ! A12 A(16,2,30) 91.9305 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,15) 92.955 estimate D2E/DX2 ! ! A15 A(4,3,15) 147.0506 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,8) 107.1891 estimate D2E/DX2 ! ! A18 A(3,4,28) 107.1891 estimate D2E/DX2 ! ! A19 A(5,4,8) 107.1891 estimate D2E/DX2 ! ! A20 A(5,4,28) 107.1891 estimate D2E/DX2 ! ! A21 A(8,4,28) 107.5441 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(4,5,27) 107.1866 estimate D2E/DX2 ! ! A25 A(6,5,9) 107.1866 estimate D2E/DX2 ! ! A26 A(6,5,27) 107.1866 estimate D2E/DX2 ! ! A27 A(9,5,27) 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(1,6,26) 107.1877 estimate D2E/DX2 ! ! A31 A(5,6,10) 107.1877 estimate D2E/DX2 ! ! A32 A(5,6,26) 107.1877 estimate D2E/DX2 ! ! A33 A(10,6,26) 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(12,11,24) 107.1881 estimate D2E/DX2 ! ! A37 A(16,11,17) 107.1881 estimate D2E/DX2 ! ! A38 A(16,11,24) 107.1881 estimate D2E/DX2 ! ! A39 A(17,11,24) 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(11,12,23) 107.1857 estimate D2E/DX2 ! ! A43 A(13,12,18) 107.1857 estimate D2E/DX2 ! ! A44 A(13,12,23) 107.1857 estimate D2E/DX2 ! ! A45 A(18,12,23) 107.5417 estimate D2E/DX2 ! ! A46 A(12,13,14) 119.9942 estimate D2E/DX2 ! ! A47 A(12,13,19) 107.1891 estimate D2E/DX2 ! ! A48 A(12,13,22) 107.1891 estimate D2E/DX2 ! ! A49 A(14,13,19) 107.1891 estimate D2E/DX2 ! ! A50 A(14,13,22) 107.1891 estimate D2E/DX2 ! ! A51 A(19,13,22) 107.544 estimate D2E/DX2 ! ! A52 A(13,14,15) 119.994 estimate D2E/DX2 ! ! A53 A(13,14,20) 107.1891 estimate D2E/DX2 ! ! A54 A(13,14,21) 107.1891 estimate D2E/DX2 ! ! A55 A(15,14,20) 107.1891 estimate D2E/DX2 ! ! A56 A(15,14,21) 107.1891 estimate D2E/DX2 ! ! A57 A(20,14,21) 107.5441 estimate D2E/DX2 ! ! A58 A(3,15,14) 152.943 estimate D2E/DX2 ! ! A59 A(3,15,16) 87.0521 estimate D2E/DX2 ! ! A60 A(14,15,16) 120.0047 estimate D2E/DX2 ! ! A61 A(2,16,11) 147.0672 estimate D2E/DX2 ! ! A62 A(2,16,15) 92.9327 estimate D2E/DX2 ! ! A63 A(2,16,29) 89.5755 estimate D2E/DX2 ! ! A64 A(11,16,15) 120.0 estimate D2E/DX2 ! ! A65 A(11,16,29) 86.5681 estimate D2E/DX2 ! ! A66 A(15,16,29) 97.0741 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,16) -179.872 estimate D2E/DX2 ! ! D3 D(6,1,2,30) -105.643 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D5 D(7,1,2,16) -57.4774 estimate D2E/DX2 ! ! D6 D(7,1,2,30) 16.7516 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -122.3623 estimate D2E/DX2 ! ! D8 D(25,1,2,16) 57.7334 estimate D2E/DX2 ! ! D9 D(25,1,2,30) 131.9623 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(2,1,6,26) -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(7,1,6,26) 115.2253 estimate D2E/DX2 ! ! D16 D(25,1,6,5) 122.4095 estimate D2E/DX2 ! ! D17 D(25,1,6,10) -115.1955 estimate D2E/DX2 ! ! D18 D(25,1,6,26) 0.0146 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -179.9216 estimate D2E/DX2 ! ! D21 D(16,2,3,4) 179.8996 estimate D2E/DX2 ! ! D22 D(16,2,3,15) 0.0348 estimate D2E/DX2 ! ! D23 D(30,2,3,4) 88.8471 estimate D2E/DX2 ! ! D24 D(30,2,3,15) -91.0176 estimate D2E/DX2 ! ! D25 D(1,2,16,11) -0.2039 estimate D2E/DX2 ! ! D26 D(1,2,16,15) 179.8761 estimate D2E/DX2 ! ! D27 D(1,2,16,29) 82.8144 estimate D2E/DX2 ! ! D28 D(3,2,16,11) 179.879 estimate D2E/DX2 ! ! D29 D(3,2,16,15) -0.041 estimate D2E/DX2 ! ! D30 D(3,2,16,29) -97.1026 estimate D2E/DX2 ! ! D31 D(30,2,16,11) -71.6657 estimate D2E/DX2 ! ! D32 D(30,2,16,15) 108.4143 estimate D2E/DX2 ! ! D33 D(30,2,16,29) 11.3526 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D35 D(2,3,4,8) 122.4278 estimate D2E/DX2 ! ! D36 D(2,3,4,28) -122.3596 estimate D2E/DX2 ! ! D37 D(15,3,4,5) 179.7858 estimate D2E/DX2 ! ! D38 D(15,3,4,8) -57.8205 estimate D2E/DX2 ! ! D39 D(15,3,4,28) 57.3921 estimate D2E/DX2 ! ! D40 D(2,3,15,14) -179.8075 estimate D2E/DX2 ! ! D41 D(2,3,15,16) -0.041 estimate D2E/DX2 ! ! D42 D(4,3,15,14) 0.4079 estimate D2E/DX2 ! ! D43 D(4,3,15,16) -179.8256 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D45 D(3,4,5,9) 122.409 estimate D2E/DX2 ! ! D46 D(3,4,5,27) -122.3828 estimate D2E/DX2 ! ! D47 D(8,4,5,6) -122.3806 estimate D2E/DX2 ! ! D48 D(8,4,5,9) 0.0153 estimate D2E/DX2 ! ! D49 D(8,4,5,27) 115.2235 estimate D2E/DX2 ! ! D50 D(28,4,5,6) 122.4068 estimate D2E/DX2 ! ! D51 D(28,4,5,9) -115.1973 estimate D2E/DX2 ! ! D52 D(28,4,5,27) 0.0109 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(4,5,6,26) 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(9,5,6,26) -0.0386 estimate D2E/DX2 ! ! D59 D(27,5,6,1) 122.3583 estimate D2E/DX2 ! ! D60 D(27,5,6,10) -0.0366 estimate D2E/DX2 ! ! D61 D(27,5,6,26) -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(16,11,12,23) -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(17,11,12,23) 0.0302 estimate D2E/DX2 ! ! D68 D(24,11,12,13) -122.3623 estimate D2E/DX2 ! ! D69 D(24,11,12,18) 0.0345 estimate D2E/DX2 ! ! D70 D(24,11,12,23) 115.241 estimate D2E/DX2 ! ! D71 D(12,11,16,2) -179.8929 estimate D2E/DX2 ! ! D72 D(12,11,16,15) 0.0149 estimate D2E/DX2 ! ! D73 D(12,11,16,29) 96.2055 estimate D2E/DX2 ! ! D74 D(17,11,16,2) 57.7125 estimate D2E/DX2 ! ! D75 D(17,11,16,15) -122.3797 estimate D2E/DX2 ! ! D76 D(17,11,16,29) -26.1891 estimate D2E/DX2 ! ! D77 D(24,11,16,2) -57.4982 estimate D2E/DX2 ! ! D78 D(24,11,16,15) 122.4095 estimate D2E/DX2 ! ! D79 D(24,11,16,29) -141.3999 estimate D2E/DX2 ! ! D80 D(11,12,13,14) -0.0568 estimate D2E/DX2 ! ! D81 D(11,12,13,19) 122.3369 estimate D2E/DX2 ! ! D82 D(11,12,13,22) -122.4506 estimate D2E/DX2 ! ! D83 D(18,12,13,14) -122.4536 estimate D2E/DX2 ! ! D84 D(18,12,13,19) -0.0599 estimate D2E/DX2 ! ! D85 D(18,12,13,22) 115.1527 estimate D2E/DX2 ! ! D86 D(23,12,13,14) 122.3399 estimate D2E/DX2 ! ! D87 D(23,12,13,19) -115.2664 estimate D2E/DX2 ! ! D88 D(23,12,13,22) -0.0538 estimate D2E/DX2 ! ! D89 D(12,13,14,15) 0.0341 estimate D2E/DX2 ! ! D90 D(12,13,14,20) 122.4278 estimate D2E/DX2 ! ! D91 D(12,13,14,21) -122.3596 estimate D2E/DX2 ! ! D92 D(19,13,14,15) -122.3596 estimate D2E/DX2 ! ! D93 D(19,13,14,20) 0.0341 estimate D2E/DX2 ! ! D94 D(19,13,14,21) 115.2467 estimate D2E/DX2 ! ! D95 D(22,13,14,15) 122.4278 estimate D2E/DX2 ! ! D96 D(22,13,14,20) -115.1785 estimate D2E/DX2 ! ! D97 D(22,13,14,21) 0.0341 estimate D2E/DX2 ! ! D98 D(13,14,15,3) 179.7438 estimate D2E/DX2 ! ! D99 D(13,14,15,16) 0.0131 estimate D2E/DX2 ! ! D100 D(20,14,15,3) 57.3502 estimate D2E/DX2 ! ! D101 D(20,14,15,16) -122.3806 estimate D2E/DX2 ! ! D102 D(21,14,15,3) -57.8625 estimate D2E/DX2 ! ! D103 D(21,14,15,16) 122.4068 estimate D2E/DX2 ! ! D104 D(3,15,16,2) 0.0348 estimate D2E/DX2 ! ! D105 D(3,15,16,11) -179.915 estimate D2E/DX2 ! ! D106 D(3,15,16,29) 89.9707 estimate D2E/DX2 ! ! D107 D(14,15,16,2) 179.9122 estimate D2E/DX2 ! ! D108 D(14,15,16,11) -0.0376 estimate D2E/DX2 ! ! D109 D(14,15,16,29) -90.1519 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 -5.528219 -0.914397 0.000000 2 6 0 -4.310947 -0.232692 0.000000 3 6 0 -4.292481 1.161898 0.000000 4 6 0 -5.491685 1.875429 -0.001199 5 6 0 -6.708626 1.193819 -0.001678 6 6 0 -6.726925 -0.201198 -0.000682 7 1 0 -5.536267 -1.547143 -0.862826 8 1 0 -5.484003 2.508197 0.861613 9 1 0 -7.252794 1.517769 0.860782 10 1 0 -7.278556 -0.510794 -0.863673 11 6 0 -1.472492 -0.883437 -0.000564 12 6 0 -0.255220 -0.201732 -0.000564 13 6 0 -0.236754 1.192858 -0.000564 14 6 0 -1.435957 1.906388 -0.001763 15 6 0 -2.652898 1.224779 -0.002242 16 6 0 -2.671197 -0.170238 -0.001246 17 1 0 -1.480540 -1.516183 -0.863390 18 1 0 0.288233 -0.525109 0.862561 19 1 0 0.314161 1.501803 0.863117 20 1 0 -1.428275 2.539156 0.861049 21 1 0 -1.427088 2.538250 -0.865228 22 1 0 0.315873 1.501780 -0.863160 23 1 0 0.288233 -0.525109 -0.863690 24 1 0 -1.481016 -1.515332 0.862880 25 1 0 -5.536743 -1.546292 0.863444 26 1 0 -7.278803 -0.509558 0.862594 27 1 0 -7.251414 1.516519 -0.865475 28 1 0 -5.482816 2.507291 -0.864664 29 1 0 -2.674892 -0.302732 -1.063005 30 1 0 -4.334854 -0.572339 -1.014381 --------------------------------------------------------------------- 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 3.529657 3.103370 1.993645 1.070000 1.993129 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 4.055846 2.912096 3.483638 4.874962 5.633125 12 C 5.320941 4.055846 4.261334 5.633397 6.602576 13 C 5.695623 4.316393 4.055846 5.299076 6.471872 14 C 4.970255 3.583467 2.951948 4.055846 5.320600 15 C 3.583789 2.207567 1.640790 2.912396 4.055846 16 C 2.952346 1.640939 2.098368 3.484236 4.261629 17 H 4.182260 3.225523 3.978011 5.323127 5.951432 18 H 5.892934 4.688495 4.957111 6.317920 7.256560 19 H 6.380940 5.014486 4.699112 5.881707 7.082531 20 H 5.429362 4.090764 3.292707 4.206578 5.516913 21 H 5.430347 4.091868 3.294456 4.207948 5.517957 22 H 6.382505 5.016065 4.700797 5.883053 7.083825 23 H 5.893100 4.688703 4.957307 6.317747 7.256295 24 H 4.181571 3.224630 3.976991 5.322533 5.951039 25 H 1.070000 1.993403 3.102905 3.529562 3.103217 26 H 1.993115 3.103045 3.529299 3.102917 1.993380 27 H 3.102869 3.529183 3.103238 1.993097 1.070000 28 H 3.529540 3.102970 1.993645 1.070000 1.993129 29 H 3.105735 1.952322 2.427286 3.715661 4.431376 30 H 1.603151 1.070000 2.009562 2.890737 3.127247 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103100 4.407062 0.000000 9 H 1.993366 3.912924 2.027207 0.000000 10 H 1.070000 2.027212 3.912971 2.662607 0.000000 11 C 5.298539 4.206931 5.323415 6.318196 5.881684 12 C 6.471705 5.517525 5.952078 7.257041 7.082918 13 C 6.638201 6.027930 5.477873 7.076179 7.296188 14 C 5.695284 5.429626 4.182615 5.893267 6.381349 15 C 4.316376 4.091206 3.226230 4.689317 5.015076 16 C 4.055846 3.293449 3.978746 4.958174 4.699735 17 H 5.477044 4.055846 5.932873 6.745113 5.884539 18 H 7.075489 6.160058 6.520709 7.812839 7.761211 19 H 7.295426 6.819271 5.884856 7.566972 8.042493 20 H 6.027256 6.045261 4.055846 5.913396 6.819285 21 H 6.028290 5.794462 4.409245 6.161115 6.598208 22 H 7.296917 6.598748 6.134026 7.762535 7.856577 23 H 7.075461 5.913490 6.745096 8.000890 7.566803 24 H 5.476518 4.407282 5.675623 6.520210 6.132010 25 H 1.993119 1.726270 4.054832 3.511881 2.662537 26 H 1.070000 2.662721 3.511147 2.027495 1.726267 27 H 1.993366 3.511091 2.662706 1.726259 2.027495 28 H 3.103254 4.054786 1.726278 2.662544 3.511911 29 H 4.190204 3.126675 4.415493 5.288891 4.612672 30 H 2.624373 1.554543 3.785446 4.049588 2.948200 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 3.102812 1.993031 1.070000 1.993645 3.103068 20 H 3.529657 3.103370 1.993645 1.070000 1.993129 21 H 3.529540 3.102970 1.993645 1.070000 1.993129 22 H 3.103479 1.993031 1.070000 1.993645 3.103468 23 H 1.993374 1.070000 1.992989 3.102890 3.529087 24 H 1.070000 1.993403 3.102905 3.529562 3.103217 25 H 4.207616 5.518047 6.028212 5.430104 4.092042 26 H 5.882013 7.083115 7.296144 6.381438 5.015462 27 H 6.316946 7.255838 7.075188 5.892159 4.687924 28 H 5.322255 5.950902 5.476821 4.181237 3.224444 29 H 1.706390 2.644578 3.051244 2.746162 1.859837 30 H 3.052494 4.220022 4.575824 3.946275 2.661396 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 3.529194 3.912801 2.027078 0.000000 20 H 3.103100 4.407062 3.512282 2.027853 0.000000 21 H 3.103254 4.054786 3.913024 2.663334 1.726278 22 H 3.530033 3.512150 2.662171 1.726278 2.662911 23 H 3.102897 2.027507 1.726252 2.662876 3.912908 24 H 1.993119 1.726270 2.027507 3.510807 4.054832 25 H 3.294323 4.408588 5.913812 6.597269 5.793997 26 H 4.700147 6.132876 7.567052 7.854850 6.597222 27 H 4.956856 6.519223 8.000040 7.760552 6.159190 28 H 3.977418 5.675082 6.744165 6.131979 4.406631 29 H 1.070000 1.714289 3.540815 3.987572 3.651352 30 H 1.988939 3.010108 4.989797 5.425901 4.652616 21 22 23 24 25 21 H 0.000000 22 H 2.027853 0.000000 23 H 3.510912 2.027077 0.000000 24 H 4.406904 3.912926 2.663049 0.000000 25 H 6.046574 6.820925 6.160857 4.055846 0.000000 26 H 6.820342 8.043806 7.761465 5.884379 2.027212 27 H 5.913265 7.567302 7.811180 6.743651 3.912808 28 H 4.055846 5.885223 6.519237 5.931299 4.406904 29 H 3.109230 3.498697 2.978135 2.569975 3.667130 30 H 4.260647 5.094516 4.625783 3.543689 2.432971 26 27 28 29 30 26 H 0.000000 27 H 2.663074 0.000000 28 H 3.912846 2.027207 0.000000 29 H 4.994667 4.928818 3.977437 0.000000 30 H 3.491964 3.590518 3.290038 1.682416 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 2.056359 -1.373175 -0.049662 2 6 0 0.833890 -0.700953 -0.037063 3 6 0 0.804719 0.693211 -0.011032 4 6 0 1.998410 1.415779 0.003610 5 6 0 3.220547 0.743641 -0.008508 6 6 0 3.249554 -0.650934 -0.035542 7 1 0 2.069298 -2.021837 0.801203 8 1 0 1.985836 2.064465 -0.847241 9 1 0 3.762178 1.087801 -0.864714 10 1 0 3.803580 -0.972342 0.821576 11 6 0 -1.999487 -1.373364 -0.048940 12 6 0 -3.221956 -0.701141 -0.036341 13 6 0 -3.251127 0.693023 -0.010311 14 6 0 -2.057436 1.415591 0.004332 15 6 0 -0.835298 0.743452 -0.007787 16 6 0 -0.806291 -0.651122 -0.034821 17 1 0 -1.986548 -2.022025 0.801925 18 1 0 -3.762945 -1.012511 -0.905409 19 1 0 -3.804431 1.013799 -0.868132 20 1 0 -2.070009 2.064277 -0.846520 21 1 0 -2.071121 2.031138 0.879440 22 1 0 -3.806075 0.981539 0.857843 23 1 0 -3.762876 -1.044735 0.820541 24 1 0 -1.986146 -1.988947 -0.924028 25 1 0 2.069699 -1.988759 -0.924750 26 1 0 3.803749 -0.938880 -0.904366 27 1 0 3.760876 1.054316 0.861219 28 1 0 1.984725 2.031326 0.878718 29 1 0 -0.801537 -0.803380 1.024280 30 1 0 0.860443 -1.059283 0.970804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5594508 0.5637693 0.4742635 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.885954780475 -2.594925531210 -0.093846803843 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.575823696244 -1.324609369348 -0.070038405930 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 1.520697985027 1.309978732799 -0.020848001596 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 3.776446755374 2.675434121987 0.006822247119 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 6.085952159936 1.405276948534 -0.016077821139 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 6.140767746719 -1.230086631522 -0.067165186756 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 3.910406151481 -3.820717910157 1.514054726123 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 3.752686679067 3.901273762394 -1.601053611381 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 7.109486825872 2.055645818842 -1.634073263445 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 7.187724395819 -1.837459536048 1.552554573003 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 -3.778482444272 -2.595281191018 -0.092483492639 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 -6.088613547400 -1.324965029301 -0.068675094728 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 -6.143739258617 1.309623072845 -0.019484690394 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 -3.887990488271 2.675078462034 0.008185558321 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 -1.578485083854 1.404921307474 -0.014714509584 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 -1.523669496926 -1.230442291476 -0.065801875554 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 -3.754031092164 -3.821073570110 1.515418037325 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 -7.110935035791 -1.913368990841 -1.710975821877 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 -7.189331954095 1.915802194343 -1.640532177945 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 -3.911750564578 3.900918102793 -1.599690319073 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 -3.913851304506 3.838294106571 1.661900402356 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 -7.192438661636 1.854839448015 1.621088616271 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 -7.110806032472 -1.974263155785 1.550598381985 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 -3.753272533462 -3.758565258077 -1.746160256335 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 3.911164691286 -3.758209598268 -1.747523567539 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 7.188044062702 -1.774226523045 -1.709004483936 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 7.107026358363 1.992368613131 1.627468042584 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 3.750585939138 3.838649766525 1.660537091154 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 -1.514686135295 -1.518168777190 1.935608846171 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 1.626001383650 -2.001754103875 1.834553244888 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 420.5564402925 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) = 0.469171132334 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0106 ********************************************************************** 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 -- -1.21402 -1.18971 -1.09273 -1.03631 -1.02836 Alpha occ. eigenvalues -- -0.95538 -0.86326 -0.81238 -0.76494 -0.73983 Alpha occ. eigenvalues -- -0.67373 -0.65367 -0.63347 -0.59965 -0.57361 Alpha occ. eigenvalues -- -0.56152 -0.55757 -0.55499 -0.52779 -0.52321 Alpha occ. eigenvalues -- -0.50392 -0.48290 -0.47847 -0.46189 -0.45505 Alpha occ. eigenvalues -- -0.41864 -0.39785 -0.39525 -0.39352 -0.38694 Alpha occ. eigenvalues -- -0.38241 -0.34898 -0.25203 Alpha virt. eigenvalues -- 0.03200 0.09754 0.11859 0.15606 0.16012 Alpha virt. eigenvalues -- 0.16554 0.17436 0.17570 0.18505 0.18606 Alpha virt. eigenvalues -- 0.19428 0.19517 0.19574 0.19614 0.20748 Alpha virt. eigenvalues -- 0.20841 0.21546 0.21653 0.22275 0.22718 Alpha virt. eigenvalues -- 0.22830 0.23733 0.24026 0.24049 0.24165 Alpha virt. eigenvalues -- 0.24691 0.25562 0.25748 0.25868 0.26045 Alpha virt. eigenvalues -- 0.26234 0.26436 0.26821 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21402 -1.18971 -1.09273 -1.03631 -1.02836 1 1 C 1S 0.28868 -0.27716 -0.05463 -0.40294 -0.12479 2 1PX -0.02010 -0.02859 0.13245 -0.01920 -0.06677 3 1PY 0.06953 -0.06889 0.01561 0.02168 0.01568 4 1PZ 0.02296 -0.01096 -0.02281 -0.01487 0.00203 5 2 C 1S 0.32924 -0.15868 -0.31110 -0.10813 0.09714 6 1PX 0.01884 -0.12004 0.09697 -0.13868 -0.05599 7 1PY 0.03064 -0.00126 -0.02553 0.13774 0.10646 8 1PZ 0.04985 -0.01477 -0.05330 -0.01803 0.00754 9 3 C 1S 0.23074 -0.12303 -0.14687 0.19079 0.22420 10 1PX 0.01125 -0.10237 0.12543 0.06375 -0.02643 11 1PY -0.09175 0.01959 0.14004 0.08310 -0.00844 12 1PZ 0.01255 -0.00236 -0.01352 0.00000 0.00311 13 4 C 1S 0.17832 -0.22038 0.19679 0.40854 0.15829 14 1PX 0.00933 -0.03934 0.10695 0.03858 -0.04864 15 1PY -0.06925 0.06701 -0.00648 -0.00109 -0.00774 16 1PZ 0.00237 -0.00016 -0.00369 -0.00015 0.00093 17 5 C 1S 0.21143 -0.28236 0.32121 0.26531 -0.00495 18 1PX -0.04800 0.05100 -0.01231 -0.07832 -0.05107 19 1PY -0.04728 0.05174 -0.01157 0.14203 0.07231 20 1PZ 0.00151 -0.00031 -0.00227 0.00180 0.00172 21 6 C 1S 0.24734 -0.30381 0.21473 -0.17995 -0.16145 22 1PX -0.06980 0.06376 0.03360 0.07992 0.00372 23 1PY 0.01863 -0.03414 0.08914 0.17243 0.03732 24 1PZ 0.00591 -0.00358 -0.00374 -0.00108 0.00088 25 7 H 1S 0.12758 -0.11350 -0.04223 -0.19654 -0.06051 26 8 H 1S 0.06361 -0.08170 0.08729 0.18457 0.07033 27 9 H 1S 0.07952 -0.11038 0.14233 0.12260 -0.00395 28 10 H 1S 0.09828 -0.12154 0.09146 -0.08680 -0.07728 29 11 C 1S 0.26815 0.27726 -0.04781 0.18519 -0.38463 30 1PX 0.01770 -0.03143 -0.13293 0.03630 0.07655 31 1PY 0.07030 0.07296 0.00690 0.00229 0.02604 32 1PZ 0.02035 0.01019 -0.02089 0.01032 -0.00474 33 12 C 1S 0.23319 0.30959 0.21587 0.00634 -0.27757 34 1PX 0.06484 0.06317 -0.03616 0.05651 -0.06411 35 1PY 0.02318 0.04085 0.08491 -0.09029 0.14672 36 1PZ 0.00560 0.00364 -0.00363 0.00122 0.00086 37 13 C 1S 0.20423 0.29383 0.31785 -0.19284 0.17146 38 1PX 0.04911 0.05673 0.01195 -0.01552 0.09070 39 1PY -0.04206 -0.04955 -0.01176 -0.04912 0.17044 40 1PZ 0.00176 0.00062 -0.00235 -0.00003 0.00332 41 14 C 1S 0.17485 0.23465 0.19403 -0.17266 0.41234 42 1PX -0.00582 -0.03518 -0.10513 0.06730 0.00885 43 1PY -0.06810 -0.07258 -0.00935 -0.00562 -0.00211 44 1PZ 0.00272 0.00052 -0.00433 0.00122 0.00103 45 15 C 1S 0.22601 0.14489 -0.14397 0.05059 0.29222 46 1PX -0.01034 -0.09889 -0.12329 0.07573 -0.03903 47 1PY -0.09386 -0.02919 0.13948 -0.07342 0.05044 48 1PZ 0.01309 0.00396 -0.01446 0.00345 0.00258 49 16 C 1S 0.32449 0.17340 -0.31573 0.16386 0.00149 50 1PX -0.01196 -0.11719 -0.09847 -0.04641 0.13158 51 1PY 0.03357 0.00914 -0.03053 -0.00501 0.17157 52 1PZ 0.05002 0.01668 -0.05482 0.01837 -0.00046 53 17 H 1S 0.11611 0.11128 -0.03637 0.08810 -0.18353 54 18 H 1S 0.08780 0.12082 0.09662 0.00085 -0.13043 55 19 H 1S 0.07670 0.11475 0.14101 -0.09054 0.07851 56 20 H 1S 0.06212 0.08706 0.08675 -0.07986 0.18608 57 21 H 1S 0.06544 0.08872 0.08358 -0.07899 0.18736 58 22 H 1S 0.07882 0.11609 0.13938 -0.08990 0.07866 59 23 H 1S 0.09231 0.12345 0.09225 0.00343 -0.13244 60 24 H 1S 0.09671 0.10192 -0.01535 0.07721 -0.17641 61 25 H 1S 0.10447 -0.10259 -0.01817 -0.17847 -0.06153 62 26 H 1S 0.09338 -0.11883 0.09608 -0.08261 -0.07720 63 27 H 1S 0.08160 -0.11160 0.14080 0.12202 -0.00365 64 28 H 1S 0.06666 -0.08295 0.08451 0.18489 0.07139 65 29 H 1S 0.18744 0.08839 -0.17671 0.08189 -0.01766 66 30 H 1S 0.18930 -0.08559 -0.17159 -0.09302 0.02223 6 7 8 9 10 O O O O O Eigenvalues -- -0.95538 -0.86326 -0.81238 -0.76494 -0.73983 1 1 C 1S -0.09450 0.23663 0.01914 0.02363 -0.20441 2 1PX 0.17958 -0.05283 0.23145 0.23545 -0.01660 3 1PY -0.00734 -0.07574 0.02510 -0.04886 0.20589 4 1PZ -0.01881 0.00469 -0.05388 -0.03877 0.00286 5 2 C 1S -0.23069 -0.07452 -0.16239 -0.20376 0.16369 6 1PX -0.10775 0.17228 0.02043 -0.08252 0.01556 7 1PY -0.02692 -0.16066 0.20119 0.03475 0.20952 8 1PZ -0.03008 -0.00131 -0.08472 -0.04467 0.00934 9 3 C 1S -0.22868 -0.09021 0.31463 0.06395 0.26292 10 1PX -0.13578 0.16699 -0.02922 0.08427 0.10790 11 1PY 0.01472 0.15383 0.11178 0.15098 -0.12230 12 1PZ -0.00630 0.00059 -0.02412 -0.00510 -0.00170 13 4 C 1S -0.23252 0.24923 0.07881 0.18220 -0.10286 14 1PX 0.11703 -0.02839 -0.25680 -0.16412 -0.18461 15 1PY 0.00711 0.07219 -0.00969 0.07589 -0.17807 16 1PZ -0.00316 0.00225 -0.01365 -0.00567 -0.00357 17 5 C 1S 0.18441 -0.13446 -0.25157 -0.22683 -0.05211 18 1PX 0.13681 -0.14015 -0.06124 -0.09710 0.01236 19 1PY -0.13056 0.13946 -0.12590 -0.03960 -0.21604 20 1PZ -0.00453 0.00290 -0.01604 -0.01160 -0.00406 21 6 C 1S 0.30622 -0.16972 0.20574 0.15857 0.13117 22 1PX 0.10741 -0.13421 -0.01022 -0.00045 0.06148 23 1PY 0.05262 -0.12276 -0.16290 -0.19756 0.10973 24 1PZ -0.00372 -0.00118 -0.02546 -0.02156 0.00275 25 7 H 1S -0.04689 0.13252 -0.02763 0.01000 -0.16865 26 8 H 1S -0.09933 0.13255 0.04118 0.11190 -0.10835 27 9 H 1S 0.09959 -0.07538 -0.14393 -0.13033 -0.06205 28 10 H 1S 0.15743 -0.09424 0.10349 0.09566 0.05609 29 11 C 1S 0.10362 0.26406 -0.00998 0.01292 0.21291 30 1PX 0.16080 0.04432 -0.19669 0.26638 -0.00739 31 1PY 0.01805 -0.07419 0.02294 0.04491 -0.20268 32 1PZ 0.01576 -0.00068 -0.04019 0.03955 -0.02104 33 12 C 1S -0.27488 -0.16125 0.18445 -0.20599 -0.12761 34 1PX 0.10776 0.15291 0.00075 0.01256 0.07105 35 1PY -0.05550 -0.13949 -0.12172 0.20495 -0.11213 36 1PZ 0.00315 -0.00342 -0.01933 0.02256 -0.01372 37 13 C 1S -0.19228 -0.16842 -0.20080 0.25753 0.04542 38 1PX 0.12173 0.14698 0.04353 -0.09709 0.01070 39 1PY 0.11699 0.14085 -0.11928 0.07573 0.21606 40 1PZ 0.00434 0.00192 -0.01344 0.01401 -0.00420 41 14 C 1S 0.19974 0.26218 0.04530 -0.18113 0.10894 42 1PX 0.11989 0.05007 0.22170 -0.21243 -0.18962 43 1PY -0.00554 0.07432 -0.00956 -0.07514 0.16863 44 1PZ 0.00384 0.00143 -0.01217 0.00867 -0.00528 45 15 C 1S 0.22278 -0.06203 0.29675 -0.13160 -0.25748 46 1PX -0.12389 -0.17951 0.04789 0.08110 0.09499 47 1PY -0.02659 0.15718 0.08028 -0.16004 0.11375 48 1PZ 0.00778 -0.00055 -0.02359 0.01117 -0.01072 49 16 C 1S 0.22204 -0.07814 -0.13161 0.21600 -0.14064 50 1PX -0.11339 -0.17979 -0.02097 -0.09743 0.04063 51 1PY 0.03191 -0.15768 0.19733 -0.07797 -0.20391 52 1PZ 0.02899 -0.00978 -0.07132 0.05237 -0.03609 53 17 H 1S 0.04735 0.14191 -0.03474 0.01074 0.16162 54 18 H 1S -0.14544 -0.09035 0.11037 -0.14197 -0.04865 55 19 H 1S -0.10341 -0.09425 -0.11519 0.14916 0.06071 56 20 H 1S 0.08339 0.13877 0.02270 -0.11058 0.11459 57 21 H 1S 0.08686 0.13927 0.01119 -0.10099 0.10744 58 22 H 1S -0.10179 -0.09527 -0.12627 0.16207 0.05274 59 23 H 1S -0.14207 -0.09145 0.09421 -0.12398 -0.06040 60 24 H 1S 0.03161 0.13897 0.00690 -0.02859 0.17587 61 25 H 1S -0.02691 0.12383 0.02904 0.04931 -0.16386 62 26 H 1S 0.16128 -0.09506 0.12474 0.11280 0.05540 63 27 H 1S 0.09792 -0.07527 -0.15731 -0.14129 -0.06221 64 28 H 1S -0.10241 0.13391 0.02868 0.10556 -0.10935 65 29 H 1S 0.10719 -0.01825 -0.12758 0.12561 -0.05788 66 30 H 1S -0.11430 0.01148 -0.16829 -0.11608 0.02179 11 12 13 14 15 O O O O O Eigenvalues -- -0.67373 -0.65367 -0.63347 -0.59965 -0.57361 1 1 C 1S -0.09077 0.03288 -0.00169 0.15439 -0.05543 2 1PX 0.04621 -0.01636 0.04239 0.08659 -0.19665 3 1PY -0.01859 0.02757 -0.25541 -0.13568 -0.14237 4 1PZ 0.27694 -0.25441 -0.04240 -0.07093 0.13930 5 2 C 1S -0.06012 0.02268 0.01575 -0.09354 0.07614 6 1PX -0.05380 0.03554 -0.25325 0.03083 0.02869 7 1PY -0.04012 0.01695 -0.07302 0.15475 -0.06543 8 1PZ 0.23013 -0.10940 0.00739 -0.16767 0.08926 9 3 C 1S -0.01982 0.00781 0.00369 0.14952 0.08744 10 1PX 0.01619 0.01446 -0.21410 -0.17653 -0.01554 11 1PY 0.08056 -0.02883 0.06346 -0.05293 0.07582 12 1PZ 0.14162 -0.06414 -0.01562 -0.00494 -0.01602 13 4 C 1S 0.04441 -0.01878 0.03358 -0.09565 -0.00623 14 1PX -0.06281 0.01718 0.01662 0.08238 -0.19769 15 1PY 0.06062 -0.03886 0.26270 -0.07933 0.17922 16 1PZ 0.18630 -0.19385 -0.05999 0.16572 -0.14042 17 5 C 1S -0.06303 0.02244 -0.02600 0.11740 -0.04391 18 1PX 0.01540 -0.01688 0.18040 0.05771 0.29028 19 1PY -0.03741 0.00353 0.16038 0.13863 0.00647 20 1PZ 0.23188 -0.28224 -0.08834 0.23626 -0.14105 21 6 C 1S 0.06931 -0.02056 0.00220 -0.12908 -0.00894 22 1PX 0.08903 -0.04611 0.21393 -0.13571 0.32680 23 1PY -0.04053 0.02838 -0.16402 -0.03740 -0.00313 24 1PZ 0.26555 -0.30688 -0.08465 0.12959 0.00165 25 7 H 1S 0.11249 -0.13113 0.08701 0.08718 0.11747 26 8 H 1S -0.04938 0.07473 0.15458 -0.16462 0.15366 27 9 H 1S -0.15012 0.15269 0.13475 -0.02412 0.16522 28 10 H 1S 0.20689 -0.19268 0.06764 -0.02794 0.11963 29 11 C 1S -0.06943 -0.02874 -0.00104 0.13283 0.07925 30 1PX -0.04593 -0.01914 -0.03437 -0.07267 -0.15174 31 1PY -0.02977 -0.01869 -0.24996 -0.14958 0.08779 32 1PZ 0.25415 0.26502 -0.03422 -0.05448 -0.12847 33 12 C 1S 0.05544 0.01898 0.00515 -0.11591 -0.02517 34 1PX -0.07338 -0.03235 -0.20125 0.09448 0.30960 35 1PY -0.04862 -0.02943 -0.17398 -0.04828 0.07704 36 1PZ 0.24651 0.32544 -0.06592 0.11611 0.02141 37 13 C 1S -0.05354 -0.02286 -0.02893 0.09992 0.07957 38 1PX -0.01525 -0.00681 -0.18073 -0.07906 0.22287 39 1PY -0.01971 -0.00432 0.15091 0.13915 -0.02860 40 1PZ 0.22053 0.30729 -0.06793 0.20492 0.15240 41 14 C 1S 0.04089 0.01871 0.03679 -0.08106 -0.02661 42 1PX 0.03916 0.00810 -0.02886 -0.06903 -0.10661 43 1PY 0.06826 0.03198 0.26161 -0.04951 -0.22888 44 1PZ 0.18048 0.21721 -0.04541 0.13945 0.12915 45 15 C 1S -0.03487 -0.02093 0.00238 0.14939 0.00631 46 1PX -0.00723 -0.00061 0.21097 0.18101 0.01200 47 1PY 0.07790 0.02188 0.06825 -0.05098 -0.00665 48 1PZ 0.14023 0.08076 -0.01147 -0.01073 -0.00543 49 16 C 1S -0.06367 -0.02411 0.01634 -0.08140 -0.11649 50 1PX 0.04908 0.02511 0.25228 -0.01753 -0.02469 51 1PY -0.04173 -0.01179 -0.06475 0.14861 0.05423 52 1PZ 0.22400 0.12344 0.00756 -0.15570 -0.11947 53 17 H 1S 0.11206 0.13267 0.08773 0.09266 -0.07687 54 18 H 1S -0.07163 -0.14831 0.14338 -0.13895 -0.15091 55 19 H 1S -0.13610 -0.16985 0.11977 -0.00881 -0.13725 56 20 H 1S -0.04600 -0.09006 0.14852 -0.13033 -0.18027 57 21 H 1S 0.13717 0.13508 0.09653 0.02249 -0.03302 58 22 H 1S 0.09423 0.15529 0.04464 0.21474 0.03397 59 23 H 1S 0.18721 0.19708 0.07731 -0.01049 -0.13006 60 24 H 1S -0.15242 -0.14502 0.11565 0.14809 0.06936 61 25 H 1S 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1S 0.01098 -0.08231 0.02342 0.03249 -0.09852 30 1PX -0.02531 -0.00056 -0.00687 -0.00402 0.03000 31 1PY -0.06220 -0.15963 -0.02662 -0.07724 0.19490 32 1PZ -0.11027 0.00130 0.14176 0.35988 0.02717 33 12 C 1S 0.02610 0.02528 -0.00417 0.00117 -0.05691 34 1PX 0.04805 0.17489 0.00348 0.02920 -0.01165 35 1PY 0.10700 0.11465 0.02321 0.03498 -0.05553 36 1PZ -0.08060 0.08958 -0.11159 -0.26845 0.04299 37 13 C 1S -0.06592 -0.09500 -0.01165 -0.00713 -0.02780 38 1PX -0.07475 -0.16145 -0.00581 -0.05181 0.07375 39 1PY 0.08804 0.08515 0.01305 0.02203 -0.09106 40 1PZ 0.10857 -0.03883 -0.05807 -0.13769 -0.09126 41 14 C 1S -0.01173 0.03935 0.00258 0.05457 -0.02538 42 1PX 0.06894 0.04253 0.01869 0.02406 -0.10167 43 1PY -0.21818 -0.29232 -0.03630 -0.06158 0.14785 44 1PZ 0.09130 -0.07475 0.14697 0.36277 0.08952 45 15 C 1S 0.08657 -0.12805 -0.02238 -0.10670 0.18351 46 1PX 0.24395 0.24052 0.02664 0.04572 -0.13077 47 1PY -0.17146 0.08665 -0.00988 0.07860 -0.09988 48 1PZ -0.05595 0.04611 -0.00765 -0.04098 -0.01463 49 16 C 1S -0.09119 0.03355 -0.00678 0.06375 -0.16368 50 1PX -0.08951 -0.18652 -0.01129 -0.01214 0.10223 51 1PY -0.15258 0.11970 0.00388 0.10229 -0.12624 52 1PZ 0.07214 -0.11493 -0.02172 -0.07779 -0.06014 53 17 H 1S 0.04323 -0.04265 -0.13633 -0.33023 0.12184 54 18 H 1S -0.03048 0.16917 -0.07750 -0.18888 0.04019 55 19 H 1S 0.06751 -0.07533 -0.04558 -0.13336 0.00489 56 20 H 1S 0.22049 0.08511 0.13776 0.28772 0.00283 57 21 H 1S 0.06055 0.19078 -0.10133 -0.29549 -0.12795 58 22 H 1S -0.11045 -0.00932 0.04682 0.08422 0.13742 59 23 H 1S 0.10568 0.02554 0.09774 0.22971 -0.02453 60 24 H 1S -0.14127 -0.03516 0.08628 0.23194 0.17723 61 25 H 1S 0.27826 0.00602 0.22538 -0.10166 0.25092 62 26 H 1S 0.15746 -0.20158 -0.20250 0.08814 0.07779 63 27 H 1S 0.19230 -0.00810 0.05952 -0.01067 0.20634 64 28 H 1S 0.09702 -0.21670 -0.26649 0.12525 -0.09515 65 29 H 1S -0.04254 0.13402 0.01688 0.04793 0.09131 66 30 H 1S 0.20915 -0.18669 0.09051 -0.02554 0.12374 56 57 58 59 60 V V V V V Eigenvalues -- 0.24026 0.24049 0.24165 0.24691 0.25562 1 1 C 1S -0.05630 0.04184 0.06925 0.04326 0.03668 2 1PX 0.03535 -0.01593 -0.06562 -0.19936 0.11382 3 1PY 0.07395 -0.02466 -0.04952 0.02786 0.00021 4 1PZ 0.11292 0.13611 -0.09927 0.01408 -0.01985 5 2 C 1S -0.09964 0.04784 0.04822 -0.25526 0.25781 6 1PX 0.01915 -0.04128 -0.04832 -0.08951 -0.04922 7 1PY -0.09142 0.06949 0.06942 0.02683 0.01477 8 1PZ -0.06150 -0.01902 0.07322 -0.12787 0.16035 9 3 C 1S 0.11693 -0.06151 -0.07514 -0.00911 -0.08708 10 1PX 0.04924 0.00720 -0.03282 -0.02567 -0.02713 11 1PY -0.04776 0.03741 0.00296 -0.16907 0.11206 12 1PZ 0.01248 0.05762 -0.03662 0.01326 -0.02139 13 4 C 1S -0.08989 0.03475 0.09379 0.12021 0.12819 14 1PX 0.07162 -0.02902 -0.07623 -0.14922 0.02664 15 1PY 0.01135 0.01962 0.02726 0.10067 0.02496 16 1PZ -0.13784 -0.31320 0.12002 -0.02906 0.01035 17 5 C 1S -0.07292 0.05696 0.10062 0.22538 -0.00294 18 1PX -0.06197 0.02944 0.05714 0.07532 0.04580 19 1PY -0.06743 0.01240 0.07122 0.12744 -0.09998 20 1PZ 0.18192 0.35041 -0.13849 0.02466 -0.01275 21 6 C 1S -0.10756 0.01494 0.13521 0.29566 -0.25452 22 1PX -0.03200 0.01178 0.05677 0.12029 -0.07812 23 1PY 0.03072 -0.01117 -0.05491 -0.15939 0.05610 24 1PZ -0.15508 -0.26524 0.11541 -0.03241 0.02106 25 7 H 1S -0.02445 -0.12516 0.01803 -0.04049 0.01989 26 8 H 1S -0.05413 -0.26522 0.01710 -0.13655 -0.08207 27 9 H 1S 0.21556 0.20864 -0.19605 -0.16229 -0.00415 28 10 H 1S 0.19006 0.17605 -0.19188 -0.22411 0.16855 29 11 C 1S 0.04883 -0.09633 -0.12073 0.03071 -0.05489 30 1PX 0.02036 -0.04683 -0.09496 0.13864 0.16008 31 1PY -0.02845 0.10862 0.11772 0.04649 0.04253 32 1PZ 0.16806 -0.00783 0.17363 0.02188 0.04318 33 12 C 1S 0.02176 -0.12107 -0.21928 0.18263 0.27063 34 1PX -0.01473 0.03811 0.07785 -0.07609 -0.07655 35 1PY -0.01511 0.03893 0.08486 -0.11980 -0.11306 36 1PZ -0.29311 0.07593 -0.18606 -0.02670 -0.03258 37 13 C 1S 0.06504 -0.12527 -0.17706 0.16422 0.10586 38 1PX -0.03525 0.09303 0.11707 -0.05948 0.01050 39 1PY 0.01498 -0.07967 -0.12442 0.07129 0.11691 40 1PZ 0.34103 -0.11380 0.19293 0.01357 0.01280 41 14 C 1S 0.04012 -0.11391 -0.16091 0.09248 -0.11295 42 1PX 0.03242 -0.10293 -0.14441 0.09111 0.06590 43 1PY 0.02248 0.00270 -0.01646 0.08612 0.01081 44 1PZ -0.27690 0.12061 -0.14685 -0.01129 -0.00802 45 15 C 1S -0.05443 0.16043 0.16318 0.01749 0.09910 46 1PX -0.00017 -0.05901 -0.08944 0.02826 -0.02011 47 1PY 0.02987 -0.06994 -0.03140 -0.12176 -0.16813 48 1PZ 0.03966 -0.03709 0.03626 -0.00169 0.01278 49 16 C 1S 0.03435 -0.12108 -0.10391 -0.18981 -0.33745 50 1PX 0.03669 -0.02161 -0.03542 0.08551 -0.02534 51 1PY 0.06244 -0.13950 -0.14127 -0.01466 -0.05113 52 1PZ -0.02249 -0.04064 -0.11079 -0.09349 -0.21688 53 17 H 1S -0.15874 0.10302 -0.00856 -0.02153 -0.00103 54 18 H 1S -0.23617 0.14550 0.03575 -0.17877 -0.22652 55 19 H 1S 0.19447 0.04450 0.31472 -0.11757 -0.06790 56 20 H 1S -0.24151 0.15421 -0.00547 -0.09986 0.06195 57 21 H 1S 0.17409 -0.02565 0.20679 -0.07934 0.06866 58 22 H 1S -0.30514 0.20759 0.02858 -0.13390 -0.08173 59 23 H 1S 0.19146 0.03445 0.30419 -0.14127 -0.18226 60 24 H 1S 0.08451 0.10215 0.25415 0.02253 0.08448 61 25 H 1S 0.15012 0.06565 -0.13323 0.00883 -0.04224 62 26 H 1S -0.03466 -0.20830 -0.02625 -0.27055 0.19910 63 27 H 1S -0.05492 -0.30488 0.00897 -0.19201 0.01065 64 28 H 1S 0.15312 0.20531 -0.15716 -0.09085 -0.09094 65 29 H 1S -0.00375 0.07785 0.11609 0.14528 0.34723 66 30 H 1S 0.07826 -0.01331 -0.07500 0.21366 -0.27674 61 62 63 64 65 V V V V V Eigenvalues -- 0.25748 0.25868 0.26045 0.26234 0.26436 1 1 C 1S -0.27291 0.21127 0.38192 -0.21005 -0.10112 2 1PX 0.06375 -0.01075 0.02763 -0.00628 0.00612 3 1PY 0.10125 -0.08039 -0.02213 0.00327 -0.01917 4 1PZ 0.04286 -0.03231 -0.05474 0.02817 0.01565 5 2 C 1S 0.09858 0.01170 -0.21369 0.15495 0.08692 6 1PX 0.11688 -0.09387 -0.11548 0.06492 0.04902 7 1PY -0.07692 0.09751 0.03046 -0.01410 0.01825 8 1PZ 0.04926 -0.01692 -0.10459 0.09290 0.01747 9 3 C 1S -0.04662 -0.04626 0.00495 -0.06172 -0.10232 10 1PX -0.08169 0.03237 -0.02169 -0.02583 -0.09954 11 1PY -0.05264 0.06631 -0.12038 0.06550 -0.01138 12 1PZ -0.00579 0.00508 0.00840 -0.00933 0.00168 13 4 C 1S 0.12579 0.03394 0.21860 0.09974 0.32201 14 1PX -0.11912 0.06963 -0.02148 0.04292 0.01837 15 1PY 0.07825 -0.02804 0.12216 -0.02188 0.03546 16 1PZ 0.00045 -0.00525 -0.00771 -0.00340 -0.01526 17 5 C 1S 0.36844 -0.24857 0.06223 -0.19865 -0.23203 18 1PX 0.16631 -0.07576 0.04454 -0.01192 0.03162 19 1PY -0.02564 -0.02297 -0.12049 0.00817 -0.04947 20 1PZ -0.00725 0.00458 -0.01037 0.01101 0.01217 21 6 C 1S -0.20840 0.05195 -0.34552 0.20081 0.10539 22 1PX -0.14791 0.06911 -0.00475 -0.00853 -0.02076 23 1PY -0.12797 0.10296 0.06589 0.00406 0.03306 24 1PZ -0.00805 0.00963 0.03358 -0.01854 -0.01117 25 7 H 1S 0.16621 -0.12660 -0.21086 0.12109 0.04406 26 8 H 1S -0.09720 -0.01829 -0.18193 -0.05594 -0.21327 27 9 H 1S -0.26919 0.17741 -0.03272 0.12789 0.14708 28 10 H 1S 0.14865 -0.03884 0.19276 -0.10345 -0.04460 29 11 C 1S -0.10865 -0.22614 0.20346 0.38693 -0.28979 30 1PX -0.07631 -0.05309 -0.01552 -0.00425 0.00242 31 1PY 0.04411 0.12334 -0.03549 -0.04445 0.00977 32 1PZ 0.01125 0.03063 -0.02776 -0.03945 0.03517 33 12 C 1S -0.21585 -0.24754 -0.11975 -0.26507 0.22191 34 1PX 0.10881 0.14197 -0.01275 -0.02175 0.04130 35 1PY -0.03653 -0.13052 0.07491 0.07230 0.00288 36 1PZ 0.00467 -0.00061 0.01446 0.02318 -0.02246 37 13 C 1S 0.18410 0.41828 -0.12196 0.01181 -0.27366 38 1PX -0.10471 -0.14996 0.00094 -0.02261 -0.03964 39 1PY -0.06206 -0.03065 -0.08125 -0.09692 -0.03282 40 1PZ -0.00605 -0.01237 -0.00073 -0.00619 0.01708 41 14 C 1S 0.14246 0.05612 0.19230 0.20038 0.35446 42 1PX 0.05623 0.11714 -0.03237 0.01378 -0.02123 43 1PY 0.05942 0.08983 0.05728 0.09744 0.02468 44 1PZ -0.00291 0.00527 -0.00535 -0.00722 -0.01722 45 15 C 1S -0.06662 0.02630 -0.01429 0.01801 -0.09847 46 1PX 0.05922 0.06919 0.03419 0.04228 0.13856 47 1PY 0.00040 -0.10727 -0.03234 -0.12897 -0.00654 48 1PZ 0.00073 -0.00555 -0.00250 0.00510 0.00223 49 16 C 1S 0.10781 -0.02165 -0.06840 -0.23605 0.12990 50 1PX -0.04850 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0.10203 7 1PY -0.07567 8 1PZ -0.03294 9 3 C 1S 0.03126 10 1PX -0.22830 11 1PY -0.15306 12 1PZ 0.00241 13 4 C 1S 0.44313 14 1PX 0.00646 15 1PY 0.08754 16 1PZ -0.01732 17 5 C 1S -0.19516 18 1PX 0.07395 19 1PY -0.08305 20 1PZ 0.00970 21 6 C 1S 0.04692 22 1PX -0.03992 23 1PY 0.01561 24 1PZ -0.00774 25 7 H 1S 0.04170 26 8 H 1S -0.29850 27 9 H 1S 0.11740 28 10 H 1S -0.01145 29 11 C 1S 0.08289 30 1PX -0.01637 31 1PY -0.02286 32 1PZ -0.01276 33 12 C 1S -0.04450 34 1PX -0.03177 35 1PY -0.00554 36 1PZ 0.00739 37 13 C 1S 0.14794 38 1PX 0.06275 39 1PY 0.06793 40 1PZ -0.00754 41 14 C 1S -0.37691 42 1PX -0.00394 43 1PY -0.07689 44 1PZ 0.01325 45 15 C 1S -0.04267 46 1PX -0.21325 47 1PY 0.15501 48 1PZ 0.00061 49 16 C 1S 0.11921 50 1PX 0.08149 51 1PY 0.07683 52 1PZ 0.04767 53 17 H 1S -0.03809 54 18 H 1S 0.02353 55 19 H 1S -0.08781 56 20 H 1S 0.25156 57 21 H 1S 0.22853 58 22 H 1S -0.07540 59 23 H 1S 0.01382 60 24 H 1S -0.06318 61 25 H 1S 0.06867 62 26 H 1S -0.02193 63 27 H 1S 0.10166 64 28 H 1S -0.26878 65 29 H 1S -0.08481 66 30 H 1S 0.06034 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02571 2 1PX 0.02041 0.97855 3 1PY -0.05104 0.00088 1.08969 4 1PZ 0.00523 -0.01536 0.02392 1.15173 5 2 C 1S 0.23831 -0.43331 0.27544 -0.04267 1.04314 6 1PX 0.34615 -0.40178 0.32987 0.00658 -0.01898 7 1PY -0.20322 0.35742 -0.10736 0.02448 -0.00053 8 1PZ -0.15483 0.21728 -0.09224 0.05145 -0.05027 9 3 C 1S 0.00003 0.00038 -0.01273 -0.00347 0.24628 10 1PX -0.00371 0.00592 0.01128 0.00121 0.04650 11 1PY -0.00013 -0.01383 0.01566 0.00324 -0.46149 12 1PZ -0.00924 0.01874 -0.00831 -0.01872 -0.00856 13 4 C 1S -0.02118 -0.01679 -0.01931 -0.00108 -0.00335 14 1PX -0.01726 -0.01933 -0.01976 0.00078 0.00575 15 1PY 0.01997 0.01732 0.01746 0.00053 0.01618 16 1PZ 0.00550 -0.00717 0.00415 0.00321 -0.00352 17 5 C 1S 0.00768 0.00876 -0.00391 -0.00217 -0.03355 18 1PX 0.01128 0.01282 -0.00184 0.00083 0.02498 19 1PY -0.00733 0.00943 0.01671 0.00335 0.01820 20 1PZ -0.00089 0.00093 -0.00029 0.00005 0.00057 21 6 C 1S 0.22384 0.35616 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C 0.000000 4.258252 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.082231 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.134510 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.874570 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862380 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 0.863068 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.845597 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854568 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867552 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868437 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849803 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 0.850695 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.861391 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.868418 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.853113 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.846514 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828771 Mulliken charges: 1 1 C -0.245678 2 C -0.207232 3 C -0.041332 4 C -0.273842 5 C -0.255560 6 C -0.260473 7 H 0.120314 8 H 0.154534 9 H 0.135956 10 H 0.132345 11 C -0.272265 12 C -0.255711 13 C -0.261186 14 C -0.258252 15 C -0.082231 16 C -0.134510 17 H 0.125430 18 H 0.137620 19 H 0.136932 20 H 0.154403 21 H 0.145432 22 H 0.132448 23 H 0.131563 24 H 0.150197 25 H 0.149305 26 H 0.138609 27 H 0.131582 28 H 0.146887 29 H 0.153486 30 H 0.171229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023941 2 C -0.036002 3 C -0.041332 4 C 0.027578 5 C 0.011978 6 C 0.010481 11 C 0.003362 12 C 0.013472 13 C 0.008194 14 C 0.041583 15 C -0.082231 16 C 0.018976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0468 Y= -0.6063 Z= 1.4996 Tot= 1.6182 N-N= 4.205564402925D+02 E-N=-7.539581769405D+02 KE=-4.438845567581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.214018 -1.275864 2 O -1.189710 -1.242225 3 O -1.092735 -1.143462 4 O -1.036306 -1.087538 5 O -1.028358 -1.080499 6 O -0.955376 -0.998153 7 O -0.863264 -0.890579 8 O -0.812384 -0.845011 9 O -0.764935 -0.795248 10 O -0.739833 -0.770233 11 O -0.673733 -0.708783 12 O -0.653667 -0.685858 13 O -0.633474 -0.647454 14 O -0.599648 -0.647159 15 O -0.573615 -0.591483 16 O -0.561519 -0.593913 17 O -0.557567 -0.557778 18 O -0.554989 -0.590226 19 O -0.527788 -0.572545 20 O -0.523206 -0.568422 21 O -0.503918 -0.492520 22 O -0.482895 -0.534664 23 O -0.478470 -0.495683 24 O -0.461887 -0.479450 25 O -0.455051 -0.470903 26 O -0.418639 -0.467036 27 O -0.397847 -0.426367 28 O -0.395246 -0.460337 29 O -0.393520 -0.444515 30 O -0.386942 -0.416020 31 O -0.382410 -0.432248 32 O -0.348975 -0.419476 33 O -0.252027 -0.362575 34 V 0.031997 -0.324448 35 V 0.097536 -0.284970 36 V 0.118591 -0.277642 37 V 0.156059 -0.216535 38 V 0.160122 -0.227362 39 V 0.165545 -0.209806 40 V 0.174358 -0.204906 41 V 0.175702 -0.227715 42 V 0.185054 -0.186664 43 V 0.186064 -0.200945 44 V 0.194281 -0.272515 45 V 0.195166 -0.267386 46 V 0.195737 -0.211352 47 V 0.196141 -0.221118 48 V 0.207482 -0.250166 49 V 0.208406 -0.253106 50 V 0.215464 -0.251358 51 V 0.216535 -0.236124 52 V 0.222749 -0.210839 53 V 0.227178 -0.245416 54 V 0.228304 -0.244900 55 V 0.237330 -0.227859 56 V 0.240258 -0.233528 57 V 0.240485 -0.234871 58 V 0.241646 -0.240183 59 V 0.246908 -0.237015 60 V 0.255617 -0.245886 61 V 0.257484 -0.241214 62 V 0.258682 -0.237515 63 V 0.260446 -0.253209 64 V 0.262336 -0.255078 65 V 0.264358 -0.255121 66 V 0.268206 -0.234881 Total kinetic energy from orbitals=-4.438845567581D+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 -0.000271334 -0.130644339 0.069080261 2 6 0.120899818 0.003877560 -0.003531516 3 6 0.196572088 0.052448111 0.018734494 4 6 0.074596030 0.098509502 -0.002687119 5 6 -0.087104810 0.050858200 -0.000526531 6 6 -0.089743710 -0.048144423 0.000292364 7 1 -0.003926811 -0.034648343 -0.023151282 8 1 0.005381268 0.029099836 0.025257123 9 1 -0.025268828 0.015658958 0.024168779 10 1 -0.025891004 -0.015079483 -0.023902341 11 6 -0.016936435 -0.131201780 0.055835383 12 6 0.087971631 -0.051480313 0.000250547 13 6 0.087694061 0.049041344 -0.000264744 14 6 -0.074333124 0.100975137 -0.003936756 15 6 -0.213541525 0.034564376 0.032606890 16 6 -0.101375844 -0.015295665 -0.006629863 17 1 0.000168289 -0.032653696 -0.022493020 18 1 0.025281419 -0.015556923 0.024304150 19 1 0.025560396 0.015023116 0.024222783 20 1 -0.004874689 0.029123274 0.025392828 21 1 -0.003547336 0.030058226 -0.024732764 22 1 0.025767556 0.015085365 -0.023888409 23 1 0.025460933 -0.015807706 -0.023892638 24 1 -0.000909446 -0.031225874 0.026238233 25 1 -0.000173633 -0.031606585 0.026764336 26 1 -0.025689677 -0.014786671 0.024373769 27 1 -0.025378423 0.015687463 -0.023960686 28 1 0.004558715 0.029810114 -0.024709109 29 1 -0.018333340 -0.004389815 -0.083599530 30 1 0.037387766 0.002701032 -0.085615632 ------------------------------------------------------------------- Cartesian Forces: Max 0.213541525 RMS 0.054762668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175562518 RMS 0.040167320 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 --- 0.01137 0.01310 0.01712 0.01767 0.01873 Eigenvalues --- 0.02153 0.02155 0.02155 0.02155 0.03139 Eigenvalues --- 0.03357 0.03702 0.03787 0.03910 0.04443 Eigenvalues --- 0.04443 0.04552 0.04662 0.04664 0.06046 Eigenvalues --- 0.06046 0.06176 0.06182 0.06339 0.06339 Eigenvalues --- 0.06720 0.06724 0.08741 0.09031 0.09345 Eigenvalues --- 0.09676 0.10236 0.10237 0.10237 0.10238 Eigenvalues --- 0.10238 0.10239 0.11022 0.11023 0.11217 Eigenvalues --- 0.11414 0.12567 0.12795 0.13390 0.13393 Eigenvalues --- 0.21170 0.22123 0.22123 0.22286 0.22663 Eigenvalues --- 0.22730 0.24262 0.24541 0.24889 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 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37396 0.41933 0.42230 Eigenvalues --- 0.42342 0.44769 0.46412 0.46420 0.46453 Eigenvalues --- 0.46456 0.46466 0.46484 0.46497 RFO step: Lambda=-4.06588936D-01 EMin= 1.13728394D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04183019 RMS(Int)= 0.00022053 Iteration 2 RMS(Cart)= 0.00038472 RMS(Int)= 0.00007343 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.17226 0.00000 0.08520 0.08524 2.72171 R2 2.63584 0.16502 0.00000 0.08244 0.08256 2.71840 R3 2.02201 0.03919 0.00000 0.02167 0.02167 2.04368 R4 2.02201 0.04026 0.00000 0.02226 0.02226 2.04427 R5 2.63562 0.10737 0.00000 0.05224 0.05211 2.68773 R6 3.10093 -0.02787 0.00000 -0.01965 -0.01939 3.08153 R7 2.02201 0.07947 0.00000 0.04395 0.04395 2.06595 R8 2.63697 0.08480 0.00000 0.04107 0.04096 2.67793 R9 3.10064 -0.12887 0.00000 -0.08953 -0.08978 3.01086 R10 2.63584 0.16921 0.00000 0.08361 0.08357 2.71941 R11 2.02201 0.03761 0.00000 0.02080 0.02080 2.04281 R12 2.02201 0.03758 0.00000 0.02078 0.02078 2.04279 R13 2.63643 0.17264 0.00000 0.08624 0.08632 2.72275 R14 2.02201 0.03707 0.00000 0.02050 0.02050 2.04251 R15 2.02201 0.03695 0.00000 0.02043 0.02043 2.04244 R16 2.02201 0.03699 0.00000 0.02045 0.02045 2.04246 R17 2.02201 0.03718 0.00000 0.02056 0.02056 2.04256 R18 2.63647 0.16385 0.00000 0.08188 0.08199 2.71846 R19 2.63584 0.15389 0.00000 0.07602 0.07606 2.71190 R20 2.02201 0.03745 0.00000 0.02071 0.02071 2.04271 R21 2.02201 0.03962 0.00000 0.02191 0.02191 2.04392 R22 2.63562 0.17556 0.00000 0.08763 0.08770 2.72332 R23 2.02201 0.03715 0.00000 0.02054 0.02054 2.04255 R24 2.02201 0.03698 0.00000 0.02045 0.02045 2.04246 R25 2.63697 0.17127 0.00000 0.08478 0.08474 2.72171 R26 2.02201 0.03705 0.00000 0.02049 0.02049 2.04249 R27 2.02201 0.03692 0.00000 0.02042 0.02042 2.04242 R28 2.63584 0.08272 0.00000 0.04004 0.03993 2.67576 R29 2.02201 0.03766 0.00000 0.02083 0.02083 2.04283 R30 2.02201 0.03768 0.00000 0.02084 0.02084 2.04284 R31 2.63643 0.11011 0.00000 0.05351 0.05349 2.68992 R32 2.02201 0.08356 0.00000 0.04621 0.04621 2.06821 A1 2.09437 -0.02825 0.00000 -0.01811 -0.01795 2.07642 A2 1.87078 0.01196 0.00000 0.00825 0.00819 1.87898 A3 1.87078 0.00951 0.00000 0.00645 0.00644 1.87723 A4 1.87078 0.00724 0.00000 0.00453 0.00456 1.87534 A5 1.87078 0.01002 0.00000 0.00661 0.00655 1.87733 A6 1.87699 -0.01002 0.00000 -0.00761 -0.00763 1.86935 A7 2.09455 0.01475 0.00000 0.00956 0.00944 2.10399 A8 2.66915 -0.00622 0.00000 -0.00307 -0.00314 2.66602 A9 1.39530 0.02511 0.00000 0.02305 0.02311 1.41841 A10 1.51949 -0.00852 0.00000 -0.00648 -0.00635 1.51313 A11 1.89409 -0.00768 0.00000 -0.00669 -0.00688 1.88721 A12 1.60449 -0.01931 0.00000 -0.01645 -0.01648 1.58801 A13 2.09429 0.02722 0.00000 0.01550 0.01542 2.10972 A14 1.62237 0.01109 0.00000 0.00806 0.00786 1.63023 A15 2.56652 -0.03831 0.00000 -0.02356 -0.02329 2.54323 A16 2.09429 -0.01021 0.00000 -0.00842 -0.00861 2.08568 A17 1.87080 0.00091 0.00000 0.00062 0.00071 1.87151 A18 1.87080 0.00049 0.00000 0.00058 0.00065 1.87145 A19 1.87080 0.00515 0.00000 0.00419 0.00424 1.87504 A20 1.87080 0.01029 0.00000 0.00861 0.00866 1.87946 A21 1.87700 -0.00698 0.00000 -0.00589 -0.00593 1.87107 A22 2.09448 0.00134 0.00000 0.00220 0.00221 2.09668 A23 1.87076 -0.00094 0.00000 -0.00113 -0.00112 1.86964 A24 1.87076 0.00162 0.00000 0.00125 0.00123 1.87199 A25 1.87076 0.00031 0.00000 -0.00012 -0.00014 1.87062 A26 1.87076 0.00174 0.00000 0.00140 0.00141 1.87217 A27 1.87697 -0.00493 0.00000 -0.00445 -0.00445 1.87252 A28 2.09440 -0.00485 0.00000 -0.00073 -0.00056 2.09384 A29 1.87078 0.00101 0.00000 0.00001 -0.00004 1.87074 A30 1.87078 0.00346 0.00000 0.00192 0.00185 1.87263 A31 1.87078 0.00437 0.00000 0.00279 0.00275 1.87353 A32 1.87078 0.00121 0.00000 0.00008 0.00001 1.87079 A33 1.87698 -0.00574 0.00000 -0.00474 -0.00472 1.87226 A34 2.09437 -0.03327 0.00000 -0.02161 -0.02141 2.07295 A35 1.87078 0.01180 0.00000 0.00797 0.00797 1.87876 A36 1.87078 0.01033 0.00000 0.00679 0.00674 1.87752 A37 1.87078 0.01056 0.00000 0.00691 0.00689 1.87768 A38 1.87078 0.01171 0.00000 0.00796 0.00792 1.87871 A39 1.87699 -0.01036 0.00000 -0.00768 -0.00771 1.86928 A40 2.09455 -0.00636 0.00000 -0.00169 -0.00151 2.09304 A41 1.87074 0.00362 0.00000 0.00197 0.00189 1.87264 A42 1.87074 0.00165 0.00000 0.00043 0.00040 1.87114 A43 1.87074 0.00141 0.00000 0.00011 0.00006 1.87081 A44 1.87074 0.00517 0.00000 0.00340 0.00334 1.87408 A45 1.87696 -0.00596 0.00000 -0.00486 -0.00484 1.87212 A46 2.09429 0.00336 0.00000 0.00382 0.00383 2.09812 A47 1.87080 -0.00021 0.00000 -0.00051 -0.00052 1.87028 A48 1.87080 0.00115 0.00000 0.00093 0.00093 1.87173 A49 1.87080 -0.00133 0.00000 -0.00146 -0.00144 1.86936 A50 1.87080 0.00072 0.00000 0.00056 0.00053 1.87133 A51 1.87700 -0.00465 0.00000 -0.00427 -0.00427 1.87273 A52 2.09429 -0.01097 0.00000 -0.00868 -0.00885 2.08544 A53 1.87080 0.00659 0.00000 0.00516 0.00524 1.87604 A54 1.87080 0.00928 0.00000 0.00778 0.00780 1.87860 A55 1.87080 0.00081 0.00000 0.00050 0.00058 1.87138 A56 1.87080 0.00102 0.00000 0.00083 0.00090 1.87171 A57 1.87700 -0.00704 0.00000 -0.00589 -0.00593 1.87106 A58 2.66936 -0.04473 0.00000 -0.02778 -0.02756 2.64180 A59 1.51935 0.02733 0.00000 0.01851 0.01837 1.53771 A60 2.09448 0.01741 0.00000 0.00928 0.00920 2.10368 A61 2.56681 0.00004 0.00000 0.00118 0.00107 2.56787 A62 1.62198 -0.02989 0.00000 -0.02008 -0.01987 1.60211 A63 1.56339 -0.00507 0.00000 -0.00462 -0.00460 1.55878 A64 2.09440 0.02984 0.00000 0.01889 0.01871 2.11311 A65 1.51090 0.01197 0.00000 0.01158 0.01154 1.52244 A66 1.69426 0.00200 0.00000 0.00217 0.00196 1.69622 D1 0.00056 0.00825 0.00000 0.00813 0.00815 0.00871 D2 -3.13936 -0.00851 0.00000 -0.00878 -0.00882 3.13501 D3 -1.84382 0.00363 0.00000 0.00338 0.00323 -1.84058 D4 2.13675 0.00797 0.00000 0.00831 0.00836 2.14511 D5 -1.00317 -0.00878 0.00000 -0.00860 -0.00861 -1.01178 D6 0.29237 0.00336 0.00000 0.00357 0.00345 0.29582 D7 -2.13562 0.00687 0.00000 0.00669 0.00674 -2.12889 D8 1.00764 -0.00989 0.00000 -0.01023 -0.01023 0.99741 D9 2.30318 0.00226 0.00000 0.00194 0.00183 2.30501 D10 0.00026 -0.00162 0.00000 -0.00175 -0.00177 -0.00151 D11 2.13645 0.00168 0.00000 0.00153 0.00155 2.13801 D12 -2.13594 -0.00277 0.00000 -0.00300 -0.00301 -2.13894 D13 -2.13593 -0.00365 0.00000 -0.00374 -0.00379 -2.13972 D14 0.00027 -0.00035 0.00000 -0.00046 -0.00047 -0.00020 D15 2.01106 -0.00480 0.00000 -0.00500 -0.00503 2.00603 D16 2.13645 -0.00050 0.00000 -0.00038 -0.00042 2.13603 D17 -2.01054 0.00281 0.00000 0.00290 0.00291 -2.00763 D18 0.00025 -0.00164 0.00000 -0.00164 -0.00165 -0.00140 D19 -0.00099 -0.01042 0.00000 -0.01008 -0.01019 -0.01118 D20 -3.14022 -0.00954 0.00000 -0.00941 -0.00950 3.13346 D21 3.13984 -0.00280 0.00000 -0.00238 -0.00242 3.13742 D22 0.00061 -0.00192 0.00000 -0.00171 -0.00172 -0.00112 D23 1.55067 0.02009 0.00000 0.01685 0.01671 1.56739 D24 -1.58856 0.02096 0.00000 0.01752 0.01741 -1.57115 D25 -0.00356 0.00083 0.00000 0.00075 0.00075 -0.00280 D26 3.13943 0.01686 0.00000 0.01672 0.01660 -3.12715 D27 1.44538 0.01508 0.00000 0.01476 0.01473 1.46012 D28 3.13948 -0.01371 0.00000 -0.01392 -0.01389 3.12559 D29 -0.00071 0.00232 0.00000 0.00204 0.00196 0.00125 D30 -1.69476 0.00054 0.00000 0.00009 0.00009 -1.69467 D31 -1.25080 -0.02073 0.00000 -0.02003 -0.02003 -1.27083 D32 1.89219 -0.00471 0.00000 -0.00407 -0.00418 1.88801 D33 0.19814 -0.00649 0.00000 -0.00603 -0.00605 0.19209 D34 0.00060 0.00594 0.00000 0.00563 0.00561 0.00620 D35 2.13677 0.00630 0.00000 0.00573 0.00572 2.14249 D36 -2.13558 -0.00108 0.00000 -0.00049 -0.00047 -2.13604 D37 3.13785 0.00458 0.00000 0.00456 0.00453 -3.14080 D38 -1.00916 0.00495 0.00000 0.00466 0.00464 -1.00452 D39 1.00168 -0.00243 0.00000 -0.00156 -0.00154 1.00014 D40 -3.13823 -0.00072 0.00000 -0.00058 -0.00059 -3.13882 D41 -0.00072 0.00229 0.00000 0.00203 0.00199 0.00128 D42 0.00712 0.00040 0.00000 0.00031 0.00031 0.00742 D43 -3.13855 0.00341 0.00000 0.00293 0.00289 -3.13566 D44 0.00023 0.00070 0.00000 0.00076 0.00081 0.00104 D45 2.13644 0.00128 0.00000 0.00121 0.00125 2.13769 D46 -2.13598 -0.00408 0.00000 -0.00386 -0.00383 -2.13981 D47 -2.13594 0.00240 0.00000 0.00240 0.00244 -2.13351 D48 0.00027 0.00298 0.00000 0.00285 0.00288 0.00314 D49 2.01103 -0.00238 0.00000 -0.00222 -0.00220 2.00883 D50 2.13640 0.00294 0.00000 0.00296 0.00295 2.13935 D51 -2.01057 0.00351 0.00000 0.00341 0.00339 -2.00718 D52 0.00019 -0.00184 0.00000 -0.00166 -0.00169 -0.00150 D53 -0.00066 -0.00285 0.00000 -0.00270 -0.00266 -0.00332 D54 -2.13685 -0.00451 0.00000 -0.00462 -0.00463 -2.14148 D55 2.13554 -0.00061 0.00000 -0.00054 -0.00053 2.13501 D56 -2.13687 -0.00282 0.00000 -0.00266 -0.00263 -2.13950 D57 2.01012 -0.00449 0.00000 -0.00458 -0.00460 2.00553 D58 -0.00067 -0.00058 0.00000 -0.00051 -0.00049 -0.00117 D59 2.13556 0.00187 0.00000 0.00186 0.00189 2.13744 D60 -0.00064 0.00021 0.00000 -0.00007 -0.00008 -0.00072 D61 -2.01143 0.00412 0.00000 0.00401 0.00402 -2.00741 D62 0.00056 0.00271 0.00000 0.00275 0.00274 0.00330 D63 2.13679 0.00317 0.00000 0.00340 0.00339 2.14018 D64 -2.13566 -0.00115 0.00000 -0.00104 -0.00108 -2.13674 D65 2.13675 0.00316 0.00000 0.00339 0.00340 2.14015 D66 -2.01021 0.00361 0.00000 0.00404 0.00405 -2.00616 D67 0.00053 -0.00070 0.00000 -0.00041 -0.00042 0.00011 D68 -2.13562 0.00199 0.00000 0.00172 0.00173 -2.13389 D69 0.00060 0.00244 0.00000 0.00237 0.00238 0.00298 D70 2.01133 -0.00188 0.00000 -0.00208 -0.00209 2.00925 D71 -3.13972 0.01004 0.00000 0.00990 0.00998 -3.12974 D72 0.00026 -0.00847 0.00000 -0.00853 -0.00853 -0.00827 D73 1.67910 0.00078 0.00000 0.00066 0.00075 1.67985 D74 1.00727 0.00898 0.00000 0.00875 0.00878 1.01606 D75 -2.13593 -0.00953 0.00000 -0.00969 -0.00973 -2.14566 D76 -0.45709 -0.00028 0.00000 -0.00049 -0.00045 -0.45753 D77 -1.00353 0.01009 0.00000 0.01036 0.01040 -0.99314 D78 2.13645 -0.00842 0.00000 -0.00807 -0.00812 2.12833 D79 -2.46789 0.00084 0.00000 0.00113 0.00117 -2.46673 D80 -0.00099 0.00197 0.00000 0.00199 0.00194 0.00095 D81 2.13518 0.00243 0.00000 0.00234 0.00231 2.13749 D82 -2.13717 -0.00248 0.00000 -0.00239 -0.00242 -2.13959 D83 -2.13722 0.00044 0.00000 0.00044 0.00040 -2.13682 D84 -0.00104 0.00090 0.00000 0.00078 0.00077 -0.00028 D85 2.00979 -0.00401 0.00000 -0.00395 -0.00396 2.00583 D86 2.13523 0.00412 0.00000 0.00434 0.00433 2.13956 D87 -2.01178 0.00458 0.00000 0.00469 0.00470 -2.00708 D88 -0.00094 -0.00033 0.00000 -0.00004 -0.00004 -0.00098 D89 0.00060 -0.00090 0.00000 -0.00095 -0.00098 -0.00039 D90 2.13677 -0.00204 0.00000 -0.00208 -0.00209 2.13467 D91 -2.13558 -0.00243 0.00000 -0.00258 -0.00254 -2.13812 D92 -2.13558 -0.00191 0.00000 -0.00176 -0.00180 -2.13738 D93 0.00059 -0.00304 0.00000 -0.00289 -0.00291 -0.00232 D94 2.01143 -0.00344 0.00000 -0.00339 -0.00336 2.00808 D95 2.13677 0.00376 0.00000 0.00361 0.00358 2.14034 D96 -2.01024 0.00263 0.00000 0.00248 0.00246 -2.00778 D97 0.00060 0.00223 0.00000 0.00199 0.00202 0.00261 D98 3.13712 -0.00143 0.00000 -0.00185 -0.00179 3.13533 D99 0.00023 -0.00485 0.00000 -0.00483 -0.00476 -0.00453 D100 1.00095 -0.00312 0.00000 -0.00299 -0.00297 0.99798 D101 -2.13594 -0.00654 0.00000 -0.00597 -0.00594 -2.14188 D102 -1.00989 0.00412 0.00000 0.00316 0.00316 -1.00673 D103 2.13640 0.00070 0.00000 0.00018 0.00019 2.13659 D104 0.00061 -0.00192 0.00000 -0.00171 -0.00172 -0.00111 D105 -3.14011 0.00816 0.00000 0.00832 0.00833 -3.13178 D106 1.57029 -0.01064 0.00000 -0.00875 -0.00877 1.56152 D107 3.14006 -0.00055 0.00000 -0.00046 -0.00041 3.13965 D108 -0.00066 0.00953 0.00000 0.00957 0.00964 0.00898 D109 -1.57345 -0.00927 0.00000 -0.00750 -0.00746 -1.58091 Item Value Threshold Converged? Maximum Force 0.175563 0.000450 NO RMS Force 0.040167 0.000300 NO Maximum Displacement 0.136114 0.001800 NO RMS Displacement 0.041825 0.001200 NO Predicted change in Energy=-1.564624D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.558793 -0.966497 0.001832 2 6 0 -4.302433 -0.262330 -0.006671 3 6 0 -4.270609 1.159592 -0.001592 4 6 0 -5.470275 1.913898 -0.001697 5 6 0 -6.736856 1.230793 0.000753 6 6 0 -6.781902 -0.209315 0.004587 7 1 0 -5.578940 -1.611977 -0.865648 8 1 0 -5.445984 2.554197 0.868937 9 1 0 -7.279381 1.569466 0.872074 10 1 0 -7.349464 -0.516257 -0.862500 11 6 0 -1.440725 -0.940622 -0.002006 12 6 0 -0.199732 -0.213072 0.002319 13 6 0 -0.211282 1.228000 0.003222 14 6 0 -1.461665 1.942780 0.000986 15 6 0 -2.678425 1.218623 -0.002578 16 6 0 -2.672774 -0.204793 -0.009507 17 1 0 -1.439836 -1.584831 -0.870028 18 1 0 0.354688 -0.528614 0.874862 19 1 0 0.337857 1.550741 0.876436 20 1 0 -1.472105 2.581859 0.872809 21 1 0 -1.469378 2.586504 -0.867446 22 1 0 0.344804 1.553374 -0.864555 23 1 0 0.360262 -0.530848 -0.865782 24 1 0 -1.446785 -1.581189 0.869477 25 1 0 -5.568668 -1.605795 0.874444 26 1 0 -7.343361 -0.508997 0.878229 27 1 0 -7.283921 1.566565 -0.868804 28 1 0 -5.444910 2.555546 -0.871293 29 1 0 -2.683172 -0.336462 -1.095959 30 1 0 -4.311196 -0.598688 -1.046859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440266 0.000000 3 C 2.485897 1.422287 0.000000 4 C 2.881757 2.469788 1.417101 0.000000 5 C 2.493174 2.855851 2.467275 1.439050 0.000000 6 C 1.438516 2.480061 2.860164 2.495684 1.440817 7 H 1.081467 2.046670 3.184323 3.631806 3.189476 8 H 3.627656 3.163420 2.020952 1.081006 2.042423 9 H 3.185726 3.604149 3.159746 2.038375 1.080848 10 H 2.038697 3.175110 3.609568 3.190296 2.042713 11 C 4.118152 2.940999 3.524081 4.938174 5.723990 12 C 5.411764 4.103007 4.296075 5.683541 6.694680 13 C 5.780285 4.354159 4.059906 5.303535 6.525575 14 C 5.024973 3.596183 2.916086 4.008715 5.323022 15 C 3.615424 2.197872 1.593278 2.877122 4.058450 16 C 2.984867 1.630677 2.101115 3.509262 4.310194 17 H 4.255384 3.269382 4.037241 5.407361 6.061718 18 H 5.993595 4.747292 5.001158 6.376865 7.358639 19 H 6.470850 5.059584 4.707641 5.885354 7.135877 20 H 5.481829 4.107755 3.258687 4.146841 5.504858 21 H 5.486600 4.108892 3.260779 4.148385 5.507998 22 H 6.477101 5.062565 4.711880 5.889792 7.141619 23 H 5.998146 4.748779 5.004935 6.381112 7.363650 24 H 4.247266 3.265233 4.030462 5.400282 6.053658 25 H 1.081782 2.045633 3.178012 3.628436 3.189707 26 H 2.040113 3.176655 3.605563 3.186400 2.040756 27 H 3.185982 3.602417 3.161920 2.040056 1.080812 28 H 3.630442 3.161211 2.020904 1.080997 2.045620 29 H 3.141860 1.952959 2.440445 3.745594 4.482345 30 H 1.670789 1.093255 2.045918 2.957857 3.213770 6 7 8 9 10 6 C 0.000000 7 H 2.042520 0.000000 8 H 3.188852 4.514805 0.000000 9 H 2.040607 4.004092 2.081118 0.000000 10 H 1.080823 2.082155 4.006095 2.713650 0.000000 11 C 5.391014 4.280353 5.386502 6.415174 5.986129 12 C 6.582172 5.625494 5.994327 7.352234 7.208225 13 C 6.725988 6.134505 5.469036 7.129482 7.399024 14 C 5.739028 5.508112 4.123344 5.894402 6.438839 15 C 4.344833 4.143690 3.194162 4.696477 5.056469 16 C 4.109154 3.340500 4.009286 5.014579 4.764036 17 H 5.585219 4.139196 6.017041 6.861836 6.005466 18 H 7.196544 6.277817 6.568984 7.917130 7.897629 19 H 7.385722 6.931531 5.870246 7.617262 8.148085 20 H 6.061221 6.121812 3.973977 5.894861 6.866802 21 H 6.066297 5.875010 4.339293 6.149507 6.648501 22 H 7.392728 6.716412 6.126979 7.819484 7.967757 23 H 7.202182 6.036800 6.799944 8.111449 7.709741 24 H 5.576159 4.481776 5.752826 6.629163 6.243032 25 H 2.044198 1.740134 4.161804 3.606775 2.715751 26 H 1.080878 2.714932 3.603233 2.079456 1.740755 27 H 2.041711 3.606952 2.715359 1.740886 2.083863 28 H 3.193614 4.169681 1.740231 2.716057 3.614330 29 H 4.245816 3.172609 4.455317 5.350780 4.675587 30 H 2.713215 1.633023 3.859884 4.146482 3.044973 11 12 13 14 15 11 C 0.000000 12 C 1.438545 0.000000 13 C 2.492886 1.441118 0.000000 14 C 2.883479 2.498033 1.440268 0.000000 15 C 2.488824 2.862463 2.467168 1.415953 0.000000 16 C 1.435078 2.473084 2.848157 2.465555 1.423444 17 H 1.080957 2.044645 3.191227 3.633618 3.185268 18 H 2.040136 1.080870 2.041023 3.189135 3.608672 19 H 3.184635 2.040616 1.080841 2.039212 3.159261 20 H 3.629623 3.191915 2.044209 1.081021 2.019882 21 H 3.631863 3.194702 2.046070 1.081026 2.020122 22 H 3.186239 2.041646 1.080804 2.040620 3.161484 23 H 2.039013 1.080821 2.043375 3.192106 3.611010 24 H 1.081594 2.044223 3.188794 3.629442 3.180623 25 H 4.272065 5.614780 6.122990 5.497526 4.135216 26 H 5.983497 7.203210 7.392520 6.432350 5.051942 27 H 6.417186 7.356066 7.134233 5.898877 4.699149 28 H 5.386312 5.995026 5.469736 4.123420 3.193034 29 H 1.762220 2.718256 3.125057 2.808970 1.900998 30 H 3.073800 4.260706 4.609637 3.959402 2.656894 16 17 18 19 20 16 C 0.000000 17 H 2.040868 0.000000 18 H 3.170567 2.716717 0.000000 19 H 3.595927 4.005264 2.079424 0.000000 20 H 3.159986 4.516617 3.607245 2.083070 0.000000 21 H 3.158411 4.171441 4.008343 2.716621 1.740264 22 H 3.595558 3.610166 2.712995 1.741007 2.716133 23 H 3.168411 2.085965 1.740655 2.714561 4.008643 24 H 2.042089 1.739523 2.086443 3.604716 4.163126 25 H 3.336222 4.482286 6.020504 6.697071 5.858180 26 H 4.763927 6.250235 7.698075 7.952587 6.635139 27 H 5.013859 6.639627 8.110395 7.819055 6.151524 28 H 4.005856 5.760499 6.796796 6.124098 4.338866 29 H 1.094451 1.776332 3.626245 4.071670 3.722812 30 H 1.978808 3.041128 5.046622 5.471088 4.675622 21 22 23 24 25 21 H 0.000000 22 H 2.087732 0.000000 23 H 3.614619 2.084280 0.000000 24 H 4.515205 4.005264 2.716571 0.000000 25 H 6.116677 6.926299 6.271851 4.121960 0.000000 26 H 6.865362 8.148531 7.898599 5.993270 2.086268 27 H 5.903321 7.628738 7.926708 6.855811 4.005606 28 H 3.975654 5.875814 6.574639 6.010646 4.514385 29 H 3.173208 3.576824 3.058310 2.634566 3.717497 30 H 4.272420 5.132538 4.675458 3.583644 2.507371 26 27 28 29 30 26 H 0.000000 27 H 2.713599 0.000000 28 H 4.007041 2.088074 0.000000 29 H 5.064045 4.983975 4.005169 0.000000 30 H 3.592776 3.682000 3.356386 1.649738 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 2.085684 -1.424159 -0.053184 2 6 0 0.824693 -0.728611 -0.031301 3 6 0 0.783465 0.692903 -0.008917 4 6 0 1.978115 1.454982 0.005969 5 6 0 3.249187 0.780441 -0.009453 6 6 0 3.303758 -0.658994 -0.041097 7 1 0 2.110058 -2.086129 0.801669 8 1 0 1.949631 2.111806 -0.852137 9 1 0 3.789501 1.139463 -0.873974 10 1 0 3.873296 -0.978870 0.819998 11 6 0 -2.032466 -1.425594 -0.049570 12 6 0 -3.278244 -0.706317 -0.040058 13 6 0 -3.276225 0.734549 -0.013121 14 6 0 -2.030598 1.457403 0.003141 15 6 0 -0.809074 0.741375 -0.007070 16 6 0 -0.805311 -0.681916 -0.027640 17 1 0 -2.029136 -2.086442 0.805846 18 1 0 -3.830523 -1.008604 -0.918631 19 1 0 -3.827446 1.070459 -0.880034 20 1 0 -2.024343 2.113260 -0.856172 21 1 0 -2.027185 2.084269 0.883848 22 1 0 -3.834494 1.039413 0.860682 23 1 0 -3.836165 -1.044500 0.821645 24 1 0 -2.022128 -2.049151 -0.933263 25 1 0 2.099829 -2.046402 -0.937981 26 1 0 3.867229 -0.938025 -0.920267 27 1 0 3.793978 1.102963 0.866524 28 1 0 1.948465 2.079530 0.887794 29 1 0 -0.794094 -0.834477 1.056068 30 1 0 0.835631 -1.084935 1.002198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183064 0.5540715 0.4627365 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 415.3887514148 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000018 0.000475 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) = 0.323932267790 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0074 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 0.002404484 -0.082464512 0.061201609 2 6 0.070750659 -0.001914534 -0.016465492 3 6 0.167508553 0.035176939 0.017632103 4 6 0.049623018 0.062153555 -0.002488044 5 6 -0.049054493 0.027883204 -0.000657279 6 6 -0.050454119 -0.024222040 0.000349035 7 1 -0.002089505 -0.023079650 -0.014739812 8 1 0.003794978 0.020940804 0.017897673 9 1 -0.017270130 0.011081198 0.016340851 10 1 -0.018093596 -0.009928181 -0.015965108 11 6 -0.012586073 -0.084215694 0.050644815 12 6 0.050179449 -0.025623009 0.000119062 13 6 0.048810177 0.026705474 -0.000386063 14 6 -0.049722176 0.064151348 -0.003446718 15 6 -0.182698511 0.015664953 0.029934026 16 6 -0.058123017 -0.014435629 -0.018643721 17 1 0.000204134 -0.022357505 -0.014613220 18 1 0.017479182 -0.010339011 0.016443105 19 1 0.017397657 0.010633925 0.016378866 20 1 -0.003363867 0.020847764 0.018060652 21 1 -0.002019924 0.021644813 -0.017332602 22 1 0.017479985 0.010675930 -0.015977959 23 1 0.017832447 -0.010263228 -0.015962814 24 1 -0.000137639 -0.021554995 0.017746556 25 1 -0.000516689 -0.021589166 0.017983195 26 1 -0.017686074 -0.009868102 0.016546262 27 1 -0.017260850 0.011014349 -0.016073437 28 1 0.002747649 0.021385913 -0.017352961 29 1 -0.010630732 -0.003110791 -0.062987702 30 1 0.025495023 0.005005877 -0.064184880 ------------------------------------------------------------------- Cartesian Forces: Max 0.182698511 RMS 0.039396078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125223051 RMS 0.026684717 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= -1.45D-01 DEPred=-1.56D-01 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1866D-01 Trust test= 9.28D-01 RLast= 3.06D-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)= 0.08299427 RMS(Int)= 0.00087922 Iteration 2 RMS(Cart)= 0.00148787 RMS(Int)= 0.00041982 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00041982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72171 0.10257 0.17047 0.00000 0.17065 2.89236 R2 2.71840 0.10293 0.16511 0.00000 0.16572 2.88412 R3 2.04368 0.02564 0.04334 0.00000 0.04334 2.08701 R4 2.04427 0.02727 0.04453 0.00000 0.04453 2.08880 R5 2.68773 0.07046 0.10422 0.00000 0.10346 2.79119 R6 3.08153 -0.02536 -0.03879 0.00000 -0.03737 3.04416 R7 2.06595 0.05932 0.08789 0.00000 0.08789 2.15384 R8 2.67793 0.05199 0.08192 0.00000 0.08131 2.75924 R9 3.01086 -0.12522 -0.17957 0.00000 -0.18098 2.82988 R10 2.71941 0.10523 0.16715 0.00000 0.16695 2.88636 R11 2.04281 0.02690 0.04160 0.00000 0.04160 2.08440 R12 2.04279 0.02672 0.04156 0.00000 0.04156 2.08435 R13 2.72275 0.10802 0.17264 0.00000 0.17304 2.89579 R14 2.04251 0.02531 0.04100 0.00000 0.04100 2.08351 R15 2.04244 0.02509 0.04086 0.00000 0.04086 2.08330 R16 2.04246 0.02513 0.04091 0.00000 0.04091 2.08337 R17 2.04256 0.02530 0.04111 0.00000 0.04111 2.08368 R18 2.71846 0.10258 0.16397 0.00000 0.16455 2.88301 R19 2.71190 0.09273 0.15212 0.00000 0.15233 2.86423 R20 2.04271 0.02506 0.04141 0.00000 0.04141 2.08413 R21 2.04392 0.02707 0.04382 0.00000 0.04382 2.08773 R22 2.72332 0.10982 0.17539 0.00000 0.17573 2.89905 R23 2.04255 0.02526 0.04108 0.00000 0.04108 2.08363 R24 2.04246 0.02508 0.04090 0.00000 0.04090 2.08336 R25 2.72171 0.10666 0.16947 0.00000 0.16924 2.89095 R26 2.04249 0.02525 0.04097 0.00000 0.04097 2.08347 R27 2.04242 0.02504 0.04083 0.00000 0.04083 2.08326 R28 2.67576 0.05081 0.07985 0.00000 0.07927 2.75503 R29 2.04283 0.02692 0.04165 0.00000 0.04165 2.08449 R30 2.04284 0.02683 0.04167 0.00000 0.04167 2.08451 R31 2.68992 0.07229 0.10698 0.00000 0.10687 2.79679 R32 2.06821 0.06300 0.09241 0.00000 0.09241 2.16063 A1 2.07642 -0.02212 -0.03589 0.00000 -0.03495 2.04147 A2 1.87898 0.00807 0.01639 0.00000 0.01607 1.89505 A3 1.87723 0.00798 0.01288 0.00000 0.01284 1.89006 A4 1.87534 0.00642 0.00912 0.00000 0.00928 1.88462 A5 1.87733 0.00760 0.01309 0.00000 0.01274 1.89008 A6 1.86935 -0.00737 -0.01526 0.00000 -0.01536 1.85400 A7 2.10399 0.01223 0.01889 0.00000 0.01817 2.12216 A8 2.66602 -0.00314 -0.00627 0.00000 -0.00662 2.65940 A9 1.41841 0.01884 0.04621 0.00000 0.04653 1.46493 A10 1.51313 -0.00918 -0.01271 0.00000 -0.01199 1.50114 A11 1.88721 -0.00603 -0.01376 0.00000 -0.01486 1.87235 A12 1.58801 -0.01268 -0.03296 0.00000 -0.03312 1.55489 A13 2.10972 0.01816 0.03085 0.00000 0.03046 2.14018 A14 1.63023 0.01113 0.01572 0.00000 0.01455 1.64478 A15 2.54323 -0.02929 -0.04657 0.00000 -0.04502 2.49821 A16 2.08568 -0.01173 -0.01723 0.00000 -0.01831 2.06737 A17 1.87151 0.00264 0.00141 0.00000 0.00191 1.87342 A18 1.87145 0.00225 0.00130 0.00000 0.00167 1.87312 A19 1.87504 0.00406 0.00848 0.00000 0.00878 1.88382 A20 1.87946 0.00839 0.01731 0.00000 0.01759 1.89705 A21 1.87107 -0.00560 -0.01186 0.00000 -0.01211 1.85896 A22 2.09668 0.00299 0.00441 0.00000 0.00442 2.10111 A23 1.86964 -0.00127 -0.00223 0.00000 -0.00216 1.86748 A24 1.87199 0.00061 0.00246 0.00000 0.00233 1.87432 A25 1.87062 -0.00066 -0.00029 0.00000 -0.00040 1.87021 A26 1.87217 0.00082 0.00282 0.00000 0.00288 1.87505 A27 1.87252 -0.00323 -0.00889 0.00000 -0.00888 1.86364 A28 2.09384 0.00039 -0.00112 0.00000 -0.00013 2.09370 A29 1.87074 -0.00036 -0.00007 0.00000 -0.00030 1.87044 A30 1.87263 0.00131 0.00371 0.00000 0.00334 1.87598 A31 1.87353 0.00198 0.00551 0.00000 0.00531 1.87884 A32 1.87079 -0.00036 0.00002 0.00000 -0.00037 1.87042 A33 1.87226 -0.00354 -0.00943 0.00000 -0.00929 1.86297 A34 2.07295 -0.02664 -0.04283 0.00000 -0.04170 2.03125 A35 1.87876 0.00959 0.01594 0.00000 0.01593 1.89469 A36 1.87752 0.00792 0.01348 0.00000 0.01317 1.89070 A37 1.87768 0.00798 0.01378 0.00000 0.01367 1.89134 A38 1.87871 0.00987 0.01585 0.00000 0.01564 1.89435 A39 1.86928 -0.00789 -0.01541 0.00000 -0.01557 1.85371 A40 2.09304 -0.00072 -0.00301 0.00000 -0.00200 2.09104 A41 1.87264 0.00150 0.00379 0.00000 0.00336 1.87600 A42 1.87114 0.00014 0.00080 0.00000 0.00062 1.87177 A43 1.87081 -0.00035 0.00013 0.00000 -0.00014 1.87067 A44 1.87408 0.00261 0.00668 0.00000 0.00635 1.88044 A45 1.87212 -0.00370 -0.00967 0.00000 -0.00953 1.86259 A46 2.09812 0.00508 0.00766 0.00000 0.00768 2.10580 A47 1.87028 -0.00118 -0.00105 0.00000 -0.00110 1.86918 A48 1.87173 0.00017 0.00185 0.00000 0.00184 1.87357 A49 1.86936 -0.00179 -0.00289 0.00000 -0.00278 1.86658 A50 1.87133 -0.00021 0.00105 0.00000 0.00086 1.87219 A51 1.87273 -0.00294 -0.00854 0.00000 -0.00853 1.86419 A52 2.08544 -0.01179 -0.01771 0.00000 -0.01867 2.06677 A53 1.87604 0.00500 0.01047 0.00000 0.01088 1.88692 A54 1.87860 0.00739 0.01559 0.00000 0.01570 1.89430 A55 1.87138 0.00245 0.00115 0.00000 0.00157 1.87295 A56 1.87171 0.00255 0.00181 0.00000 0.00221 1.87392 A57 1.87106 -0.00558 -0.01187 0.00000 -0.01211 1.85896 A58 2.64180 -0.03587 -0.05513 0.00000 -0.05391 2.58789 A59 1.53771 0.02537 0.03673 0.00000 0.03591 1.57362 A60 2.10368 0.01050 0.01840 0.00000 0.01800 2.12167 A61 2.56787 0.00364 0.00213 0.00000 0.00141 2.56928 A62 1.60211 -0.02732 -0.03975 0.00000 -0.03849 1.56362 A63 1.55878 -0.00152 -0.00921 0.00000 -0.00913 1.54965 A64 2.11311 0.02351 0.03743 0.00000 0.03642 2.14953 A65 1.52244 0.00828 0.02307 0.00000 0.02280 1.54524 A66 1.69622 0.00201 0.00392 0.00000 0.00271 1.69894 D1 0.00871 0.00753 0.01629 0.00000 0.01639 0.02510 D2 3.13501 -0.00810 -0.01764 0.00000 -0.01782 3.11719 D3 -1.84058 0.00369 0.00647 0.00000 0.00557 -1.83501 D4 2.14511 0.00704 0.01671 0.00000 0.01698 2.16209 D5 -1.01178 -0.00859 -0.01721 0.00000 -0.01723 -1.02901 D6 0.29582 0.00320 0.00689 0.00000 0.00617 0.30198 D7 -2.12889 0.00648 0.01348 0.00000 0.01379 -2.11510 D8 0.99741 -0.00914 -0.02045 0.00000 -0.02042 0.97699 D9 2.30501 0.00264 0.00366 0.00000 0.00298 2.30798 D10 -0.00151 -0.00187 -0.00354 0.00000 -0.00369 -0.00520 D11 2.13801 0.00081 0.00311 0.00000 0.00322 2.14123 D12 -2.13894 -0.00282 -0.00601 0.00000 -0.00604 -2.14498 D13 -2.13972 -0.00225 -0.00758 0.00000 -0.00786 -2.14758 D14 -0.00020 0.00043 -0.00093 0.00000 -0.00095 -0.00115 D15 2.00603 -0.00320 -0.01005 0.00000 -0.01021 1.99583 D16 2.13603 -0.00064 -0.00083 0.00000 -0.00104 2.13499 D17 -2.00763 0.00204 0.00582 0.00000 0.00586 -2.00177 D18 -0.00140 -0.00158 -0.00331 0.00000 -0.00340 -0.00479 D19 -0.01118 -0.00931 -0.02038 0.00000 -0.02103 -0.03221 D20 3.13346 -0.00887 -0.01900 0.00000 -0.01952 3.11394 D21 3.13742 -0.00210 -0.00483 0.00000 -0.00504 3.13238 D22 -0.00112 -0.00166 -0.00345 0.00000 -0.00353 -0.00465 D23 1.56739 0.01392 0.03342 0.00000 0.03261 1.60000 D24 -1.57115 0.01436 0.03481 0.00000 0.03412 -1.53703 D25 -0.00280 0.00065 0.00151 0.00000 0.00154 -0.00126 D26 -3.12715 0.01516 0.03321 0.00000 0.03251 -3.09464 D27 1.46012 0.01297 0.02947 0.00000 0.02931 1.48943 D28 3.12559 -0.01274 -0.02777 0.00000 -0.02753 3.09807 D29 0.00125 0.00177 0.00392 0.00000 0.00344 0.00469 D30 -1.69467 -0.00042 0.00019 0.00000 0.00024 -1.69443 D31 -1.27083 -0.01808 -0.04005 0.00000 -0.03998 -1.31081 D32 1.88801 -0.00357 -0.00835 0.00000 -0.00901 1.87900 D33 0.19209 -0.00576 -0.01209 0.00000 -0.01221 0.17988 D34 0.00620 0.00490 0.01121 0.00000 0.01109 0.01729 D35 2.14249 0.00419 0.01144 0.00000 0.01139 2.15388 D36 -2.13604 0.00011 -0.00093 0.00000 -0.00084 -2.13688 D37 -3.14080 0.00436 0.00906 0.00000 0.00892 -3.13189 D38 -1.00452 0.00365 0.00929 0.00000 0.00922 -0.99529 D39 1.00014 -0.00044 -0.00309 0.00000 -0.00301 0.99713 D40 -3.13882 -0.00022 -0.00118 0.00000 -0.00118 -3.14001 D41 0.00128 0.00186 0.00398 0.00000 0.00377 0.00505 D42 0.00742 0.00020 0.00061 0.00000 0.00057 0.00799 D43 -3.13566 0.00227 0.00577 0.00000 0.00552 -3.13014 D44 0.00104 0.00083 0.00162 0.00000 0.00193 0.00297 D45 2.13769 0.00100 0.00250 0.00000 0.00271 2.14040 D46 -2.13981 -0.00305 -0.00766 0.00000 -0.00745 -2.14727 D47 -2.13351 0.00226 0.00488 0.00000 0.00511 -2.12839 D48 0.00314 0.00243 0.00575 0.00000 0.00589 0.00904 D49 2.00883 -0.00162 -0.00440 0.00000 -0.00427 2.00456 D50 2.13935 0.00257 0.00590 0.00000 0.00584 2.14520 D51 -2.00718 0.00273 0.00678 0.00000 0.00662 -2.00056 D52 -0.00150 -0.00131 -0.00338 0.00000 -0.00354 -0.00504 D53 -0.00332 -0.00222 -0.00533 0.00000 -0.00515 -0.00847 D54 -2.14148 -0.00377 -0.00927 0.00000 -0.00934 -2.15082 D55 2.13501 -0.00047 -0.00106 0.00000 -0.00099 2.13402 D56 -2.13950 -0.00210 -0.00526 0.00000 -0.00508 -2.14457 D57 2.00553 -0.00364 -0.00919 0.00000 -0.00927 1.99626 D58 -0.00117 -0.00034 -0.00099 0.00000 -0.00092 -0.00209 D59 2.13744 0.00156 0.00378 0.00000 0.00397 2.14142 D60 -0.00072 0.00001 -0.00016 0.00000 -0.00022 -0.00093 D61 -2.00741 0.00331 0.00805 0.00000 0.00813 -1.99928 D62 0.00330 0.00263 0.00548 0.00000 0.00541 0.00871 D63 2.14018 0.00295 0.00677 0.00000 0.00671 2.14689 D64 -2.13674 -0.00053 -0.00216 0.00000 -0.00236 -2.13910 D65 2.14015 0.00227 0.00680 0.00000 0.00686 2.14701 D66 -2.00616 0.00258 0.00810 0.00000 0.00816 -1.99800 D67 0.00011 -0.00089 -0.00084 0.00000 -0.00091 -0.00080 D68 -2.13389 0.00185 0.00346 0.00000 0.00352 -2.13037 D69 0.00298 0.00216 0.00476 0.00000 0.00482 0.00780 D70 2.00925 -0.00131 -0.00418 0.00000 -0.00425 2.00500 D71 -3.12974 0.00945 0.01997 0.00000 0.02040 -3.10934 D72 -0.00827 -0.00779 -0.01706 0.00000 -0.01708 -0.02535 D73 1.67985 0.00006 0.00150 0.00000 0.00201 1.68186 D74 1.01606 0.00898 0.01756 0.00000 0.01774 1.03380 D75 -2.14566 -0.00825 -0.01946 0.00000 -0.01974 -2.16540 D76 -0.45753 -0.00040 -0.00090 0.00000 -0.00065 -0.45818 D77 -0.99314 0.00924 0.02080 0.00000 0.02096 -0.97217 D78 2.12833 -0.00800 -0.01623 0.00000 -0.01651 2.11182 D79 -2.46673 -0.00014 0.00234 0.00000 0.00258 -2.46415 D80 0.00095 0.00158 0.00388 0.00000 0.00360 0.00455 D81 2.13749 0.00183 0.00462 0.00000 0.00447 2.14196 D82 -2.13959 -0.00205 -0.00484 0.00000 -0.00502 -2.14460 D83 -2.13682 0.00037 0.00080 0.00000 0.00059 -2.13623 D84 -0.00028 0.00061 0.00154 0.00000 0.00146 0.00118 D85 2.00583 -0.00326 -0.00793 0.00000 -0.00803 1.99780 D86 2.13956 0.00354 0.00865 0.00000 0.00858 2.14814 D87 -2.00708 0.00379 0.00939 0.00000 0.00945 -1.99763 D88 -0.00098 -0.00009 -0.00007 0.00000 -0.00003 -0.00101 D89 -0.00039 -0.00096 -0.00196 0.00000 -0.00212 -0.00250 D90 2.13467 -0.00190 -0.00419 0.00000 -0.00427 2.13040 D91 -2.13812 -0.00220 -0.00508 0.00000 -0.00488 -2.14300 D92 -2.13738 -0.00150 -0.00360 0.00000 -0.00379 -2.14117 D93 -0.00232 -0.00243 -0.00582 0.00000 -0.00595 -0.00826 D94 2.00808 -0.00274 -0.00671 0.00000 -0.00655 2.00153 D95 2.14034 0.00286 0.00715 0.00000 0.00696 2.14731 D96 -2.00778 0.00192 0.00492 0.00000 0.00480 -2.00298 D97 0.00261 0.00161 0.00403 0.00000 0.00420 0.00681 D98 3.13533 -0.00167 -0.00358 0.00000 -0.00329 3.13205 D99 -0.00453 -0.00407 -0.00951 0.00000 -0.00908 -0.01361 D100 0.99798 -0.00202 -0.00594 0.00000 -0.00586 0.99212 D101 -2.14188 -0.00442 -0.01187 0.00000 -0.01166 -2.15354 D102 -1.00673 0.00199 0.00632 0.00000 0.00628 -1.00046 D103 2.13659 -0.00041 0.00039 0.00000 0.00048 2.13708 D104 -0.00111 -0.00165 -0.00344 0.00000 -0.00350 -0.00462 D105 -3.13178 0.00763 0.01666 0.00000 0.01675 -3.11502 D106 1.56152 -0.00656 -0.01753 0.00000 -0.01759 1.54393 D107 3.13965 -0.00056 -0.00082 0.00000 -0.00054 3.13911 D108 0.00898 0.00873 0.01928 0.00000 0.01972 0.02870 D109 -1.58091 -0.00547 -0.01491 0.00000 -0.01462 -1.59552 Item Value Threshold Converged? Maximum Force 0.125223 0.000450 NO RMS Force 0.026685 0.000300 NO Maximum Displacement 0.266739 0.001800 NO RMS Displacement 0.082977 0.001200 NO Predicted change in Energy=-1.181559D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.619629 -1.070829 0.005888 2 6 0 -4.285467 -0.321221 -0.021370 3 6 0 -4.226676 1.154562 -0.005719 4 6 0 -5.424124 1.990078 -0.003263 5 6 0 -6.789311 1.305157 0.005729 6 6 0 -6.889267 -0.223933 0.015902 7 1 0 -5.664236 -1.741737 -0.870235 8 1 0 -5.366569 2.644444 0.882821 9 1 0 -7.328236 1.672214 0.894792 10 1 0 -7.488554 -0.525560 -0.858922 11 6 0 -1.377102 -1.055078 -0.005182 12 6 0 -0.091303 -0.234069 0.008548 13 6 0 -0.164933 1.298271 0.011278 14 6 0 -1.516896 2.014187 0.006341 15 6 0 -2.730043 1.205709 -0.004212 16 6 0 -2.675298 -0.273094 -0.027292 17 1 0 -1.358251 -1.722151 -0.883240 18 1 0 0.483875 -0.534107 0.900116 19 1 0 0.380323 1.647372 0.903681 20 1 0 -1.563698 2.664722 0.895925 21 1 0 -1.557623 2.680523 -0.871791 22 1 0 0.397994 1.655970 -0.866490 23 1 0 0.501414 -0.540350 -0.869123 24 1 0 -1.378559 -1.713229 0.882159 25 1 0 -5.631891 -1.724990 0.896794 26 1 0 -7.468783 -0.506254 0.910474 27 1 0 -7.345107 1.666610 -0.875069 28 1 0 -5.365685 2.650344 -0.884865 29 1 0 -2.699794 -0.402502 -1.163035 30 1 0 -4.261529 -0.649407 -1.112600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530569 0.000000 3 C 2.625418 1.477036 0.000000 4 C 3.067158 2.576620 1.460129 0.000000 5 C 2.648295 2.985812 2.567082 1.527394 0.000000 6 C 1.526209 2.605883 2.998351 2.654968 1.532387 7 H 1.104400 2.153936 3.347016 3.838716 3.364026 8 H 3.825742 3.283521 2.075719 1.103019 2.141769 9 H 3.351682 3.751210 3.270865 2.129127 1.102544 10 H 2.130280 3.317079 3.767043 3.364886 2.141982 11 C 4.242571 2.999566 3.605909 5.064718 5.904476 12 C 5.591293 4.195176 4.362316 5.778058 6.872593 13 C 5.946963 4.427485 4.064320 5.304517 6.624384 14 C 5.133200 3.622138 2.842887 3.907314 5.319876 15 C 3.678646 2.179714 1.497507 2.805942 4.060498 16 C 3.050667 1.610899 2.108421 3.560699 4.406481 17 H 4.401604 3.357681 4.156126 5.575512 6.281025 18 H 6.191968 4.862209 5.085413 6.487839 7.555267 19 H 6.647862 5.147881 4.721685 5.884862 7.233746 20 H 5.585435 4.143104 3.191394 4.020767 5.472467 21 H 5.598469 4.144251 3.194132 4.022547 5.480167 22 H 6.663952 5.153476 4.730740 5.895239 7.248530 23 H 6.205983 4.866306 5.096374 6.501138 7.571390 24 H 4.378036 3.347262 4.138155 5.555633 6.257397 25 H 1.105346 2.150918 3.328811 3.828185 3.363838 26 H 2.134571 3.322058 3.756193 3.353688 2.135757 27 H 3.353644 3.747221 3.277586 2.134210 1.102435 28 H 3.834717 3.277604 2.075476 1.102990 2.151603 29 H 3.215350 1.955598 2.468845 3.806769 4.583259 30 H 1.809156 1.139764 2.116767 3.090168 3.385360 6 7 8 9 10 6 C 0.000000 7 H 2.142352 0.000000 8 H 3.361211 4.732906 0.000000 9 H 2.135536 4.187992 2.189409 0.000000 10 H 1.102470 2.192567 4.193496 2.816278 0.000000 11 C 5.574514 4.427113 5.512790 6.607879 6.193473 12 C 6.797975 5.839769 6.072777 7.536082 7.453643 13 C 6.894475 6.345159 5.443233 7.227263 7.597304 14 C 5.819935 5.663548 3.998178 5.888800 6.546731 15 C 4.398116 4.248167 3.131781 4.708419 5.135294 16 C 4.214477 3.435290 4.072256 5.126821 4.891092 17 H 5.800453 4.306050 6.184880 7.093929 6.246042 18 H 7.432446 6.510897 6.658166 8.117693 8.164184 19 H 7.558894 7.153288 5.832783 7.708604 8.351505 20 H 6.122128 6.273007 3.802947 5.849356 6.954229 21 H 6.135983 6.034952 4.193809 6.118617 6.742038 22 H 7.577388 6.949464 6.104699 7.924455 8.182711 23 H 7.450205 6.281606 6.902568 8.325278 7.989988 24 H 5.773760 4.630197 5.907075 6.845439 6.463277 25 H 2.147122 1.767405 4.377504 3.797180 2.822829 26 H 1.102635 2.820237 3.787739 2.183054 1.769611 27 H 2.139105 3.800286 2.821515 1.769950 2.196917 28 H 3.375522 4.402240 1.767696 2.824096 3.820158 29 H 4.355854 3.266067 4.536639 5.473716 4.799984 30 H 2.891289 1.794299 4.006529 4.338690 3.239348 11 12 13 14 15 11 C 0.000000 12 C 1.525622 0.000000 13 C 2.647239 1.534110 0.000000 14 C 3.072468 2.662137 1.529824 0.000000 15 C 2.634693 3.006006 2.566826 1.457900 0.000000 16 C 1.515685 2.584538 2.961859 2.564114 1.479996 17 H 1.102872 2.148215 3.368548 3.844052 3.350652 18 H 2.134060 1.102609 2.137427 3.360910 3.764842 19 H 3.349300 2.136238 1.102524 2.130543 3.270125 20 H 3.831935 3.370219 2.146237 1.103063 2.073482 21 H 3.839050 3.379339 2.151747 1.103077 2.074208 22 H 3.352997 2.139474 1.102411 2.134702 3.275801 23 H 2.130765 1.102464 2.144680 3.371301 3.773475 24 H 1.104781 2.146658 3.361615 3.831426 3.336520 25 H 4.400634 5.806027 6.309666 5.630944 4.221556 26 H 6.184514 7.437390 7.577011 6.526488 5.120852 27 H 6.616749 7.550564 7.244044 5.904721 4.719071 28 H 5.514779 6.077592 5.447843 4.001515 3.131953 29 H 1.875098 2.864472 3.270652 2.933781 1.982455 30 H 3.116226 4.338233 4.673185 3.984943 2.648666 16 17 18 19 20 16 C 0.000000 17 H 2.137060 0.000000 18 H 3.302815 2.825815 0.000000 19 H 3.727160 4.191588 2.183938 0.000000 20 H 3.273950 4.738385 3.798036 2.194147 0.000000 21 H 3.268980 4.407200 4.200144 2.824064 1.767797 22 H 3.724334 3.807410 2.815086 1.770280 2.823459 23 H 3.297212 2.203453 1.769337 2.818444 4.201497 24 H 2.140706 1.765538 2.204385 3.793122 4.381886 25 H 3.421020 4.629529 6.230635 6.893446 5.984962 26 H 4.889915 6.483396 7.952714 8.139203 6.702636 27 H 5.127211 6.879405 8.323904 7.927584 6.128404 28 H 4.064493 5.931125 6.895233 6.100939 4.198395 29 H 1.143354 1.902497 3.796006 4.237974 3.864957 30 H 1.958478 3.103613 5.155888 5.557642 4.721856 21 22 23 24 25 21 H 0.000000 22 H 2.207753 0.000000 23 H 3.822782 2.198755 0.000000 24 H 4.734286 4.191111 2.824346 0.000000 25 H 6.255885 7.134393 6.491477 4.253374 0.000000 26 H 6.947937 8.349790 8.166528 6.208737 2.204467 27 H 5.875627 7.743112 8.150987 7.078902 4.192559 28 H 3.808204 5.848855 6.678595 6.169304 4.731671 29 H 3.300670 3.731157 3.217627 2.765228 3.819563 30 H 4.296223 5.204468 4.770409 3.663645 2.659405 26 27 28 29 30 26 H 0.000000 27 H 2.815102 0.000000 28 H 4.196471 2.210416 0.000000 29 H 5.201294 5.093435 4.062539 0.000000 30 H 3.794707 3.863781 3.487030 1.581936 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 2.143450 -1.526843 -0.060771 2 6 0 0.806041 -0.783740 -0.018607 3 6 0 0.740851 0.691784 -0.003969 4 6 0 1.934664 1.532355 0.011165 5 6 0 3.302812 0.853683 -0.011397 6 6 0 3.409404 -0.674428 -0.052932 7 1 0 2.190729 -2.215403 0.801407 8 1 0 1.874512 2.204524 -0.861315 9 1 0 3.840381 1.241253 -0.892539 10 1 0 4.009756 -0.991358 0.815730 11 6 0 -2.099108 -1.529703 -0.050913 12 6 0 -3.388453 -0.714164 -0.048245 13 6 0 -3.321472 0.818214 -0.019480 14 6 0 -1.972629 1.539727 0.000646 15 6 0 -0.755988 0.736467 -0.004967 16 6 0 -0.804323 -0.742722 -0.012280 17 1 0 -2.115304 -2.214743 0.813254 18 1 0 -3.962081 -0.998317 -0.945995 19 1 0 -3.867994 1.183203 -0.904723 20 1 0 -1.928407 2.208592 -0.875374 21 1 0 -1.935033 2.188059 0.892291 22 1 0 -3.886184 1.155368 0.865244 23 1 0 -3.980075 -1.040970 0.822736 24 1 0 -2.094553 -2.169480 -0.951582 25 1 0 2.158794 -2.162510 -0.964917 26 1 0 3.990384 -0.935805 -0.952903 27 1 0 3.856794 1.199375 0.876839 28 1 0 1.873121 2.174116 0.906119 29 1 0 -0.779575 -0.895320 1.120575 30 1 0 0.783230 -1.134369 1.065645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1686270 0.5360176 0.4411746 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 405.7567256719 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000216 0.000059 0.001031 Ang= -0.12 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) = 0.184429139908 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0043 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 0.006776103 -0.014105454 0.047938580 2 6 -0.000016585 -0.008507921 -0.037413727 3 6 0.103863330 0.011322954 0.015477041 4 6 0.015167132 0.011271338 -0.001675799 5 6 0.000135446 -0.003466357 -0.000692088 6 6 0.003419075 0.004296405 -0.000074048 7 1 0.000811661 -0.003473024 -0.000502841 8 1 0.000331638 0.006366749 0.004655378 9 1 -0.003641844 0.002308839 0.002432912 10 1 -0.003791299 -0.001391181 -0.002183602 11 6 -0.008731881 -0.015732394 0.041985489 12 6 -0.002383840 0.004734660 -0.000264073 13 6 -0.000782340 -0.003752855 -0.000580382 14 6 -0.015974610 0.012965265 -0.002572515 15 6 -0.114018442 -0.007923671 0.024973141 16 6 0.003641594 -0.011096412 -0.038178274 17 1 -0.000117380 -0.004222622 -0.001036016 18 1 0.003353768 -0.001934127 0.002449590 19 1 0.003528507 0.002198458 0.002407694 20 1 0.000045606 0.006168354 0.004802749 21 1 0.001342597 0.006568551 -0.004188840 22 1 0.003240112 0.002086030 -0.002180094 23 1 0.003739284 -0.001237088 -0.002149289 24 1 0.000760043 -0.004271355 0.002911360 25 1 -0.000731168 -0.003848863 0.002647731 26 1 -0.003316175 -0.001982502 0.002533026 27 1 -0.003242721 0.002132824 -0.002260734 28 1 -0.001100100 0.006358367 -0.004221793 29 1 0.002051594 -0.000685173 -0.027098870 30 1 0.005640896 0.008852204 -0.027941705 ------------------------------------------------------------------- Cartesian Forces: Max 0.114018442 RMS 0.019872125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102341897 RMS 0.009572301 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 --- 0.01186 0.01381 0.01742 0.01806 0.01892 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.03138 Eigenvalues --- 0.03422 0.03683 0.03736 0.03856 0.04450 Eigenvalues --- 0.04467 0.04473 0.04772 0.04789 0.06034 Eigenvalues --- 0.06035 0.06186 0.06194 0.06355 0.06376 Eigenvalues --- 0.06710 0.06718 0.09042 0.09150 0.09226 Eigenvalues --- 0.09701 0.09761 0.09846 0.10239 0.10260 Eigenvalues --- 0.10321 0.10358 0.10869 0.10883 0.11027 Eigenvalues --- 0.11204 0.12453 0.12668 0.13383 0.13389 Eigenvalues --- 0.20359 0.21903 0.22080 0.22081 0.22624 Eigenvalues --- 0.22663 0.24342 0.24530 0.24879 0.37027 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 0.37287 0.37889 0.42354 0.42909 Eigenvalues --- 0.42950 0.44787 0.46231 0.46425 0.46445 Eigenvalues --- 0.46456 0.46463 0.46484 0.57037 RFO step: Lambda=-7.42831760D-02 EMin= 1.18592084D-02 Quartic linear search produced a step of 0.39917. Iteration 1 RMS(Cart)= 0.07386024 RMS(Int)= 0.01469866 Iteration 2 RMS(Cart)= 0.03577518 RMS(Int)= 0.00116113 Iteration 3 RMS(Cart)= 0.00033277 RMS(Int)= 0.00114697 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00114697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89236 0.00165 0.06812 -0.04811 0.02034 2.91270 R2 2.88412 0.01063 0.06615 -0.02700 0.03926 2.92338 R3 2.08701 0.00248 0.01730 -0.00820 0.00910 2.09611 R4 2.08880 0.00442 0.01777 -0.00347 0.01431 2.10311 R5 2.79119 0.01457 0.04130 0.00093 0.04115 2.83234 R6 3.04416 -0.01842 -0.01492 -0.06822 -0.08155 2.96261 R7 2.15384 0.02432 0.03508 0.03619 0.07127 2.22512 R8 2.75924 0.00073 0.03246 -0.02382 0.00854 2.76779 R9 2.82988 -0.10234 -0.07224 -0.35265 -0.42646 2.40342 R10 2.88636 0.01157 0.06664 -0.02449 0.04191 2.92826 R11 2.08440 0.00753 0.01660 0.00597 0.02258 2.10698 R12 2.08435 0.00712 0.01659 0.00487 0.02146 2.10581 R13 2.89579 0.01297 0.06907 -0.02343 0.04548 2.94127 R14 2.08351 0.00451 0.01637 -0.00202 0.01435 2.09786 R15 2.08330 0.00414 0.01631 -0.00298 0.01333 2.09663 R16 2.08337 0.00417 0.01633 -0.00290 0.01343 2.09680 R17 2.08368 0.00431 0.01641 -0.00261 0.01380 2.09748 R18 2.88301 0.01125 0.06568 -0.02519 0.04053 2.92354 R19 2.86423 0.00168 0.06080 -0.04274 0.01851 2.88274 R20 2.08413 0.00338 0.01653 -0.00521 0.01132 2.09544 R21 2.08773 0.00488 0.01749 -0.00198 0.01551 2.10325 R22 2.89905 0.01349 0.07015 -0.02332 0.04652 2.94557 R23 2.08363 0.00426 0.01640 -0.00273 0.01366 2.09729 R24 2.08336 0.00407 0.01633 -0.00319 0.01313 2.09649 R25 2.89095 0.01218 0.06756 -0.02419 0.04305 2.93400 R26 2.08347 0.00439 0.01636 -0.00233 0.01402 2.09749 R27 2.08326 0.00407 0.01630 -0.00316 0.01314 2.09639 R28 2.75503 0.00070 0.03164 -0.02340 0.00822 2.76325 R29 2.08449 0.00751 0.01663 0.00589 0.02251 2.10700 R30 2.08451 0.00725 0.01663 0.00519 0.02182 2.10633 R31 2.79679 0.01519 0.04266 0.00142 0.04505 2.84184 R32 2.16063 0.02695 0.03689 0.04175 0.07864 2.23926 A1 2.04147 -0.01327 -0.01395 -0.04371 -0.05693 1.98454 A2 1.89505 0.00267 0.00642 -0.00138 0.00454 1.89959 A3 1.89006 0.00552 0.00512 0.02375 0.02924 1.91930 A4 1.88462 0.00480 0.00370 0.01651 0.02096 1.90558 A5 1.89008 0.00392 0.00509 0.01196 0.01604 1.90612 A6 1.85400 -0.00297 -0.00613 -0.00424 -0.01066 1.84334 A7 2.12216 0.00842 0.00725 0.02931 0.03432 2.15648 A8 2.65940 0.00018 -0.00264 0.00127 -0.00457 2.65483 A9 1.46493 0.00811 0.01857 0.05695 0.07593 1.54086 A10 1.50114 -0.00887 -0.00479 -0.03363 -0.03885 1.46230 A11 1.87235 -0.00287 -0.00593 -0.01526 -0.02299 1.84936 A12 1.55489 -0.00193 -0.01322 0.01100 -0.00146 1.55343 A13 2.14018 0.00593 0.01216 0.00933 0.02180 2.16198 A14 1.64478 0.00972 0.00581 0.03614 0.04063 1.68541 A15 2.49821 -0.01564 -0.01797 -0.04542 -0.06242 2.43579 A16 2.06737 -0.01182 -0.00731 -0.03956 -0.04734 2.02003 A17 1.87342 0.00464 0.00076 0.01822 0.01865 1.89207 A18 1.87312 0.00443 0.00067 0.02059 0.02184 1.89496 A19 1.88382 0.00158 0.00350 -0.00475 0.00011 1.88393 A20 1.89705 0.00450 0.00702 0.01439 0.02065 1.91770 A21 1.85896 -0.00276 -0.00483 -0.00653 -0.01166 1.84730 A22 2.10111 0.00458 0.00177 0.01861 0.01969 2.12080 A23 1.86748 -0.00161 -0.00086 -0.00917 -0.00954 1.85794 A24 1.87432 -0.00064 0.00093 0.00138 0.00208 1.87640 A25 1.87021 -0.00190 -0.00016 -0.01177 -0.01156 1.85865 A26 1.87505 -0.00049 0.00115 0.00177 0.00280 1.87785 A27 1.86364 -0.00040 -0.00355 -0.00297 -0.00660 1.85704 A28 2.09370 0.00598 -0.00005 0.02427 0.02402 2.11772 A29 1.87044 -0.00182 -0.00012 -0.00608 -0.00604 1.86440 A30 1.87598 -0.00128 0.00133 -0.00509 -0.00388 1.87209 A31 1.87884 -0.00107 0.00212 -0.00227 0.00007 1.87891 A32 1.87042 -0.00220 -0.00015 -0.01109 -0.01141 1.85901 A33 1.86297 -0.00013 -0.00371 -0.00207 -0.00585 1.85712 A34 2.03125 -0.01635 -0.01665 -0.05188 -0.06740 1.96385 A35 1.89469 0.00592 0.00636 0.01687 0.02409 1.91877 A36 1.89070 0.00410 0.00526 0.01111 0.01525 1.90595 A37 1.89134 0.00392 0.00546 0.00522 0.01043 1.90177 A38 1.89435 0.00680 0.00624 0.02774 0.03385 1.92820 A39 1.85371 -0.00355 -0.00622 -0.00575 -0.01237 1.84133 A40 2.09104 0.00546 -0.00080 0.02317 0.02216 2.11320 A41 1.87600 -0.00105 0.00134 -0.00402 -0.00303 1.87297 A42 1.87177 -0.00153 0.00025 -0.00502 -0.00436 1.86740 A43 1.87067 -0.00244 -0.00005 -0.01355 -0.01347 1.85720 A44 1.88044 -0.00073 0.00254 -0.00080 0.00163 1.88206 A45 1.86259 -0.00019 -0.00380 -0.00201 -0.00587 1.85672 A46 2.10580 0.00625 0.00306 0.02335 0.02572 2.13152 A47 1.86918 -0.00230 -0.00044 -0.01298 -0.01287 1.85632 A48 1.87357 -0.00103 0.00074 0.00062 0.00104 1.87461 A49 1.86658 -0.00213 -0.00111 -0.01137 -0.01171 1.85487 A50 1.87219 -0.00119 0.00034 0.00054 0.00035 1.87254 A51 1.86419 -0.00016 -0.00341 -0.00266 -0.00618 1.85801 A52 2.06677 -0.01141 -0.00745 -0.03838 -0.04611 2.02065 A53 1.88692 0.00182 0.00434 -0.00566 0.00072 1.88764 A54 1.89430 0.00377 0.00627 0.01295 0.01769 1.91198 A55 1.87295 0.00455 0.00063 0.01882 0.01890 1.89185 A56 1.87392 0.00450 0.00088 0.02093 0.02248 1.89640 A57 1.85896 -0.00268 -0.00483 -0.00631 -0.01143 1.84752 A58 2.58789 -0.02191 -0.02152 -0.06597 -0.08746 2.50043 A59 1.57362 0.01993 0.01433 0.06566 0.07995 1.65357 A60 2.12167 0.00198 0.00718 0.00031 0.00750 2.12917 A61 2.56928 0.00649 0.00056 0.02231 0.01699 2.58627 A62 1.56362 -0.02078 -0.01537 -0.06823 -0.08187 1.48175 A63 1.54965 0.00418 -0.00365 0.04108 0.03811 1.58776 A64 2.14953 0.01391 0.01454 0.04164 0.05328 2.20281 A65 1.54524 0.00200 0.00910 0.02494 0.03152 1.57676 A66 1.69894 0.00259 0.00108 0.02911 0.02876 1.72770 D1 0.02510 0.00619 0.00654 0.06611 0.07233 0.09742 D2 3.11719 -0.00773 -0.00711 -0.09012 -0.09977 3.01742 D3 -1.83501 0.00401 0.00223 0.04720 0.04618 -1.78883 D4 2.16209 0.00520 0.00678 0.05546 0.06351 2.22560 D5 -1.02901 -0.00873 -0.00688 -0.10077 -0.10859 -1.13760 D6 0.30198 0.00302 0.00246 0.03655 0.03736 0.33934 D7 -2.11510 0.00599 0.00550 0.06220 0.06900 -2.04609 D8 0.97699 -0.00793 -0.00815 -0.09403 -0.10310 0.87390 D9 2.30798 0.00381 0.00119 0.04329 0.04285 2.35083 D10 -0.00520 -0.00212 -0.00147 -0.02406 -0.02579 -0.03099 D11 2.14123 -0.00076 0.00128 -0.01456 -0.01304 2.12819 D12 -2.14498 -0.00241 -0.00241 -0.02236 -0.02451 -2.16949 D13 -2.14758 -0.00011 -0.00314 -0.00449 -0.00826 -2.15584 D14 -0.00115 0.00125 -0.00038 0.00502 0.00449 0.00334 D15 1.99583 -0.00040 -0.00407 -0.00279 -0.00698 1.98885 D16 2.13499 -0.00109 -0.00042 -0.01406 -0.01524 2.11975 D17 -2.00177 0.00027 0.00234 -0.00456 -0.00248 -2.00426 D18 -0.00479 -0.00139 -0.00136 -0.01236 -0.01395 -0.01875 D19 -0.03221 -0.00718 -0.00839 -0.07235 -0.08204 -0.11425 D20 3.11394 -0.00761 -0.00779 -0.07994 -0.08883 3.02511 D21 3.13238 -0.00071 -0.00201 0.00020 -0.00144 3.13095 D22 -0.00465 -0.00114 -0.00141 -0.00739 -0.00823 -0.01288 D23 1.60000 0.00387 0.01302 -0.00204 0.00949 1.60949 D24 -1.53703 0.00344 0.01362 -0.00963 0.00270 -1.53433 D25 -0.00126 0.00037 0.00062 0.00234 0.00273 0.00147 D26 -3.09464 0.01265 0.01298 0.13955 0.14921 -2.94543 D27 1.48943 0.00963 0.01170 0.10932 0.12152 1.61094 D28 3.09807 -0.01133 -0.01099 -0.13035 -0.14030 2.95776 D29 0.00469 0.00095 0.00137 0.00686 0.00617 0.01086 D30 -1.69443 -0.00206 0.00009 -0.02338 -0.02152 -1.71595 D31 -1.31081 -0.01371 -0.01596 -0.14523 -0.16155 -1.47236 D32 1.87900 -0.00143 -0.00360 -0.00802 -0.01507 1.86393 D33 0.17988 -0.00445 -0.00488 -0.03825 -0.04277 0.13711 D34 0.01729 0.00311 0.00442 0.03047 0.03326 0.05055 D35 2.15388 0.00069 0.00455 0.01116 0.01533 2.16921 D36 -2.13688 0.00188 -0.00033 0.02234 0.02203 -2.11485 D37 -3.13189 0.00399 0.00356 0.04357 0.04426 -3.08762 D38 -0.99529 0.00157 0.00368 0.02426 0.02633 -0.96896 D39 0.99713 0.00276 -0.00120 0.03543 0.03303 1.03016 D40 -3.14001 0.00068 -0.00047 0.00843 0.00652 -3.13349 D41 0.00505 0.00118 0.00151 0.00789 0.00835 0.01339 D42 0.00799 -0.00008 0.00023 -0.00265 -0.00274 0.00525 D43 -3.13014 0.00041 0.00220 -0.00319 -0.00091 -3.13106 D44 0.00297 0.00096 0.00077 0.01159 0.01273 0.01570 D45 2.14040 0.00028 0.00108 0.00096 0.00267 2.14307 D46 -2.14727 -0.00126 -0.00298 -0.00622 -0.00849 -2.15576 D47 -2.12839 0.00191 0.00204 0.01962 0.02107 -2.10732 D48 0.00904 0.00124 0.00235 0.00899 0.01101 0.02005 D49 2.00456 -0.00031 -0.00170 0.00181 -0.00015 2.00440 D50 2.14520 0.00200 0.00233 0.02235 0.02402 2.16922 D51 -2.00056 0.00132 0.00264 0.01172 0.01396 -1.98660 D52 -0.00504 -0.00022 -0.00141 0.00455 0.00280 -0.00224 D53 -0.00847 -0.00134 -0.00205 -0.01357 -0.01481 -0.02328 D54 -2.15082 -0.00237 -0.00373 -0.02136 -0.02484 -2.17566 D55 2.13402 -0.00062 -0.00040 -0.01243 -0.01261 2.12141 D56 -2.14457 -0.00082 -0.00203 -0.00422 -0.00574 -2.15031 D57 1.99626 -0.00184 -0.00370 -0.01201 -0.01577 1.98049 D58 -0.00209 -0.00010 -0.00037 -0.00308 -0.00354 -0.00563 D59 2.14142 0.00080 0.00159 0.00406 0.00609 2.14751 D60 -0.00093 -0.00022 -0.00009 -0.00373 -0.00394 -0.00487 D61 -1.99928 0.00152 0.00324 0.00520 0.00829 -1.99099 D62 0.00871 0.00249 0.00216 0.02773 0.02949 0.03821 D63 2.14689 0.00226 0.00268 0.02276 0.02471 2.17160 D64 -2.13910 0.00078 -0.00094 0.01606 0.01440 -2.12470 D65 2.14701 0.00075 0.00274 0.01112 0.01427 2.16128 D66 -1.99800 0.00052 0.00326 0.00614 0.00948 -1.98852 D67 -0.00080 -0.00095 -0.00036 -0.00056 -0.00082 -0.00163 D68 -2.13037 0.00181 0.00141 0.01897 0.02085 -2.10952 D69 0.00780 0.00158 0.00193 0.01400 0.01606 0.02387 D70 2.00500 0.00011 -0.00170 0.00729 0.00576 2.01076 D71 -3.10934 0.00859 0.00814 0.09027 0.10244 -3.00690 D72 -0.02535 -0.00659 -0.00682 -0.07525 -0.08112 -0.10647 D73 1.68186 -0.00129 0.00080 -0.02140 -0.01818 1.66368 D74 1.03380 0.00925 0.00708 0.10068 0.10977 1.14357 D75 -2.16540 -0.00594 -0.00788 -0.06484 -0.07378 -2.23918 D76 -0.45818 -0.00064 -0.00026 -0.01099 -0.01085 -0.46903 D77 -0.97217 0.00782 0.00837 0.09023 0.10048 -0.87169 D78 2.11182 -0.00737 -0.00659 -0.07529 -0.08307 2.02875 D79 -2.46415 -0.00207 0.00103 -0.02144 -0.02014 -2.48429 D80 0.00455 0.00105 0.00144 0.01365 0.01367 0.01822 D81 2.14196 0.00068 0.00178 0.00363 0.00476 2.14672 D82 -2.14460 -0.00111 -0.00200 -0.00540 -0.00798 -2.15258 D83 -2.13623 0.00061 0.00023 0.01403 0.01355 -2.12268 D84 0.00118 0.00025 0.00058 0.00401 0.00464 0.00582 D85 1.99780 -0.00155 -0.00320 -0.00502 -0.00810 1.98970 D86 2.14814 0.00239 0.00343 0.02342 0.02610 2.17424 D87 -1.99763 0.00203 0.00377 0.01340 0.01719 -1.98044 D88 -0.00101 0.00023 -0.00001 0.00437 0.00444 0.00344 D89 -0.00250 -0.00101 -0.00085 -0.01208 -0.01307 -0.01557 D90 2.13040 -0.00162 -0.00171 -0.01938 -0.01997 2.11043 D91 -2.14300 -0.00186 -0.00195 -0.02304 -0.02383 -2.16683 D92 -2.14117 -0.00055 -0.00151 -0.00126 -0.00359 -2.14475 D93 -0.00826 -0.00116 -0.00237 -0.00856 -0.01049 -0.01875 D94 2.00153 -0.00140 -0.00261 -0.01222 -0.01435 1.98718 D95 2.14731 0.00122 0.00278 0.00698 0.00887 2.15618 D96 -2.00298 0.00061 0.00192 -0.00031 0.00197 -2.00101 D97 0.00681 0.00037 0.00168 -0.00397 -0.00189 0.00492 D98 3.13205 -0.00216 -0.00131 -0.03375 -0.03132 3.10073 D99 -0.01361 -0.00275 -0.00363 -0.03312 -0.03347 -0.04708 D100 0.99212 -0.00027 -0.00234 -0.01451 -0.01514 0.97698 D101 -2.15354 -0.00086 -0.00465 -0.01387 -0.01730 -2.17083 D102 -1.00046 -0.00155 0.00251 -0.02640 -0.02259 -1.02304 D103 2.13708 -0.00214 0.00019 -0.02577 -0.02474 2.11233 D104 -0.00462 -0.00112 -0.00140 -0.00731 -0.00815 -0.01277 D105 -3.11502 0.00678 0.00669 0.08116 0.08742 -3.02761 D106 1.54393 0.00038 -0.00702 0.02502 0.01721 1.56115 D107 3.13911 -0.00074 -0.00021 -0.00742 -0.00656 3.13255 D108 0.02870 0.00717 0.00787 0.08105 0.08901 0.11772 D109 -1.59552 0.00076 -0.00584 0.02491 0.01881 -1.57672 Item Value Threshold Converged? Maximum Force 0.102342 0.000450 NO RMS Force 0.009572 0.000300 NO Maximum Displacement 0.432662 0.001800 NO RMS Displacement 0.102154 0.001200 NO Predicted change in Energy=-5.498411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.605909 -1.133305 0.008289 2 6 0 -4.257757 -0.395177 -0.107304 3 6 0 -4.122293 1.096403 -0.050067 4 6 0 -5.259608 2.018700 -0.017173 5 6 0 -6.660687 1.358137 0.025316 6 6 0 -6.830280 -0.188802 0.052905 7 1 0 -5.710444 -1.825082 -0.852451 8 1 0 -5.159275 2.669457 0.882604 9 1 0 -7.163992 1.746648 0.935343 10 1 0 -7.484547 -0.470803 -0.797724 11 6 0 -1.378850 -1.138453 -0.013930 12 6 0 -0.145140 -0.206406 0.037821 13 6 0 -0.307213 1.343869 0.034068 14 6 0 -1.700459 2.028311 0.002765 15 6 0 -2.850839 1.126837 -0.043482 16 6 0 -2.690323 -0.366470 -0.119605 17 1 0 -1.295881 -1.827899 -0.878426 18 1 0 0.422145 -0.460122 0.957365 19 1 0 0.200467 1.713486 0.949286 20 1 0 -1.792653 2.670151 0.909801 21 1 0 -1.755778 2.721913 -0.868006 22 1 0 0.272192 1.736052 -0.826845 23 1 0 0.505609 -0.482070 -0.817361 24 1 0 -1.382718 -1.791033 0.887664 25 1 0 -5.608827 -1.779722 0.914226 26 1 0 -7.397013 -0.427618 0.976886 27 1 0 -7.237755 1.743369 -0.840454 28 1 0 -5.188868 2.700918 -0.895432 29 1 0 -2.677173 -0.491456 -1.297889 30 1 0 -4.241090 -0.678183 -1.250147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541333 0.000000 3 C 2.678828 1.498812 0.000000 4 C 3.171073 2.615077 1.464650 0.000000 5 C 2.705573 2.977543 2.552965 1.549571 0.000000 6 C 1.546984 2.585755 2.999258 2.710163 1.556452 7 H 1.109214 2.170293 3.420690 3.959242 3.436032 8 H 3.927455 3.344343 2.102309 1.114967 2.169964 9 H 3.403113 3.757755 3.262788 2.146620 1.110138 10 H 2.148917 3.300693 3.784162 3.428882 2.168216 11 C 4.227121 2.974775 3.538696 5.002791 5.842286 12 C 5.538954 4.119505 4.186022 5.577805 6.700769 13 C 5.849208 4.318688 3.824023 4.998425 6.353496 14 C 5.024777 3.524937 2.595481 3.559218 5.005347 15 C 3.563893 2.073648 1.271835 2.568712 3.817482 16 C 3.017456 1.567746 2.048261 3.507243 4.331173 17 H 4.454780 3.379354 4.150461 5.590100 6.304658 18 H 6.139328 4.799919 4.908116 6.275078 7.371654 19 H 6.534806 5.043670 4.479481 5.553343 6.932202 20 H 5.460762 4.062940 2.970732 3.647390 5.118735 21 H 5.518524 4.068761 2.985247 3.673589 5.168757 22 H 6.594144 5.057699 4.508218 5.597882 6.995271 23 H 6.201327 4.816782 4.949525 6.334973 7.446627 24 H 4.363628 3.347271 4.089242 5.510270 6.206276 25 H 1.112918 2.187664 3.378127 3.926508 3.426766 26 H 2.155047 3.321362 3.755138 3.397222 2.153272 27 H 3.414460 3.740491 3.278625 2.160246 1.109490 28 H 3.961300 3.327749 2.103970 1.114344 2.194786 29 H 3.270407 1.981164 2.483290 3.822314 4.586965 30 H 1.911420 1.177481 2.145568 3.135407 3.409963 6 7 8 9 10 6 C 0.000000 7 H 2.179705 0.000000 8 H 3.413254 4.849235 0.000000 9 H 2.153143 4.250442 2.207544 0.000000 10 H 1.109577 2.232601 4.253425 2.832554 0.000000 11 C 5.533931 4.465119 5.440181 6.533973 6.191900 12 C 6.685180 5.863899 5.841728 7.340589 7.391545 13 C 6.700734 6.326379 5.100951 6.927478 7.449768 14 C 5.588664 5.626723 3.626098 5.549705 6.351537 15 C 4.192391 4.188746 2.926805 4.466044 4.959091 16 C 4.147357 3.433038 4.039430 5.058844 4.843069 17 H 5.846673 4.414640 6.184921 7.106467 6.336230 18 H 7.313640 6.538134 6.399382 7.900620 8.099150 19 H 7.338501 7.120856 5.444736 7.364547 8.178178 20 H 5.855388 6.217857 3.366732 5.450211 6.721525 21 H 5.922070 6.026176 3.827686 5.783770 6.558748 22 H 7.411082 6.962346 5.770121 7.642137 8.064618 23 H 7.393148 6.359578 6.701709 8.176915 7.990188 24 H 5.739329 4.664587 5.844516 6.777948 6.466518 25 H 2.182853 1.770178 4.471945 3.854124 2.856986 26 H 1.109937 2.853751 3.822071 2.187111 1.777292 27 H 2.167351 3.881580 2.854234 1.777331 2.228293 28 H 3.456017 4.556156 1.778561 2.857180 3.916567 29 H 4.377732 3.343308 4.572390 5.488896 4.833367 30 H 2.939616 1.905923 4.074111 4.381726 3.281419 11 12 13 14 15 11 C 0.000000 12 C 1.547072 0.000000 13 C 2.704188 1.558728 0.000000 14 C 3.183097 2.722904 1.552603 0.000000 15 C 2.701697 3.017442 2.554047 1.462248 0.000000 16 C 1.525479 2.555065 2.937360 2.594181 1.503837 17 H 1.108861 2.189282 3.445319 3.976247 3.441728 18 H 2.155720 1.109840 2.153792 3.407199 3.772606 19 H 3.399351 2.153183 1.109946 2.146750 3.261934 20 H 3.940810 3.427715 2.175423 1.114977 2.100078 21 H 3.971643 3.462618 2.193419 1.114624 2.103157 22 H 3.413144 2.166784 1.109364 2.159866 3.276908 23 H 2.151169 1.109414 2.172478 3.441127 3.801738 24 H 1.112991 2.182860 3.422418 3.933369 3.396524 25 H 4.377831 5.752850 6.215996 5.532378 4.119682 26 H 6.140463 7.315766 7.368333 6.279428 4.911738 27 H 6.581399 7.407981 6.996915 5.608374 4.501145 28 H 5.480334 5.895989 5.151322 3.664445 2.944474 29 H 1.937214 2.876902 3.280128 2.999149 2.054889 30 H 3.151587 4.319519 4.605789 3.917869 2.578165 16 17 18 19 20 16 C 0.000000 17 H 2.157789 0.000000 18 H 3.294858 2.862264 0.000000 19 H 3.718253 4.256877 2.184898 0.000000 20 H 3.329648 4.865902 3.834867 2.211175 0.000000 21 H 3.312338 4.573008 4.266225 2.854184 1.778943 22 H 3.700983 3.894003 2.833561 1.777722 2.855182 23 H 3.273256 2.249523 1.776823 2.834541 4.266333 24 H 2.180321 1.768608 2.243594 3.846028 4.480034 25 H 3.403491 4.670912 6.173801 6.778762 5.862130 26 H 4.833111 6.528918 7.819249 7.893464 6.403868 27 H 5.064601 6.932623 8.170777 7.650569 5.794088 28 H 4.031563 5.972087 6.701380 5.781258 3.846309 29 H 1.184967 1.967231 3.833135 4.265252 3.956265 30 H 1.944266 3.183438 5.163954 5.503182 4.676704 21 22 23 24 25 21 H 0.000000 22 H 2.255278 0.000000 23 H 3.921982 2.230389 0.000000 24 H 4.856772 4.256595 2.861167 0.000000 25 H 6.187653 7.069538 6.486032 4.226207 0.000000 26 H 6.719130 8.170166 8.103932 6.167544 2.242704 27 H 5.568697 7.509964 8.056848 7.054066 4.259634 28 H 3.433265 5.546067 6.524153 6.151734 4.850501 29 H 3.370387 3.725913 3.218866 2.853271 3.892001 30 H 4.228884 5.135896 4.770421 3.738845 2.787221 26 27 28 29 30 26 H 0.000000 27 H 2.835713 0.000000 28 H 4.262535 2.262269 0.000000 29 H 5.239806 5.099275 4.081891 0.000000 30 H 3.870699 3.874502 3.527382 1.575748 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 2.121337 -1.585223 -0.081337 2 6 0 0.773414 -0.849698 0.052129 3 6 0 0.638654 0.642924 0.033266 4 6 0 1.776403 1.565237 0.025117 5 6 0 3.177226 0.905342 -0.033226 6 6 0 3.346161 -0.640449 -0.100560 7 1 0 2.224840 -2.299015 0.761363 8 1 0 1.677116 2.239028 -0.857663 9 1 0 3.681471 1.316960 -0.932511 10 1 0 3.999585 -0.944595 0.743059 11 6 0 -2.105741 -1.588990 -0.062782 12 6 0 -3.338996 -0.655348 -0.091507 13 6 0 -3.176244 0.894239 -0.047640 14 6 0 -1.782724 1.577003 0.002466 15 6 0 -0.632780 0.674104 0.026408 16 6 0 -0.794018 -0.820594 0.063860 17 1 0 -2.189744 -2.300463 0.783577 18 1 0 -3.905615 -0.885004 -1.017761 19 1 0 -3.682987 1.287571 -0.953444 20 1 0 -1.689481 2.241979 -0.887639 21 1 0 -1.727836 2.247892 0.890880 22 1 0 -3.756204 1.264357 0.822617 23 1 0 -3.990589 -0.952674 0.755738 24 1 0 -2.101398 -2.218103 -0.980902 25 1 0 2.124736 -2.208063 -1.003641 26 1 0 3.913569 -0.855618 -1.029919 27 1 0 3.753732 1.267852 0.842671 28 1 0 1.705221 2.224611 0.920617 29 1 0 -0.808219 -0.975920 1.238517 30 1 0 0.755656 -1.162075 1.187280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0571409 0.5712437 0.4603328 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 407.6671007890 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001758 0.000147 0.002177 Ang= -0.32 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) = 0.148705333065 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0034 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 0.013363354 0.003823743 0.039300697 2 6 -0.030926672 -0.028594902 -0.052233452 3 6 -0.126364651 0.010051155 0.014876836 4 6 -0.008116060 0.004459533 -0.000083195 5 6 0.004116441 -0.005043791 -0.000503884 6 6 0.007783779 0.005038785 -0.000679623 7 1 0.000520647 0.000928408 0.002380123 8 1 -0.000090506 0.000624087 -0.001159305 9 1 -0.000881307 0.000133243 -0.001326729 10 1 -0.000174548 0.001189863 0.001215403 11 6 -0.010167665 0.003277947 0.037481527 12 6 -0.006899989 0.005355047 -0.000617053 13 6 -0.004271894 -0.004967923 -0.000481044 14 6 0.007184040 0.006172761 -0.000781203 15 6 0.124929660 0.005784713 0.021260073 16 6 0.028454643 -0.022903826 -0.050897068 17 1 0.000385944 0.000683257 0.002227233 18 1 -0.000008407 -0.000515546 -0.001188545 19 1 0.000861159 0.000141997 -0.001277728 20 1 0.000490557 0.000465741 -0.001092360 21 1 0.002291308 -0.000256907 0.001416164 22 1 -0.000503413 -0.000829975 0.001189452 23 1 0.000041880 0.001448156 0.001233786 24 1 0.000258850 0.001752537 -0.001398298 25 1 -0.000343503 0.001945749 -0.001508513 26 1 0.000069973 -0.000492688 -0.001135170 27 1 0.000541555 -0.000872495 0.001200656 28 1 -0.002431326 -0.000407727 0.001313836 29 1 0.006241905 0.002127136 -0.002752923 30 1 -0.006355757 0.009481922 -0.005979693 ------------------------------------------------------------------- Cartesian Forces: Max 0.126364651 RMS 0.022303724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117018707 RMS 0.009580821 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= -3.57D-02 DEPred=-5.50D-02 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 8.4853D-01 2.1729D+00 Trust test= 6.50D-01 RLast= 7.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01240 0.01440 0.01701 0.01837 0.01862 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.03092 Eigenvalues --- 0.03491 0.03644 0.03675 0.03769 0.04290 Eigenvalues --- 0.04442 0.04448 0.04972 0.05011 0.06013 Eigenvalues --- 0.06014 0.06182 0.06183 0.06380 0.06405 Eigenvalues --- 0.06763 0.06770 0.09076 0.09100 0.09234 Eigenvalues --- 0.09392 0.09410 0.09758 0.10436 0.10472 Eigenvalues --- 0.10495 0.10513 0.10527 0.10581 0.10795 Eigenvalues --- 0.10924 0.12372 0.12557 0.13447 0.13460 Eigenvalues --- 0.20476 0.21794 0.22067 0.22071 0.22364 Eigenvalues --- 0.23681 0.23781 0.24569 0.35593 0.36220 Eigenvalues --- 0.37221 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 0.37649 0.41556 0.42497 0.43147 Eigenvalues --- 0.44464 0.44597 0.46243 0.46426 0.46444 Eigenvalues --- 0.46463 0.46482 0.53377 0.56021 RFO step: Lambda=-4.70186899D-02 EMin= 1.24026900D-02 Quartic linear search produced a step of -0.21645. Iteration 1 RMS(Cart)= 0.06323737 RMS(Int)= 0.00269396 Iteration 2 RMS(Cart)= 0.00387269 RMS(Int)= 0.00146998 Iteration 3 RMS(Cart)= 0.00004254 RMS(Int)= 0.00146994 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00146994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91270 -0.01661 -0.00440 -0.02128 -0.02478 2.88791 R2 2.92338 -0.00339 -0.00850 0.00304 -0.00553 2.91784 R3 2.09611 -0.00248 -0.00197 -0.00171 -0.00368 2.09243 R4 2.10311 -0.00236 -0.00310 0.00078 -0.00232 2.10079 R5 2.83234 0.01241 -0.00891 0.02848 0.02124 2.85358 R6 2.96261 0.03217 0.01765 0.04844 0.06846 3.03107 R7 2.22512 0.00343 -0.01543 0.03313 0.01770 2.24282 R8 2.76779 0.00555 -0.00185 0.00773 0.00598 2.77377 R9 2.40342 0.11702 0.09231 0.09027 0.18023 2.58365 R10 2.92826 -0.00578 -0.00907 0.00168 -0.00847 2.91979 R11 2.10698 -0.00058 -0.00489 0.00737 0.00248 2.10946 R12 2.10581 -0.00144 -0.00464 0.00552 0.00088 2.10669 R13 2.94127 -0.00536 -0.00984 0.00256 -0.00830 2.93297 R14 2.09786 -0.00064 -0.00311 0.00364 0.00053 2.09839 R15 2.09663 -0.00152 -0.00289 0.00181 -0.00107 2.09556 R16 2.09680 -0.00113 -0.00291 0.00246 -0.00044 2.09635 R17 2.09748 -0.00087 -0.00299 0.00302 0.00003 2.09751 R18 2.92354 -0.00256 -0.00877 0.00475 -0.00408 2.91946 R19 2.88274 -0.01240 -0.00401 -0.01507 -0.01837 2.86436 R20 2.09544 -0.00213 -0.00245 -0.00007 -0.00252 2.09292 R21 2.10325 -0.00216 -0.00336 0.00165 -0.00171 2.10154 R22 2.94557 -0.00556 -0.01007 0.00221 -0.00866 2.93691 R23 2.09729 -0.00087 -0.00296 0.00297 0.00001 2.09730 R24 2.09649 -0.00129 -0.00284 0.00209 -0.00075 2.09574 R25 2.93400 -0.00600 -0.00932 0.00132 -0.00884 2.92516 R26 2.09749 -0.00061 -0.00304 0.00354 0.00050 2.09799 R27 2.09639 -0.00148 -0.00284 0.00179 -0.00105 2.09534 R28 2.76325 0.00613 -0.00178 0.00842 0.00672 2.76997 R29 2.10700 -0.00066 -0.00487 0.00721 0.00233 2.10934 R30 2.10633 -0.00138 -0.00472 0.00577 0.00105 2.10738 R31 2.84184 0.01255 -0.00975 0.03231 0.02268 2.86452 R32 2.23926 0.00258 -0.01702 0.03488 0.01786 2.25712 A1 1.98454 -0.00125 0.01232 -0.03010 -0.01585 1.96869 A2 1.89959 -0.00076 -0.00098 -0.00575 -0.00742 1.89217 A3 1.91930 0.00159 -0.00633 0.02332 0.01646 1.93576 A4 1.90558 0.00034 -0.00454 0.01110 0.00460 1.91018 A5 1.90612 0.00035 -0.00347 0.00791 0.00510 1.91121 A6 1.84334 -0.00021 0.00231 -0.00478 -0.00210 1.84124 A7 2.15648 -0.00297 -0.00743 0.00350 -0.01029 2.14619 A8 2.65483 -0.01498 0.00099 -0.04736 -0.04878 2.60605 A9 1.54086 0.00251 -0.01643 0.07507 0.06369 1.60455 A10 1.46230 0.01669 0.00841 0.02106 0.02848 1.49078 A11 1.84936 0.00029 0.00498 -0.01514 -0.01083 1.83852 A12 1.55343 0.00094 0.00032 0.03205 0.03524 1.58867 A13 2.16198 0.00375 -0.00472 0.02124 0.01816 2.18014 A14 1.68541 -0.01756 -0.00879 -0.02285 -0.03020 1.65521 A15 2.43579 0.01381 0.01351 0.00157 0.01188 2.44767 A16 2.02003 -0.00742 0.01025 -0.03867 -0.02827 1.99176 A17 1.89207 0.00330 -0.00404 0.01669 0.01279 1.90486 A18 1.89496 0.00317 -0.00473 0.02098 0.01583 1.91079 A19 1.88393 0.00007 -0.00002 -0.00518 -0.00721 1.87672 A20 1.91770 0.00252 -0.00447 0.01587 0.01337 1.93107 A21 1.84730 -0.00120 0.00252 -0.00763 -0.00510 1.84220 A22 2.12080 0.00119 -0.00426 0.01034 0.00489 2.12569 A23 1.85794 -0.00052 0.00206 -0.00805 -0.00614 1.85180 A24 1.87640 0.00049 -0.00045 0.00782 0.00815 1.88455 A25 1.85865 -0.00104 0.00250 -0.01148 -0.00891 1.84974 A26 1.87785 -0.00008 -0.00061 0.00576 0.00570 1.88355 A27 1.85704 -0.00022 0.00143 -0.00714 -0.00582 1.85121 A28 2.11772 0.00615 -0.00520 0.02371 0.01861 2.13633 A29 1.86440 -0.00166 0.00131 -0.00373 -0.00299 1.86142 A30 1.87209 -0.00142 0.00084 -0.00416 -0.00284 1.86926 A31 1.87891 -0.00173 -0.00001 0.00004 0.00005 1.87896 A32 1.85901 -0.00229 0.00247 -0.01283 -0.01050 1.84851 A33 1.85712 0.00047 0.00127 -0.00641 -0.00514 1.85198 A34 1.96385 -0.00103 0.01459 -0.03274 -0.01685 1.94700 A35 1.91877 -0.00001 -0.00521 0.00923 0.00264 1.92141 A36 1.90595 0.00015 -0.00330 0.00717 0.00432 1.91027 A37 1.90177 -0.00045 -0.00226 -0.00138 -0.00427 1.89751 A38 1.92820 0.00162 -0.00733 0.02536 0.01780 1.94600 A39 1.84133 -0.00023 0.00268 -0.00574 -0.00275 1.83858 A40 2.11320 0.00626 -0.00480 0.02312 0.01823 2.13142 A41 1.87297 -0.00138 0.00066 -0.00351 -0.00239 1.87058 A42 1.86740 -0.00164 0.00094 -0.00274 -0.00222 1.86518 A43 1.85720 -0.00250 0.00291 -0.01473 -0.01196 1.84524 A44 1.88206 -0.00173 -0.00035 0.00076 0.00054 1.88261 A45 1.85672 0.00051 0.00127 -0.00619 -0.00494 1.85178 A46 2.13152 0.00136 -0.00557 0.01258 0.00590 2.13742 A47 1.85632 -0.00110 0.00278 -0.01230 -0.00944 1.84688 A48 1.87461 -0.00010 -0.00023 0.00562 0.00586 1.88048 A49 1.85487 -0.00061 0.00253 -0.00953 -0.00708 1.84779 A50 1.87254 0.00047 -0.00008 0.00772 0.00830 1.88084 A51 1.85801 -0.00020 0.00134 -0.00713 -0.00587 1.85214 A52 2.02065 -0.00707 0.00998 -0.03727 -0.02731 1.99334 A53 1.88764 -0.00028 -0.00016 -0.00767 -0.00935 1.87829 A54 1.91198 0.00250 -0.00383 0.01591 0.01368 1.92567 A55 1.89185 0.00342 -0.00409 0.01740 0.01340 1.90526 A56 1.89640 0.00301 -0.00487 0.02117 0.01602 1.91242 A57 1.84752 -0.00116 0.00247 -0.00759 -0.00513 1.84239 A58 2.50043 0.00865 0.01893 -0.02332 -0.00649 2.49394 A59 1.65357 -0.01337 -0.01731 0.00580 -0.01063 1.64294 A60 2.12917 0.00473 -0.00162 0.01755 0.01712 2.14630 A61 2.58627 -0.01079 -0.00368 -0.02846 -0.03526 2.55101 A62 1.48175 0.01424 0.01772 -0.00411 0.01230 1.49405 A63 1.58776 0.00315 -0.00825 0.05609 0.04824 1.63600 A64 2.20281 -0.00487 -0.01153 0.00512 -0.01223 2.19058 A65 1.57676 0.00153 -0.00682 0.04594 0.04282 1.61959 A66 1.72770 0.00281 -0.00623 0.04048 0.03328 1.76098 D1 0.09742 0.00546 -0.01566 0.10405 0.08959 0.18702 D2 3.01742 -0.00598 0.02160 -0.15124 -0.12503 2.89238 D3 -1.78883 0.00392 -0.01000 0.07014 0.06091 -1.72793 D4 2.22560 0.00450 -0.01375 0.09377 0.07969 2.30529 D5 -1.13760 -0.00695 0.02350 -0.16152 -0.13493 -1.27253 D6 0.33934 0.00296 -0.00809 0.05986 0.05101 0.39035 D7 -2.04609 0.00469 -0.01494 0.09761 0.08198 -1.96412 D8 0.87390 -0.00675 0.02232 -0.15769 -0.13265 0.74125 D9 2.35083 0.00316 -0.00928 0.06369 0.05329 2.40412 D10 -0.03099 -0.00217 0.00558 -0.03893 -0.03394 -0.06493 D11 2.12819 -0.00142 0.00282 -0.02411 -0.02215 2.10605 D12 -2.16949 -0.00233 0.00530 -0.03516 -0.03074 -2.20023 D13 -2.15584 -0.00059 0.00179 -0.01917 -0.01712 -2.17295 D14 0.00334 0.00016 -0.00097 -0.00434 -0.00532 -0.00198 D15 1.98885 -0.00075 0.00151 -0.01540 -0.01391 1.97493 D16 2.11975 -0.00072 0.00330 -0.02387 -0.01996 2.09979 D17 -2.00426 0.00004 0.00054 -0.00904 -0.00817 -2.01242 D18 -0.01875 -0.00088 0.00302 -0.02009 -0.01676 -0.03551 D19 -0.11425 -0.00649 0.01776 -0.11657 -0.10238 -0.21663 D20 3.02511 -0.00796 0.01923 -0.13110 -0.11631 2.90880 D21 3.13095 0.00155 0.00031 0.01031 0.01205 -3.14019 D22 -0.01288 0.00007 0.00178 -0.00422 -0.00189 -0.01476 D23 1.60949 -0.00427 -0.00206 -0.03127 -0.03390 1.57560 D24 -1.53433 -0.00575 -0.00058 -0.04580 -0.04783 -1.58216 D25 0.00147 0.00026 -0.00059 0.00425 0.00313 0.00460 D26 -2.94543 0.00998 -0.03230 0.21541 0.18073 -2.76470 D27 1.61094 0.00738 -0.02630 0.17971 0.15070 1.76164 D28 2.95776 -0.00929 0.03037 -0.20729 -0.17516 2.78261 D29 0.01086 0.00043 -0.00134 0.00387 0.00244 0.01331 D30 -1.71595 -0.00217 0.00466 -0.03183 -0.02758 -1.74354 D31 -1.47236 -0.00993 0.03497 -0.22738 -0.19026 -1.66261 D32 1.86393 -0.00022 0.00326 -0.01622 -0.01266 1.85127 D33 0.13711 -0.00281 0.00926 -0.05192 -0.04269 0.09443 D34 0.05055 0.00257 -0.00720 0.04487 0.04025 0.09080 D35 2.16921 0.00012 -0.00332 0.02447 0.02141 2.19062 D36 -2.11485 0.00208 -0.00477 0.03509 0.03069 -2.08416 D37 -3.08762 0.00489 -0.00958 0.06714 0.06202 -3.02560 D38 -0.96896 0.00245 -0.00570 0.04674 0.04318 -0.92579 D39 1.03016 0.00440 -0.00715 0.05736 0.05245 1.08262 D40 -3.13349 0.00150 -0.00141 0.01284 0.01230 -3.12119 D41 0.01339 0.00002 -0.00181 0.00449 0.00222 0.01561 D42 0.00525 -0.00043 0.00059 -0.00573 -0.00557 -0.00032 D43 -3.13106 -0.00191 0.00020 -0.01407 -0.01565 3.13648 D44 0.01570 0.00105 -0.00276 0.02054 0.01794 0.03364 D45 2.14307 0.00001 -0.00058 0.00494 0.00365 2.14672 D46 -2.15576 -0.00026 0.00184 -0.00345 -0.00221 -2.15798 D47 -2.10732 0.00173 -0.00456 0.02900 0.02547 -2.08185 D48 0.02005 0.00069 -0.00238 0.01340 0.01118 0.03123 D49 2.00440 0.00042 0.00003 0.00501 0.00532 2.00972 D50 2.16922 0.00179 -0.00520 0.03257 0.02853 2.19775 D51 -1.98660 0.00075 -0.00302 0.01697 0.01424 -1.97236 D52 -0.00224 0.00048 -0.00061 0.00857 0.00838 0.00614 D53 -0.02328 -0.00139 0.00321 -0.02135 -0.01953 -0.04281 D54 -2.17566 -0.00223 0.00538 -0.03467 -0.03014 -2.20581 D55 2.12141 -0.00087 0.00273 -0.02119 -0.01931 2.10209 D56 -2.15031 -0.00060 0.00124 -0.00738 -0.00656 -2.15687 D57 1.98049 -0.00144 0.00341 -0.02070 -0.01717 1.96332 D58 -0.00563 -0.00008 0.00077 -0.00722 -0.00634 -0.01197 D59 2.14751 0.00019 -0.00132 0.00361 0.00175 2.14925 D60 -0.00487 -0.00066 0.00085 -0.00970 -0.00887 -0.01374 D61 -1.99099 0.00071 -0.00180 0.00377 0.00196 -1.98903 D62 0.03821 0.00242 -0.00638 0.04362 0.03786 0.07606 D63 2.17160 0.00238 -0.00535 0.03730 0.03268 2.20427 D64 -2.12470 0.00154 -0.00312 0.02723 0.02484 -2.09986 D65 2.16128 0.00113 -0.00309 0.02610 0.02296 2.18424 D66 -1.98852 0.00109 -0.00205 0.01978 0.01778 -1.97074 D67 -0.00163 0.00025 0.00018 0.00971 0.00994 0.00831 D68 -2.10952 0.00093 -0.00451 0.02840 0.02358 -2.08594 D69 0.02387 0.00090 -0.00348 0.02208 0.01840 0.04227 D70 2.01076 0.00006 -0.00125 0.01201 0.01056 2.02132 D71 -3.00690 0.00557 -0.02217 0.14436 0.11831 -2.88859 D72 -0.10647 -0.00599 0.01756 -0.11986 -0.10232 -0.20879 D73 1.66368 -0.00208 0.00394 -0.03414 -0.03103 1.63265 D74 1.14357 0.00659 -0.02376 0.15544 0.12894 1.27251 D75 -2.23918 -0.00496 0.01597 -0.10877 -0.09169 -2.33087 D76 -0.46903 -0.00106 0.00235 -0.02306 -0.02041 -0.48944 D77 -0.87169 0.00622 -0.02175 0.14899 0.12478 -0.74691 D78 2.02875 -0.00533 0.01798 -0.11522 -0.09585 1.93289 D79 -2.48429 -0.00143 0.00436 -0.02951 -0.02457 -2.50886 D80 0.01822 0.00140 -0.00296 0.02207 0.02019 0.03841 D81 2.14672 0.00053 -0.00103 0.00673 0.00598 2.15270 D82 -2.15258 -0.00027 0.00173 -0.00464 -0.00252 -2.15510 D83 -2.12268 0.00096 -0.00293 0.02323 0.02104 -2.10164 D84 0.00582 0.00009 -0.00100 0.00789 0.00682 0.01264 D85 1.98970 -0.00071 0.00175 -0.00348 -0.00167 1.98803 D86 2.17424 0.00238 -0.00565 0.03707 0.03215 2.20639 D87 -1.98044 0.00151 -0.00372 0.02174 0.01793 -1.96251 D88 0.00344 0.00071 -0.00096 0.01037 0.00943 0.01287 D89 -0.01557 -0.00111 0.00283 -0.02089 -0.01828 -0.03385 D90 2.11043 -0.00171 0.00432 -0.02965 -0.02615 2.08428 D91 -2.16683 -0.00191 0.00516 -0.03443 -0.03021 -2.19703 D92 -2.14475 -0.00001 0.00078 -0.00425 -0.00296 -2.14771 D93 -0.01875 -0.00061 0.00227 -0.01301 -0.01083 -0.02958 D94 1.98718 -0.00081 0.00311 -0.01779 -0.01488 1.97229 D95 2.15618 0.00030 -0.00192 0.00483 0.00333 2.15951 D96 -2.00101 -0.00030 -0.00043 -0.00393 -0.00455 -2.00555 D97 0.00492 -0.00051 0.00041 -0.00871 -0.00860 -0.00368 D98 3.10073 -0.00448 0.00678 -0.05928 -0.05609 3.04463 D99 -0.04708 -0.00276 0.00724 -0.04954 -0.04418 -0.09126 D100 0.97698 -0.00189 0.00328 -0.03703 -0.03551 0.94147 D101 -2.17083 -0.00017 0.00374 -0.02729 -0.02359 -2.19442 D102 -1.02304 -0.00388 0.00489 -0.04823 -0.04523 -1.06828 D103 2.11233 -0.00217 0.00536 -0.03848 -0.03332 2.07901 D104 -0.01277 0.00005 0.00177 -0.00424 -0.00192 -0.01469 D105 -3.02761 0.00810 -0.01892 0.13856 0.12280 -2.90480 D106 1.56115 0.00525 -0.00373 0.04852 0.04673 1.60788 D107 3.13255 -0.00102 0.00142 -0.00997 -0.00910 3.12346 D108 0.11772 0.00702 -0.01927 0.13283 0.11563 0.23334 D109 -1.57672 0.00418 -0.00407 0.04280 0.03955 -1.53716 Item Value Threshold Converged? Maximum Force 0.117019 0.000450 NO RMS Force 0.009581 0.000300 NO Maximum Displacement 0.269084 0.001800 NO RMS Displacement 0.063935 0.001200 NO Predicted change in Energy=-3.455192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.578707 -1.135864 0.005562 2 6 0 -4.275610 -0.372518 -0.228302 3 6 0 -4.172486 1.130032 -0.118909 4 6 0 -5.315884 2.046994 -0.039520 5 6 0 -6.686881 1.340275 0.051101 6 6 0 -6.807980 -0.206287 0.099820 7 1 0 -5.719979 -1.850409 -0.828412 8 1 0 -5.207970 2.688940 0.867308 9 1 0 -7.165025 1.713840 0.981077 10 1 0 -7.502664 -0.515010 -0.708107 11 6 0 -1.401034 -1.147076 -0.013901 12 6 0 -0.165342 -0.225054 0.084531 13 6 0 -0.285980 1.324164 0.057306 14 6 0 -1.650968 2.050065 -0.019820 15 6 0 -2.805476 1.151377 -0.109571 16 6 0 -2.671811 -0.352791 -0.241397 17 1 0 -1.275450 -1.863633 -0.849002 18 1 0 0.351301 -0.469842 1.035801 19 1 0 0.195652 1.681679 0.991533 20 1 0 -1.749310 2.682713 0.894518 21 1 0 -1.663582 2.761397 -0.878583 22 1 0 0.343276 1.697513 -0.775822 23 1 0 0.526776 -0.526741 -0.727796 24 1 0 -1.470148 -1.772799 0.902850 25 1 0 -5.513865 -1.759716 0.923418 26 1 0 -7.322425 -0.441301 1.054867 27 1 0 -7.316213 1.705605 -0.785670 28 1 0 -5.291432 2.747631 -0.906302 29 1 0 -2.602221 -0.470152 -1.427994 30 1 0 -4.303519 -0.601378 -1.392540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528218 0.000000 3 C 2.669688 1.510052 0.000000 4 C 3.194009 2.640425 1.467815 0.000000 5 C 2.713188 2.970851 2.528890 1.545088 0.000000 6 C 1.544057 2.558944 2.963008 2.706111 1.552061 7 H 1.107269 2.151859 3.432369 3.996922 3.448029 8 H 3.938170 3.382630 2.115430 1.116279 2.161543 9 H 3.404240 3.763537 3.241310 2.138208 1.110418 10 H 2.143920 3.265638 3.760771 3.434076 2.164250 11 C 4.177734 2.984811 3.588481 5.052602 5.842202 12 C 5.490021 4.124792 4.234955 5.630779 6.706850 13 C 5.836726 4.344818 3.895339 5.082498 6.400924 14 C 5.057462 3.577865 2.685951 3.664970 5.086182 15 C 3.596601 2.120765 1.367209 2.666305 3.889319 16 C 3.020635 1.603974 2.113242 3.576429 4.367244 17 H 4.447241 3.407294 4.229407 5.680966 6.352858 18 H 6.055574 4.797472 4.935342 6.293470 7.333633 19 H 6.500301 5.069507 4.540708 5.619035 6.954871 20 H 5.480516 4.120359 3.051170 3.741259 5.185856 21 H 5.594512 4.131220 3.087565 3.814933 5.302588 22 H 6.611239 5.091063 4.598443 5.717550 7.087632 23 H 6.179463 4.830754 5.019831 6.421410 7.491947 24 H 4.253360 3.333303 4.095492 5.501688 6.134412 25 H 1.111690 2.187247 3.352071 3.931600 3.427367 26 H 2.150351 3.306710 3.710653 3.378683 2.141373 27 H 3.423291 3.724852 3.264793 2.162083 1.108923 28 H 3.999444 3.350658 2.118645 1.114810 2.201033 29 H 3.370122 2.061316 2.596155 3.953207 4.706359 30 H 1.966334 1.186847 2.153389 3.141563 3.396253 6 7 8 9 10 6 C 0.000000 7 H 2.179105 0.000000 8 H 3.395793 4.872710 0.000000 9 H 2.142658 4.250444 2.189481 0.000000 10 H 1.109343 2.230634 4.244154 2.816933 0.000000 11 C 5.489361 4.450999 5.475793 6.511407 6.173436 12 C 6.642682 5.859116 5.876410 7.318379 7.385705 13 C 6.699296 6.355372 5.171528 6.951723 7.486584 14 C 5.630294 5.694240 3.721212 5.614238 6.426172 15 C 4.231682 4.245206 3.015024 4.528967 5.019827 16 C 4.152805 3.446560 4.112597 5.094544 4.856055 17 H 5.852859 4.444597 6.255906 7.129839 6.373133 18 H 7.225014 6.499362 6.396232 7.827300 8.045373 19 H 7.308244 7.126186 5.498103 7.360755 8.184026 20 H 5.879457 6.267687 3.458772 5.502379 6.774579 21 H 6.019074 6.142119 3.951718 5.900982 6.697670 22 H 7.451958 7.025211 5.873597 7.711132 8.152216 23 H 7.388253 6.386248 6.765521 8.191719 8.029472 24 H 5.620612 4.589593 5.820626 6.677904 6.369338 25 H 2.183160 1.766243 4.459513 3.846459 2.857706 26 H 1.109955 2.846077 3.782130 2.162141 1.773696 27 H 2.167423 3.898079 2.853765 1.773223 2.229778 28 H 3.469557 4.618624 1.776543 2.853292 3.946347 29 H 4.482438 3.461940 4.694486 5.602912 4.953240 30 H 2.942034 1.970959 4.092816 4.379784 3.272680 11 12 13 14 15 11 C 0.000000 12 C 1.544911 0.000000 13 C 2.712092 1.554146 0.000000 14 C 3.206901 2.719216 1.547925 0.000000 15 C 2.695273 2.983713 2.530921 1.465805 0.000000 16 C 1.515756 2.530796 2.931482 2.620102 1.515838 17 H 1.107528 2.188325 3.458684 4.018157 3.460928 18 H 2.152022 1.109846 2.140570 3.387234 3.729004 19 H 3.400317 2.142102 1.110211 2.137416 3.240435 20 H 3.951431 3.408833 2.165159 1.116212 2.113924 21 H 4.011579 3.477239 2.199844 1.115180 2.118364 22 H 3.422693 2.166832 1.108808 2.161676 3.264475 23 H 2.147303 1.109016 2.168595 3.447278 3.781823 24 H 1.112088 2.183502 3.421751 3.936789 3.370297 25 H 4.262543 5.627221 6.131169 5.506914 4.108150 26 H 6.058321 7.225797 7.322810 6.287072 4.929032 27 H 6.612319 7.457858 7.090859 5.727144 4.594674 28 H 5.576766 6.007945 5.292386 3.811224 3.059867 29 H 1.975028 2.878573 3.284913 3.039626 2.099740 30 H 3.259272 4.409973 4.685123 3.993812 2.638616 16 17 18 19 20 16 C 0.000000 17 H 2.145146 0.000000 18 H 3.283922 2.853323 0.000000 19 H 3.725792 4.256871 2.157598 0.000000 20 H 3.369807 4.892205 3.790928 2.189602 0.000000 21 H 3.334771 4.641381 4.262104 2.849539 1.776916 22 H 3.685120 3.912466 2.824796 1.773580 2.852993 23 H 3.240031 2.247218 1.773218 2.818307 4.255945 24 H 2.183969 1.764977 2.243446 3.836166 4.464257 25 H 3.378387 4.595262 6.006378 6.666815 5.823048 26 H 4.828700 6.497203 7.673802 7.812332 6.390992 27 H 5.109178 7.016715 8.175641 7.719270 5.896455 28 H 4.113044 6.115158 6.779701 5.903060 3.974141 29 H 1.194416 2.009314 3.846242 4.279320 4.007752 30 H 2.012312 3.325346 5.251809 5.580205 4.747618 21 22 23 24 25 21 H 0.000000 22 H 2.273739 0.000000 23 H 3.953764 2.232328 0.000000 24 H 4.875434 4.260225 2.863454 0.000000 25 H 6.205832 7.010417 6.382482 4.043791 0.000000 26 H 6.783657 8.166328 8.049542 6.003760 2.241960 27 H 5.751137 7.659500 8.154704 7.009057 4.263553 28 H 3.627983 5.733211 6.678692 6.189470 4.869653 29 H 3.409663 3.714843 3.206883 2.900227 3.958508 30 H 4.306005 5.220915 4.876392 3.830018 2.858381 26 27 28 29 30 26 H 0.000000 27 H 2.827865 0.000000 28 H 4.259155 2.280374 0.000000 29 H 5.333456 5.231464 4.225890 0.000000 30 H 3.889630 3.842758 3.525374 1.706720 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 2.091012 -1.594275 -0.093564 2 6 0 0.789310 -0.834308 0.158378 3 6 0 0.689440 0.670739 0.086840 4 6 0 1.834832 1.586983 0.031581 5 6 0 3.204423 0.879869 -0.075678 6 6 0 3.322319 -0.665225 -0.163297 7 1 0 2.230031 -2.329929 0.722237 8 1 0 1.729084 2.251830 -0.858855 9 1 0 3.684189 1.275760 -0.995528 10 1 0 4.015624 -0.995705 0.637172 11 6 0 -2.086692 -1.597110 -0.077934 12 6 0 -3.320355 -0.670277 -0.154121 13 6 0 -3.196489 0.877501 -0.087717 14 6 0 -1.830050 1.598327 0.008856 15 6 0 -0.677513 0.695213 0.076884 16 6 0 -0.814455 -0.811514 0.170607 17 1 0 -2.214533 -2.334237 0.738717 18 1 0 -3.836654 -0.889894 -1.111702 19 1 0 -3.676527 1.259491 -1.013035 20 1 0 -1.729556 2.253630 -0.889147 21 1 0 -1.816717 2.287740 0.885302 22 1 0 -3.825711 1.231048 0.754030 23 1 0 -4.013837 -0.990892 0.649749 24 1 0 -2.018065 -2.199652 -1.010121 25 1 0 2.025687 -2.194634 -1.026921 26 1 0 3.837129 -0.877163 -1.123533 27 1 0 3.833766 1.222637 0.770576 28 1 0 1.811070 2.265582 0.915742 29 1 0 -0.885361 -0.958624 1.353806 30 1 0 0.815689 -1.092524 1.316495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0194037 0.5664872 0.4569872 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 406.0170039724 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000902 -0.000023 0.000749 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) = 0.115346979578 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0027 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 0.016649183 0.005009482 0.032078472 2 6 -0.005477341 -0.010612072 -0.056318013 3 6 0.015194056 0.000187891 0.014564178 4 6 0.002005355 -0.001165726 0.000618244 5 6 0.001783144 -0.002762516 -0.000115328 6 6 0.002930971 0.002328056 -0.000416657 7 1 -0.000428623 -0.000451475 0.001558850 8 1 0.001522089 0.000111253 -0.001861536 9 1 -0.001630419 0.000717403 -0.000882828 10 1 -0.000458771 0.001302368 0.000587017 11 6 -0.012241214 0.005156810 0.031850438 12 6 -0.002499275 0.002529418 -0.000191288 13 6 -0.001800863 -0.002613004 -0.000124289 14 6 -0.001933119 0.000456689 0.000077480 15 6 -0.013380097 -0.007144128 0.016308298 16 6 0.001723271 -0.005024095 -0.052920085 17 1 0.000945347 -0.000311904 0.001619426 18 1 0.000377967 -0.001457789 -0.000618531 19 1 0.001697417 0.000734376 -0.000800819 20 1 -0.001273474 0.000045215 -0.001794210 21 1 0.001643374 -0.001881333 0.001687134 22 1 -0.000908238 -0.000977875 0.000387633 23 1 0.000261798 0.001539266 0.000543616 24 1 -0.000273447 0.002158060 -0.001071020 25 1 0.000001330 0.002133175 -0.000991595 26 1 -0.000335558 -0.001259450 -0.000554264 27 1 0.000940779 -0.001012017 0.000413875 28 1 -0.001792220 -0.001950375 0.001570708 29 1 0.000194877 0.004489343 0.009249613 30 1 -0.003438301 0.009724953 0.005545482 ------------------------------------------------------------------- Cartesian Forces: Max 0.056318013 RMS 0.010526914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014145250 RMS 0.003289579 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= -3.34D-02 DEPred=-3.46D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 1.4270D+00 2.0040D+00 Trust test= 9.65D-01 RLast= 6.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01251 0.01306 0.01450 0.01864 0.01943 Eigenvalues --- 0.02154 0.02155 0.02157 0.02158 0.03149 Eigenvalues --- 0.03504 0.03647 0.03673 0.03771 0.04325 Eigenvalues --- 0.04419 0.04426 0.05066 0.05106 0.06001 Eigenvalues --- 0.06001 0.06163 0.06172 0.06386 0.06413 Eigenvalues --- 0.06808 0.06815 0.08967 0.08997 0.09114 Eigenvalues --- 0.09231 0.09282 0.09659 0.10282 0.10305 Eigenvalues --- 0.10532 0.10598 0.10605 0.10638 0.10727 Eigenvalues --- 0.10822 0.12350 0.12499 0.13494 0.13507 Eigenvalues --- 0.19209 0.20277 0.21610 0.22033 0.22048 Eigenvalues --- 0.22449 0.22893 0.24310 0.35440 0.35701 Eigenvalues --- 0.37211 0.37229 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 0.37654 0.41103 0.42766 0.43119 Eigenvalues --- 0.44502 0.44832 0.46336 0.46373 0.46436 Eigenvalues --- 0.46460 0.46471 0.52131 0.81394 RFO step: Lambda=-4.96729854D-02 EMin= 1.25085944D-02 Quartic linear search produced a step of 0.83143. Iteration 1 RMS(Cart)= 0.10195969 RMS(Int)= 0.01942104 Iteration 2 RMS(Cart)= 0.03022014 RMS(Int)= 0.00638500 Iteration 3 RMS(Cart)= 0.00095691 RMS(Int)= 0.00637215 Iteration 4 RMS(Cart)= 0.00000506 RMS(Int)= 0.00637214 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00637214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88791 -0.01415 -0.02061 -0.02409 -0.03894 2.84898 R2 2.91784 -0.00180 -0.00460 0.00163 -0.00347 2.91437 R3 2.09243 -0.00083 -0.00306 0.00001 -0.00305 2.08939 R4 2.10079 -0.00202 -0.00193 -0.00370 -0.00563 2.09516 R5 2.85358 -0.00358 0.01766 -0.01105 0.01485 2.86843 R6 3.03107 -0.01411 0.05692 -0.07752 -0.00516 3.02591 R7 2.24282 -0.00723 0.01472 -0.02125 -0.00653 2.23628 R8 2.77377 -0.00445 0.00497 -0.00993 -0.00417 2.76960 R9 2.58365 -0.01340 0.14985 -0.11834 0.01613 2.59978 R10 2.91979 -0.00071 -0.00704 0.00535 -0.00846 2.91133 R11 2.10946 -0.00130 0.00206 -0.00256 -0.00050 2.10896 R12 2.10669 -0.00249 0.00073 -0.00578 -0.00505 2.10164 R13 2.93297 -0.00242 -0.00690 0.00103 -0.01222 2.92075 R14 2.09839 0.00020 0.00044 0.00220 0.00264 2.10102 R15 2.09556 -0.00118 -0.00089 -0.00162 -0.00251 2.09305 R16 2.09635 -0.00050 -0.00037 0.00027 -0.00009 2.09626 R17 2.09751 -0.00005 0.00003 0.00152 0.00155 2.09906 R18 2.91946 -0.00143 -0.00340 0.00224 -0.00162 2.91784 R19 2.86436 -0.00965 -0.01528 -0.01456 -0.02552 2.83884 R20 2.09292 -0.00091 -0.00209 -0.00051 -0.00261 2.09032 R21 2.10154 -0.00208 -0.00142 -0.00403 -0.00545 2.09610 R22 2.93691 -0.00302 -0.00720 -0.00066 -0.01272 2.92419 R23 2.09730 -0.00003 0.00001 0.00159 0.00160 2.09890 R24 2.09574 -0.00065 -0.00063 -0.00012 -0.00074 2.09500 R25 2.92516 -0.00135 -0.00735 0.00348 -0.00894 2.91622 R26 2.09799 0.00030 0.00042 0.00248 0.00290 2.10089 R27 2.09534 -0.00114 -0.00087 -0.00150 -0.00237 2.09297 R28 2.76997 -0.00312 0.00559 -0.00691 -0.00066 2.76931 R29 2.10934 -0.00133 0.00194 -0.00262 -0.00068 2.10866 R30 2.10738 -0.00252 0.00087 -0.00590 -0.00503 2.10236 R31 2.86452 -0.00498 0.01886 -0.01302 0.00827 2.87279 R32 2.25712 -0.00962 0.01485 -0.02812 -0.01328 2.24384 A1 1.96869 -0.00319 -0.01318 -0.01422 -0.01506 1.95363 A2 1.89217 0.00065 -0.00617 -0.00027 -0.01088 1.88129 A3 1.93576 0.00165 0.01369 0.01232 0.02284 1.95861 A4 1.91018 0.00032 0.00383 0.00110 -0.00277 1.90742 A5 1.91121 0.00125 0.00424 0.00359 0.00757 1.91878 A6 1.84124 -0.00052 -0.00174 -0.00182 -0.00157 1.83967 A7 2.14619 0.00626 -0.00856 0.01577 -0.03015 2.11604 A8 2.60605 -0.00869 -0.04056 -0.05273 -0.10252 2.50352 A9 1.60455 0.00278 0.05295 0.05890 0.13115 1.73570 A10 1.49078 -0.00010 0.02368 -0.00719 0.00916 1.49994 A11 1.83852 -0.00028 -0.00901 -0.00012 -0.01169 1.82683 A12 1.58867 0.00269 0.02930 0.04626 0.08550 1.67417 A13 2.18014 -0.00233 0.01510 -0.01245 0.01353 2.19367 A14 1.65521 -0.00039 -0.02511 0.00668 -0.01251 1.64270 A15 2.44767 0.00270 0.00988 0.00550 -0.00203 2.44564 A16 1.99176 -0.00203 -0.02351 -0.00474 -0.02768 1.96408 A17 1.90486 0.00054 0.01064 -0.00138 0.00964 1.91451 A18 1.91079 0.00082 0.01316 0.00270 0.01460 1.92539 A19 1.87672 -0.00003 -0.00600 0.00036 -0.01166 1.86506 A20 1.93107 0.00120 0.01112 0.00495 0.02184 1.95291 A21 1.84220 -0.00040 -0.00424 -0.00184 -0.00597 1.83623 A22 2.12569 0.00024 0.00407 0.00122 -0.00245 2.12324 A23 1.85180 -0.00023 -0.00510 -0.00322 -0.00777 1.84404 A24 1.88455 0.00063 0.00677 0.00718 0.01763 1.90218 A25 1.84974 -0.00040 -0.00741 -0.00471 -0.01085 1.83889 A26 1.88355 -0.00005 0.00474 0.00269 0.01038 1.89394 A27 1.85121 -0.00029 -0.00484 -0.00463 -0.01030 1.84091 A28 2.13633 -0.00005 0.01547 -0.00347 0.01244 2.14877 A29 1.86142 0.00023 -0.00248 0.00395 -0.00032 1.86109 A30 1.86926 0.00020 -0.00236 0.00179 0.00088 1.87013 A31 1.87896 -0.00011 0.00004 0.00317 0.00363 1.88258 A32 1.84851 0.00001 -0.00873 -0.00101 -0.01058 1.83793 A33 1.85198 -0.00035 -0.00428 -0.00513 -0.00936 1.84262 A34 1.94700 -0.00167 -0.01401 -0.00585 -0.01154 1.93546 A35 1.92141 -0.00019 0.00219 -0.00372 -0.00680 1.91461 A36 1.91027 0.00071 0.00359 0.00329 0.00672 1.91698 A37 1.89751 0.00036 -0.00355 -0.00184 -0.00887 1.88864 A38 1.94600 0.00114 0.01480 0.00949 0.02254 1.96854 A39 1.83858 -0.00027 -0.00229 -0.00125 -0.00215 1.83643 A40 2.13142 0.00013 0.01515 -0.00298 0.01159 2.14302 A41 1.87058 0.00005 -0.00199 0.00130 0.00073 1.87131 A42 1.86518 0.00025 -0.00185 0.00374 0.00074 1.86592 A43 1.84524 -0.00003 -0.00995 -0.00034 -0.01091 1.83433 A44 1.88261 -0.00017 0.00045 0.00238 0.00364 1.88624 A45 1.85178 -0.00030 -0.00411 -0.00479 -0.00898 1.84280 A46 2.13742 -0.00040 0.00491 -0.00316 -0.00494 2.13248 A47 1.84688 -0.00028 -0.00785 -0.00421 -0.01107 1.83581 A48 1.88048 0.00020 0.00488 0.00450 0.01195 1.89243 A49 1.84779 0.00000 -0.00589 -0.00225 -0.00757 1.84022 A50 1.88084 0.00079 0.00690 0.00877 0.01866 1.89950 A51 1.85214 -0.00039 -0.00488 -0.00480 -0.01035 1.84179 A52 1.99334 -0.00171 -0.02271 -0.00390 -0.02676 1.96657 A53 1.87829 -0.00022 -0.00777 -0.00260 -0.01496 1.86333 A54 1.92567 0.00112 0.01138 0.00693 0.02309 1.94876 A55 1.90526 0.00061 0.01114 -0.00112 0.01044 1.91569 A56 1.91242 0.00065 0.01332 0.00263 0.01504 1.92746 A57 1.84239 -0.00037 -0.00427 -0.00201 -0.00625 1.83614 A58 2.49394 -0.00027 -0.00539 -0.00580 -0.02351 2.47043 A59 1.64294 0.00038 -0.00884 0.00837 0.00448 1.64742 A60 2.14630 -0.00012 0.01424 -0.00262 0.01869 2.16499 A61 2.55101 -0.00522 -0.02932 -0.03670 -0.08370 2.46731 A62 1.49405 0.00012 0.01023 -0.00773 -0.00103 1.49302 A63 1.63600 0.00121 0.04011 0.02914 0.07262 1.70862 A64 2.19058 0.00261 -0.01017 -0.00239 -0.04444 2.14614 A65 1.61959 0.00385 0.03561 0.06496 0.11409 1.73368 A66 1.76098 0.00081 0.02767 0.02382 0.04842 1.80940 D1 0.18702 0.00620 0.07449 0.09723 0.17235 0.35937 D2 2.89238 -0.00546 -0.10396 -0.12911 -0.21584 2.67655 D3 -1.72793 0.00291 0.05064 0.05185 0.10365 -1.62427 D4 2.30529 0.00500 0.06626 0.08924 0.15214 2.45743 D5 -1.27253 -0.00666 -0.11219 -0.13710 -0.23605 -1.50857 D6 0.39035 0.00171 0.04241 0.04386 0.08344 0.47379 D7 -1.96412 0.00565 0.06816 0.09367 0.15636 -1.80776 D8 0.74125 -0.00600 -0.11029 -0.13267 -0.23183 0.50942 D9 2.40412 0.00237 0.04431 0.04829 0.08766 2.49178 D10 -0.06493 -0.00164 -0.02822 -0.03358 -0.06434 -0.12927 D11 2.10605 -0.00161 -0.01841 -0.02798 -0.04933 2.05671 D12 -2.20023 -0.00181 -0.02556 -0.03119 -0.05976 -2.25999 D13 -2.17295 -0.00059 -0.01423 -0.02461 -0.03906 -2.21201 D14 -0.00198 -0.00056 -0.00442 -0.01900 -0.02405 -0.02603 D15 1.97493 -0.00075 -0.01157 -0.02222 -0.03448 1.94045 D16 2.09979 -0.00084 -0.01660 -0.02504 -0.03983 2.05995 D17 -2.01242 -0.00080 -0.00679 -0.01943 -0.02483 -2.03725 D18 -0.03551 -0.00100 -0.01394 -0.02264 -0.03526 -0.07077 D19 -0.21663 -0.00741 -0.08512 -0.11038 -0.20471 -0.42134 D20 2.90880 -0.00845 -0.09671 -0.12300 -0.23165 2.67715 D21 -3.14019 0.00137 0.01002 0.01700 0.03106 -3.10913 D22 -0.01476 0.00034 -0.00157 0.00439 0.00413 -0.01064 D23 1.57560 -0.00142 -0.02818 -0.02915 -0.06081 1.51479 D24 -1.58216 -0.00246 -0.03977 -0.04177 -0.08775 -1.66991 D25 0.00460 -0.00020 0.00260 0.00432 0.00420 0.00879 D26 -2.76470 0.00762 0.15026 0.17656 0.31336 -2.45134 D27 1.76164 0.00688 0.12529 0.15497 0.26885 2.03049 D28 2.78261 -0.00817 -0.14563 -0.17674 -0.31284 2.46976 D29 0.01331 -0.00035 0.00203 -0.00450 -0.00368 0.00963 D30 -1.74354 -0.00109 -0.02293 -0.02610 -0.04819 -1.79173 D31 -1.66261 -0.00866 -0.15819 -0.18046 -0.32951 -1.99213 D32 1.85127 -0.00084 -0.01052 -0.00822 -0.02035 1.83092 D33 0.09443 -0.00158 -0.03549 -0.02981 -0.06486 0.02957 D34 0.09080 0.00264 0.03347 0.04265 0.08435 0.17515 D35 2.19062 0.00165 0.01780 0.03897 0.05827 2.24889 D36 -2.08416 0.00192 0.02551 0.03748 0.06475 -2.01941 D37 -3.02560 0.00434 0.05157 0.06246 0.12625 -2.89936 D38 -0.92579 0.00334 0.03590 0.05878 0.10017 -0.82561 D39 1.08262 0.00361 0.04361 0.05730 0.10665 1.18927 D40 -3.12119 0.00080 0.01023 0.00966 0.02118 -3.10000 D41 0.01561 -0.00040 0.00185 -0.00497 -0.00440 0.01121 D42 -0.00032 -0.00063 -0.00463 -0.00684 -0.01271 -0.01303 D43 3.13648 -0.00183 -0.01301 -0.02146 -0.03829 3.09819 D44 0.03364 0.00078 0.01492 0.01818 0.03389 0.06753 D45 2.14672 0.00019 0.00303 0.00969 0.01053 2.15725 D46 -2.15798 0.00002 -0.00184 0.00611 0.00292 -2.15505 D47 -2.08185 0.00141 0.02118 0.02271 0.04693 -2.03492 D48 0.03123 0.00082 0.00929 0.01422 0.02357 0.05480 D49 2.00972 0.00066 0.00442 0.01064 0.01596 2.02568 D50 2.19775 0.00128 0.02372 0.02211 0.04935 2.24710 D51 -1.97236 0.00069 0.01184 0.01362 0.02599 -1.94636 D52 0.00614 0.00053 0.00696 0.01005 0.01838 0.02452 D53 -0.04281 -0.00140 -0.01624 -0.02124 -0.04164 -0.08445 D54 -2.20581 -0.00159 -0.02506 -0.02720 -0.05508 -2.26089 D55 2.10209 -0.00115 -0.01606 -0.02228 -0.04110 2.06099 D56 -2.15687 -0.00089 -0.00545 -0.01346 -0.01979 -2.17666 D57 1.96332 -0.00108 -0.01428 -0.01942 -0.03323 1.93009 D58 -0.01197 -0.00064 -0.00527 -0.01451 -0.01926 -0.03122 D59 2.14925 -0.00035 0.00145 -0.00715 -0.00746 2.14179 D60 -0.01374 -0.00053 -0.00737 -0.01311 -0.02091 -0.03465 D61 -1.98903 -0.00009 0.00163 -0.00819 -0.00693 -1.99596 D62 0.07606 0.00179 0.03147 0.03592 0.06984 0.14591 D63 2.20427 0.00188 0.02717 0.03440 0.06398 2.26825 D64 -2.09986 0.00168 0.02065 0.03127 0.05439 -2.04547 D65 2.18424 0.00100 0.01909 0.02721 0.04684 2.23108 D66 -1.97074 0.00110 0.01478 0.02569 0.04097 -1.92977 D67 0.00831 0.00090 0.00827 0.02256 0.03138 0.03970 D68 -2.08594 0.00098 0.01960 0.02549 0.04423 -2.04172 D69 0.04227 0.00107 0.01530 0.02397 0.03836 0.08063 D70 2.02132 0.00088 0.00878 0.02084 0.02877 2.05009 D71 -2.88859 0.00488 0.09837 0.11227 0.19609 -2.69251 D72 -0.20879 -0.00602 -0.08507 -0.10611 -0.18797 -0.39676 D73 1.63265 -0.00146 -0.02580 -0.02787 -0.05574 1.57690 D74 1.27251 0.00595 0.10720 0.12190 0.21750 1.49001 D75 -2.33087 -0.00495 -0.07624 -0.09647 -0.16656 -2.49743 D76 -0.48944 -0.00039 -0.01697 -0.01823 -0.03433 -0.52377 D77 -0.74691 0.00541 0.10374 0.11916 0.21276 -0.53415 D78 1.93289 -0.00549 -0.07969 -0.09922 -0.17130 1.76160 D79 -2.50886 -0.00092 -0.02042 -0.02098 -0.03907 -2.54793 D80 0.03841 0.00130 0.01679 0.02266 0.04260 0.08101 D81 2.15270 0.00076 0.00497 0.01343 0.01885 2.17155 D82 -2.15510 0.00028 -0.00210 0.00799 0.00708 -2.14802 D83 -2.10164 0.00116 0.01749 0.02337 0.04322 -2.05842 D84 0.01264 0.00063 0.00567 0.01414 0.01948 0.03212 D85 1.98803 0.00015 -0.00139 0.00870 0.00771 1.99574 D86 2.20639 0.00159 0.02673 0.02793 0.05695 2.26334 D87 -1.96251 0.00106 0.01491 0.01870 0.03321 -1.92930 D88 0.01287 0.00057 0.00784 0.01327 0.02144 0.03431 D89 -0.03385 -0.00090 -0.01520 -0.01843 -0.03468 -0.06853 D90 2.08428 -0.00138 -0.02174 -0.02425 -0.04854 2.03573 D91 -2.19703 -0.00136 -0.02512 -0.02448 -0.05250 -2.24953 D92 -2.14771 -0.00023 -0.00246 -0.00828 -0.00925 -2.15695 D93 -0.02958 -0.00071 -0.00901 -0.01410 -0.02311 -0.05269 D94 1.97229 -0.00069 -0.01238 -0.01433 -0.02706 1.94523 D95 2.15951 -0.00014 0.00277 -0.00566 -0.00210 2.15741 D96 -2.00555 -0.00063 -0.00378 -0.01148 -0.01596 -2.02151 D97 -0.00368 -0.00061 -0.00715 -0.01171 -0.01991 -0.02359 D98 3.04463 -0.00400 -0.04664 -0.06450 -0.12094 2.92369 D99 -0.09126 -0.00257 -0.03673 -0.04713 -0.09008 -0.18134 D100 0.94147 -0.00302 -0.02952 -0.05774 -0.09174 0.84973 D101 -2.19442 -0.00159 -0.01961 -0.04037 -0.06088 -2.25531 D102 -1.06828 -0.00327 -0.03761 -0.05616 -0.09864 -1.16691 D103 2.07901 -0.00184 -0.02770 -0.03878 -0.06778 2.01124 D104 -0.01469 0.00033 -0.00160 0.00435 0.00406 -0.01063 D105 -2.90480 0.00795 0.10210 0.13130 0.24046 -2.66435 D106 1.60788 0.00154 0.03885 0.03104 0.07547 1.68335 D107 3.12346 -0.00054 -0.00756 -0.00618 -0.01529 3.10816 D108 0.23334 0.00709 0.09614 0.12076 0.22111 0.45445 D109 -1.53716 0.00067 0.03289 0.02050 0.05612 -1.48105 Item Value Threshold Converged? Maximum Force 0.014145 0.000450 NO RMS Force 0.003290 0.000300 NO Maximum Displacement 0.485529 0.001800 NO RMS Displacement 0.118582 0.001200 NO Predicted change in Energy=-2.918176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480588 -1.131561 -0.018382 2 6 0 -4.276319 -0.350285 -0.479081 3 6 0 -4.177903 1.148063 -0.257020 4 6 0 -5.309530 2.061892 -0.077156 5 6 0 -6.645200 1.317653 0.111457 6 6 0 -6.710210 -0.224532 0.190834 7 1 0 -5.710732 -1.885721 -0.793463 8 1 0 -5.151592 2.680459 0.838224 9 1 0 -7.056541 1.679948 1.078758 10 1 0 -7.484765 -0.569730 -0.524312 11 6 0 -1.494674 -1.143936 -0.019292 12 6 0 -0.258378 -0.241149 0.182329 13 6 0 -0.327455 1.302974 0.108843 14 6 0 -1.661294 2.058542 -0.068485 15 6 0 -2.802220 1.156377 -0.247226 16 6 0 -2.675119 -0.339780 -0.484735 17 1 0 -1.275240 -1.911048 -0.785421 18 1 0 0.151196 -0.464808 1.190230 19 1 0 0.088196 1.659422 1.076392 20 1 0 -1.807275 2.673838 0.850879 21 1 0 -1.610369 2.790747 -0.904537 22 1 0 0.385060 1.648868 -0.665337 23 1 0 0.512901 -0.585492 -0.535727 24 1 0 -1.701572 -1.712004 0.910670 25 1 0 -5.276573 -1.710756 0.904740 26 1 0 -7.115090 -0.449354 1.200463 27 1 0 -7.361004 1.660556 -0.661077 28 1 0 -5.355335 2.789742 -0.916792 29 1 0 -2.515561 -0.425082 -1.658259 30 1 0 -4.401770 -0.472194 -1.649471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507614 0.000000 3 C 2.636404 1.517909 0.000000 4 C 3.198570 2.654744 1.465610 0.000000 5 C 2.715111 2.956747 2.500418 1.540610 0.000000 6 C 1.542220 2.527534 2.914991 2.694709 1.545595 7 H 1.105656 2.124603 3.441102 4.032084 3.457415 8 H 3.920906 3.418597 2.120346 1.116015 2.148556 9 H 3.404691 3.778669 3.217726 2.129334 1.111813 10 H 2.142043 3.216260 3.735987 3.443403 2.161316 11 C 3.985933 2.928965 3.536876 4.983353 5.710029 12 C 5.301376 4.073478 4.181580 5.557469 6.574677 13 C 5.700695 4.321163 3.870892 5.042978 6.317763 14 C 4.976572 3.579022 2.682878 3.648248 5.041886 15 C 3.529969 2.120556 1.375743 2.671233 3.863050 16 C 2.952128 1.601245 2.126944 3.588073 4.343279 17 H 4.345216 3.396513 4.250037 5.706258 6.329721 18 H 5.798473 4.733139 4.841175 6.148984 7.108580 19 H 6.324513 5.050486 4.498785 5.534266 6.810765 20 H 5.360028 4.124354 3.029076 3.674441 5.078533 21 H 5.581072 4.141785 3.116074 3.859998 5.343386 22 H 6.523431 5.075407 4.608487 5.739765 7.080795 23 H 6.040509 4.795327 5.008645 6.412459 7.434999 24 H 3.934591 3.227229 3.959255 5.313704 5.852950 25 H 1.108712 2.183197 3.275608 3.898471 3.416679 26 H 2.150020 3.299894 3.647337 3.346447 2.128155 27 H 3.427089 3.686718 3.249315 2.170387 1.107595 28 H 4.024854 3.348976 2.125266 1.112140 2.210903 29 H 3.461170 2.120454 2.683586 4.060934 4.819018 30 H 2.063750 1.183390 2.148085 3.117338 3.367105 6 7 8 9 10 6 C 0.000000 7 H 2.174246 0.000000 8 H 3.359669 4.881090 0.000000 9 H 2.129647 4.246222 2.165111 0.000000 10 H 1.109293 2.225190 4.226574 2.795399 0.000000 11 C 5.300120 4.350256 5.360446 6.333592 6.038704 12 C 6.451859 5.777971 5.736683 7.121040 7.268286 13 C 6.563502 6.321519 5.069691 6.809070 7.425295 14 C 5.547182 5.699188 3.659383 5.528850 6.405342 15 C 4.167876 4.244075 3.003428 4.486825 4.998245 16 C 4.092876 3.420554 4.123710 5.071554 4.815303 17 H 5.773760 4.435571 6.224489 7.056475 6.358106 18 H 6.937969 6.349506 6.175449 7.520895 7.826785 19 H 7.109980 7.049252 5.343652 7.144766 8.054881 20 H 5.733671 6.223376 3.344348 5.347386 6.681750 21 H 6.024958 6.220503 3.948372 5.901535 6.778341 22 H 7.388201 7.047582 5.829185 7.643314 8.177787 23 H 7.268529 6.363224 6.681367 8.064442 7.997690 24 H 5.274200 4.359772 5.585841 6.341078 6.067066 25 H 2.184911 1.761534 4.393497 3.833463 2.867097 26 H 1.110776 2.830391 3.712448 2.133581 1.768050 27 H 2.168603 3.913694 2.858253 1.766380 2.237899 28 H 3.485451 4.690572 1.770180 2.847448 3.996819 29 H 4.588512 3.618073 4.777601 5.704639 5.098995 30 H 2.962592 2.108124 4.085350 4.372957 3.283345 11 12 13 14 15 11 C 0.000000 12 C 1.544055 0.000000 13 C 2.714073 1.547413 0.000000 14 C 3.207187 2.705487 1.543196 0.000000 15 C 2.655762 2.934063 2.504544 1.465456 0.000000 16 C 1.502249 2.509051 2.926175 2.636864 1.520214 17 H 1.106149 2.181539 3.468132 4.052244 3.468489 18 H 2.152452 1.110692 2.126865 3.352130 3.662948 19 H 3.400708 2.128763 1.111743 2.128557 3.218621 20 H 3.928144 3.367965 2.149361 1.115854 2.120952 21 H 4.034696 3.493071 2.210492 1.112520 2.126906 22 H 3.427904 2.169035 1.107553 2.170629 3.252094 23 H 2.146840 1.108624 2.165173 3.454903 3.755978 24 H 1.109206 2.185567 3.408991 3.895816 3.283255 25 H 3.934193 5.278627 5.848914 5.312722 3.958523 26 H 5.793040 6.935016 7.094665 6.135443 4.824419 27 H 6.533826 7.401021 7.084593 5.744237 4.605212 28 H 5.584267 6.031031 5.342470 3.860080 3.103965 29 H 2.060382 2.918299 3.301005 3.070105 2.138738 30 H 3.399989 4.536141 4.779429 4.051463 2.679010 16 17 18 19 20 16 C 0.000000 17 H 2.125784 0.000000 18 H 3.287734 2.833642 0.000000 19 H 3.750977 4.251301 2.128210 0.000000 20 H 3.408652 4.897113 3.715086 2.161644 0.000000 21 H 3.333185 4.715227 4.253210 2.844134 1.770290 22 H 3.654043 3.929887 2.822312 1.766879 2.855837 23 H 3.197881 2.239842 1.767575 2.796237 4.234280 24 H 2.185851 1.760143 2.250867 3.820634 4.387523 25 H 3.252350 4.348267 5.576250 6.337847 5.591386 26 H 4.750288 6.339095 7.266309 7.506640 6.168422 27 H 5.098035 7.057502 8.023569 7.649142 5.844370 28 H 4.142963 6.225902 6.734502 5.906136 3.965707 29 H 1.187390 2.123284 3.902186 4.313122 4.049784 30 H 2.086976 3.548531 5.365953 5.668678 4.783375 21 22 23 24 25 21 H 0.000000 22 H 2.311458 0.000000 23 H 4.005407 2.241764 0.000000 24 H 4.855724 4.258320 2.874889 0.000000 25 H 6.080959 6.768035 6.071176 3.575006 0.000000 26 H 6.725417 8.008495 7.824265 5.566367 2.249162 27 H 5.865698 7.746074 8.188945 6.773014 4.261734 28 H 3.744986 5.858068 6.780384 6.079089 4.855787 29 H 3.424766 3.701454 3.233789 2.986326 3.980592 30 H 4.358168 5.327398 5.040561 3.922056 2.970406 26 27 28 29 30 26 H 0.000000 27 H 2.824451 0.000000 28 H 4.251029 2.315850 0.000000 29 H 5.415584 5.368666 4.353066 0.000000 30 H 3.935067 3.779234 3.476540 1.886818 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991446 -1.591671 -0.106150 2 6 0 0.789249 -0.819675 0.375143 3 6 0 0.695423 0.684470 0.194063 4 6 0 1.829869 1.599480 0.039789 5 6 0 3.163423 0.856679 -0.168442 6 6 0 3.223884 -0.682949 -0.289902 7 1 0 2.218902 -2.367415 0.648145 8 1 0 1.674295 2.243301 -0.858421 9 1 0 3.576390 1.244038 -1.125280 10 1 0 3.997001 -1.049877 0.415920 11 6 0 -1.994486 -1.592135 -0.107516 12 6 0 -3.227973 -0.680479 -0.284992 13 6 0 -3.154338 0.860846 -0.169301 14 6 0 -1.818355 1.607290 0.029256 15 6 0 -0.680223 0.697166 0.183832 16 6 0 -0.811916 -0.804535 0.380302 17 1 0 -2.216640 -2.379235 0.637257 18 1 0 -3.637639 -0.875285 -1.298827 19 1 0 -3.568376 1.244843 -1.126951 20 1 0 -1.670020 2.247039 -0.872878 21 1 0 -1.867573 2.316524 0.884981 22 1 0 -3.866259 1.187586 0.613695 23 1 0 -4.000682 -1.042005 0.423011 24 1 0 -1.788754 -2.135195 -1.052554 25 1 0 1.786231 -2.144811 -1.044854 26 1 0 3.628665 -0.881308 -1.305101 27 1 0 3.879807 1.176198 0.613522 28 1 0 1.877366 2.303975 0.899025 29 1 0 -0.972394 -0.921395 1.550980 30 1 0 0.913672 -0.973896 1.541825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9665517 0.5861960 0.4729841 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 407.5979996837 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000970 -0.000124 0.000411 Ang= 0.12 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) = 0.788705544582E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0018 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 0.014524713 0.003940892 0.018076438 2 6 0.002065070 0.000910033 -0.050563578 3 6 0.031858127 -0.001970993 0.012701819 4 6 0.003091477 -0.002488275 0.002163808 5 6 -0.001435672 0.000446065 0.001243354 6 6 -0.002255035 -0.001634356 0.001274403 7 1 -0.001567720 -0.002719496 0.000926045 8 1 0.002860928 0.000770289 -0.001875938 9 1 -0.002403522 0.001369086 -0.000576974 10 1 -0.000505197 0.001516113 -0.000096191 11 6 -0.010620027 0.005332915 0.018913314 12 6 0.001674935 -0.001380980 0.001582053 13 6 0.001255065 0.000474476 0.001224542 14 6 -0.002825582 -0.001729614 0.002405109 15 6 -0.027533759 -0.004549823 0.011304840 16 6 -0.005706448 0.001483021 -0.046950499 17 1 0.001559627 -0.002150086 0.001061254 18 1 0.000213179 -0.002567672 -0.000214560 19 1 0.002481171 0.001410470 -0.000573704 20 1 -0.002883659 0.000781076 -0.001825116 21 1 0.001854662 -0.002708133 0.000578729 22 1 -0.001766373 -0.001086936 -0.000985500 23 1 0.000275614 0.001629900 -0.000284827 24 1 -0.001223599 0.002661981 -0.000347860 25 1 0.000810186 0.002374620 -0.000016144 26 1 -0.000186499 -0.002279894 -0.000138446 27 1 0.001722572 -0.001041368 -0.001005590 28 1 -0.002083116 -0.002545614 0.000456388 29 1 -0.000264644 0.002307883 0.016754008 30 1 -0.002986472 0.003444418 0.014788824 ------------------------------------------------------------------- Cartesian Forces: Max 0.050563578 RMS 0.009804201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024419428 RMS 0.003596341 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= -3.65D-02 DEPred=-2.92D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 2.4000D+00 3.4848D+00 Trust test= 1.25D+00 RLast= 1.16D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.01291 0.01493 0.01926 0.02156 Eigenvalues --- 0.02156 0.02163 0.02169 0.02445 0.03203 Eigenvalues --- 0.03505 0.03668 0.03766 0.03869 0.04365 Eigenvalues --- 0.04416 0.04454 0.05157 0.05190 0.05993 Eigenvalues --- 0.05996 0.06156 0.06166 0.06394 0.06418 Eigenvalues --- 0.06853 0.06860 0.08674 0.08782 0.09040 Eigenvalues --- 0.09162 0.09404 0.09578 0.10058 0.10106 Eigenvalues --- 0.10475 0.10536 0.10709 0.10720 0.10766 Eigenvalues --- 0.10787 0.12233 0.12266 0.13528 0.13531 Eigenvalues --- 0.14832 0.15421 0.21332 0.21664 0.21915 Eigenvalues --- 0.22074 0.22335 0.23493 0.34668 0.35266 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 0.37230 Eigenvalues --- 0.37310 0.37681 0.40586 0.42582 0.42963 Eigenvalues --- 0.44137 0.44632 0.46318 0.46385 0.46451 Eigenvalues --- 0.46465 0.46491 0.54694 0.81573 RFO step: Lambda=-1.64596271D-02 EMin= 4.44614451D-03 Quartic linear search produced a step of 1.57290. Iteration 1 RMS(Cart)= 0.17165825 RMS(Int)= 0.06741877 Iteration 2 RMS(Cart)= 0.11616061 RMS(Int)= 0.03019798 Iteration 3 RMS(Cart)= 0.02469688 RMS(Int)= 0.02847036 Iteration 4 RMS(Cart)= 0.00190922 RMS(Int)= 0.02846460 Iteration 5 RMS(Cart)= 0.00008959 RMS(Int)= 0.02846457 Iteration 6 RMS(Cart)= 0.00001220 RMS(Int)= 0.02846457 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.02846457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84898 -0.00540 -0.06124 0.00171 -0.03631 2.81266 R2 2.91437 0.00108 -0.00546 0.00750 0.00077 2.91514 R3 2.08939 0.00153 -0.00479 0.00935 0.00455 2.09394 R4 2.09516 -0.00110 -0.00885 -0.00159 -0.01044 2.08472 R5 2.86843 -0.00455 0.02335 -0.00945 0.04229 2.91072 R6 3.02591 -0.01909 -0.00811 -0.07328 0.00591 3.03182 R7 2.23628 -0.01466 -0.01028 -0.05840 -0.06867 2.16761 R8 2.76960 -0.00359 -0.00655 -0.00350 -0.00580 2.76380 R9 2.59978 -0.02442 0.02537 -0.02771 -0.08967 2.51011 R10 2.91133 0.00339 -0.01331 0.01485 -0.02828 2.88305 R11 2.10896 -0.00071 -0.00078 -0.00078 -0.00156 2.10740 R12 2.10164 -0.00192 -0.00794 -0.00428 -0.01222 2.08942 R13 2.92075 0.00191 -0.01922 0.01303 -0.03313 2.88762 R14 2.10102 0.00083 0.00415 0.00319 0.00733 2.10835 R15 2.09305 -0.00073 -0.00395 -0.00165 -0.00560 2.08746 R16 2.09626 -0.00006 -0.00015 0.00021 0.00006 2.09632 R17 2.09906 0.00040 0.00244 0.00149 0.00393 2.10300 R18 2.91784 0.00054 -0.00254 0.00426 0.00063 2.91847 R19 2.83884 -0.00324 -0.04015 0.00264 -0.01920 2.81964 R20 2.09032 0.00107 -0.00410 0.00718 0.00308 2.09339 R21 2.09610 -0.00143 -0.00857 -0.00309 -0.01165 2.08444 R22 2.92419 0.00113 -0.02001 0.01022 -0.03185 2.89234 R23 2.09890 0.00040 0.00252 0.00141 0.00393 2.10284 R24 2.09500 -0.00013 -0.00117 0.00019 -0.00097 2.09402 R25 2.91622 0.00237 -0.01406 0.01137 -0.02701 2.88921 R26 2.10089 0.00088 0.00455 0.00317 0.00773 2.10862 R27 2.09297 -0.00079 -0.00373 -0.00205 -0.00578 2.08719 R28 2.76931 -0.00321 -0.00104 -0.00452 -0.00189 2.76742 R29 2.10866 -0.00070 -0.00107 -0.00067 -0.00173 2.10693 R30 2.10236 -0.00213 -0.00791 -0.00531 -0.01321 2.08914 R31 2.87279 -0.00575 0.01301 -0.01026 0.01581 2.88859 R32 2.24384 -0.01676 -0.02088 -0.06320 -0.08408 2.15976 A1 1.95363 -0.00070 -0.02368 0.00411 0.02919 1.98282 A2 1.88129 0.00093 -0.01712 0.01613 -0.01757 1.86371 A3 1.95861 0.00007 0.03593 -0.01096 0.01145 1.97006 A4 1.90742 -0.00110 -0.00435 -0.00367 -0.03459 1.87283 A5 1.91878 0.00098 0.01190 -0.00468 0.00213 1.92091 A6 1.83967 -0.00019 -0.00247 -0.00068 0.00486 1.84452 A7 2.11604 0.00451 -0.04742 0.01070 -0.18015 1.93589 A8 2.50352 -0.00717 -0.16126 -0.05557 -0.26808 2.23545 A9 1.73570 0.00123 0.20629 -0.01923 0.24679 1.98250 A10 1.49994 -0.00209 0.01441 0.00166 -0.01945 1.48049 A11 1.82683 0.00182 -0.01839 0.07403 0.05143 1.87826 A12 1.67417 0.00435 0.13448 0.04020 0.19404 1.86821 A13 2.19367 -0.00370 0.02128 -0.02777 0.03433 2.22800 A14 1.64270 0.00181 -0.01967 -0.00089 0.00966 1.65236 A15 2.44564 0.00181 -0.00319 0.02767 -0.04948 2.39616 A16 1.96408 0.00142 -0.04353 0.01588 -0.02657 1.93752 A17 1.91451 -0.00102 0.01516 -0.00882 0.00804 1.92255 A18 1.92539 -0.00055 0.02297 -0.01099 0.00836 1.93375 A19 1.86506 -0.00011 -0.01835 0.01807 -0.01737 1.84768 A20 1.95291 -0.00006 0.03435 -0.01679 0.03361 1.98651 A21 1.83623 0.00023 -0.00938 0.00268 -0.00594 1.83029 A22 2.12324 -0.00072 -0.00385 -0.00100 -0.04035 2.08289 A23 1.84404 -0.00003 -0.01221 0.00451 -0.00370 1.84034 A24 1.90218 0.00046 0.02773 -0.00852 0.03548 1.93766 A25 1.83889 0.00026 -0.01706 0.00985 -0.00041 1.83849 A26 1.89394 0.00030 0.01633 -0.00429 0.02581 1.91974 A27 1.84091 -0.00027 -0.01620 0.00099 -0.01938 1.82153 A28 2.14877 -0.00299 0.01957 -0.02044 0.00149 2.15027 A29 1.86109 0.00099 -0.00051 0.00374 -0.00237 1.85872 A30 1.87013 0.00064 0.00138 0.00048 0.00600 1.87613 A31 1.88258 0.00063 0.00571 0.00125 0.00867 1.89125 A32 1.83793 0.00153 -0.01664 0.01642 -0.00353 1.83439 A33 1.84262 -0.00060 -0.01472 0.00118 -0.01315 1.82946 A34 1.93546 0.00091 -0.01815 0.01442 0.03191 1.96737 A35 1.91461 -0.00150 -0.01070 -0.00585 -0.03710 1.87751 A36 1.91698 0.00058 0.01056 -0.00354 0.00394 1.92092 A37 1.88864 0.00034 -0.01394 0.00985 -0.01751 1.87113 A38 1.96854 -0.00065 0.03545 -0.01750 0.00921 1.97775 A39 1.83643 0.00021 -0.00338 0.00216 0.00480 1.84123 A40 2.14302 -0.00258 0.01823 -0.01788 -0.00018 2.14284 A41 1.87131 0.00036 0.00115 -0.00077 0.00480 1.87611 A42 1.86592 0.00084 0.00117 0.00082 -0.00215 1.86377 A43 1.83433 0.00155 -0.01716 0.01907 -0.00098 1.83336 A44 1.88624 0.00053 0.00572 -0.00027 0.00850 1.89474 A45 1.84280 -0.00051 -0.01412 0.00163 -0.01248 1.83032 A46 2.13248 -0.00156 -0.00777 -0.00666 -0.04657 2.08591 A47 1.83581 0.00045 -0.01742 0.01220 -0.00005 1.83576 A48 1.89243 0.00060 0.01880 -0.00364 0.02850 1.92093 A49 1.84022 0.00028 -0.01190 0.00709 -0.00123 1.83899 A50 1.89950 0.00069 0.02935 -0.00758 0.03641 1.93591 A51 1.84179 -0.00039 -0.01628 0.00094 -0.01904 1.82275 A52 1.96657 0.00138 -0.04210 0.01509 -0.02810 1.93848 A53 1.86333 -0.00006 -0.02353 0.02062 -0.01852 1.84481 A54 1.94876 0.00006 0.03632 -0.01561 0.03660 1.98536 A55 1.91569 -0.00094 0.01642 -0.00917 0.01003 1.92573 A56 1.92746 -0.00074 0.02366 -0.01370 0.00655 1.93401 A57 1.83614 0.00022 -0.00984 0.00308 -0.00624 1.82990 A58 2.47043 0.00087 -0.03698 0.02730 -0.07066 2.39977 A59 1.64742 0.00033 0.00704 -0.01449 0.02201 1.66942 A60 2.16499 -0.00124 0.02941 -0.01352 0.04525 2.21024 A61 2.46731 -0.00521 -0.13165 -0.04584 -0.24830 2.21901 A62 1.49302 -0.00004 -0.00162 0.01376 -0.01212 1.48090 A63 1.70862 0.00214 0.11423 0.03287 0.15795 1.86657 A64 2.14614 0.00100 -0.06990 -0.00702 -0.20093 1.94521 A65 1.73368 0.00271 0.17946 -0.00059 0.23367 1.96735 A66 1.80940 0.00147 0.07617 0.04144 0.11102 1.92042 D1 0.35937 0.00645 0.27109 0.05188 0.28339 0.64275 D2 2.67655 -0.00317 -0.33949 -0.03325 -0.28521 2.39134 D3 -1.62427 0.00124 0.16303 -0.03147 0.14886 -1.47541 D4 2.45743 0.00527 0.23930 0.06036 0.24641 2.70384 D5 -1.50857 -0.00435 -0.37128 -0.02476 -0.32219 -1.83076 D6 0.47379 0.00006 0.13124 -0.02299 0.11188 0.58567 D7 -1.80776 0.00565 0.24593 0.06329 0.24781 -1.55995 D8 0.50942 -0.00398 -0.36465 -0.02184 -0.32079 0.18863 D9 2.49178 0.00044 0.13788 -0.02006 0.11328 2.60506 D10 -0.12927 -0.00108 -0.10119 -0.01172 -0.12218 -0.25145 D11 2.05671 -0.00163 -0.07760 -0.02303 -0.11072 1.94599 D12 -2.25999 -0.00157 -0.09400 -0.01975 -0.12411 -2.38410 D13 -2.21201 -0.00108 -0.06143 -0.03201 -0.09525 -2.30726 D14 -0.02603 -0.00162 -0.03784 -0.04332 -0.08379 -0.10982 D15 1.94045 -0.00156 -0.05424 -0.04004 -0.09718 1.84328 D16 2.05995 -0.00077 -0.06265 -0.02651 -0.08298 1.97697 D17 -2.03725 -0.00132 -0.03906 -0.03782 -0.07152 -2.10878 D18 -0.07077 -0.00126 -0.05546 -0.03454 -0.08491 -0.15568 D19 -0.42134 -0.00740 -0.32199 -0.05649 -0.36564 -0.78698 D20 2.67715 -0.00873 -0.36436 -0.07342 -0.42946 2.24768 D21 -3.10913 0.00173 0.04886 0.01840 0.07186 -3.03727 D22 -0.01064 0.00041 0.00649 0.00147 0.00804 -0.00260 D23 1.51479 -0.00215 -0.09565 -0.02007 -0.12343 1.39136 D24 -1.66991 -0.00347 -0.13802 -0.03700 -0.18725 -1.85716 D25 0.00879 -0.00066 0.00660 0.00293 0.00202 0.01081 D26 -2.45134 0.00468 0.49289 0.05699 0.48815 -1.96319 D27 2.03049 0.00330 0.42287 0.01495 0.38020 2.41069 D28 2.46976 -0.00577 -0.49207 -0.05547 -0.49350 1.97627 D29 0.00963 -0.00044 -0.00578 -0.00141 -0.00737 0.00226 D30 -1.79173 -0.00182 -0.07580 -0.04344 -0.11532 -1.90705 D31 -1.99213 -0.00432 -0.51829 0.01730 -0.44968 -2.44181 D32 1.83092 0.00101 -0.03200 0.07136 0.03645 1.86737 D33 0.02957 -0.00037 -0.10202 0.02933 -0.07150 -0.04194 D34 0.17515 0.00268 0.13267 0.02118 0.18468 0.35983 D35 2.24889 0.00275 0.09166 0.04808 0.15175 2.40064 D36 -2.01941 0.00212 0.10184 0.03990 0.15412 -1.86530 D37 -2.89936 0.00488 0.19857 0.04979 0.27506 -2.62429 D38 -0.82561 0.00495 0.15756 0.07668 0.24213 -0.58348 D39 1.18927 0.00432 0.16775 0.06851 0.24450 1.43376 D40 -3.10000 0.00137 0.03332 0.03002 0.05571 -3.04430 D41 0.01121 -0.00048 -0.00693 -0.00179 -0.00848 0.00273 D42 -0.01303 -0.00057 -0.01999 0.00565 -0.01457 -0.02760 D43 3.09819 -0.00242 -0.06023 -0.02615 -0.07876 3.01943 D44 0.06753 0.00070 0.05331 0.01127 0.06683 0.13436 D45 2.15725 0.00054 0.01657 0.02785 0.03729 2.19454 D46 -2.15505 0.00043 0.00459 0.02737 0.02908 -2.12598 D47 -2.03492 0.00119 0.07382 0.00079 0.08312 -1.95180 D48 0.05480 0.00104 0.03708 0.01737 0.05358 0.10838 D49 2.02568 0.00092 0.02510 0.01690 0.04537 2.07105 D50 2.24710 0.00102 0.07762 -0.00422 0.08329 2.33040 D51 -1.94636 0.00086 0.04089 0.01237 0.05376 -1.89260 D52 0.02452 0.00075 0.02891 0.01189 0.04555 0.07006 D53 -0.08445 -0.00155 -0.06549 -0.01617 -0.09438 -0.17883 D54 -2.26089 -0.00112 -0.08663 -0.00566 -0.10105 -2.36194 D55 2.06099 -0.00142 -0.06465 -0.01511 -0.08818 1.97281 D56 -2.17666 -0.00125 -0.03113 -0.03015 -0.06331 -2.23997 D57 1.93009 -0.00082 -0.05227 -0.01964 -0.06998 1.86010 D58 -0.03122 -0.00112 -0.03029 -0.02909 -0.05711 -0.08833 D59 2.14179 -0.00120 -0.01174 -0.03410 -0.05222 2.08957 D60 -0.03465 -0.00077 -0.03288 -0.02359 -0.05890 -0.09355 D61 -1.99596 -0.00107 -0.01090 -0.03304 -0.04602 -2.04198 D62 0.14591 0.00113 0.10986 0.00866 0.12832 0.27423 D63 2.26825 0.00171 0.10063 0.02125 0.13136 2.39961 D64 -2.04547 0.00168 0.08554 0.02314 0.11828 -1.92719 D65 2.23108 0.00117 0.07368 0.02617 0.10217 2.33325 D66 -1.92977 0.00174 0.06445 0.03876 0.10521 -1.82456 D67 0.03970 0.00171 0.04936 0.04065 0.09214 0.13183 D68 -2.04172 0.00090 0.06956 0.02345 0.08940 -1.95231 D69 0.08063 0.00147 0.06033 0.03604 0.09244 0.17306 D70 2.05009 0.00144 0.04525 0.03792 0.07937 2.12945 D71 -2.69251 0.00263 0.30842 0.03225 0.25771 -2.43479 D72 -0.39676 -0.00551 -0.29565 -0.03906 -0.28969 -0.68645 D73 1.57690 -0.00109 -0.08768 0.01016 -0.09388 1.48303 D74 1.49001 0.00370 0.34210 0.02447 0.29562 1.78562 D75 -2.49743 -0.00444 -0.26197 -0.04684 -0.25179 -2.74922 D76 -0.52377 -0.00002 -0.05400 0.00238 -0.05598 -0.57974 D77 -0.53415 0.00360 0.33465 0.02563 0.29557 -0.23858 D78 1.76160 -0.00454 -0.26943 -0.04568 -0.25183 1.50977 D79 -2.54793 -0.00012 -0.06145 0.00354 -0.05602 -2.60394 D80 0.08101 0.00144 0.06700 0.01529 0.09340 0.17440 D81 2.17155 0.00116 0.02965 0.03119 0.06195 2.23350 D82 -2.14802 0.00119 0.01114 0.03647 0.05254 -2.09548 D83 -2.05842 0.00137 0.06798 0.01159 0.08774 -1.97068 D84 0.03212 0.00110 0.03064 0.02750 0.05629 0.08841 D85 1.99574 0.00113 0.01213 0.03278 0.04688 2.04261 D86 2.26334 0.00101 0.08958 0.00102 0.09876 2.36211 D87 -1.92930 0.00073 0.05224 0.01692 0.06731 -1.86199 D88 0.03431 0.00076 0.03373 0.02220 0.05790 0.09222 D89 -0.06853 -0.00085 -0.05455 -0.01141 -0.06975 -0.13828 D90 2.03573 -0.00124 -0.07635 -0.00008 -0.08525 1.95049 D91 -2.24953 -0.00098 -0.08257 0.00742 -0.08501 -2.33454 D92 -2.15695 -0.00065 -0.01454 -0.02977 -0.03875 -2.19571 D93 -0.05269 -0.00104 -0.03635 -0.01844 -0.05425 -0.10694 D94 1.94523 -0.00078 -0.04257 -0.01094 -0.05401 1.89122 D95 2.15741 -0.00065 -0.00330 -0.03094 -0.03250 2.12490 D96 -2.02151 -0.00103 -0.02510 -0.01961 -0.04800 -2.06951 D97 -0.02359 -0.00078 -0.03132 -0.01211 -0.04776 -0.07136 D98 2.92369 -0.00477 -0.19023 -0.05440 -0.26877 2.65492 D99 -0.18134 -0.00258 -0.14169 -0.01641 -0.18796 -0.36930 D100 0.84973 -0.00494 -0.14430 -0.08382 -0.23463 0.61510 D101 -2.25531 -0.00275 -0.09576 -0.04583 -0.15382 -2.40912 D102 -1.16691 -0.00423 -0.15515 -0.07430 -0.23680 -1.40372 D103 2.01124 -0.00204 -0.10661 -0.03631 -0.15599 1.85525 D104 -0.01063 0.00040 0.00638 0.00149 0.00801 -0.00262 D105 -2.66435 0.00769 0.37822 0.06488 0.42738 -2.23697 D106 1.68335 0.00253 0.11871 0.03659 0.16721 1.85055 D107 3.10816 -0.00094 -0.02405 -0.02139 -0.04878 3.05938 D108 0.45445 0.00635 0.34778 0.04200 0.37059 0.82504 D109 -1.48105 0.00119 0.08827 0.01371 0.11042 -1.37063 Item Value Threshold Converged? Maximum Force 0.024419 0.000450 NO RMS Force 0.003596 0.000300 NO Maximum Displacement 1.133119 0.001800 NO RMS Displacement 0.280393 0.001200 NO Predicted change in Energy=-4.199987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.200342 -1.078188 -0.108881 2 6 0 -4.280729 -0.323996 -1.003773 3 6 0 -4.151967 1.142381 -0.550292 4 6 0 -5.225354 2.050819 -0.148285 5 6 0 -6.472550 1.275161 0.264562 6 6 0 -6.402492 -0.246609 0.384080 7 1 0 -5.604499 -1.921714 -0.702962 8 1 0 -4.918003 2.634733 0.750729 9 1 0 -6.724179 1.640308 1.288340 10 1 0 -7.302992 -0.676978 -0.100151 11 6 0 -1.777111 -1.082137 -0.082840 12 6 0 -0.560374 -0.255732 0.388059 13 6 0 -0.490989 1.267308 0.253331 14 6 0 -1.742638 2.045227 -0.153803 15 6 0 -2.823708 1.136995 -0.542440 16 6 0 -2.676408 -0.315877 -0.994124 17 1 0 -1.391576 -1.948634 -0.655303 18 1 0 -0.419619 -0.456377 1.473505 19 1 0 -0.230166 1.639229 1.272511 20 1 0 -2.036783 2.635421 0.745217 21 1 0 -1.561470 2.799815 -0.941182 22 1 0 0.372329 1.553274 -0.373418 23 1 0 0.332538 -0.694071 -0.100277 24 1 0 -2.301193 -1.513130 0.786805 25 1 0 -4.681801 -1.539011 0.748892 26 1 0 -6.533702 -0.458629 1.468647 27 1 0 -7.342048 1.565989 -0.351561 28 1 0 -5.410330 2.810298 -0.930262 29 1 0 -2.336513 -0.354285 -2.084633 30 1 0 -4.610290 -0.319937 -2.102452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488397 0.000000 3 C 2.494967 1.540288 0.000000 4 C 3.129355 2.695167 1.462542 0.000000 5 C 2.701152 2.995005 2.463072 1.525643 0.000000 6 C 1.542627 2.536534 2.804855 2.635763 1.528063 7 H 1.108066 2.096558 3.394383 4.028949 3.451031 8 H 3.821574 3.498353 2.122871 1.115189 2.121653 9 H 3.415337 3.883647 3.200745 2.116338 1.115693 10 H 2.140603 3.174146 3.666287 3.429253 2.152556 11 C 3.423332 2.773265 3.287390 4.659407 5.265423 12 C 4.738427 3.972770 3.966707 5.231623 6.108413 13 C 5.273572 4.298219 3.750223 4.815537 5.981577 14 C 4.659770 3.574573 2.603305 3.482724 4.810415 15 C 3.277713 2.114293 1.328293 2.599679 3.739570 16 C 2.781190 1.604371 2.121503 3.579639 4.304228 17 H 3.944991 3.332880 4.145499 5.563322 6.087307 18 H 5.074043 4.589401 4.536761 5.657855 6.410752 19 H 5.830544 5.044084 4.353159 5.209603 6.333709 20 H 4.952624 4.105168 2.895084 3.362601 4.664479 21 H 5.382659 4.142039 3.100090 3.822790 5.281770 22 H 6.168407 5.056920 4.546358 5.624259 6.880170 23 H 5.546204 4.715452 4.866811 6.198942 7.093673 24 H 3.065370 2.922117 3.502132 4.703917 5.044553 25 H 1.103185 2.170012 3.026296 3.739954 3.370596 26 H 2.156455 3.347667 3.508847 3.259382 2.111773 27 H 3.411374 3.656378 3.224214 2.181004 1.104634 28 H 3.979835 3.332447 2.123630 1.105673 2.216430 29 H 3.553751 2.224669 2.808929 4.228400 5.027982 30 H 2.213014 1.147050 2.181200 3.133298 3.408093 6 7 8 9 10 6 C 0.000000 7 H 2.150448 0.000000 8 H 3.261943 4.831739 0.000000 9 H 2.116985 4.231662 2.130769 0.000000 10 H 1.109323 2.190348 4.168885 2.762743 0.000000 11 C 4.723375 3.967158 4.937121 5.810793 5.540741 12 C 5.842127 5.423009 5.241684 6.511372 6.773382 13 C 6.103680 6.101831 4.660012 6.329536 7.092855 14 C 5.220735 5.563467 3.353899 5.201872 6.191188 15 C 3.947214 4.136940 2.881246 4.338058 4.852845 16 C 3.973405 3.352194 4.095773 5.041899 4.725978 17 H 5.393190 4.213280 5.951460 6.715274 6.072080 18 H 6.084869 5.810956 5.505709 6.646642 7.064410 19 H 6.514853 6.742868 4.820696 6.494032 7.567951 20 H 5.243657 5.966012 2.881226 4.822542 6.278503 21 H 5.871330 6.220584 3.762464 5.741845 6.764651 22 H 7.050645 6.921461 5.515513 7.288994 7.997453 23 H 6.767234 6.092515 6.274817 7.561404 7.635549 24 H 4.311255 3.646667 4.904464 5.455136 5.148188 25 H 2.182698 1.762303 4.180423 3.817117 2.886974 26 H 1.112859 2.778474 3.562973 2.115261 1.760855 27 H 2.170126 3.912369 2.869364 1.754013 2.257351 28 H 3.472256 4.741445 1.760381 2.831478 4.053684 29 H 4.757974 3.878863 4.861851 5.882767 5.358004 30 H 3.065976 2.347917 4.118908 4.450680 3.374512 11 12 13 14 15 11 C 0.000000 12 C 1.544390 0.000000 13 C 2.699447 1.530561 0.000000 14 C 3.128359 2.643062 1.528902 0.000000 15 C 2.496227 2.815706 2.468160 1.464457 0.000000 16 C 1.492089 2.528171 2.972991 2.674486 1.528579 17 H 1.107777 2.155323 3.461063 4.040504 3.403653 18 H 2.157909 1.112773 2.113057 3.264435 3.518880 19 H 3.411136 2.117113 1.115832 2.118202 3.205113 20 H 3.817505 3.265901 2.122066 1.114937 2.126638 21 H 3.981558 3.479288 2.218416 1.105527 2.125373 22 H 3.413198 2.173082 1.104495 2.182507 3.227462 23 H 2.145115 1.108109 2.156442 3.437001 3.675622 24 H 1.103040 2.184147 3.360397 3.722718 3.010494 25 H 3.055771 4.331647 5.067930 4.722319 3.504434 26 H 5.041927 6.073671 6.400799 5.644105 4.511601 27 H 6.168736 7.060936 6.884193 5.623359 4.542672 28 H 5.391610 5.887324 5.289766 3.826249 3.104990 29 H 2.202243 3.046078 3.391401 3.136631 2.199917 30 H 3.561838 4.754849 5.003769 4.196982 2.783552 16 17 18 19 20 16 C 0.000000 17 H 2.105111 0.000000 18 H 3.346944 2.775492 0.000000 19 H 3.865769 4.235339 2.113730 0.000000 20 H 3.484908 4.836456 3.564385 2.129390 0.000000 21 H 3.309596 4.760080 4.211570 2.831919 1.759797 22 H 3.629573 3.931180 2.842007 1.754842 2.868136 23 H 3.161605 2.203304 1.760406 2.765045 4.173015 24 H 2.178511 1.759757 2.264643 3.802950 4.157176 25 H 2.925024 3.600714 4.456833 5.494765 4.941864 26 H 4.578683 5.759579 6.114086 6.646355 5.506249 27 H 5.071736 6.917583 7.439144 7.295330 5.521997 28 H 4.153478 6.234856 6.430899 5.749584 3.770760 29 H 1.142897 2.340478 4.042926 4.436351 4.127497 30 H 2.228970 3.886775 5.510700 5.866361 4.844202 21 22 23 24 25 21 H 0.000000 22 H 2.369768 0.000000 23 H 4.062219 2.264233 0.000000 24 H 4.704744 4.230446 2.897293 0.000000 25 H 5.605197 6.030426 5.155444 2.381051 0.000000 26 H 6.414657 7.425242 7.047141 4.414863 2.261595 27 H 5.940123 7.714419 8.004391 6.015569 4.234258 28 H 3.848890 5.943848 6.778644 5.595273 4.718772 29 H 3.443330 3.728923 3.343195 3.096663 3.864300 30 H 4.514056 5.596872 5.346048 3.886315 3.101841 26 27 28 29 30 26 H 0.000000 27 H 2.840010 0.000000 28 H 4.207448 2.369543 0.000000 29 H 5.500280 5.634391 4.560209 0.000000 30 H 4.058509 3.752977 3.436926 2.274106 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714142 -1.533245 -0.122716 2 6 0 0.796170 -0.825189 0.810723 3 6 0 0.669626 0.663022 0.434293 4 6 0 1.744332 1.589419 0.079575 5 6 0 2.990064 0.834290 -0.373764 6 6 0 2.917444 -0.679075 -0.572335 7 1 0 2.117171 -2.407220 0.426416 8 1 0 1.437547 2.219859 -0.787648 9 1 0 3.241842 1.251850 -1.377270 10 1 0 3.817447 -1.135540 -0.111649 11 6 0 -1.709101 -1.530273 -0.147121 12 6 0 -2.924682 -0.678491 -0.573701 13 6 0 -2.991496 0.835577 -0.359802 14 6 0 -1.738385 1.589203 0.086632 15 6 0 -0.658643 0.660210 0.426872 16 6 0 -0.808139 -0.813973 0.802357 17 1 0 -2.095812 -2.424780 0.379643 18 1 0 -3.066249 -0.822105 -1.668049 19 1 0 -3.252156 1.260494 -1.358092 20 1 0 -1.443666 2.224938 -0.780586 21 1 0 -1.917960 2.302054 0.912336 22 1 0 -3.854064 1.089916 0.281445 23 1 0 -3.818100 -1.140216 -0.108385 24 1 0 -1.186116 -1.916241 -1.038308 25 1 0 1.194463 -1.947928 -1.003050 26 1 0 3.047824 -0.834536 -1.666541 27 1 0 3.860314 1.091224 0.256209 28 1 0 1.930906 2.306841 0.899946 29 1 0 -1.147614 -0.908570 1.889565 30 1 0 1.126224 -0.878889 1.907949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8288376 0.6580927 0.5396095 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5260028702 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004498 -0.000274 -0.000604 Ang= -0.52 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) = 0.391974006281E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0009 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 -0.003813216 -0.009836158 -0.001989709 2 6 0.009887936 0.025863498 -0.023217703 3 6 -0.011917543 -0.001197899 0.000116115 4 6 0.003802410 0.000959732 0.003198998 5 6 -0.007801091 0.005482586 0.005309084 6 6 -0.005266617 -0.010332322 0.005467289 7 1 -0.001206225 -0.005659203 0.002151939 8 1 0.004749067 0.002433600 -0.002064550 9 1 -0.003537952 0.001499387 -0.000323968 10 1 -0.001104659 0.001432371 -0.000757922 11 6 0.004785976 -0.007268412 -0.001632436 12 6 0.003883283 -0.009252208 0.005423883 13 6 0.006759531 0.005186337 0.005131267 14 6 -0.003009581 0.000156119 0.004587064 15 6 0.015928682 0.004597782 -0.000834102 16 6 -0.012644390 0.014073890 -0.021691018 17 1 0.000928711 -0.004960238 0.002039832 18 1 -0.000845773 -0.003679402 -0.000310427 19 1 0.003475815 0.001547110 -0.000598283 20 1 -0.004930827 0.002313300 -0.002108778 21 1 0.003541840 -0.001750112 -0.001830183 22 1 -0.001815527 -0.001147013 -0.003741932 23 1 0.001105055 0.001426699 -0.001117212 24 1 -0.002881169 0.002799362 0.000622949 25 1 0.002568856 0.002328170 0.001026627 26 1 0.000942916 -0.003635351 -0.000260519 27 1 0.001667164 -0.000912375 -0.003832951 28 1 -0.003613856 -0.001543718 -0.001800990 29 1 -0.000839994 -0.003684770 0.015904043 30 1 0.001201176 -0.007240761 0.017133593 ------------------------------------------------------------------- Cartesian Forces: Max 0.025863498 RMS 0.006859800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017624362 RMS 0.003548521 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= -3.97D-02 DEPred=-4.20D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.99D+00 DXNew= 4.0363D+00 5.9576D+00 Trust test= 9.45D-01 RLast= 1.99D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.01328 0.01656 0.02127 0.02160 Eigenvalues --- 0.02160 0.02191 0.02271 0.03131 0.03486 Eigenvalues --- 0.03668 0.03699 0.04177 0.04342 0.04381 Eigenvalues --- 0.04474 0.04943 0.05203 0.05317 0.05998 Eigenvalues --- 0.06006 0.06168 0.06212 0.06378 0.06410 Eigenvalues --- 0.06897 0.06905 0.07812 0.08361 0.08942 Eigenvalues --- 0.09148 0.09307 0.09407 0.09816 0.09877 Eigenvalues --- 0.10025 0.10129 0.10401 0.10636 0.10724 Eigenvalues --- 0.10759 0.10814 0.11568 0.12783 0.12865 Eigenvalues --- 0.13474 0.13496 0.19330 0.19919 0.20910 Eigenvalues --- 0.21670 0.21954 0.21971 0.33462 0.34866 Eigenvalues --- 0.37194 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 0.37232 Eigenvalues --- 0.37312 0.37651 0.39479 0.41958 0.42335 Eigenvalues --- 0.43248 0.44134 0.46116 0.46347 0.46459 Eigenvalues --- 0.46464 0.46613 0.55017 0.74142 RFO step: Lambda=-1.19776131D-02 EMin= 1.24425206D-02 Quartic linear search produced a step of 0.00260. Iteration 1 RMS(Cart)= 0.06286370 RMS(Int)= 0.00144088 Iteration 2 RMS(Cart)= 0.00230214 RMS(Int)= 0.00024154 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00024154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81266 0.01337 -0.00009 0.01049 0.01034 2.82300 R2 2.91514 0.00335 0.00000 0.00195 0.00207 2.91722 R3 2.09394 0.00359 0.00001 0.00586 0.00588 2.09982 R4 2.08472 0.00103 -0.00003 -0.00001 -0.00004 2.08468 R5 2.91072 -0.00135 0.00011 -0.00712 -0.00715 2.90357 R6 3.03182 -0.00420 0.00002 -0.03712 -0.03661 2.99521 R7 2.16761 -0.01678 -0.00018 -0.03978 -0.03996 2.12765 R8 2.76380 0.00299 -0.00002 0.00100 0.00085 2.76465 R9 2.51011 0.01762 -0.00023 0.03801 0.03728 2.54739 R10 2.88305 0.01201 -0.00007 0.02048 0.02034 2.90338 R11 2.10740 0.00092 0.00000 0.00107 0.00106 2.10846 R12 2.08942 0.00082 -0.00003 -0.00010 -0.00013 2.08929 R13 2.88762 0.01117 -0.00009 0.01702 0.01704 2.90466 R14 2.10835 0.00099 0.00002 0.00183 0.00185 2.11020 R15 2.08746 0.00059 -0.00001 -0.00012 -0.00014 2.08732 R16 2.09632 0.00067 0.00000 0.00060 0.00060 2.09691 R17 2.10300 0.00033 0.00001 0.00008 0.00009 2.10308 R18 2.91847 0.00254 0.00000 0.00089 0.00099 2.91946 R19 2.81964 0.01097 -0.00005 0.01040 0.01032 2.82996 R20 2.09339 0.00315 0.00001 0.00518 0.00518 2.09858 R21 2.08444 0.00077 -0.00003 -0.00043 -0.00046 2.08398 R22 2.89234 0.01009 -0.00008 0.01403 0.01399 2.90633 R23 2.10284 0.00025 0.00001 -0.00008 -0.00007 2.10277 R24 2.09402 0.00082 0.00000 0.00078 0.00077 2.09479 R25 2.88921 0.01023 -0.00007 0.01648 0.01630 2.90551 R26 2.10862 0.00078 0.00002 0.00139 0.00141 2.11003 R27 2.08719 0.00041 -0.00002 -0.00047 -0.00049 2.08671 R28 2.76742 0.00207 0.00000 0.00088 0.00078 2.76820 R29 2.10693 0.00083 0.00000 0.00078 0.00077 2.10770 R30 2.08914 0.00069 -0.00003 -0.00029 -0.00032 2.08882 R31 2.88859 0.00039 0.00004 -0.00285 -0.00263 2.88597 R32 2.15976 -0.01530 -0.00022 -0.03773 -0.03795 2.12182 A1 1.98282 0.00233 0.00008 -0.00252 -0.00271 1.98011 A2 1.86371 0.00203 -0.00005 0.01994 0.02008 1.88380 A3 1.97006 -0.00296 0.00003 -0.01350 -0.01351 1.95655 A4 1.87283 -0.00289 -0.00009 -0.00047 -0.00078 1.87205 A5 1.92091 0.00143 0.00001 0.00185 0.00206 1.92297 A6 1.84452 -0.00015 0.00001 -0.00410 -0.00405 1.84048 A7 1.93589 0.00133 -0.00047 0.00518 0.00415 1.94004 A8 2.23545 -0.00339 -0.00070 -0.06458 -0.06518 2.17027 A9 1.98250 -0.00258 0.00064 -0.00060 -0.00013 1.98236 A10 1.48049 0.00325 -0.00005 0.01292 0.01285 1.49334 A11 1.87826 0.00210 0.00013 0.02908 0.02888 1.90714 A12 1.86821 0.00193 0.00050 0.03563 0.03501 1.90322 A13 2.22800 -0.00240 0.00009 -0.02027 -0.02006 2.20794 A14 1.65236 -0.00240 0.00003 -0.01111 -0.01099 1.64137 A15 2.39616 0.00466 -0.00013 0.02894 0.02835 2.42451 A16 1.93752 0.00290 -0.00007 0.00192 0.00145 1.93896 A17 1.92255 -0.00239 0.00002 -0.00803 -0.00815 1.91440 A18 1.93375 -0.00068 0.00002 -0.00104 -0.00108 1.93267 A19 1.84768 0.00178 -0.00005 0.03209 0.03205 1.87973 A20 1.98651 -0.00216 0.00009 -0.02359 -0.02326 1.96326 A21 1.83029 0.00040 -0.00002 0.00014 0.00029 1.83059 A22 2.08289 -0.00069 -0.00010 0.00335 0.00308 2.08597 A23 1.84034 0.00082 -0.00001 0.01199 0.01187 1.85220 A24 1.93766 -0.00073 0.00009 -0.01306 -0.01301 1.92465 A25 1.83849 0.00061 0.00000 0.01162 0.01153 1.85001 A26 1.91974 0.00026 0.00007 -0.01063 -0.01064 1.90910 A27 1.82153 -0.00007 -0.00005 -0.00052 -0.00046 1.82107 A28 2.15027 -0.00445 0.00000 -0.01575 -0.01564 2.13463 A29 1.85872 0.00174 -0.00001 0.00376 0.00359 1.86231 A30 1.87613 -0.00038 0.00002 -0.00384 -0.00376 1.87237 A31 1.89125 0.00017 0.00002 -0.00494 -0.00514 1.88612 A32 1.83439 0.00394 -0.00001 0.02324 0.02331 1.85771 A33 1.82946 -0.00061 -0.00003 -0.00048 -0.00049 1.82897 A34 1.96737 0.00268 0.00008 0.00199 0.00192 1.96929 A35 1.87751 -0.00277 -0.00010 -0.00180 -0.00217 1.87534 A36 1.92092 0.00144 0.00001 0.00182 0.00202 1.92293 A37 1.87113 0.00159 -0.00005 0.01794 0.01799 1.88912 A38 1.97775 -0.00329 0.00002 -0.01695 -0.01693 1.96082 A39 1.84123 0.00015 0.00001 -0.00202 -0.00194 1.83929 A40 2.14284 -0.00358 0.00000 -0.01319 -0.01306 2.12978 A41 1.87611 -0.00053 0.00001 -0.00395 -0.00389 1.87222 A42 1.86377 0.00135 -0.00001 0.00272 0.00252 1.86629 A43 1.83336 0.00361 0.00000 0.02245 0.02248 1.85584 A44 1.89474 -0.00004 0.00002 -0.00614 -0.00629 1.88845 A45 1.83032 -0.00046 -0.00003 -0.00003 -0.00002 1.83030 A46 2.08591 -0.00084 -0.00012 0.00097 0.00065 2.08657 A47 1.83576 0.00076 0.00000 0.01254 0.01245 1.84820 A48 1.92093 0.00019 0.00007 -0.01039 -0.01038 1.91055 A49 1.83899 0.00078 0.00000 0.01238 0.01228 1.85127 A50 1.93591 -0.00057 0.00009 -0.01201 -0.01196 1.92395 A51 1.82275 -0.00009 -0.00005 -0.00034 -0.00028 1.82247 A52 1.93848 0.00219 -0.00007 0.00045 0.00009 1.93857 A53 1.84481 0.00209 -0.00005 0.03226 0.03212 1.87693 A54 1.98536 -0.00193 0.00010 -0.02291 -0.02255 1.96281 A55 1.92573 -0.00230 0.00003 -0.00761 -0.00770 1.91803 A56 1.93401 -0.00051 0.00002 -0.00142 -0.00156 1.93244 A57 1.82990 0.00036 -0.00002 0.00089 0.00105 1.83095 A58 2.39977 0.00617 -0.00018 0.02450 0.02367 2.42345 A59 1.66942 -0.00514 0.00006 -0.01459 -0.01433 1.65510 A60 2.21024 -0.00116 0.00012 -0.01207 -0.01184 2.19840 A61 2.21901 -0.00303 -0.00065 -0.05556 -0.05607 2.16294 A62 1.48090 0.00428 -0.00003 0.01280 0.01248 1.49338 A63 1.86657 0.00125 0.00041 0.03068 0.03022 1.89679 A64 1.94521 0.00014 -0.00052 -0.00498 -0.00613 1.93908 A65 1.96735 -0.00171 0.00061 0.00122 0.00194 1.96929 A66 1.92042 0.00096 0.00029 0.02765 0.02772 1.94814 D1 0.64275 0.00201 0.00074 0.03544 0.03619 0.67895 D2 2.39134 0.00584 -0.00074 0.02353 0.02311 2.41444 D3 -1.47541 0.00013 0.00039 -0.00590 -0.00487 -1.48028 D4 2.70384 0.00111 0.00064 0.04650 0.04696 2.75080 D5 -1.83076 0.00495 -0.00084 0.03459 0.03387 -1.79689 D6 0.58567 -0.00077 0.00029 0.00516 0.00590 0.59157 D7 -1.55995 0.00059 0.00064 0.04650 0.04692 -1.51303 D8 0.18863 0.00442 -0.00083 0.03459 0.03383 0.22246 D9 2.60506 -0.00129 0.00029 0.00516 0.00586 2.61092 D10 -0.25145 0.00132 -0.00032 -0.00182 -0.00196 -0.25341 D11 1.94599 -0.00039 -0.00029 -0.01842 -0.01867 1.92732 D12 -2.38410 -0.00046 -0.00032 -0.01895 -0.01927 -2.40337 D13 -2.30726 -0.00065 -0.00025 -0.02471 -0.02475 -2.33201 D14 -0.10982 -0.00236 -0.00022 -0.04131 -0.04146 -0.15128 D15 1.84328 -0.00242 -0.00025 -0.04184 -0.04206 1.80122 D16 1.97697 0.00037 -0.00022 -0.02056 -0.02059 1.95638 D17 -2.10878 -0.00134 -0.00019 -0.03716 -0.03731 -2.14609 D18 -0.15568 -0.00141 -0.00022 -0.03769 -0.03791 -0.19358 D19 -0.78698 -0.00125 -0.00095 -0.04371 -0.04482 -0.83180 D20 2.24768 -0.00197 -0.00112 -0.06068 -0.06155 2.18613 D21 -3.03727 0.00083 0.00019 0.02014 0.01990 -3.01736 D22 -0.00260 0.00011 0.00002 0.00316 0.00318 0.00058 D23 1.39136 -0.00218 -0.00032 -0.02112 -0.02165 1.36971 D24 -1.85716 -0.00290 -0.00049 -0.03810 -0.03838 -1.89554 D25 0.01081 -0.00080 0.00001 -0.01394 -0.01392 -0.00310 D26 -1.96319 -0.00366 0.00127 -0.00514 -0.00376 -1.96695 D27 2.41069 -0.00592 0.00099 -0.03813 -0.03768 2.37301 D28 1.97627 0.00278 -0.00128 -0.01151 -0.01293 1.96334 D29 0.00226 -0.00008 -0.00002 -0.00271 -0.00277 -0.00051 D30 -1.90705 -0.00234 -0.00030 -0.03571 -0.03669 -1.94374 D31 -2.44181 0.00593 -0.00117 0.02262 0.02209 -2.41972 D32 1.86737 0.00307 0.00009 0.03142 0.03225 1.89962 D33 -0.04194 0.00080 -0.00019 -0.00157 -0.00167 -0.04361 D34 0.35983 0.00152 0.00048 0.02097 0.02152 0.38135 D35 2.40064 0.00399 0.00039 0.05668 0.05688 2.45753 D36 -1.86530 0.00266 0.00040 0.05146 0.05178 -1.81352 D37 -2.62429 0.00341 0.00071 0.05120 0.05237 -2.57192 D38 -0.58348 0.00589 0.00063 0.08692 0.08774 -0.49575 D39 1.43376 0.00456 0.00064 0.08169 0.08263 1.51640 D40 -3.04430 0.00174 0.00014 0.02556 0.02622 -3.01808 D41 0.00273 -0.00012 -0.00002 -0.00335 -0.00333 -0.00060 D42 -0.02760 0.00003 -0.00004 -0.00020 -0.00032 -0.02792 D43 3.01943 -0.00183 -0.00020 -0.02911 -0.02987 2.98956 D44 0.13436 0.00018 0.00017 0.00652 0.00661 0.14097 D45 2.19454 0.00120 0.00010 0.03308 0.03315 2.22770 D46 -2.12598 0.00121 0.00008 0.03286 0.03284 -2.09314 D47 -1.95180 0.00040 0.00022 -0.00421 -0.00410 -1.95590 D48 0.10838 0.00142 0.00014 0.02235 0.02245 0.13083 D49 2.07105 0.00144 0.00012 0.02213 0.02213 2.09318 D50 2.33040 -0.00007 0.00022 -0.01200 -0.01170 2.31870 D51 -1.89260 0.00095 0.00014 0.01456 0.01485 -1.87775 D52 0.07006 0.00097 0.00012 0.01434 0.01453 0.08460 D53 -0.17883 -0.00057 -0.00025 -0.01593 -0.01618 -0.19501 D54 -2.36194 0.00053 -0.00026 -0.00274 -0.00300 -2.36494 D55 1.97281 -0.00068 -0.00023 -0.01089 -0.01111 1.96170 D56 -2.23997 -0.00171 -0.00016 -0.04266 -0.04288 -2.28285 D57 1.86010 -0.00060 -0.00018 -0.02947 -0.02970 1.83041 D58 -0.08833 -0.00181 -0.00015 -0.03763 -0.03781 -0.12614 D59 2.08957 -0.00205 -0.00014 -0.04321 -0.04335 2.04622 D60 -0.09355 -0.00094 -0.00015 -0.03002 -0.03016 -0.12371 D61 -2.04198 -0.00215 -0.00012 -0.03818 -0.03827 -2.08026 D62 0.27423 -0.00122 0.00033 0.00397 0.00424 0.27847 D63 2.39961 0.00063 0.00034 0.02185 0.02225 2.42186 D64 -1.92719 0.00048 0.00031 0.02129 0.02162 -1.90557 D65 2.33325 0.00050 0.00027 0.02603 0.02615 2.35940 D66 -1.82456 0.00236 0.00027 0.04392 0.04417 -1.78039 D67 0.13183 0.00221 0.00024 0.04335 0.04354 0.17537 D68 -1.95231 -0.00009 0.00023 0.02360 0.02371 -1.92860 D69 0.17306 0.00177 0.00024 0.04149 0.04172 0.21479 D70 2.12945 0.00162 0.00021 0.04092 0.04109 2.17055 D71 -2.43479 -0.00542 0.00067 -0.01469 -0.01457 -2.44937 D72 -0.68645 -0.00108 -0.00075 -0.03114 -0.03177 -0.71822 D73 1.48303 -0.00101 -0.00024 0.00256 0.00182 1.48484 D74 1.78562 -0.00458 0.00077 -0.02513 -0.02474 1.76088 D75 -2.74922 -0.00024 -0.00065 -0.04158 -0.04193 -2.79115 D76 -0.57974 -0.00016 -0.00015 -0.00788 -0.00835 -0.58809 D77 -0.23858 -0.00394 0.00077 -0.02457 -0.02411 -0.26268 D78 1.50977 0.00040 -0.00065 -0.04102 -0.04130 1.46847 D79 -2.60394 0.00048 -0.00015 -0.00732 -0.00771 -2.61166 D80 0.17440 0.00065 0.00024 0.01505 0.01536 0.18977 D81 2.23350 0.00174 0.00016 0.04158 0.04179 2.27529 D82 -2.09548 0.00210 0.00014 0.04293 0.04306 -2.05242 D83 -1.97068 0.00063 0.00023 0.00918 0.00945 -1.96123 D84 0.08841 0.00173 0.00015 0.03571 0.03587 0.12428 D85 2.04261 0.00209 0.00012 0.03706 0.03715 2.07976 D86 2.36211 -0.00052 0.00026 0.00129 0.00162 2.36373 D87 -1.86199 0.00057 0.00017 0.02782 0.02805 -1.83394 D88 0.09222 0.00094 0.00015 0.02917 0.02932 0.12154 D89 -0.13828 -0.00018 -0.00018 -0.00822 -0.00839 -0.14667 D90 1.95049 -0.00050 -0.00022 0.00235 0.00215 1.95264 D91 -2.33454 0.00023 -0.00022 0.01149 0.01108 -2.32346 D92 -2.19571 -0.00126 -0.00010 -0.03486 -0.03492 -2.23063 D93 -0.10694 -0.00158 -0.00014 -0.02429 -0.02439 -0.13133 D94 1.89122 -0.00085 -0.00014 -0.01515 -0.01546 1.87576 D95 2.12490 -0.00131 -0.00008 -0.03552 -0.03551 2.08939 D96 -2.06951 -0.00163 -0.00012 -0.02495 -0.02498 -2.09449 D97 -0.07136 -0.00089 -0.00012 -0.01582 -0.01604 -0.08740 D98 2.65492 -0.00357 -0.00070 -0.05348 -0.05474 2.60018 D99 -0.36930 -0.00131 -0.00049 -0.01843 -0.01912 -0.38842 D100 0.61510 -0.00606 -0.00061 -0.08883 -0.08969 0.52541 D101 -2.40912 -0.00379 -0.00040 -0.05378 -0.05407 -2.46319 D102 -1.40372 -0.00482 -0.00062 -0.08451 -0.08547 -1.48918 D103 1.85525 -0.00255 -0.00041 -0.04946 -0.04985 1.80540 D104 -0.00262 0.00011 0.00002 0.00320 0.00321 0.00058 D105 -2.23697 0.00155 0.00111 0.05932 0.06010 -2.17687 D106 1.85055 0.00296 0.00043 0.04071 0.04105 1.89160 D107 3.05938 -0.00085 -0.00013 -0.01826 -0.01801 3.04137 D108 0.82504 0.00059 0.00096 0.03786 0.03888 0.86392 D109 -1.37063 0.00200 0.00029 0.01925 0.01983 -1.35079 Item Value Threshold Converged? Maximum Force 0.017624 0.000450 NO RMS Force 0.003549 0.000300 NO Maximum Displacement 0.275108 0.001800 NO RMS Displacement 0.063385 0.001200 NO Predicted change in Energy=-6.957211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121682 -1.057863 -0.119905 2 6 0 -4.273313 -0.255230 -1.051405 3 6 0 -4.159002 1.202793 -0.580298 4 6 0 -5.258773 2.068745 -0.154893 5 6 0 -6.475138 1.240872 0.287398 6 6 0 -6.346230 -0.285410 0.415711 7 1 0 -5.505779 -1.937822 -0.679238 8 1 0 -4.934994 2.687495 0.715289 9 1 0 -6.750598 1.612973 1.303576 10 1 0 -7.242319 -0.746680 -0.048569 11 6 0 -1.858124 -1.057741 -0.088417 12 6 0 -0.618178 -0.290066 0.421450 13 6 0 -0.485835 1.235133 0.274543 14 6 0 -1.704883 2.063379 -0.163554 15 6 0 -2.811010 1.195505 -0.574799 16 6 0 -2.688351 -0.253694 -1.040721 17 1 0 -1.494294 -1.961238 -0.621874 18 1 0 -0.517209 -0.509724 1.507607 19 1 0 -0.200226 1.615981 1.284560 20 1 0 -2.016247 2.688921 0.705782 21 1 0 -1.458662 2.787726 -0.961369 22 1 0 0.384284 1.469221 -0.363764 23 1 0 0.268726 -0.761345 -0.047707 24 1 0 -2.446774 -1.437964 0.763099 25 1 0 -4.538017 -1.474376 0.718441 26 1 0 -6.435980 -0.518995 1.500118 27 1 0 -7.351589 1.483325 -0.339586 28 1 0 -5.509671 2.799758 -0.945482 29 1 0 -2.321556 -0.318061 -2.099983 30 1 0 -4.633535 -0.273966 -2.117966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493868 0.000000 3 C 2.499856 1.536503 0.000000 4 C 3.129808 2.678754 1.462989 0.000000 5 C 2.698504 2.979723 2.473627 1.536404 0.000000 6 C 1.543725 2.539749 2.826791 2.655221 1.537081 7 H 1.111175 2.118630 3.418634 4.048275 3.460945 8 H 3.841889 3.495520 2.117793 1.115752 2.155888 9 H 3.437009 3.895261 3.230108 2.135509 1.116672 10 H 2.144533 3.172097 3.686464 3.445631 2.156804 11 C 3.263710 2.721122 3.262821 4.619929 5.171236 12 C 4.600448 3.940879 3.971091 5.237488 6.055223 13 C 5.186955 4.280690 3.771466 4.864182 5.989320 14 C 4.628021 3.572263 2.633816 3.553905 4.861606 15 C 3.259417 2.114264 1.348023 2.632568 3.764475 16 C 2.723176 1.584999 2.120415 3.575679 4.282217 17 H 3.771737 3.289058 4.136845 5.534450 5.990750 18 H 4.914308 4.552101 4.533731 5.647551 6.328540 19 H 5.774313 5.054523 4.395490 5.278818 6.364712 20 H 4.935978 4.104884 2.907572 3.411650 4.706761 21 H 5.377205 4.146076 3.154214 3.950720 5.396037 22 H 6.063109 5.013960 4.556240 5.678658 6.894043 23 H 5.399040 4.679068 4.873014 6.210809 7.042789 24 H 2.842412 2.833289 3.421994 4.587707 4.861088 25 H 1.103165 2.165350 2.999602 3.719665 3.363155 26 H 2.154584 3.355141 3.532324 3.289570 2.137605 27 H 3.387976 3.606251 3.213915 2.180988 1.104562 28 H 3.964008 3.297386 2.123197 1.105605 2.209580 29 H 3.508379 2.216488 2.828188 4.255286 5.038065 30 H 2.201142 1.125906 2.184129 3.119755 3.387036 6 7 8 9 10 6 C 0.000000 7 H 2.153076 0.000000 8 H 3.304467 4.864572 0.000000 9 H 2.134403 4.253148 2.190228 0.000000 10 H 1.109639 2.198212 4.207230 2.763701 0.000000 11 C 4.581892 3.798552 4.913233 5.745142 5.393320 12 C 5.728057 5.274017 5.252343 6.481225 6.656474 13 C 6.056089 6.014747 4.700917 6.359947 7.048550 14 C 5.233972 5.542774 3.405217 5.273953 6.210704 15 C 3.958788 4.134056 2.898563 4.384395 4.866774 16 C 3.937294 3.302250 4.096531 5.047972 4.686792 17 H 5.237009 4.011962 5.936087 6.641616 5.902848 18 H 5.934647 5.630948 5.510607 6.588065 6.906875 19 H 6.491807 6.680936 4.887764 6.550400 7.546553 20 H 5.261135 5.958344 2.918762 4.891738 6.299541 21 H 5.935389 6.228126 3.860844 5.874914 6.839292 22 H 6.999010 6.811777 5.562667 7.328522 7.948248 23 H 6.648227 5.926874 6.289305 7.532215 7.511059 24 H 4.081032 3.418728 4.817980 5.303134 4.912630 25 H 2.185159 1.762059 4.180762 3.843126 2.903634 26 H 1.112904 2.761872 3.626361 2.164001 1.760810 27 H 2.170171 3.902131 2.898745 1.754417 2.251566 28 H 3.474326 4.745057 1.760971 2.829597 4.047684 29 H 4.746344 3.844660 4.877415 5.910120 5.348450 30 H 3.058263 2.366255 4.109557 4.444034 3.363274 11 12 13 14 15 11 C 0.000000 12 C 1.544913 0.000000 13 C 2.696700 1.537963 0.000000 14 C 3.125783 2.657416 1.537530 0.000000 15 C 2.494329 2.829832 2.475761 1.464871 0.000000 16 C 1.497549 2.534735 2.966075 2.665607 1.527189 17 H 1.110520 2.156136 3.469487 4.056100 3.420670 18 H 2.155380 1.112735 2.136810 3.290016 3.536346 19 H 3.432562 2.133696 1.116580 2.135694 3.232679 20 H 3.833175 3.302999 2.154444 1.115345 2.121751 21 H 3.963487 3.477270 2.210071 1.105356 2.124488 22 H 3.389654 2.171770 1.104238 2.181221 3.213933 23 H 2.147790 1.108518 2.158502 3.447842 3.686714 24 H 1.102795 2.185899 3.351032 3.697092 2.976205 25 H 2.829563 4.105597 4.894759 4.617388 3.432679 26 H 4.875495 5.921381 6.323229 5.640899 4.514997 27 H 6.057909 7.004492 6.897633 5.679150 4.555768 28 H 5.380396 5.944933 5.401430 3.953490 3.161298 29 H 2.192782 3.043009 3.379447 3.130703 2.203777 30 H 3.526511 4.750998 5.020448 4.226099 2.803980 16 17 18 19 20 16 C 0.000000 17 H 2.125302 0.000000 18 H 3.357585 2.756134 0.000000 19 H 3.885020 4.255067 2.160752 0.000000 20 H 3.487259 4.864060 3.622343 2.187262 0.000000 21 H 3.281565 4.761217 4.225559 2.828576 1.760698 22 H 3.587171 3.919659 2.868962 1.755039 2.897265 23 H 3.160394 2.208541 1.760684 2.765236 4.206326 24 H 2.171318 1.760450 2.266967 3.826941 4.149677 25 H 2.829484 3.361209 4.209540 5.356046 4.867497 26 H 4.535523 5.568049 5.918783 6.594635 5.518671 27 H 5.025397 6.800926 7.354802 7.334674 5.568853 28 H 4.158424 6.236590 6.472634 5.879169 3.865614 29 H 1.122817 2.359914 4.038206 4.437983 4.124012 30 H 2.223648 3.865231 5.490400 5.899433 4.858235 21 22 23 24 25 21 H 0.000000 22 H 2.343510 0.000000 23 H 4.051487 2.255808 0.000000 24 H 4.669755 4.211465 2.913616 0.000000 25 H 5.519937 5.836522 4.919367 2.092037 0.000000 26 H 6.462741 7.344594 6.885316 4.159503 2.264075 27 H 6.067509 7.735924 7.949399 5.814384 4.217061 28 H 4.051059 6.070209 6.846702 5.500808 4.688387 29 H 3.418617 3.678371 3.334351 3.076865 3.767396 30 H 4.559769 5.594144 5.343751 3.799651 3.081446 26 27 28 29 30 26 H 0.000000 27 H 2.869170 0.000000 28 H 4.225296 2.343666 0.000000 29 H 5.470794 5.625408 4.606273 0.000000 30 H 4.049614 3.693037 3.404426 2.312469 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637497 -1.523659 -0.088913 2 6 0 0.790020 -0.753259 0.870205 3 6 0 0.676173 0.720212 0.449773 4 6 0 1.776141 1.599813 0.053906 5 6 0 2.991863 0.787127 -0.417369 6 6 0 2.862138 -0.733755 -0.598221 7 1 0 2.021460 -2.422582 0.439499 8 1 0 1.452200 2.248385 -0.794220 9 1 0 3.266962 1.193954 -1.420249 10 1 0 3.758247 -1.211200 -0.150635 11 6 0 -1.626077 -1.520909 -0.118579 12 6 0 -2.865919 -0.735506 -0.600958 13 6 0 -2.997435 0.783775 -0.401417 14 6 0 -1.777746 1.595829 0.064337 15 6 0 -0.671825 0.713754 0.444769 16 6 0 -0.794946 -0.750606 0.860455 17 1 0 -1.990065 -2.442110 0.383574 18 1 0 -2.967576 -0.917492 -1.693994 19 1 0 -3.283397 1.199396 -1.397527 20 1 0 -1.466540 2.250860 -0.783059 21 1 0 -2.023185 2.292320 0.886816 22 1 0 -3.867097 0.996101 0.245070 23 1 0 -3.752803 -1.222280 -0.147859 24 1 0 -1.038070 -1.871790 -0.983036 25 1 0 1.053179 -1.910709 -0.940815 26 1 0 2.951192 -0.929810 -1.690094 27 1 0 3.868768 1.007378 0.217127 28 1 0 2.027821 2.302982 0.869120 29 1 0 -1.161206 -0.851327 1.917066 30 1 0 1.150804 -0.808971 1.935285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8070941 0.6655686 0.5477080 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 415.0523792154 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012243 0.000002 -0.000588 Ang= 1.40 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) = 0.300995171978E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0007 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 -0.007065801 -0.008318757 -0.002113882 2 6 0.002754451 0.018529232 -0.014620548 3 6 0.009734460 -0.000937023 0.001005059 4 6 0.002596667 -0.001031563 0.003924798 5 6 -0.003286946 0.003544624 0.005793517 6 6 -0.002912878 -0.005629698 0.004250145 7 1 0.000645001 -0.003018174 0.002011152 8 1 0.001540495 0.000729722 -0.001806230 9 1 -0.001628183 0.000235638 -0.001715100 10 1 -0.000795297 0.001600773 -0.000424937 11 6 0.007311336 -0.006639739 -0.001904191 12 6 0.001948530 -0.005269197 0.004286625 13 6 0.002978804 0.003536047 0.005747203 14 6 -0.002549052 -0.001661145 0.004704753 15 6 -0.006983776 0.004745651 -0.000164007 16 6 -0.004850995 0.009671454 -0.014092022 17 1 -0.000732075 -0.002632402 0.001841752 18 1 -0.000728717 -0.001389575 -0.000903623 19 1 0.001714786 0.000326748 -0.001769548 20 1 -0.001887198 0.000717166 -0.001861423 21 1 0.002780758 -0.001069498 -0.001727550 22 1 -0.001571368 -0.000843277 -0.003380758 23 1 0.000890941 0.001453155 -0.000747463 24 1 -0.002407288 0.002340314 0.001407722 25 1 0.002169098 0.002075950 0.001624862 26 1 0.000825700 -0.001161774 -0.000955164 27 1 0.001608395 -0.000701516 -0.003402411 28 1 -0.002879963 -0.001010399 -0.001655099 29 1 0.001163534 -0.002543214 0.007914114 30 1 -0.000383417 -0.005649525 0.008732252 ------------------------------------------------------------------- Cartesian Forces: Max 0.018529232 RMS 0.004554697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010849808 RMS 0.001897241 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= -9.10D-03 DEPred=-6.96D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D+00 1.1826D+00 Trust test= 1.31D+00 RLast= 3.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.01323 0.01654 0.02130 0.02160 Eigenvalues --- 0.02161 0.02194 0.02298 0.03122 0.03238 Eigenvalues --- 0.03550 0.03689 0.03745 0.04372 0.04436 Eigenvalues --- 0.04474 0.05110 0.05214 0.05520 0.05990 Eigenvalues --- 0.05998 0.06167 0.06222 0.06372 0.06424 Eigenvalues --- 0.06866 0.06877 0.07099 0.08262 0.08626 Eigenvalues --- 0.08855 0.09308 0.09404 0.09835 0.09897 Eigenvalues --- 0.10085 0.10169 0.10394 0.10516 0.10644 Eigenvalues --- 0.10656 0.10705 0.11485 0.12736 0.12955 Eigenvalues --- 0.13423 0.13440 0.18161 0.19106 0.21434 Eigenvalues --- 0.21900 0.21934 0.22273 0.33151 0.33530 Eigenvalues --- 0.37132 0.37223 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 0.37233 Eigenvalues --- 0.37363 0.37682 0.40570 0.42308 0.42789 Eigenvalues --- 0.43184 0.44083 0.45819 0.46099 0.46362 Eigenvalues --- 0.46459 0.46464 0.50030 0.77381 RFO step: Lambda=-4.74704433D-03 EMin= 1.16135821D-02 Quartic linear search produced a step of 1.09602. Iteration 1 RMS(Cart)= 0.08072183 RMS(Int)= 0.00306788 Iteration 2 RMS(Cart)= 0.00445057 RMS(Int)= 0.00089226 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00089223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82300 0.01085 0.01133 0.02515 0.03633 2.85933 R2 2.91722 0.00191 0.00227 0.00302 0.00579 2.92300 R3 2.09982 0.00115 0.00644 -0.00177 0.00467 2.10449 R4 2.08468 0.00160 -0.00004 0.00569 0.00565 2.09033 R5 2.90357 -0.00096 -0.00784 0.00428 -0.00386 2.89971 R6 2.99521 -0.00017 -0.04012 0.04015 0.00215 2.99736 R7 2.12765 -0.00806 -0.04379 -0.00920 -0.05300 2.07466 R8 2.76465 0.00117 0.00093 0.00176 0.00215 2.76680 R9 2.54739 -0.00276 0.04086 -0.04352 -0.00477 2.54262 R10 2.90338 0.00462 0.02229 -0.00454 0.01737 2.92076 R11 2.10846 -0.00056 0.00117 -0.00508 -0.00391 2.10455 R12 2.08929 0.00117 -0.00014 0.00399 0.00385 2.09314 R13 2.90466 0.00459 0.01868 -0.00282 0.01620 2.92086 R14 2.11020 -0.00108 0.00203 -0.00780 -0.00577 2.10443 R15 2.08732 0.00050 -0.00015 0.00108 0.00093 2.08825 R16 2.09691 0.00015 0.00065 -0.00074 -0.00009 2.09683 R17 2.10308 -0.00075 0.00009 -0.00482 -0.00472 2.09836 R18 2.91946 0.00139 0.00108 0.00207 0.00350 2.92296 R19 2.82996 0.00901 0.01131 0.02194 0.03321 2.86316 R20 2.09858 0.00102 0.00568 -0.00152 0.00416 2.10274 R21 2.08398 0.00157 -0.00051 0.00611 0.00560 2.08958 R22 2.90633 0.00459 0.01533 -0.00093 0.01448 2.92080 R23 2.10277 -0.00067 -0.00008 -0.00424 -0.00431 2.09845 R24 2.09479 0.00041 0.00085 0.00027 0.00112 2.09592 R25 2.90551 0.00427 0.01787 -0.00264 0.01475 2.92026 R26 2.11003 -0.00105 0.00155 -0.00720 -0.00565 2.10438 R27 2.08671 0.00054 -0.00053 0.00166 0.00112 2.08783 R28 2.76820 0.00025 0.00086 -0.00008 0.00043 2.76863 R29 2.10770 -0.00052 0.00085 -0.00474 -0.00390 2.10380 R30 2.08882 0.00117 -0.00035 0.00426 0.00391 2.09273 R31 2.88597 0.00089 -0.00288 0.00910 0.00681 2.89278 R32 2.12182 -0.00694 -0.04159 -0.00673 -0.04832 2.07349 A1 1.98011 0.00034 -0.00297 0.00288 -0.00115 1.97897 A2 1.88380 0.00131 0.02201 0.00990 0.03242 1.91622 A3 1.95655 -0.00154 -0.01481 -0.01629 -0.03142 1.92513 A4 1.87205 -0.00061 -0.00086 0.01358 0.01163 1.88368 A5 1.92297 0.00068 0.00226 -0.00987 -0.00706 1.91591 A6 1.84048 -0.00016 -0.00444 0.00180 -0.00227 1.83820 A7 1.94004 0.00166 0.00455 -0.01344 -0.01148 1.92855 A8 2.17027 -0.00058 -0.07144 -0.01377 -0.08497 2.08530 A9 1.98236 -0.00311 -0.00014 -0.01697 -0.01703 1.96533 A10 1.49334 -0.00071 0.01408 -0.01516 -0.00146 1.49188 A11 1.90714 0.00244 0.03165 0.04423 0.07484 1.98199 A12 1.90322 0.00172 0.03837 0.02484 0.05914 1.96236 A13 2.20794 -0.00354 -0.02198 -0.01599 -0.03730 2.17064 A14 1.64137 0.00147 -0.01205 0.01708 0.00568 1.64705 A15 2.42451 0.00199 0.03107 -0.00058 0.02871 2.45321 A16 1.93896 0.00300 0.00159 0.01023 0.01018 1.94915 A17 1.91440 -0.00117 -0.00893 0.01064 0.00104 1.91544 A18 1.93267 -0.00068 -0.00119 -0.00476 -0.00619 1.92647 A19 1.87973 0.00036 0.03513 0.00269 0.03757 1.91730 A20 1.96326 -0.00238 -0.02549 -0.02476 -0.04931 1.91395 A21 1.83059 0.00073 0.00032 0.00679 0.00778 1.83836 A22 2.08597 0.00077 0.00337 0.00090 0.00351 2.08948 A23 1.85220 0.00015 0.01301 0.00582 0.01842 1.87063 A24 1.92465 -0.00122 -0.01426 -0.01485 -0.02938 1.89527 A25 1.85001 0.00018 0.01264 0.00857 0.02088 1.87089 A26 1.90910 -0.00028 -0.01166 -0.00695 -0.01912 1.88998 A27 1.82107 0.00048 -0.00051 0.00994 0.00991 1.83098 A28 2.13463 -0.00299 -0.01714 -0.00992 -0.02654 2.10809 A29 1.86231 0.00145 0.00393 0.00808 0.01126 1.87357 A30 1.87237 0.00044 -0.00412 0.00752 0.00349 1.87586 A31 1.88612 -0.00015 -0.00563 -0.00738 -0.01376 1.87235 A32 1.85771 0.00177 0.02555 -0.00180 0.02409 1.88180 A33 1.82897 -0.00022 -0.00054 0.00592 0.00550 1.83447 A34 1.96929 0.00065 0.00210 0.00433 0.00588 1.97517 A35 1.87534 -0.00060 -0.00238 0.01278 0.00916 1.88450 A36 1.92293 0.00072 0.00221 -0.00820 -0.00556 1.91737 A37 1.88912 0.00099 0.01972 0.00810 0.02791 1.91704 A38 1.96082 -0.00178 -0.01856 -0.01781 -0.03650 1.92432 A39 1.83929 0.00004 -0.00212 0.00259 0.00088 1.84018 A40 2.12978 -0.00252 -0.01431 -0.00912 -0.02286 2.10692 A41 1.87222 0.00029 -0.00426 0.00672 0.00258 1.87481 A42 1.86629 0.00116 0.00276 0.00608 0.00798 1.87427 A43 1.85584 0.00171 0.02464 0.00100 0.02576 1.88159 A44 1.88845 -0.00021 -0.00689 -0.00772 -0.01521 1.87324 A45 1.83030 -0.00016 -0.00003 0.00523 0.00539 1.83568 A46 2.08657 0.00060 0.00072 0.00067 0.00048 2.08705 A47 1.84820 0.00030 0.01364 0.00950 0.02280 1.87100 A48 1.91055 -0.00032 -0.01138 -0.00792 -0.01979 1.89076 A49 1.85127 0.00018 0.01346 0.00728 0.02033 1.87160 A50 1.92395 -0.00108 -0.01311 -0.01495 -0.02835 1.89560 A51 1.82247 0.00042 -0.00031 0.00892 0.00911 1.83157 A52 1.93857 0.00247 0.00010 0.00964 0.00861 1.94717 A53 1.87693 0.00068 0.03520 0.00569 0.04037 1.91730 A54 1.96281 -0.00213 -0.02472 -0.02341 -0.04721 1.91560 A55 1.91803 -0.00120 -0.00844 0.00829 -0.00082 1.91721 A56 1.93244 -0.00059 -0.00172 -0.00590 -0.00823 1.92421 A57 1.83095 0.00066 0.00115 0.00649 0.00841 1.83935 A58 2.42345 0.00320 0.02595 0.00100 0.02443 2.44788 A59 1.65510 -0.00058 -0.01570 0.01153 -0.00339 1.65171 A60 2.19840 -0.00270 -0.01298 -0.01324 -0.02544 2.17296 A61 2.16294 -0.00049 -0.06145 -0.01764 -0.07864 2.08431 A62 1.49338 -0.00018 0.01368 -0.01346 -0.00084 1.49254 A63 1.89679 0.00164 0.03312 0.03293 0.06318 1.95997 A64 1.93908 0.00102 -0.00672 -0.01264 -0.02187 1.91720 A65 1.96929 -0.00249 0.00212 -0.01084 -0.00764 1.96165 A66 1.94814 0.00149 0.03038 0.02540 0.05489 2.00303 D1 0.67895 0.00167 0.03967 0.02799 0.06746 0.74640 D2 2.41444 0.00170 0.02532 -0.00905 0.01766 2.43210 D3 -1.48028 -0.00051 -0.00534 -0.00736 -0.01017 -1.49045 D4 2.75080 0.00200 0.05147 0.05333 0.10394 2.85474 D5 -1.79689 0.00202 0.03713 0.01629 0.05414 -1.74275 D6 0.59157 -0.00018 0.00647 0.01797 0.02632 0.61789 D7 -1.51303 0.00175 0.05143 0.05248 0.10269 -1.41034 D8 0.22246 0.00177 0.03708 0.01544 0.05290 0.27536 D9 2.61092 -0.00044 0.00642 0.01713 0.02507 2.63600 D10 -0.25341 0.00087 -0.00215 -0.00551 -0.00696 -0.26037 D11 1.92732 -0.00033 -0.02047 -0.01618 -0.03656 1.89076 D12 -2.40337 0.00028 -0.02112 -0.00238 -0.02345 -2.42681 D13 -2.33201 -0.00055 -0.02712 -0.02862 -0.05496 -2.38697 D14 -0.15128 -0.00175 -0.04544 -0.03928 -0.08455 -0.23584 D15 1.80122 -0.00114 -0.04610 -0.02549 -0.07145 1.72977 D16 1.95638 -0.00037 -0.02257 -0.03312 -0.05497 1.90141 D17 -2.14609 -0.00158 -0.04089 -0.04379 -0.08456 -2.23065 D18 -0.19358 -0.00097 -0.04155 -0.03000 -0.07145 -0.26503 D19 -0.83180 -0.00040 -0.04913 -0.02936 -0.07859 -0.91039 D20 2.18613 -0.00060 -0.06746 -0.02536 -0.09221 2.09393 D21 -3.01736 0.00023 0.02181 -0.00565 0.01553 -3.00184 D22 0.00058 0.00003 0.00348 -0.00164 0.00190 0.00248 D23 1.36971 -0.00144 -0.02373 -0.02838 -0.05237 1.31734 D24 -1.89554 -0.00164 -0.04206 -0.02438 -0.06599 -1.96153 D25 -0.00310 -0.00041 -0.01526 0.00324 -0.01194 -0.01505 D26 -1.96695 -0.00144 -0.00412 0.03148 0.02699 -1.93996 D27 2.37301 -0.00303 -0.04130 0.00750 -0.03622 2.33679 D28 1.96334 0.00100 -0.01417 -0.02677 -0.04060 1.92273 D29 -0.00051 -0.00003 -0.00304 0.00146 -0.00167 -0.00218 D30 -1.94374 -0.00162 -0.04021 -0.02251 -0.06487 -2.00861 D31 -2.41972 0.00340 0.02421 0.01581 0.04282 -2.37690 D32 1.89962 0.00238 0.03534 0.04404 0.08175 1.98137 D33 -0.04361 0.00078 -0.00183 0.02007 0.01854 -0.02506 D34 0.38135 0.00053 0.02359 0.01461 0.03877 0.42012 D35 2.45753 0.00211 0.06235 0.03111 0.09315 2.55068 D36 -1.81352 0.00192 0.05676 0.04287 0.09963 -1.71388 D37 -2.57192 0.00126 0.05740 0.00812 0.06691 -2.50500 D38 -0.49575 0.00283 0.09616 0.02461 0.12130 -0.37445 D39 1.51640 0.00264 0.09057 0.03637 0.12778 1.64418 D40 -3.01808 0.00114 0.02873 0.00952 0.03963 -2.97845 D41 -0.00060 -0.00003 -0.00365 0.00170 -0.00197 -0.00257 D42 -0.02792 0.00014 -0.00035 0.01273 0.01231 -0.01561 D43 2.98956 -0.00103 -0.03274 0.00491 -0.02929 2.96027 D44 0.14097 0.00022 0.00724 0.01132 0.01835 0.15932 D45 2.22770 0.00109 0.03634 0.02799 0.06425 2.29195 D46 -2.09314 0.00116 0.03599 0.03565 0.07125 -2.02189 D47 -1.95590 -0.00036 -0.00449 -0.00947 -0.01427 -1.97017 D48 0.13083 0.00052 0.02461 0.00719 0.03163 0.16246 D49 2.09318 0.00058 0.02426 0.01486 0.03862 2.13180 D50 2.31870 -0.00017 -0.01282 -0.00581 -0.01821 2.30049 D51 -1.87775 0.00071 0.01628 0.01085 0.02769 -1.85006 D52 0.08460 0.00077 0.01593 0.01852 0.03469 0.11928 D53 -0.19501 -0.00025 -0.01773 -0.01558 -0.03336 -0.22837 D54 -2.36494 0.00027 -0.00329 -0.01174 -0.01513 -2.38007 D55 1.96170 -0.00025 -0.01217 -0.01434 -0.02641 1.93529 D56 -2.28285 -0.00111 -0.04700 -0.03083 -0.07802 -2.36087 D57 1.83041 -0.00059 -0.03255 -0.02699 -0.05980 1.77061 D58 -0.12614 -0.00111 -0.04144 -0.02959 -0.07108 -0.19722 D59 2.04622 -0.00162 -0.04751 -0.04339 -0.09087 1.95536 D60 -0.12371 -0.00110 -0.03306 -0.03955 -0.07264 -0.19635 D61 -2.08026 -0.00162 -0.04195 -0.04215 -0.08392 -2.16418 D62 0.27847 -0.00080 0.00465 0.00478 0.00916 0.28763 D63 2.42186 -0.00007 0.02439 0.00548 0.03003 2.45189 D64 -1.90557 0.00041 0.02370 0.01730 0.04110 -1.86446 D65 2.35940 0.00041 0.02866 0.02580 0.05398 2.41339 D66 -1.78039 0.00115 0.04841 0.02651 0.07485 -1.70554 D67 0.17537 0.00162 0.04772 0.03833 0.08592 0.26129 D68 -1.92860 0.00050 0.02599 0.03164 0.05715 -1.87145 D69 0.21479 0.00123 0.04573 0.03235 0.07802 0.29281 D70 2.17055 0.00171 0.04504 0.04417 0.08909 2.25964 D71 -2.44937 -0.00140 -0.01597 0.01380 -0.00425 -2.45361 D72 -0.71822 -0.00112 -0.03482 -0.02197 -0.05624 -0.77446 D73 1.48484 -0.00026 0.00199 -0.00662 -0.00641 1.47843 D74 1.76088 -0.00171 -0.02711 -0.01008 -0.03872 1.72216 D75 -2.79115 -0.00143 -0.04596 -0.04585 -0.09071 -2.88186 D76 -0.58809 -0.00057 -0.00915 -0.03050 -0.04089 -0.62898 D77 -0.26268 -0.00135 -0.02642 -0.00815 -0.03566 -0.29835 D78 1.46847 -0.00107 -0.04526 -0.04392 -0.08765 1.38081 D79 -2.61166 -0.00021 -0.00845 -0.02857 -0.03783 -2.64949 D80 0.18977 0.00032 0.01684 0.01374 0.03083 0.22059 D81 2.27529 0.00119 0.04580 0.03149 0.07747 2.35275 D82 -2.05242 0.00167 0.04720 0.04293 0.09006 -1.96236 D83 -1.96123 0.00022 0.01035 0.01030 0.02077 -1.94046 D84 0.12428 0.00109 0.03932 0.02806 0.06741 0.19170 D85 2.07976 0.00157 0.04071 0.03949 0.08001 2.15977 D86 2.36373 -0.00031 0.00177 0.00732 0.00945 2.37318 D87 -1.83394 0.00056 0.03074 0.02507 0.05609 -1.77785 D88 0.12154 0.00104 0.03213 0.03651 0.06869 0.19022 D89 -0.14667 -0.00019 -0.00919 -0.01161 -0.02082 -0.16749 D90 1.95264 0.00022 0.00235 0.00782 0.01028 1.96292 D91 -2.32346 0.00029 0.01214 0.00643 0.01785 -2.30561 D92 -2.23063 -0.00112 -0.03828 -0.03052 -0.06872 -2.29936 D93 -0.13133 -0.00071 -0.02673 -0.01109 -0.03762 -0.16895 D94 1.87576 -0.00064 -0.01694 -0.01247 -0.03005 1.84571 D95 2.08939 -0.00120 -0.03892 -0.03772 -0.07623 2.01316 D96 -2.09449 -0.00078 -0.02737 -0.01829 -0.04513 -2.13962 D97 -0.08740 -0.00072 -0.01758 -0.01967 -0.03756 -0.12496 D98 2.60018 -0.00154 -0.06000 -0.01647 -0.07816 2.52202 D99 -0.38842 -0.00038 -0.02096 -0.00844 -0.03029 -0.41872 D100 0.52541 -0.00316 -0.09830 -0.03487 -0.13385 0.39156 D101 -2.46319 -0.00200 -0.05926 -0.02683 -0.08598 -2.54918 D102 -1.48918 -0.00291 -0.09368 -0.04424 -0.13881 -1.62799 D103 1.80540 -0.00176 -0.05464 -0.03620 -0.09095 1.71445 D104 0.00058 0.00003 0.00351 -0.00166 0.00191 0.00249 D105 -2.17687 0.00046 0.06587 0.02528 0.09008 -2.08679 D106 1.89160 0.00180 0.04499 0.02980 0.07468 1.96628 D107 3.04137 -0.00035 -0.01974 -0.00691 -0.02563 3.01575 D108 0.86392 0.00008 0.04262 0.02003 0.06255 0.92647 D109 -1.35079 0.00142 0.02174 0.02454 0.04715 -1.30365 Item Value Threshold Converged? Maximum Force 0.010850 0.000450 NO RMS Force 0.001897 0.000300 NO Maximum Displacement 0.352741 0.001800 NO RMS Displacement 0.081908 0.001200 NO Predicted change in Energy=-5.873884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.028289 -1.029370 -0.138383 2 6 0 -4.276709 -0.171573 -1.132746 3 6 0 -4.153578 1.267851 -0.615578 4 6 0 -5.280990 2.078785 -0.151897 5 6 0 -6.460350 1.199177 0.321676 6 6 0 -6.268596 -0.327968 0.463467 7 1 0 -5.370659 -1.966984 -0.632222 8 1 0 -4.949598 2.745117 0.676634 9 1 0 -6.779441 1.584670 1.316522 10 1 0 -7.166686 -0.814533 0.030012 11 6 0 -1.953337 -1.025306 -0.110214 12 6 0 -0.697890 -0.330341 0.467159 13 6 0 -0.498122 1.194492 0.312473 14 6 0 -1.678267 2.074675 -0.157207 15 6 0 -2.808097 1.261477 -0.614049 16 6 0 -2.690597 -0.176441 -1.125826 17 1 0 -1.631243 -1.981317 -0.579739 18 1 0 -0.653604 -0.570478 1.550431 19 1 0 -0.168196 1.585406 1.301624 20 1 0 -2.004280 2.743336 0.671049 21 1 0 -1.341460 2.751762 -0.966220 22 1 0 0.359879 1.365893 -0.362145 23 1 0 0.189222 -0.826445 0.023268 24 1 0 -2.633436 -1.315680 0.711888 25 1 0 -4.352591 -1.356779 0.673907 26 1 0 -6.299308 -0.575271 1.545548 27 1 0 -7.324003 1.379925 -0.343593 28 1 0 -5.623092 2.759363 -0.956040 29 1 0 -2.270165 -0.272307 -2.134782 30 1 0 -4.691479 -0.239484 -2.146971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513091 0.000000 3 C 2.504009 1.534460 0.000000 4 C 3.118440 2.652311 1.464128 0.000000 5 C 2.688657 2.960167 2.490855 1.545598 0.000000 6 C 1.546787 2.557336 2.860817 2.673293 1.545654 7 H 1.113649 2.161192 3.456258 4.075168 3.481655 8 H 3.862279 3.497673 2.117965 1.113680 2.190503 9 H 3.466481 3.917522 3.275445 2.155403 1.113618 10 H 2.155749 3.180782 3.719130 3.458357 2.153835 11 C 3.075083 2.678150 3.217922 4.550867 5.044603 12 C 4.428055 3.923372 3.958323 5.214587 5.963769 13 C 5.066679 4.269954 3.772137 4.886045 5.962237 14 C 4.567066 3.570603 2.643526 3.602728 4.885094 15 C 3.225444 2.116483 1.345497 2.645142 3.770732 16 C 2.677187 1.586134 2.118170 3.569974 4.265984 17 H 3.555406 3.252611 4.113460 5.476141 5.852210 18 H 4.711745 4.526086 4.507868 5.597251 6.193531 19 H 5.703610 5.088517 4.433934 5.338240 6.379708 20 H 4.902358 4.112700 2.907223 3.443210 4.728959 21 H 5.345557 4.145998 3.198898 4.078715 5.502021 22 H 5.900822 4.945258 4.521630 5.689624 6.856452 23 H 5.223957 4.659374 4.863550 6.196310 6.957658 24 H 2.557392 2.722499 3.278358 4.390678 4.595872 25 H 1.106155 2.162051 2.931051 3.653351 3.331609 26 H 2.158082 3.380405 3.559736 3.310937 2.161588 27 H 3.334234 3.509403 3.184043 2.167731 1.105056 28 H 3.921332 3.230225 2.121318 1.107640 2.183516 29 H 3.487980 2.245093 2.868329 4.304014 5.075146 30 H 2.184442 1.097861 2.215076 3.114838 3.360486 6 7 8 9 10 6 C 0.000000 7 H 2.166379 0.000000 8 H 3.350977 4.908594 0.000000 9 H 2.155655 4.289116 2.259297 0.000000 10 H 1.109592 2.234370 4.243196 2.749771 0.000000 11 C 4.408724 3.582923 4.879836 5.669112 5.219492 12 C 5.570707 5.071687 5.251604 6.432258 6.501604 13 C 5.969845 5.884640 4.727863 6.373015 6.970345 14 C 5.218146 5.494943 3.441858 5.332350 6.205265 15 C 3.957579 4.121894 2.907418 4.427543 4.870517 16 C 3.918020 3.260739 4.109434 5.077915 4.666743 17 H 5.032582 3.739812 5.910087 6.543394 5.689842 18 H 5.724372 5.381897 5.496568 6.498096 6.692643 19 H 6.448130 6.589753 4.959571 6.611262 7.507034 20 H 5.259314 5.934487 2.945324 4.955936 6.302364 21 H 5.983762 6.213900 3.964552 6.012043 6.902478 22 H 6.891116 6.634763 5.583177 7.337280 7.845841 23 H 6.491969 5.713385 6.292092 7.486538 7.355921 24 H 3.775139 3.118207 4.675032 5.095780 4.611557 25 H 2.184905 1.764876 4.145115 3.867127 2.937305 26 H 1.110406 2.746259 3.688049 2.224483 1.762509 27 H 2.163823 3.885956 2.922741 1.759106 2.231586 28 H 3.458798 4.744147 1.766189 2.807417 4.015932 29 H 4.768799 3.839620 4.918157 5.974399 5.381103 30 H 3.051149 2.395830 4.116700 4.436543 3.346130 11 12 13 14 15 11 C 0.000000 12 C 1.546765 0.000000 13 C 2.687716 1.545623 0.000000 14 C 3.112516 2.671157 1.545337 0.000000 15 C 2.492757 2.855848 2.489761 1.465097 0.000000 16 C 1.515121 2.555810 2.958903 2.651520 1.530793 17 H 1.112724 2.166302 3.487945 4.078212 3.449909 18 H 2.157294 1.110453 2.161442 3.311012 3.561302 19 H 3.463500 2.155689 1.113591 2.155896 3.277775 20 H 3.849107 3.346000 2.189978 1.113283 2.119789 21 H 3.920890 3.459496 2.184346 1.107424 2.120377 22 H 3.336506 2.164216 1.104832 2.167583 3.179690 23 H 2.155904 1.109111 2.154128 3.454937 3.708034 24 H 1.105759 2.185663 3.319647 3.627972 2.903507 25 H 2.545808 3.801731 4.636437 4.429180 3.301447 26 H 4.672423 5.709535 6.189207 5.592460 4.497339 27 H 5.889283 6.891132 6.859844 5.691375 4.525548 28 H 5.339123 5.985764 5.506656 4.082716 3.206995 29 H 2.183178 3.040644 3.358674 3.125615 2.225869 30 H 3.501902 4.773959 5.068470 4.288816 2.854796 16 17 18 19 20 16 C 0.000000 17 H 2.162873 0.000000 18 H 3.386290 2.735666 0.000000 19 H 3.919071 4.289702 2.223817 0.000000 20 H 3.496410 4.901629 3.684970 2.260449 0.000000 21 H 3.228005 4.757665 4.224211 2.807143 1.766367 22 H 3.502486 3.900734 2.904243 1.759311 2.924737 23 H 3.168009 2.238624 1.762981 2.752992 4.239624 24 H 2.162943 1.765152 2.275569 3.852466 4.107690 25 H 2.719275 3.060623 3.881890 5.153604 4.724988 26 H 4.507560 5.318330 5.645708 6.505271 5.497741 27 H 4.950011 6.615227 7.203168 7.345375 5.584608 28 H 4.152986 6.208905 6.485834 6.019228 3.967805 29 H 1.097245 2.397310 4.035217 4.436018 4.127649 30 H 2.247274 3.854250 5.484959 5.973535 4.905048 21 22 23 24 25 21 H 0.000000 22 H 2.275982 0.000000 23 H 4.015675 2.232491 0.000000 24 H 4.585775 4.159846 2.946345 0.000000 25 H 5.351358 5.540191 4.618728 1.720066 0.000000 26 H 6.477529 7.193899 6.669441 3.831685 2.271611 27 H 6.169313 7.683918 7.839082 5.511964 4.165830 28 H 4.281651 6.171743 6.899279 5.322217 4.605813 29 H 3.372391 3.569744 3.318560 3.053543 3.660781 30 H 4.643744 5.592769 5.373612 3.683315 3.052956 26 27 28 29 30 26 H 0.000000 27 H 2.905451 0.000000 28 H 4.223150 2.273992 0.000000 29 H 5.465401 5.610660 4.671463 0.000000 30 H 4.041356 3.578385 3.358467 2.421567 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545922 -1.506621 -0.053101 2 6 0 0.794427 -0.668829 0.958237 3 6 0 0.670320 0.780379 0.469403 4 6 0 1.797092 1.600801 0.021116 5 6 0 2.976645 0.731225 -0.470174 6 6 0 2.785573 -0.792948 -0.641731 7 1 0 1.889008 -2.453548 0.422120 8 1 0 1.464947 2.283055 -0.794048 9 1 0 3.295036 1.136276 -1.457445 10 1 0 3.684126 -1.287451 -0.218334 11 6 0 -1.529046 -1.503558 -0.079641 12 6 0 -2.785131 -0.798059 -0.642671 13 6 0 -2.985574 0.723353 -0.458070 14 6 0 -1.805624 1.594771 0.028154 15 6 0 -0.675159 0.773357 0.468425 16 6 0 -0.791686 -0.674361 0.952019 17 1 0 -1.850426 -2.468737 0.371244 18 1 0 -2.829853 -1.016971 -1.730414 19 1 0 -3.316200 1.133385 -1.439215 20 1 0 -1.480366 2.279678 -0.787020 21 1 0 -2.142352 2.255724 0.850433 22 1 0 -3.843315 0.881085 0.220204 23 1 0 -3.671771 -1.303203 -0.208130 24 1 0 -0.849224 -1.777443 -0.907610 25 1 0 0.869970 -1.818410 -0.871304 26 1 0 2.815854 -1.019010 -1.728460 27 1 0 3.840549 0.899354 0.198072 28 1 0 2.139269 2.265682 0.838254 29 1 0 -1.211554 -0.790167 1.959118 30 1 0 1.209750 -0.756368 1.970730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7774185 0.6780080 0.5618661 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 416.1271496302 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.013213 0.000041 -0.000541 Ang= 1.52 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) = 0.238771493707E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 -0.008516361 -0.002527611 -0.003180319 2 6 0.001459081 0.004865959 0.001162369 3 6 0.002192509 -0.002469189 -0.000055681 4 6 0.000098601 -0.000897681 0.002963175 5 6 0.000822700 0.000751491 0.003564893 6 6 0.000831319 -0.000690312 0.000258852 7 1 0.002070885 0.001626444 0.001188312 8 1 -0.000863147 -0.000922112 -0.000684785 9 1 0.000031820 -0.000728555 -0.001726771 10 1 -0.000082076 0.000669728 0.000031024 11 6 0.008227756 -0.002293054 -0.003556484 12 6 -0.000977438 -0.000813440 0.000437111 13 6 -0.000835265 0.000810696 0.003665260 14 6 -0.000281084 -0.001490440 0.002923516 15 6 -0.002049258 0.000628996 -0.000685453 16 6 -0.001662217 0.002233197 0.001271273 17 1 -0.001941486 0.001397889 0.001064424 18 1 -0.000610011 0.000363469 -0.000864212 19 1 -0.000042318 -0.000683300 -0.001760187 20 1 0.000711246 -0.000885166 -0.000670090 21 1 0.000756581 0.000618060 -0.001151426 22 1 -0.000273872 -0.000365708 -0.002075331 23 1 0.000224910 0.000595414 -0.000060552 24 1 -0.001611784 0.000928075 0.002454342 25 1 0.001519086 0.000969920 0.002411275 26 1 0.000730248 0.000429869 -0.000866440 27 1 0.000351961 -0.000334452 -0.002068669 28 1 -0.000607609 0.000517681 -0.001177400 29 1 0.001560164 -0.000573469 -0.001365160 30 1 -0.001234939 -0.001732396 -0.001446866 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516361 RMS 0.001978080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002572353 RMS 0.000791168 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= -6.22D-03 DEPred=-5.87D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 5.0454D+00 2.0582D+00 Trust test= 1.06D+00 RLast= 6.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01335 0.01388 0.01654 0.02059 0.02162 Eigenvalues --- 0.02166 0.02200 0.02319 0.02790 0.03212 Eigenvalues --- 0.03594 0.03710 0.03810 0.04458 0.04510 Eigenvalues --- 0.04566 0.05183 0.05213 0.05875 0.06003 Eigenvalues --- 0.06006 0.06141 0.06298 0.06359 0.06606 Eigenvalues --- 0.06858 0.06868 0.06985 0.07981 0.08459 Eigenvalues --- 0.08615 0.09330 0.09376 0.09960 0.09965 Eigenvalues --- 0.10093 0.10166 0.10299 0.10335 0.10433 Eigenvalues --- 0.10478 0.10661 0.11550 0.12676 0.12923 Eigenvalues --- 0.13341 0.13353 0.17519 0.18485 0.21095 Eigenvalues --- 0.21832 0.21891 0.22074 0.33075 0.33578 Eigenvalues --- 0.37060 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37249 Eigenvalues --- 0.37550 0.37724 0.40566 0.42222 0.42586 Eigenvalues --- 0.42996 0.43947 0.45882 0.46051 0.46362 Eigenvalues --- 0.46460 0.46466 0.50908 0.77112 RFO step: Lambda=-1.39703481D-03 EMin= 1.33483176D-02 Quartic linear search produced a step of 0.09755. Iteration 1 RMS(Cart)= 0.04106397 RMS(Int)= 0.00060504 Iteration 2 RMS(Cart)= 0.00092926 RMS(Int)= 0.00015283 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85933 0.00227 0.00354 0.00942 0.01303 2.87236 R2 2.92300 -0.00218 0.00056 -0.00493 -0.00436 2.91864 R3 2.10449 -0.00253 0.00046 -0.00710 -0.00664 2.09785 R4 2.09033 0.00241 0.00055 0.00804 0.00859 2.09892 R5 2.89971 -0.00156 -0.00038 -0.00999 -0.01026 2.88945 R6 2.99736 0.00170 0.00021 -0.00028 0.00033 2.99769 R7 2.07466 0.00191 -0.00517 0.00614 0.00097 2.07562 R8 2.76680 0.00064 0.00021 0.00195 0.00216 2.76896 R9 2.54262 -0.00051 -0.00047 0.00879 0.00792 2.55054 R10 2.92076 -0.00146 0.00169 0.00182 0.00338 2.92414 R11 2.10455 -0.00132 -0.00038 -0.00396 -0.00434 2.10021 R12 2.09314 0.00136 0.00038 0.00483 0.00520 2.09834 R13 2.92086 -0.00166 0.00158 0.00121 0.00270 2.92356 R14 2.10443 -0.00180 -0.00056 -0.00587 -0.00643 2.09800 R15 2.08825 0.00092 0.00009 0.00314 0.00323 2.09149 R16 2.09683 -0.00024 -0.00001 -0.00067 -0.00068 2.09614 R17 2.09836 -0.00096 -0.00046 -0.00320 -0.00366 2.09470 R18 2.92296 -0.00211 0.00034 -0.00513 -0.00479 2.91817 R19 2.86316 0.00187 0.00324 0.00693 0.01024 2.87340 R20 2.10274 -0.00221 0.00041 -0.00619 -0.00578 2.09696 R21 2.08958 0.00257 0.00055 0.00853 0.00907 2.09866 R22 2.92080 -0.00139 0.00141 0.00131 0.00262 2.92342 R23 2.09845 -0.00095 -0.00042 -0.00316 -0.00358 2.09487 R24 2.09592 -0.00006 0.00011 -0.00003 0.00008 2.09600 R25 2.92026 -0.00122 0.00144 0.00184 0.00317 2.92343 R26 2.10438 -0.00182 -0.00055 -0.00595 -0.00650 2.09788 R27 2.08783 0.00100 0.00011 0.00338 0.00349 2.09132 R28 2.76863 0.00024 0.00004 0.00076 0.00083 2.76946 R29 2.10380 -0.00124 -0.00038 -0.00372 -0.00410 2.09970 R30 2.09273 0.00145 0.00038 0.00513 0.00551 2.09824 R31 2.89278 -0.00062 0.00066 -0.00416 -0.00338 2.88940 R32 2.07349 0.00190 -0.00471 0.00740 0.00268 2.07618 A1 1.97897 0.00056 -0.00011 -0.00162 -0.00163 1.97733 A2 1.91622 -0.00046 0.00316 0.00264 0.00571 1.92193 A3 1.92513 -0.00036 -0.00306 -0.00796 -0.01123 1.91390 A4 1.88368 0.00050 0.00113 0.01365 0.01457 1.89825 A5 1.91591 -0.00052 -0.00069 -0.00820 -0.00900 1.90692 A6 1.83820 0.00028 -0.00022 0.00230 0.00222 1.84042 A7 1.92855 -0.00015 -0.00112 0.01715 0.01565 1.94420 A8 2.08530 0.00141 -0.00829 0.03314 0.02442 2.10972 A9 1.96533 -0.00130 -0.00166 -0.03457 -0.03610 1.92923 A10 1.49188 -0.00032 -0.00014 0.00134 0.00109 1.49297 A11 1.98199 0.00102 0.00730 0.01530 0.02263 2.00461 A12 1.96236 -0.00023 0.00577 -0.01835 -0.01282 1.94954 A13 2.17064 -0.00122 -0.00364 -0.01232 -0.01582 2.15482 A14 1.64705 0.00068 0.00055 0.00097 0.00162 1.64867 A15 2.45321 0.00060 0.00280 0.01413 0.01655 2.46977 A16 1.94915 0.00095 0.00099 0.00830 0.00921 1.95836 A17 1.91544 0.00027 0.00010 0.00616 0.00607 1.92152 A18 1.92647 -0.00050 -0.00060 -0.00871 -0.00941 1.91706 A19 1.91730 -0.00041 0.00366 0.00475 0.00822 1.92552 A20 1.91395 -0.00070 -0.00481 -0.01388 -0.01861 1.89533 A21 1.83836 0.00033 0.00076 0.00305 0.00394 1.84230 A22 2.08948 0.00038 0.00034 0.00452 0.00469 2.09417 A23 1.87063 0.00011 0.00180 0.00507 0.00683 1.87746 A24 1.89527 -0.00054 -0.00287 -0.01173 -0.01465 1.88062 A25 1.87089 -0.00007 0.00204 0.00236 0.00429 1.87519 A26 1.88998 -0.00026 -0.00187 -0.00710 -0.00901 1.88097 A27 1.83098 0.00043 0.00097 0.00816 0.00921 1.84019 A28 2.10809 -0.00034 -0.00259 -0.00599 -0.00848 2.09961 A29 1.87357 0.00026 0.00110 0.00413 0.00515 1.87872 A30 1.87586 0.00013 0.00034 -0.00063 -0.00033 1.87553 A31 1.87235 -0.00019 -0.00134 -0.00183 -0.00325 1.86911 A32 1.88180 0.00001 0.00235 0.00067 0.00302 1.88482 A33 1.83447 0.00020 0.00054 0.00525 0.00580 1.84027 A34 1.97517 0.00049 0.00057 -0.00089 -0.00018 1.97499 A35 1.88450 0.00048 0.00089 0.01343 0.01413 1.89863 A36 1.91737 -0.00044 -0.00054 -0.00775 -0.00844 1.90893 A37 1.91704 -0.00042 0.00272 0.00247 0.00503 1.92207 A38 1.92432 -0.00036 -0.00356 -0.00852 -0.01221 1.91210 A39 1.84018 0.00023 0.00009 0.00197 0.00219 1.84236 A40 2.10692 -0.00040 -0.00223 -0.00573 -0.00788 2.09904 A41 1.87481 0.00018 0.00025 -0.00015 0.00008 1.87489 A42 1.87427 0.00028 0.00078 0.00385 0.00453 1.87880 A43 1.88159 0.00005 0.00251 0.00127 0.00376 1.88535 A44 1.87324 -0.00019 -0.00148 -0.00249 -0.00401 1.86923 A45 1.83568 0.00015 0.00053 0.00470 0.00524 1.84092 A46 2.08705 0.00053 0.00005 0.00606 0.00591 2.09296 A47 1.87100 -0.00008 0.00222 0.00286 0.00495 1.87595 A48 1.89076 -0.00034 -0.00193 -0.00820 -0.01015 1.88061 A49 1.87160 0.00004 0.00198 0.00496 0.00688 1.87848 A50 1.89560 -0.00056 -0.00277 -0.01229 -0.01510 1.88050 A51 1.83157 0.00043 0.00089 0.00769 0.00867 1.84024 A52 1.94717 0.00089 0.00084 0.00908 0.00987 1.95704 A53 1.91730 -0.00032 0.00394 0.00554 0.00926 1.92656 A54 1.91560 -0.00076 -0.00461 -0.01501 -0.01952 1.89608 A55 1.91721 0.00017 -0.00008 0.00462 0.00435 1.92157 A56 1.92421 -0.00035 -0.00080 -0.00744 -0.00838 1.91584 A57 1.83935 0.00031 0.00082 0.00281 0.00377 1.84312 A58 2.44788 0.00125 0.00238 0.01817 0.02017 2.46805 A59 1.65171 0.00014 -0.00033 -0.00373 -0.00388 1.64783 A60 2.17296 -0.00136 -0.00248 -0.01282 -0.01517 2.15779 A61 2.08431 0.00145 -0.00767 0.03182 0.02380 2.10811 A62 1.49254 -0.00050 -0.00008 0.00143 0.00118 1.49371 A63 1.95997 -0.00008 0.00616 -0.01183 -0.00576 1.95421 A64 1.91720 0.00007 -0.00213 0.02086 0.01833 1.93553 A65 1.96165 -0.00129 -0.00075 -0.02992 -0.03036 1.93129 A66 2.00303 0.00070 0.00535 -0.00174 0.00354 2.00657 D1 0.74640 0.00014 0.00658 -0.00180 0.00455 0.75096 D2 2.43210 0.00027 0.00172 0.02498 0.02706 2.45916 D3 -1.49045 -0.00006 -0.00099 -0.00879 -0.00947 -1.49991 D4 2.85474 0.00083 0.01014 0.01651 0.02636 2.88110 D5 -1.74275 0.00096 0.00528 0.04328 0.04887 -1.69388 D6 0.61789 0.00062 0.00257 0.00952 0.01234 0.63022 D7 -1.41034 0.00069 0.01002 0.01624 0.02586 -1.38448 D8 0.27536 0.00082 0.00516 0.04301 0.04836 0.32372 D9 2.63600 0.00049 0.00245 0.00925 0.01184 2.64783 D10 -0.26037 0.00012 -0.00068 0.00392 0.00329 -0.25708 D11 1.89076 -0.00017 -0.00357 0.00058 -0.00298 1.88778 D12 -2.42681 0.00024 -0.00229 0.00827 0.00598 -2.42083 D13 -2.38697 -0.00001 -0.00536 -0.00807 -0.01341 -2.40037 D14 -0.23584 -0.00030 -0.00825 -0.01140 -0.01968 -0.25552 D15 1.72977 0.00011 -0.00697 -0.00372 -0.01072 1.71905 D16 1.90141 -0.00035 -0.00536 -0.01392 -0.01917 1.88224 D17 -2.23065 -0.00064 -0.00825 -0.01726 -0.02544 -2.25609 D18 -0.26503 -0.00022 -0.00697 -0.00957 -0.01648 -0.28151 D19 -0.91039 0.00099 -0.00767 0.01911 0.01150 -0.89889 D20 2.09393 0.00140 -0.00900 0.03637 0.02724 2.12116 D21 -3.00184 -0.00038 0.00151 -0.01913 -0.01741 -3.01925 D22 0.00248 0.00003 0.00019 -0.00187 -0.00168 0.00081 D23 1.31734 -0.00008 -0.00511 -0.00109 -0.00602 1.31132 D24 -1.96153 0.00033 -0.00644 0.01618 0.00972 -1.95181 D25 -0.01505 0.00013 -0.00117 0.00554 0.00436 -0.01069 D26 -1.93996 0.00015 0.00263 -0.02335 -0.02100 -1.96096 D27 2.33679 -0.00039 -0.00353 -0.02082 -0.02473 2.31206 D28 1.92273 -0.00004 -0.00396 0.03052 0.02683 1.94956 D29 -0.00218 -0.00002 -0.00016 0.00163 0.00147 -0.00071 D30 -2.00861 -0.00057 -0.00633 0.00416 -0.00226 -2.01087 D31 -2.37690 0.00091 0.00418 0.04596 0.05054 -2.32636 D32 1.98137 0.00093 0.00797 0.01707 0.02518 2.00655 D33 -0.02506 0.00038 0.00181 0.01960 0.02146 -0.00361 D34 0.42012 -0.00033 0.00378 -0.02097 -0.01706 0.40306 D35 2.55068 -0.00001 0.00909 -0.00508 0.00412 2.55480 D36 -1.71388 0.00026 0.00972 -0.00281 0.00698 -1.70691 D37 -2.50500 -0.00083 0.00653 -0.04469 -0.03808 -2.54309 D38 -0.37445 -0.00051 0.01183 -0.02880 -0.01690 -0.39135 D39 1.64418 -0.00024 0.01247 -0.02653 -0.01405 1.63013 D40 -2.97845 -0.00007 0.00387 -0.00810 -0.00438 -2.98283 D41 -0.00257 -0.00003 -0.00019 0.00194 0.00173 -0.00084 D42 -0.01561 0.00018 0.00120 0.00985 0.01115 -0.00446 D43 2.96027 0.00022 -0.00286 0.01989 0.01726 2.97753 D44 0.15932 0.00023 0.00179 0.00812 0.00998 0.16930 D45 2.29195 0.00050 0.00627 0.01902 0.02536 2.31731 D46 -2.02189 0.00080 0.00695 0.02538 0.03234 -1.98956 D47 -1.97017 -0.00048 -0.00139 -0.00860 -0.01002 -1.98019 D48 0.16246 -0.00020 0.00309 0.00230 0.00536 0.16782 D49 2.13180 0.00009 0.00377 0.00866 0.01234 2.14414 D50 2.30049 -0.00025 -0.00178 -0.00706 -0.00874 2.29175 D51 -1.85006 0.00002 0.00270 0.00383 0.00663 -1.84343 D52 0.11928 0.00032 0.00338 0.01020 0.01361 0.13289 D53 -0.22837 -0.00001 -0.00325 -0.00040 -0.00363 -0.23199 D54 -2.38007 0.00006 -0.00148 0.00009 -0.00140 -2.38148 D55 1.93529 -0.00008 -0.00258 -0.00539 -0.00795 1.92734 D56 -2.36087 -0.00037 -0.00761 -0.01263 -0.02023 -2.38110 D57 1.77061 -0.00030 -0.00583 -0.01214 -0.01801 1.75260 D58 -0.19722 -0.00044 -0.00693 -0.01763 -0.02455 -0.22177 D59 1.95536 -0.00071 -0.00886 -0.01984 -0.02866 1.92669 D60 -0.19635 -0.00064 -0.00709 -0.01935 -0.02644 -0.22279 D61 -2.16418 -0.00078 -0.00819 -0.02483 -0.03298 -2.19716 D62 0.28763 -0.00013 0.00089 -0.00583 -0.00491 0.28272 D63 2.45189 -0.00021 0.00293 -0.00866 -0.00570 2.44619 D64 -1.86446 0.00019 0.00401 -0.00151 0.00253 -1.86194 D65 2.41339 0.00000 0.00527 0.00618 0.01149 2.42488 D66 -1.70554 -0.00008 0.00730 0.00335 0.01070 -1.69484 D67 0.26129 0.00032 0.00838 0.01050 0.01892 0.28022 D68 -1.87145 0.00031 0.00558 0.01178 0.01731 -1.85414 D69 0.29281 0.00023 0.00761 0.00895 0.01652 0.30933 D70 2.25964 0.00063 0.00869 0.01610 0.02475 2.28438 D71 -2.45361 -0.00018 -0.00041 -0.02077 -0.02161 -2.47522 D72 -0.77446 -0.00013 -0.00549 0.00714 0.00195 -0.77250 D73 1.47843 -0.00015 -0.00063 -0.00193 -0.00269 1.47574 D74 1.72216 -0.00083 -0.00378 -0.03911 -0.04329 1.67888 D75 -2.88186 -0.00078 -0.00885 -0.01120 -0.01973 -2.90159 D76 -0.62898 -0.00080 -0.00399 -0.02027 -0.02437 -0.65335 D77 -0.29835 -0.00066 -0.00348 -0.03801 -0.04177 -0.34012 D78 1.38081 -0.00061 -0.00855 -0.01009 -0.01822 1.36260 D79 -2.64949 -0.00064 -0.00369 -0.01917 -0.02286 -2.67234 D80 0.22059 0.00001 0.00301 -0.00141 0.00157 0.22217 D81 2.35275 0.00039 0.00756 0.01217 0.01970 2.37245 D82 -1.96236 0.00069 0.00879 0.01856 0.02727 -1.93509 D83 -1.94046 0.00003 0.00203 0.00211 0.00415 -1.93631 D84 0.19170 0.00041 0.00658 0.01569 0.02228 0.21397 D85 2.15977 0.00071 0.00780 0.02208 0.02985 2.18962 D86 2.37318 -0.00008 0.00092 -0.00272 -0.00174 2.37144 D87 -1.77785 0.00030 0.00547 0.01087 0.01638 -1.76146 D88 0.19022 0.00060 0.00670 0.01725 0.02396 0.21418 D89 -0.16749 -0.00015 -0.00203 -0.00687 -0.00903 -0.17652 D90 1.96292 0.00045 0.00100 0.00894 0.00995 1.97286 D91 -2.30561 0.00021 0.00174 0.00691 0.00852 -2.29709 D92 -2.29936 -0.00047 -0.00670 -0.01942 -0.02622 -2.32558 D93 -0.16895 0.00013 -0.00367 -0.00361 -0.00725 -0.17619 D94 1.84571 -0.00011 -0.00293 -0.00564 -0.00868 1.83704 D95 2.01316 -0.00072 -0.00744 -0.02490 -0.03237 1.98079 D96 -2.13962 -0.00012 -0.00440 -0.00909 -0.01339 -2.15301 D97 -0.12496 -0.00036 -0.00366 -0.01112 -0.01482 -0.13978 D98 2.52202 0.00066 -0.00762 0.03988 0.03217 2.55419 D99 -0.41872 0.00041 -0.00296 0.02593 0.02279 -0.39593 D100 0.39156 0.00034 -0.01306 0.02354 0.01043 0.40199 D101 -2.54918 0.00010 -0.00839 0.00959 0.00105 -2.54813 D102 -1.62799 0.00007 -0.01354 0.02175 0.00820 -1.61980 D103 1.71445 -0.00018 -0.00887 0.00780 -0.00118 1.71327 D104 0.00249 0.00003 0.00019 -0.00188 -0.00168 0.00081 D105 -2.08679 -0.00135 0.00879 -0.03886 -0.03007 -2.11686 D106 1.96628 -0.00022 0.00729 -0.01448 -0.00713 1.95915 D107 3.01575 0.00037 -0.00250 0.00982 0.00731 3.02306 D108 0.92647 -0.00100 0.00610 -0.02716 -0.02108 0.90539 D109 -1.30365 0.00013 0.00460 -0.00278 0.00187 -1.30178 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.164619 0.001800 NO RMS Displacement 0.040607 0.001200 NO Predicted change in Energy=-7.933570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061823 -1.028059 -0.120190 2 6 0 -4.277321 -0.157313 -1.088035 3 6 0 -4.155843 1.277748 -0.574447 4 6 0 -5.301522 2.077768 -0.133528 5 6 0 -6.498595 1.197050 0.297465 6 6 0 -6.319567 -0.332515 0.445242 7 1 0 -5.368982 -1.971458 -0.618236 8 1 0 -4.999558 2.751909 0.696847 9 1 0 -6.866553 1.584560 1.270615 10 1 0 -7.205882 -0.810897 -0.019505 11 6 0 -1.917193 -1.026978 -0.102624 12 6 0 -0.646981 -0.339038 0.443215 13 6 0 -0.462588 1.189615 0.293387 14 6 0 -1.659497 2.073273 -0.130652 15 6 0 -2.806158 1.274659 -0.572442 16 6 0 -2.691019 -0.161446 -1.084505 17 1 0 -1.626630 -1.983773 -0.583743 18 1 0 -0.570496 -0.589790 1.520330 19 1 0 -0.085802 1.576758 1.263224 20 1 0 -1.959759 2.744019 0.702723 21 1 0 -1.331275 2.745217 -0.951393 22 1 0 0.356602 1.361294 -0.430622 23 1 0 0.229147 -0.821722 -0.035990 24 1 0 -2.577089 -1.308205 0.745193 25 1 0 -4.405176 -1.337519 0.720470 26 1 0 -6.381088 -0.581846 1.523552 27 1 0 -7.322588 1.372951 -0.420191 28 1 0 -5.632275 2.747253 -0.955332 29 1 0 -2.278021 -0.260817 -2.097729 30 1 0 -4.681428 -0.251046 -2.105057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519989 0.000000 3 C 2.518709 1.529029 0.000000 4 C 3.115091 2.637358 1.465272 0.000000 5 C 2.681391 2.947536 2.501046 1.547386 0.000000 6 C 1.544478 2.559767 2.883473 2.679712 1.547081 7 H 1.110135 2.168769 3.468569 4.078692 3.486256 8 H 3.867762 3.488696 2.121602 1.111382 2.196407 9 H 3.466578 3.911710 3.293378 2.159675 1.110216 10 H 2.157379 3.185185 3.738066 3.461788 2.152342 11 C 3.144679 2.701398 3.247450 4.592830 5.108387 12 C 4.503666 3.944251 3.995215 5.276204 6.051628 13 C 5.122703 4.274895 3.794869 4.938254 6.036013 14 C 4.603714 3.570027 2.657358 3.642028 4.936387 15 C 3.255006 2.116766 1.349689 2.657907 3.794318 16 C 2.702154 1.586311 2.115928 3.568356 4.272352 17 H 3.595667 3.258286 4.127290 5.495784 5.884743 18 H 4.801604 4.553147 4.553075 5.677474 6.311145 19 H 5.784436 5.109232 4.475676 5.422699 6.496213 20 H 4.952632 4.122576 2.933240 3.508645 4.812316 21 H 5.370801 4.137939 3.205267 4.108193 5.536937 22 H 5.929984 4.920529 4.515509 5.711039 6.895710 23 H 5.295661 4.675092 4.891405 6.245386 7.032009 24 H 2.645992 2.752466 3.304704 4.433903 4.674931 25 H 1.110703 2.163313 2.928925 3.632758 3.314420 26 H 2.154403 3.380304 3.579303 3.314351 2.163693 27 H 3.311480 3.472949 3.171929 2.159549 1.106768 28 H 3.908434 3.207805 2.117633 1.110392 2.173279 29 H 3.499839 2.242185 2.865970 4.297514 5.067107 30 H 2.165213 1.098372 2.226257 3.113650 3.342333 6 7 8 9 10 6 C 0.000000 7 H 2.172725 0.000000 8 H 3.364432 4.916921 0.000000 9 H 2.157687 4.296015 2.275431 0.000000 10 H 1.109231 2.253793 4.251425 2.741855 0.000000 11 C 4.490360 3.615625 4.941671 5.762125 5.293754 12 C 5.672590 5.107716 5.344456 6.562614 6.592112 13 C 6.053440 5.907295 4.815354 6.490125 7.040736 14 C 5.275957 5.509797 3.507322 5.414409 6.252453 15 C 3.995338 4.136114 2.933320 4.469867 4.900291 16 C 3.941542 3.265737 4.121918 5.101982 4.684016 17 H 5.080267 3.742531 5.953422 6.605183 5.729053 18 H 5.854384 5.432120 5.609069 6.665620 6.815300 19 H 6.570711 6.636394 5.083971 6.780760 7.618519 20 H 5.342218 5.966864 3.039815 5.073804 6.378154 21 H 6.025453 6.217805 4.021572 6.076492 6.930034 22 H 6.943152 6.627575 5.647429 7.424152 7.878997 23 H 6.584570 5.744558 6.375519 7.605680 7.435055 24 H 3.879186 3.177028 4.728131 5.200352 4.717818 25 H 2.179605 1.767183 4.132465 3.859998 2.944291 26 H 1.108469 2.746387 3.702160 2.234494 1.764589 27 H 2.159546 3.878256 2.923314 1.763965 2.223367 28 H 3.452384 4.738058 1.769195 2.798239 4.001555 29 H 4.775556 3.830043 4.928787 5.983794 5.376376 30 H 3.032188 2.375539 4.119419 4.420338 3.322022 11 12 13 14 15 11 C 0.000000 12 C 1.544228 0.000000 13 C 2.680669 1.547007 0.000000 14 C 3.111069 2.678387 1.547013 0.000000 15 C 2.511677 2.880560 2.499843 1.465536 0.000000 16 C 1.520540 2.558038 2.947856 2.639667 1.529007 17 H 1.109666 2.172443 3.492097 4.082400 3.465370 18 H 2.153765 1.108558 2.164097 3.317162 3.585254 19 H 3.463955 2.158151 1.110150 2.160078 3.295645 20 H 3.856270 3.360948 2.196644 1.111112 2.121664 21 H 3.910648 3.453378 2.173474 1.110340 2.116938 22 H 3.313846 2.159144 1.106678 2.159063 3.167124 23 H 2.157161 1.109153 2.152316 3.457880 3.727690 24 H 1.110561 2.180778 3.303687 3.611575 2.908577 25 H 2.638935 3.898443 4.702425 4.460567 3.324447 26 H 4.771682 5.840040 6.299208 5.663874 4.540917 27 H 5.922736 6.945509 6.899449 5.713569 4.520064 28 H 5.364118 6.027793 5.541768 4.113066 3.209684 29 H 2.167405 3.020399 3.334214 3.114473 2.227805 30 H 3.500400 4.772650 5.062276 4.293343 2.862397 16 17 18 19 20 16 C 0.000000 17 H 2.169000 0.000000 18 H 3.386038 2.736006 0.000000 19 H 3.914121 4.296839 2.234941 0.000000 20 H 3.488646 4.911007 3.703081 2.277800 0.000000 21 H 3.211746 4.752446 4.220245 2.796610 1.769490 22 H 3.469048 3.891803 2.910748 1.763877 2.926077 23 H 3.172178 2.257056 1.765036 2.745880 4.248707 24 H 2.162367 1.768003 2.267900 3.846801 4.099198 25 H 2.753074 3.136707 3.987936 5.238758 4.758081 26 H 4.538206 5.386183 5.810598 6.660178 5.593147 27 H 4.924136 6.613492 7.294430 7.432799 5.648071 28 H 4.138623 6.210143 6.548768 6.087316 4.029458 29 H 1.098665 2.384333 4.014251 4.413447 4.119814 30 H 2.238589 3.827339 5.491623 5.983808 4.925599 21 22 23 24 25 21 H 0.000000 22 H 2.243964 0.000000 23 H 3.999491 2.222057 0.000000 24 H 4.567350 4.137066 2.953282 0.000000 25 H 5.377056 5.593133 4.723899 1.828489 0.000000 26 H 6.534165 7.279496 6.795949 3.950171 2.262789 27 H 6.169370 7.679206 7.873556 5.573731 4.142348 28 H 4.301003 6.169510 6.923802 5.354689 4.582516 29 H 3.353603 3.514503 3.294127 3.044450 3.691385 30 H 4.640265 5.548434 5.359146 3.697263 3.039793 26 27 28 29 30 26 H 0.000000 27 H 2.913038 0.000000 28 H 4.217640 2.243266 0.000000 29 H 5.481961 5.561563 4.648072 0.000000 30 H 4.020582 3.528720 3.348996 2.403437 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577837 -1.508353 -0.059777 2 6 0 0.794084 -0.654551 0.923647 3 6 0 0.673077 0.789446 0.435630 4 6 0 1.818963 1.596640 0.008541 5 6 0 3.015476 0.723162 -0.438444 6 6 0 2.835694 -0.803461 -0.613253 7 1 0 1.884744 -2.460574 0.421350 8 1 0 1.517007 2.285535 -0.809638 9 1 0 3.383259 1.127700 -1.404706 10 1 0 3.721958 -1.290409 -0.157390 11 6 0 -1.566799 -1.505541 -0.076154 12 6 0 -2.836893 -0.807457 -0.609239 13 6 0 -3.020531 0.718383 -0.432260 14 6 0 -1.823064 1.593842 0.006936 15 6 0 -0.676609 0.787002 0.434071 16 6 0 -0.792221 -0.657905 0.920632 17 1 0 -1.857625 -2.470585 0.388031 18 1 0 -2.913883 -1.039035 -1.690602 19 1 0 -3.397492 1.122832 -1.394941 20 1 0 -1.522798 2.279124 -0.814525 21 1 0 -2.150681 2.251275 0.839585 22 1 0 -3.839381 0.877567 0.294982 23 1 0 -3.713068 -1.298166 -0.138343 24 1 0 -0.907339 -1.771989 -0.929070 25 1 0 0.920743 -1.802562 -0.905548 26 1 0 2.896710 -1.033660 -1.695837 27 1 0 3.839810 0.885938 0.281913 28 1 0 2.150321 2.251299 0.841965 29 1 0 -1.204896 -0.775040 1.932088 30 1 0 1.198517 -0.766486 1.938697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8055317 0.6642765 0.5498533 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 415.0619166162 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002266 0.000038 0.000413 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) = 0.232941443647E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.000062540 0.000655997 0.000152191 2 6 -0.000195135 -0.002608311 0.000747240 3 6 0.004937558 -0.001637838 0.001201356 4 6 -0.000108650 -0.000440715 0.001342075 5 6 0.001390526 -0.000236034 0.000977842 6 6 0.001330803 0.001005980 -0.000956752 7 1 0.001334251 0.001458609 0.000604686 8 1 -0.000797836 -0.001048902 -0.000044598 9 1 0.000016307 -0.000298265 -0.000867720 10 1 -0.000068661 0.000244260 0.000223904 11 6 -0.000232356 0.000618614 -0.000312723 12 6 -0.001270988 0.000803723 -0.000814641 13 6 -0.001315084 -0.000228409 0.001063125 14 6 -0.000100513 -0.000779358 0.001104951 15 6 -0.005509747 -0.001012648 0.000795089 16 6 0.000897447 -0.002460688 0.001331265 17 1 -0.001255582 0.001269450 0.000604933 18 1 -0.000225295 0.000325601 -0.000096579 19 1 -0.000066843 -0.000283808 -0.000859840 20 1 0.000790347 -0.000997815 0.000023481 21 1 -0.000263788 0.001046407 -0.000327982 22 1 0.000090845 -0.000179470 -0.000941478 23 1 0.000106657 0.000218257 0.000215359 24 1 -0.000312532 0.000836534 0.000339968 25 1 0.000407694 0.000953129 0.000254689 26 1 0.000308484 0.000321015 -0.000061474 27 1 -0.000005943 -0.000204529 -0.000933227 28 1 0.000353017 0.000960054 -0.000383264 29 1 0.000833716 0.000790222 -0.002029830 30 1 -0.001131238 0.000908940 -0.002352045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509747 RMS 0.001186720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005018105 RMS 0.000787185 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 9 10 DE= -5.83D-04 DEPred=-7.93D-04 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D+00 6.8664D-01 Trust test= 7.35D-01 RLast= 2.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00941 0.01344 0.01623 0.02095 0.02162 Eigenvalues --- 0.02163 0.02200 0.02420 0.03202 0.03531 Eigenvalues --- 0.03705 0.03827 0.04085 0.04511 0.04528 Eigenvalues --- 0.04937 0.05156 0.05277 0.05756 0.06012 Eigenvalues --- 0.06023 0.06136 0.06300 0.06363 0.06499 Eigenvalues --- 0.06860 0.06869 0.07174 0.07931 0.08452 Eigenvalues --- 0.08621 0.09306 0.09350 0.10018 0.10042 Eigenvalues --- 0.10147 0.10302 0.10312 0.10354 0.10391 Eigenvalues --- 0.10488 0.10657 0.11449 0.12698 0.13164 Eigenvalues --- 0.13329 0.13339 0.17993 0.18764 0.21217 Eigenvalues --- 0.21851 0.21901 0.22923 0.33285 0.33488 Eigenvalues --- 0.35550 0.37167 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37252 Eigenvalues --- 0.37371 0.37667 0.40358 0.42239 0.42562 Eigenvalues --- 0.43034 0.43829 0.46010 0.46116 0.46333 Eigenvalues --- 0.46458 0.46464 0.50735 0.79285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.78331856D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83188 0.16812 Iteration 1 RMS(Cart)= 0.02465924 RMS(Int)= 0.00032746 Iteration 2 RMS(Cart)= 0.00045383 RMS(Int)= 0.00009239 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87236 -0.00304 -0.00219 0.00381 0.00161 2.87397 R2 2.91864 -0.00144 0.00073 -0.00603 -0.00528 2.91336 R3 2.09785 -0.00188 0.00112 -0.00930 -0.00819 2.08967 R4 2.09892 0.00017 -0.00144 0.00705 0.00560 2.10453 R5 2.88945 -0.00064 0.00173 -0.00295 -0.00121 2.88823 R6 2.99769 -0.00282 -0.00006 0.00057 0.00077 2.99847 R7 2.07562 0.00252 -0.00016 0.00033 0.00017 2.07579 R8 2.76896 -0.00056 -0.00036 0.00178 0.00139 2.77036 R9 2.55054 -0.00502 -0.00133 -0.00913 -0.01072 2.53982 R10 2.92414 -0.00208 -0.00057 -0.00419 -0.00478 2.91936 R11 2.10021 -0.00089 0.00073 -0.00543 -0.00470 2.09551 R12 2.09834 0.00076 -0.00087 0.00529 0.00441 2.10275 R13 2.92356 -0.00174 -0.00045 -0.00463 -0.00507 2.91849 R14 2.09800 -0.00087 0.00108 -0.00631 -0.00523 2.09278 R15 2.09149 0.00058 -0.00054 0.00385 0.00331 2.09480 R16 2.09614 -0.00014 0.00011 -0.00062 -0.00051 2.09564 R17 2.09470 -0.00015 0.00062 -0.00275 -0.00213 2.09257 R18 2.91817 -0.00139 0.00081 -0.00632 -0.00549 2.91268 R19 2.87340 -0.00293 -0.00172 0.00294 0.00123 2.87463 R20 2.09696 -0.00169 0.00097 -0.00825 -0.00728 2.08969 R21 2.09866 0.00023 -0.00153 0.00749 0.00597 2.10462 R22 2.92342 -0.00159 -0.00044 -0.00412 -0.00456 2.91886 R23 2.09487 -0.00018 0.00060 -0.00279 -0.00219 2.09268 R24 2.09600 -0.00010 -0.00001 0.00001 -0.00001 2.09599 R25 2.92343 -0.00182 -0.00053 -0.00353 -0.00410 2.91933 R26 2.09788 -0.00087 0.00109 -0.00639 -0.00530 2.09258 R27 2.09132 0.00066 -0.00059 0.00420 0.00361 2.09493 R28 2.76946 -0.00067 -0.00014 0.00088 0.00072 2.77018 R29 2.09970 -0.00080 0.00069 -0.00507 -0.00438 2.09532 R30 2.09824 0.00080 -0.00093 0.00555 0.00463 2.10287 R31 2.88940 -0.00043 0.00057 -0.00003 0.00054 2.88994 R32 2.07618 0.00211 -0.00045 -0.00049 -0.00094 2.07524 A1 1.97733 -0.00022 0.00027 0.00192 0.00197 1.97931 A2 1.92193 -0.00053 -0.00096 -0.00082 -0.00175 1.92018 A3 1.91390 -0.00005 0.00189 -0.01128 -0.00934 1.90456 A4 1.89825 0.00056 -0.00245 0.01179 0.00938 1.90763 A5 1.90692 0.00012 0.00151 -0.00600 -0.00440 1.90251 A6 1.84042 0.00016 -0.00037 0.00472 0.00430 1.84472 A7 1.94420 -0.00073 -0.00263 -0.02178 -0.02479 1.91941 A8 2.10972 -0.00096 -0.00411 -0.01588 -0.02015 2.08957 A9 1.92923 0.00110 0.00607 0.00576 0.01206 1.94129 A10 1.49297 -0.00024 -0.00018 -0.00175 -0.00205 1.49092 A11 2.00461 0.00015 -0.00380 0.02434 0.02055 2.02517 A12 1.94954 0.00029 0.00216 0.00922 0.01131 1.96085 A13 2.15482 0.00034 0.00266 -0.00561 -0.00306 2.15176 A14 1.64867 0.00029 -0.00027 0.00290 0.00275 1.65142 A15 2.46977 -0.00064 -0.00278 0.00432 0.00150 2.47127 A16 1.95836 -0.00061 -0.00155 0.00066 -0.00110 1.95726 A17 1.92152 0.00083 -0.00102 0.01164 0.01071 1.93223 A18 1.91706 -0.00029 0.00158 -0.00958 -0.00794 1.90912 A19 1.92552 -0.00068 -0.00138 0.00017 -0.00119 1.92432 A20 1.89533 0.00084 0.00313 -0.00577 -0.00257 1.89276 A21 1.84230 -0.00007 -0.00066 0.00263 0.00194 1.84424 A22 2.09417 -0.00030 -0.00079 -0.00537 -0.00636 2.08780 A23 1.87746 -0.00006 -0.00115 0.00574 0.00465 1.88211 A24 1.88062 0.00023 0.00246 -0.00619 -0.00367 1.87695 A25 1.87519 -0.00004 -0.00072 0.00247 0.00184 1.87702 A26 1.88097 0.00012 0.00151 -0.00201 -0.00048 1.88049 A27 1.84019 0.00009 -0.00155 0.00715 0.00557 1.84576 A28 2.09961 0.00060 0.00143 -0.00621 -0.00495 2.09466 A29 1.87872 -0.00029 -0.00087 0.00437 0.00354 1.88226 A30 1.87553 0.00015 0.00006 0.00050 0.00061 1.87614 A31 1.86911 0.00001 0.00055 -0.00078 -0.00018 1.86893 A32 1.88482 -0.00065 -0.00051 -0.00076 -0.00123 1.88359 A33 1.84027 0.00015 -0.00098 0.00425 0.00325 1.84352 A34 1.97499 -0.00028 0.00003 0.00214 0.00202 1.97700 A35 1.89863 0.00054 -0.00237 0.01169 0.00932 1.90794 A36 1.90893 0.00007 0.00142 -0.00596 -0.00446 1.90448 A37 1.92207 -0.00044 -0.00085 -0.00043 -0.00125 1.92082 A38 1.91210 0.00005 0.00205 -0.01116 -0.00908 1.90302 A39 1.84236 0.00009 -0.00037 0.00394 0.00354 1.84590 A40 2.09904 0.00043 0.00132 -0.00664 -0.00543 2.09361 A41 1.87489 0.00021 -0.00001 0.00112 0.00115 1.87604 A42 1.87880 -0.00021 -0.00076 0.00446 0.00372 1.88252 A43 1.88535 -0.00059 -0.00063 0.00000 -0.00059 1.88476 A44 1.86923 0.00003 0.00067 -0.00122 -0.00051 1.86872 A45 1.84092 0.00011 -0.00088 0.00357 0.00267 1.84359 A46 2.09296 -0.00018 -0.00099 -0.00373 -0.00490 2.08806 A47 1.87595 -0.00006 -0.00083 0.00282 0.00206 1.87801 A48 1.88061 0.00008 0.00171 -0.00296 -0.00123 1.87938 A49 1.87848 -0.00010 -0.00116 0.00564 0.00454 1.88302 A50 1.88050 0.00019 0.00254 -0.00688 -0.00429 1.87620 A51 1.84024 0.00010 -0.00146 0.00662 0.00513 1.84538 A52 1.95704 -0.00046 -0.00166 0.00207 0.00024 1.95728 A53 1.92656 -0.00070 -0.00156 0.00057 -0.00099 1.92557 A54 1.89608 0.00072 0.00328 -0.00710 -0.00375 1.89233 A55 1.92157 0.00076 -0.00073 0.01010 0.00944 1.93101 A56 1.91584 -0.00022 0.00141 -0.00810 -0.00664 1.90920 A57 1.84312 -0.00007 -0.00063 0.00210 0.00144 1.84456 A58 2.46805 -0.00050 -0.00339 0.00626 0.00282 2.47086 A59 1.64783 0.00050 0.00065 0.00055 0.00126 1.64909 A60 2.15779 -0.00001 0.00255 -0.00643 -0.00388 2.15390 A61 2.10811 -0.00077 -0.00400 -0.01606 -0.02018 2.08794 A62 1.49371 -0.00055 -0.00020 -0.00169 -0.00196 1.49176 A63 1.95421 0.00023 0.00097 0.01136 0.01227 1.96648 A64 1.93553 -0.00041 -0.00308 -0.01677 -0.02018 1.91536 A65 1.93129 0.00092 0.00510 0.00719 0.01245 1.94374 A66 2.00657 0.00022 -0.00060 0.01424 0.01367 2.02025 D1 0.75096 0.00079 -0.00077 0.03993 0.03898 0.78994 D2 2.45916 -0.00045 -0.00455 0.01581 0.01153 2.47070 D3 -1.49991 0.00028 0.00159 0.02010 0.02175 -1.47816 D4 2.88110 0.00097 -0.00443 0.05594 0.05126 2.93236 D5 -1.69388 -0.00027 -0.00822 0.03182 0.02381 -1.67007 D6 0.63022 0.00046 -0.00207 0.03611 0.03403 0.66426 D7 -1.38448 0.00082 -0.00435 0.05466 0.05010 -1.33438 D8 0.32372 -0.00042 -0.00813 0.03053 0.02266 0.34638 D9 2.64783 0.00031 -0.00199 0.03483 0.03288 2.68071 D10 -0.25708 -0.00052 -0.00055 -0.01592 -0.01647 -0.27354 D11 1.88778 -0.00032 0.00050 -0.01775 -0.01727 1.87051 D12 -2.42083 -0.00021 -0.00101 -0.01052 -0.01152 -2.43236 D13 -2.40037 -0.00010 0.00225 -0.02478 -0.02251 -2.42288 D14 -0.25552 0.00010 0.00331 -0.02662 -0.02331 -0.27883 D15 1.71905 0.00021 0.00180 -0.01939 -0.01756 1.70149 D16 1.88224 -0.00065 0.00322 -0.03354 -0.03032 1.85192 D17 -2.25609 -0.00045 0.00428 -0.03537 -0.03113 -2.28722 D18 -0.28151 -0.00034 0.00277 -0.02815 -0.02538 -0.30689 D19 -0.89889 -0.00108 -0.00193 -0.03290 -0.03462 -0.93351 D20 2.12116 -0.00118 -0.00458 -0.02256 -0.02691 2.09425 D21 -3.01925 0.00017 0.00293 -0.01173 -0.00881 -3.02806 D22 0.00081 0.00007 0.00028 -0.00139 -0.00111 -0.00030 D23 1.31132 -0.00006 0.00101 -0.02359 -0.02266 1.28866 D24 -1.95181 -0.00016 -0.00163 -0.01326 -0.01496 -1.96677 D25 -0.01069 0.00017 -0.00073 0.00727 0.00655 -0.00414 D26 -1.96096 0.00110 0.00353 0.03048 0.03404 -1.92693 D27 2.31206 0.00106 0.00416 0.01456 0.01865 2.33071 D28 1.94956 -0.00099 -0.00451 -0.02198 -0.02651 1.92306 D29 -0.00071 -0.00006 -0.00025 0.00123 0.00098 0.00027 D30 -2.01087 -0.00010 0.00038 -0.01469 -0.01441 -2.02528 D31 -2.32636 -0.00090 -0.00850 0.00454 -0.00387 -2.33023 D32 2.00655 0.00004 -0.00423 0.02775 0.02362 2.03017 D33 -0.00361 0.00000 -0.00361 0.01183 0.00823 0.00462 D34 0.40306 0.00019 0.00287 0.00209 0.00504 0.40810 D35 2.55480 -0.00050 -0.00069 0.01126 0.01057 2.56537 D36 -1.70691 -0.00027 -0.00117 0.01560 0.01444 -1.69246 D37 -2.54309 0.00019 0.00640 -0.01364 -0.00713 -2.55022 D38 -0.39135 -0.00050 0.00284 -0.00447 -0.00160 -0.39295 D39 1.63013 -0.00027 0.00236 -0.00013 0.00228 1.63240 D40 -2.98283 0.00002 0.00074 -0.00075 0.00001 -2.98282 D41 -0.00084 -0.00007 -0.00029 0.00144 0.00115 0.00032 D42 -0.00446 0.00006 -0.00187 0.01168 0.00979 0.00533 D43 2.97753 -0.00003 -0.00290 0.01388 0.01093 2.98846 D44 0.16930 0.00050 -0.00168 0.02959 0.02788 0.19718 D45 2.31731 0.00017 -0.00426 0.03408 0.02975 2.34706 D46 -1.98956 0.00035 -0.00544 0.04213 0.03666 -1.95290 D47 -1.98019 0.00035 0.00168 0.01395 0.01568 -1.96451 D48 0.16782 0.00001 -0.00090 0.01844 0.01755 0.18538 D49 2.14414 0.00019 -0.00207 0.02650 0.02446 2.16860 D50 2.29175 0.00033 0.00147 0.01399 0.01546 2.30721 D51 -1.84343 -0.00001 -0.00112 0.01848 0.01733 -1.82609 D52 0.13289 0.00017 -0.00229 0.02653 0.02424 0.15713 D53 -0.23199 -0.00055 0.00061 -0.02312 -0.02255 -0.25455 D54 -2.38148 -0.00060 0.00024 -0.02380 -0.02358 -2.40505 D55 1.92734 -0.00048 0.00134 -0.02796 -0.02665 1.90068 D56 -2.38110 -0.00020 0.00340 -0.02919 -0.02580 -2.40691 D57 1.75260 -0.00026 0.00303 -0.02988 -0.02683 1.72577 D58 -0.22177 -0.00013 0.00413 -0.03404 -0.02990 -0.25167 D59 1.92669 -0.00035 0.00482 -0.03767 -0.03290 1.89380 D60 -0.22279 -0.00040 0.00444 -0.03836 -0.03392 -0.25671 D61 -2.19716 -0.00027 0.00555 -0.04252 -0.03699 -2.23416 D62 0.28272 0.00049 0.00083 0.01505 0.01586 0.29858 D63 2.44619 0.00019 0.00096 0.01095 0.01191 2.45810 D64 -1.86194 0.00031 -0.00042 0.01774 0.01733 -1.84461 D65 2.42488 0.00013 -0.00193 0.02445 0.02248 2.44736 D66 -1.69484 -0.00017 -0.00180 0.02035 0.01853 -1.67630 D67 0.28022 -0.00005 -0.00318 0.02714 0.02396 0.30417 D68 -1.85414 0.00056 -0.00291 0.03229 0.02936 -1.82478 D69 0.30933 0.00027 -0.00278 0.02820 0.02541 0.33474 D70 2.28438 0.00039 -0.00416 0.03498 0.03084 2.31522 D71 -2.47522 0.00044 0.00363 -0.01352 -0.01014 -2.48536 D72 -0.77250 -0.00088 -0.00033 -0.03403 -0.03424 -0.80674 D73 1.47574 -0.00017 0.00045 -0.02263 -0.02227 1.45347 D74 1.67888 0.00026 0.00728 -0.02981 -0.02271 1.65616 D75 -2.90159 -0.00106 0.00332 -0.05032 -0.04681 -2.94840 D76 -0.65335 -0.00035 0.00410 -0.03893 -0.03485 -0.68819 D77 -0.34012 0.00038 0.00702 -0.02788 -0.02106 -0.36118 D78 1.36260 -0.00094 0.00306 -0.04839 -0.04516 1.31743 D79 -2.67234 -0.00024 0.00384 -0.03699 -0.03320 -2.70554 D80 0.22217 0.00050 -0.00026 0.01970 0.01948 0.24164 D81 2.37245 0.00018 -0.00331 0.02718 0.02388 2.39633 D82 -1.93509 0.00031 -0.00459 0.03476 0.03021 -1.90487 D83 -1.93631 0.00042 -0.00070 0.02331 0.02263 -1.91368 D84 0.21397 0.00010 -0.00375 0.03079 0.02703 0.24101 D85 2.18962 0.00023 -0.00502 0.03837 0.03337 2.22299 D86 2.37144 0.00056 0.00029 0.01978 0.02009 2.39152 D87 -1.76146 0.00024 -0.00275 0.02727 0.02449 -1.73698 D88 0.21418 0.00036 -0.00403 0.03485 0.03082 0.24500 D89 -0.17652 -0.00044 0.00152 -0.02872 -0.02717 -0.20369 D90 1.97286 -0.00030 -0.00167 -0.01380 -0.01551 1.95735 D91 -2.29709 -0.00036 -0.00143 -0.01502 -0.01646 -2.31355 D92 -2.32558 -0.00014 0.00441 -0.03484 -0.03037 -2.35595 D93 -0.17619 0.00000 0.00122 -0.01991 -0.01871 -0.19490 D94 1.83704 -0.00006 0.00146 -0.02113 -0.01965 1.81738 D95 1.98079 -0.00029 0.00544 -0.04190 -0.03642 1.94437 D96 -2.15301 -0.00015 0.00225 -0.02697 -0.02476 -2.17777 D97 -0.13978 -0.00021 0.00249 -0.02819 -0.02570 -0.16548 D98 2.55419 -0.00020 -0.00541 0.00874 0.00323 2.55742 D99 -0.39593 -0.00010 -0.00383 0.00526 0.00135 -0.39458 D100 0.40199 0.00048 -0.00175 -0.00079 -0.00258 0.39942 D101 -2.54813 0.00058 -0.00018 -0.00427 -0.00446 -2.55258 D102 -1.61980 0.00025 -0.00138 -0.00445 -0.00587 -1.62567 D103 1.71327 0.00036 0.00020 -0.00794 -0.00776 1.70551 D104 0.00081 0.00007 0.00028 -0.00139 -0.00111 -0.00030 D105 -2.11686 0.00118 0.00506 0.01901 0.02390 -2.09296 D106 1.95915 0.00008 0.00120 0.01191 0.01314 1.97229 D107 3.02306 -0.00008 -0.00123 0.00170 0.00046 3.02352 D108 0.90539 0.00104 0.00354 0.02210 0.02548 0.93087 D109 -1.30178 -0.00006 -0.00031 0.01501 0.01472 -1.28707 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.116540 0.001800 NO RMS Displacement 0.024849 0.001200 NO Predicted change in Energy=-5.457039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.034365 -1.013047 -0.113832 2 6 0 -4.277648 -0.146130 -1.108214 3 6 0 -4.153924 1.279027 -0.570081 4 6 0 -5.302627 2.073207 -0.124050 5 6 0 -6.498590 1.186565 0.288405 6 6 0 -6.299926 -0.336498 0.449576 7 1 0 -5.312538 -1.974222 -0.584536 8 1 0 -5.015351 2.743299 0.711473 9 1 0 -6.894075 1.574967 1.247144 10 1 0 -7.181401 -0.830169 -0.007689 11 6 0 -1.941532 -1.015162 -0.105374 12 6 0 -0.664840 -0.347455 0.442264 13 6 0 -0.465109 1.176503 0.289214 14 6 0 -1.661479 2.067149 -0.113260 15 6 0 -2.809911 1.277546 -0.567729 16 6 0 -2.690932 -0.148818 -1.106307 17 1 0 -1.678157 -1.985360 -0.566000 18 1 0 -0.595661 -0.594970 1.519430 19 1 0 -0.063114 1.559443 1.247324 20 1 0 -1.950253 2.727948 0.728990 21 1 0 -1.334121 2.747416 -0.930801 22 1 0 0.336881 1.337492 -0.459028 23 1 0 0.207569 -0.839610 -0.034074 24 1 0 -2.619483 -1.257765 0.744269 25 1 0 -4.357217 -1.275848 0.730361 26 1 0 -6.351770 -0.574472 1.529798 27 1 0 -7.304517 1.345248 -0.455986 28 1 0 -5.629997 2.744626 -0.948785 29 1 0 -2.266600 -0.244225 -2.114680 30 1 0 -4.694273 -0.245031 -2.119777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520842 0.000000 3 C 2.497387 1.528387 0.000000 4 C 3.097908 2.635264 1.466009 0.000000 5 C 2.672834 2.942652 2.498600 1.544856 0.000000 6 C 1.541684 2.559796 2.873141 2.670268 1.544398 7 H 1.105803 2.164984 3.453437 4.073553 3.487022 8 H 3.845988 3.493461 2.128035 1.108896 2.191439 9 H 3.465342 3.918619 3.301259 2.158964 1.107450 10 H 2.157423 3.179755 3.732372 3.460191 2.149679 11 C 3.092846 2.686698 3.220859 4.564574 5.076361 12 C 4.454774 3.936611 3.980452 5.262071 6.034032 13 C 5.082782 4.270553 3.788965 4.937251 6.033489 14 C 4.567709 3.568316 2.653696 3.641169 4.932991 15 C 3.225063 2.115001 1.344016 2.653971 3.787822 16 C 2.687671 1.586720 2.113439 3.566956 4.269277 17 H 3.523348 3.230189 4.097031 5.459311 5.833326 18 H 4.748098 4.545658 4.532015 5.654709 6.287596 19 H 5.760537 5.120532 4.485123 5.440324 6.517202 20 H 4.921091 4.129457 2.939919 3.520621 4.822587 21 H 5.338570 4.131397 3.199621 4.105416 5.531226 22 H 5.873200 4.890446 4.492559 5.697152 6.877870 23 H 5.245409 4.663890 4.878376 6.233367 7.012985 24 H 2.574467 2.723406 3.243045 4.364472 4.607606 25 H 1.113668 2.159387 2.873998 3.583293 3.293066 26 H 2.151610 3.382982 3.560263 3.293345 2.159599 27 H 3.291232 3.436792 3.153353 2.155845 1.108519 28 H 3.895129 3.195425 2.114283 1.112728 2.170863 29 H 3.500715 2.250980 2.875426 4.307036 5.072644 30 H 2.174701 1.098461 2.239707 3.118854 3.332321 6 7 8 9 10 6 C 0.000000 7 H 2.174044 0.000000 8 H 3.347218 4.901324 0.000000 9 H 2.154722 4.295702 2.276301 0.000000 10 H 1.108964 2.265891 4.240122 2.727973 0.000000 11 C 4.445689 3.537382 4.923580 5.750284 5.244043 12 C 5.635102 5.030089 5.343425 6.568631 6.549889 13 C 6.029923 5.847057 4.830927 6.512143 7.015943 14 C 5.254473 5.466719 3.519350 5.428905 6.234992 15 C 3.977468 4.103343 2.940878 4.479132 4.885287 16 C 3.934569 3.236845 4.131778 5.116305 4.672848 17 H 5.011076 3.634445 5.926974 6.570329 5.650829 18 H 5.809478 5.345834 5.597366 6.667293 6.764568 19 H 6.567253 6.587789 5.119893 6.830979 7.612839 20 H 5.328091 5.927961 3.065187 5.102865 6.369286 21 H 6.006262 6.183977 4.030948 6.085325 6.916786 22 H 6.904709 6.549744 5.656214 7.433314 7.837540 23 H 6.544810 5.662326 6.377459 7.609538 7.389023 24 H 3.805422 3.087325 4.663666 5.152611 4.643207 25 H 2.176083 1.768988 4.072720 3.850956 2.952856 26 H 1.107339 2.740386 3.669234 2.234743 1.765655 27 H 2.158127 3.873420 2.925370 1.766885 2.224536 28 H 3.449281 4.743521 1.770382 2.790717 4.008949 29 H 4.780339 3.822560 4.946522 6.002070 5.379406 30 H 3.031181 2.393599 4.129066 4.414485 3.314982 11 12 13 14 15 11 C 0.000000 12 C 1.541325 0.000000 13 C 2.671876 1.544593 0.000000 14 C 3.095018 2.670620 1.544842 0.000000 15 C 2.494868 2.874378 2.498531 1.465917 0.000000 16 C 1.521190 2.557847 2.942489 2.637504 1.529293 17 H 1.105815 2.173969 3.492887 4.077755 3.453611 18 H 2.151260 1.107400 2.160693 3.299776 3.572878 19 H 3.462201 2.155564 1.107347 2.159566 3.304358 20 H 3.834985 3.345535 2.192267 1.108796 2.127007 21 H 3.899650 3.451300 2.170573 1.112789 2.114307 22 H 3.294119 2.157503 1.108590 2.155319 3.149240 23 H 2.157438 1.109149 2.149820 3.456713 3.724557 24 H 1.113718 2.177270 3.282387 3.564854 2.861015 25 H 2.569426 3.818189 4.621379 4.376566 3.255614 26 H 4.724213 5.794432 6.265599 5.628199 4.513796 27 H 5.869929 6.910674 6.881954 5.699340 4.496505 28 H 5.334054 6.012386 5.537845 4.111717 3.201627 29 H 2.176539 3.018982 3.323032 3.116778 2.236969 30 H 3.496928 4.776074 5.070486 4.309308 2.877137 16 17 18 19 20 16 C 0.000000 17 H 2.165763 0.000000 18 H 3.388762 2.730202 0.000000 19 H 3.919587 4.296759 2.235877 0.000000 20 H 3.491805 4.895540 3.674439 2.279335 0.000000 21 H 3.203110 4.759266 4.209573 2.787646 1.770566 22 H 3.434493 3.887566 2.918620 1.766606 2.928436 23 H 3.166731 2.269725 1.765900 2.733260 4.238624 24 H 2.158587 1.769829 2.266281 3.837284 4.041536 25 H 2.723978 3.059628 3.903272 5.171601 4.671602 26 H 4.531221 5.312780 5.756155 6.646847 5.560631 27 H 4.892884 6.539188 7.257786 7.442114 5.655455 28 H 4.127340 6.175463 6.526066 6.100635 4.044222 29 H 1.098169 2.403378 4.015198 4.405864 4.125572 30 H 2.247166 3.813125 5.492259 6.003427 4.948103 21 22 23 24 25 21 H 0.000000 22 H 2.236673 0.000000 23 H 4.005956 2.221954 0.000000 24 H 4.527637 4.113803 2.961908 0.000000 25 H 5.299550 5.502614 4.648865 1.737884 0.000000 26 H 6.501253 7.235267 6.748402 3.874779 2.260369 27 H 6.151191 7.641403 7.834734 5.492343 4.118754 28 H 4.295915 6.150084 6.910907 5.286659 4.539132 29 H 3.349776 3.467149 3.287083 3.053748 3.678204 30 H 4.653926 5.529465 5.360200 3.678742 3.049504 26 27 28 29 30 26 H 0.000000 27 H 2.921710 0.000000 28 H 4.204848 2.237214 0.000000 29 H 5.484514 5.536994 4.648117 0.000000 30 H 4.021843 3.480023 3.344376 2.427679 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548414 -1.495489 -0.067652 2 6 0 0.793508 -0.645807 0.942851 3 6 0 0.671971 0.789240 0.431150 4 6 0 1.821838 1.589600 -0.000606 5 6 0 3.016167 0.708729 -0.429818 6 6 0 2.814899 -0.810769 -0.618982 7 1 0 1.825150 -2.465647 0.385130 8 1 0 1.535380 2.275470 -0.823512 9 1 0 3.411954 1.114093 -1.381384 10 1 0 3.695714 -1.314258 -0.171249 11 6 0 -1.544422 -1.492300 -0.074931 12 6 0 -2.820195 -0.812479 -0.609655 13 6 0 -3.017322 0.708727 -0.428438 14 6 0 -1.819319 1.589803 -0.010073 15 6 0 -0.672044 0.790040 0.429301 16 6 0 -0.793211 -0.645818 0.941519 17 1 0 -1.809251 -2.470391 0.367823 18 1 0 -2.890178 -1.039964 -1.691176 19 1 0 -3.419024 1.109946 -1.379162 20 1 0 -1.529746 2.265547 -0.840102 21 1 0 -2.145242 2.255416 0.820008 22 1 0 -3.818770 0.857219 0.322962 23 1 0 -3.693252 -1.311885 -0.142133 24 1 0 -0.867185 -1.720315 -0.929171 25 1 0 0.870521 -1.741544 -0.916284 26 1 0 2.865953 -1.028859 -1.703431 27 1 0 3.822628 0.852309 0.317055 28 1 0 2.150630 2.245144 0.836247 29 1 0 -1.217336 -0.759105 1.948127 30 1 0 1.210334 -0.764047 1.952253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8155687 0.6686688 0.5548278 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 415.9222940635 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001074 -0.000020 0.000549 Ang= 0.14 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) = 0.226090806034E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 0.000821048 0.000186423 -0.000070197 2 6 0.000048969 -0.003169386 0.001433137 3 6 -0.001717794 0.000852755 -0.000120907 4 6 -0.000060068 0.000528936 -0.000327630 5 6 0.000304782 -0.000161324 -0.001075228 6 6 0.000445147 0.000324487 -0.000817233 7 1 0.000279435 -0.000172773 0.000170089 8 1 0.000196195 -0.000628021 0.000407213 9 1 -0.000589578 0.000328073 0.000020416 10 1 -0.000201642 -0.000112189 0.000274183 11 6 -0.000963256 0.000200425 -0.000404669 12 6 -0.000340169 0.000272021 -0.000802733 13 6 -0.000280215 -0.000198518 -0.001050894 14 6 0.000085928 0.000429263 -0.000565939 15 6 0.001137025 0.000359379 -0.000064057 16 6 0.000697323 -0.002583626 0.002313312 17 1 -0.000299331 -0.000152471 0.000229399 18 1 -0.000017390 -0.000150893 0.000533762 19 1 0.000492049 0.000320705 0.000049823 20 1 -0.000111202 -0.000611923 0.000485556 21 1 -0.000581188 0.000938956 0.000500956 22 1 0.000008957 -0.000210007 -0.000143454 23 1 0.000129235 -0.000096393 0.000294903 24 1 0.000262362 0.000277782 0.000081366 25 1 -0.000139512 0.000355919 0.000052600 26 1 0.000070268 -0.000206793 0.000583869 27 1 0.000034376 -0.000238054 -0.000165199 28 1 0.000583465 0.000911572 0.000445385 29 1 0.000492898 0.000951193 -0.001174351 30 1 -0.000788117 0.001454483 -0.001093480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169386 RMS 0.000743858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186143 RMS 0.000318016 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= -6.85D-04 DEPred=-5.46D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D+00 7.7441D-01 Trust test= 1.26D+00 RLast= 2.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00532 0.01346 0.01621 0.02162 0.02165 Eigenvalues --- 0.02206 0.02211 0.02684 0.03233 0.03538 Eigenvalues --- 0.03721 0.03849 0.04206 0.04536 0.04550 Eigenvalues --- 0.05004 0.05163 0.05269 0.05858 0.06020 Eigenvalues --- 0.06028 0.06219 0.06329 0.06401 0.06598 Eigenvalues --- 0.06872 0.06881 0.07079 0.07868 0.08407 Eigenvalues --- 0.08597 0.09341 0.09393 0.10003 0.10033 Eigenvalues --- 0.10148 0.10246 0.10249 0.10301 0.10335 Eigenvalues --- 0.10386 0.10695 0.11738 0.12689 0.13280 Eigenvalues --- 0.13300 0.13364 0.18091 0.19055 0.21092 Eigenvalues --- 0.21820 0.21875 0.22844 0.32737 0.33270 Eigenvalues --- 0.36470 0.37152 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37251 0.37296 Eigenvalues --- 0.37408 0.37757 0.40476 0.42127 0.42591 Eigenvalues --- 0.42998 0.44663 0.46018 0.46156 0.46448 Eigenvalues --- 0.46459 0.46496 0.50329 0.80692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.42941252D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35473 -0.20767 -0.14706 Iteration 1 RMS(Cart)= 0.03110498 RMS(Int)= 0.00048444 Iteration 2 RMS(Cart)= 0.00064738 RMS(Int)= 0.00006965 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87397 -0.00098 0.00249 -0.00145 0.00102 2.87499 R2 2.91336 -0.00005 -0.00251 -0.00173 -0.00424 2.90912 R3 2.08967 0.00001 -0.00388 -0.00247 -0.00635 2.08332 R4 2.10453 -0.00013 0.00325 0.00193 0.00519 2.10971 R5 2.88823 0.00089 -0.00194 0.00110 -0.00083 2.88741 R6 2.99847 0.00007 0.00032 -0.00029 0.00008 2.99854 R7 2.07579 0.00117 0.00020 0.00583 0.00603 2.08182 R8 2.77036 -0.00041 0.00081 -0.00035 0.00045 2.77081 R9 2.53982 0.00064 -0.00264 0.00067 -0.00201 2.53781 R10 2.91936 -0.00004 -0.00120 -0.00018 -0.00138 2.91798 R11 2.09551 -0.00002 -0.00231 -0.00130 -0.00361 2.09190 R12 2.10275 0.00005 0.00233 0.00184 0.00417 2.10692 R13 2.91849 0.00033 -0.00140 0.00063 -0.00076 2.91773 R14 2.09278 0.00034 -0.00280 -0.00051 -0.00331 2.08947 R15 2.09480 0.00005 0.00165 0.00135 0.00300 2.09780 R16 2.09564 0.00010 -0.00028 0.00023 -0.00005 2.09559 R17 2.09257 0.00061 -0.00130 0.00134 0.00005 2.09262 R18 2.91268 -0.00005 -0.00265 -0.00177 -0.00441 2.90827 R19 2.87463 -0.00107 0.00194 -0.00227 -0.00035 2.87428 R20 2.08969 -0.00003 -0.00343 -0.00229 -0.00572 2.08397 R21 2.10462 -0.00016 0.00345 0.00197 0.00542 2.11005 R22 2.91886 0.00023 -0.00123 0.00060 -0.00063 2.91823 R23 2.09268 0.00055 -0.00130 0.00113 -0.00017 2.09252 R24 2.09599 0.00002 0.00001 0.00014 0.00015 2.09614 R25 2.91933 -0.00004 -0.00099 0.00006 -0.00095 2.91838 R26 2.09258 0.00033 -0.00284 -0.00058 -0.00341 2.08917 R27 2.09493 0.00007 0.00179 0.00150 0.00330 2.09823 R28 2.77018 -0.00031 0.00038 -0.00046 -0.00009 2.77009 R29 2.09532 0.00003 -0.00216 -0.00102 -0.00317 2.09215 R30 2.10287 0.00003 0.00245 0.00187 0.00433 2.10719 R31 2.88994 0.00082 -0.00031 0.00184 0.00155 2.89149 R32 2.07524 0.00119 0.00006 0.00585 0.00592 2.08116 A1 1.97931 -0.00043 0.00046 -0.00586 -0.00571 1.97360 A2 1.92018 0.00009 0.00022 0.00110 0.00141 1.92159 A3 1.90456 0.00017 -0.00496 -0.00072 -0.00571 1.89885 A4 1.90763 0.00013 0.00547 0.00462 0.01016 1.91779 A5 1.90251 0.00012 -0.00289 -0.00006 -0.00295 1.89956 A6 1.84472 -0.00007 0.00185 0.00141 0.00324 1.84796 A7 1.91941 -0.00004 -0.00649 -0.00257 -0.00925 1.91015 A8 2.08957 -0.00035 -0.00356 0.00204 -0.00158 2.08799 A9 1.94129 0.00053 -0.00103 0.00232 0.00137 1.94265 A10 1.49092 0.00023 -0.00057 0.00083 0.00025 1.49117 A11 2.02517 -0.00060 0.01062 -0.00536 0.00530 2.03047 A12 1.96085 0.00003 0.00213 0.00137 0.00345 1.96429 A13 2.15176 0.00053 -0.00341 0.00036 -0.00330 2.14846 A14 1.65142 -0.00028 0.00121 -0.00065 0.00057 1.65200 A15 2.47127 -0.00024 0.00297 0.00134 0.00440 2.47567 A16 1.95726 -0.00057 0.00096 -0.00309 -0.00244 1.95482 A17 1.93223 0.00015 0.00469 0.00324 0.00800 1.94023 A18 1.90912 -0.00004 -0.00420 -0.00387 -0.00801 1.90111 A19 1.92432 0.00017 0.00079 0.00012 0.00095 1.92527 A20 1.89276 0.00053 -0.00365 0.00454 0.00092 1.89369 A21 1.84424 -0.00020 0.00127 -0.00082 0.00045 1.84470 A22 2.08780 -0.00006 -0.00157 -0.00133 -0.00314 2.08466 A23 1.88211 -0.00006 0.00265 -0.00014 0.00261 1.88472 A24 1.87695 0.00020 -0.00346 0.00120 -0.00225 1.87470 A25 1.87702 -0.00004 0.00128 -0.00180 -0.00046 1.87657 A26 1.88049 0.00005 -0.00149 0.00174 0.00027 1.88076 A27 1.84576 -0.00010 0.00333 0.00055 0.00387 1.84963 A28 2.09466 0.00041 -0.00300 -0.00079 -0.00403 2.09063 A29 1.88226 -0.00016 0.00201 0.00150 0.00360 1.88587 A30 1.87614 -0.00010 0.00017 -0.00074 -0.00054 1.87560 A31 1.86893 0.00001 -0.00054 0.00137 0.00088 1.86981 A32 1.88359 -0.00019 0.00001 -0.00109 -0.00100 1.88259 A33 1.84352 -0.00003 0.00200 -0.00019 0.00178 1.84530 A34 1.97700 -0.00044 0.00069 -0.00629 -0.00582 1.97118 A35 1.90794 0.00014 0.00538 0.00480 0.01023 1.91817 A36 1.90448 0.00006 -0.00282 -0.00078 -0.00363 1.90085 A37 1.92082 0.00012 0.00030 0.00143 0.00179 1.92261 A38 1.90302 0.00025 -0.00502 0.00062 -0.00444 1.89858 A39 1.84590 -0.00010 0.00158 0.00065 0.00223 1.84813 A40 2.09361 0.00033 -0.00309 -0.00130 -0.00456 2.08905 A41 1.87604 -0.00005 0.00042 -0.00023 0.00018 1.87622 A42 1.88252 -0.00012 0.00199 0.00176 0.00383 1.88635 A43 1.88476 -0.00019 0.00034 -0.00144 -0.00103 1.88373 A44 1.86872 0.00003 -0.00077 0.00167 0.00093 1.86965 A45 1.84359 -0.00004 0.00172 -0.00038 0.00131 1.84490 A46 2.08806 -0.00001 -0.00087 -0.00046 -0.00155 2.08650 A47 1.87801 -0.00004 0.00146 -0.00196 -0.00047 1.87754 A48 1.87938 0.00004 -0.00193 0.00165 -0.00023 1.87914 A49 1.88302 -0.00009 0.00262 -0.00079 0.00193 1.88496 A50 1.87620 0.00017 -0.00374 0.00107 -0.00268 1.87352 A51 1.84538 -0.00008 0.00310 0.00064 0.00373 1.84911 A52 1.95728 -0.00046 0.00154 -0.00204 -0.00078 1.95649 A53 1.92557 0.00009 0.00101 -0.00091 0.00010 1.92568 A54 1.89233 0.00046 -0.00420 0.00407 -0.00007 1.89227 A55 1.93101 0.00015 0.00399 0.00302 0.00709 1.93809 A56 1.90920 -0.00003 -0.00359 -0.00288 -0.00643 1.90276 A57 1.84456 -0.00020 0.00107 -0.00120 -0.00014 1.84443 A58 2.47086 -0.00029 0.00396 0.00216 0.00624 2.47710 A59 1.64909 0.00003 -0.00012 0.00024 0.00013 1.64922 A60 2.15390 0.00026 -0.00361 -0.00161 -0.00538 2.14852 A61 2.08794 -0.00016 -0.00366 0.00406 0.00040 2.08834 A62 1.49176 0.00001 -0.00052 -0.00042 -0.00096 1.49080 A63 1.96648 -0.00011 0.00351 -0.00119 0.00230 1.96878 A64 1.91536 0.00015 -0.00446 0.00033 -0.00428 1.91108 A65 1.94374 0.00039 -0.00005 0.00131 0.00129 1.94503 A66 2.02025 -0.00044 0.00537 -0.00512 0.00029 2.02053 D1 0.78994 0.00006 0.01450 0.01766 0.03210 0.82204 D2 2.47070 0.00017 0.00807 0.01798 0.02609 2.49679 D3 -1.47816 0.00046 0.00632 0.02506 0.03142 -1.44674 D4 2.93236 -0.00001 0.02206 0.02032 0.04231 2.97467 D5 -1.67007 0.00010 0.01563 0.02064 0.03629 -1.63378 D6 0.66426 0.00039 0.01389 0.02771 0.04162 0.70588 D7 -1.33438 0.00006 0.02158 0.02221 0.04373 -1.29065 D8 0.34638 0.00017 0.01515 0.02253 0.03772 0.38410 D9 2.68071 0.00047 0.01340 0.02961 0.04305 2.72375 D10 -0.27354 -0.00020 -0.00536 -0.00869 -0.01398 -0.28753 D11 1.87051 -0.00001 -0.00657 -0.00605 -0.01260 1.85791 D12 -2.43236 -0.00016 -0.00321 -0.00591 -0.00906 -2.44142 D13 -2.42288 -0.00011 -0.00996 -0.00945 -0.01937 -2.44225 D14 -0.27883 0.00007 -0.01116 -0.00681 -0.01798 -0.29681 D15 1.70149 -0.00008 -0.00781 -0.00667 -0.01444 1.68705 D16 1.85192 -0.00017 -0.01358 -0.01360 -0.02716 1.82476 D17 -2.28722 0.00001 -0.01478 -0.01097 -0.02577 -2.31299 D18 -0.30689 -0.00014 -0.01143 -0.01082 -0.02223 -0.32913 D19 -0.93351 -0.00028 -0.01059 -0.00441 -0.01483 -0.94834 D20 2.09425 -0.00023 -0.00554 0.00248 -0.00300 2.09125 D21 -3.02806 0.00001 -0.00569 -0.00660 -0.01218 -3.04024 D22 -0.00030 0.00006 -0.00064 0.00028 -0.00035 -0.00066 D23 1.28866 -0.00007 -0.00892 -0.00792 -0.01680 1.27186 D24 -1.96677 -0.00003 -0.00388 -0.00103 -0.00498 -1.97174 D25 -0.00414 0.00006 0.00297 0.00263 0.00562 0.00148 D26 -1.92693 -0.00009 0.00899 0.00198 0.01107 -1.91586 D27 2.33071 0.00039 0.00298 0.00789 0.01090 2.34161 D28 1.92306 0.00011 -0.00546 0.00040 -0.00514 1.91791 D29 0.00027 -0.00005 0.00056 -0.00025 0.00031 0.00058 D30 -2.02528 0.00043 -0.00545 0.00565 0.00014 -2.02515 D31 -2.33023 -0.00044 0.00606 -0.00492 0.00114 -2.32909 D32 2.03017 -0.00060 0.01208 -0.00557 0.00659 2.03676 D33 0.00462 -0.00011 0.00607 0.00033 0.00642 0.01104 D34 0.40810 -0.00035 -0.00072 -0.02014 -0.02087 0.38723 D35 2.56537 -0.00043 0.00435 -0.01982 -0.01547 2.54990 D36 -1.69246 -0.00062 0.00615 -0.02124 -0.01510 -1.70756 D37 -2.55022 -0.00047 -0.00813 -0.03098 -0.03911 -2.58932 D38 -0.39295 -0.00055 -0.00305 -0.03066 -0.03371 -0.42666 D39 1.63240 -0.00074 -0.00126 -0.03208 -0.03333 1.59907 D40 -2.98282 -0.00018 -0.00064 -0.00671 -0.00741 -2.99022 D41 0.00032 -0.00006 0.00066 -0.00030 0.00037 0.00068 D42 0.00533 -0.00002 0.00511 0.00238 0.00751 0.01284 D43 2.98846 0.00010 0.00642 0.00879 0.01528 3.00374 D44 0.19718 0.00040 0.01136 0.02859 0.03994 0.23712 D45 2.34706 0.00024 0.01428 0.02497 0.03925 2.38631 D46 -1.95290 0.00019 0.01776 0.02613 0.04390 -1.90900 D47 -1.96451 0.00049 0.00409 0.02651 0.03062 -1.93389 D48 0.18538 0.00033 0.00702 0.02289 0.02992 0.21530 D49 2.16860 0.00028 0.01049 0.02405 0.03457 2.20317 D50 2.30721 0.00034 0.00420 0.02486 0.02903 2.33624 D51 -1.82609 0.00018 0.00712 0.02124 0.02834 -1.79775 D52 0.15713 0.00013 0.01060 0.02240 0.03299 0.19012 D53 -0.25455 -0.00028 -0.00853 -0.01578 -0.02426 -0.27881 D54 -2.40505 -0.00038 -0.00857 -0.01848 -0.02699 -2.43204 D55 1.90068 -0.00027 -0.01062 -0.01840 -0.02900 1.87169 D56 -2.40691 -0.00012 -0.01213 -0.01298 -0.02508 -2.43198 D57 1.72577 -0.00022 -0.01216 -0.01567 -0.02780 1.69797 D58 -0.25167 -0.00011 -0.01422 -0.01560 -0.02981 -0.28148 D59 1.89380 -0.00001 -0.01588 -0.01358 -0.02946 1.86434 D60 -0.25671 -0.00011 -0.01592 -0.01628 -0.03219 -0.28889 D61 -2.23416 0.00000 -0.01797 -0.01620 -0.03419 -2.26835 D62 0.29858 0.00018 0.00490 0.00892 0.01377 0.31235 D63 2.45810 0.00013 0.00339 0.00573 0.00905 2.46715 D64 -1.84461 0.00000 0.00652 0.00603 0.01252 -1.83209 D65 2.44736 0.00013 0.00967 0.00994 0.01958 2.46695 D66 -1.67630 0.00008 0.00815 0.00675 0.01487 -1.66143 D67 0.30417 -0.00005 0.01128 0.00705 0.01834 0.32251 D68 -1.82478 0.00012 0.01296 0.01292 0.02586 -1.79892 D69 0.33474 0.00006 0.01144 0.00972 0.02114 0.35588 D70 2.31522 -0.00007 0.01458 0.01002 0.02461 2.33983 D71 -2.48536 -0.00019 -0.00677 -0.01826 -0.02506 -2.51041 D72 -0.80674 -0.00014 -0.01186 -0.01685 -0.02867 -0.83541 D73 1.45347 -0.00030 -0.00830 -0.02238 -0.03070 1.42277 D74 1.65616 -0.00014 -0.01442 -0.02110 -0.03554 1.62063 D75 -2.94840 -0.00010 -0.01951 -0.01969 -0.03915 -2.98755 D76 -0.68819 -0.00025 -0.01595 -0.02522 -0.04118 -0.72937 D77 -0.36118 -0.00023 -0.01362 -0.02303 -0.03667 -0.39786 D78 1.31743 -0.00019 -0.01870 -0.02163 -0.04028 1.27715 D79 -2.70554 -0.00034 -0.01514 -0.02716 -0.04232 -2.74786 D80 0.24164 0.00024 0.00714 0.01372 0.02079 0.26244 D81 2.39633 0.00008 0.01137 0.01055 0.02186 2.41819 D82 -1.90487 -0.00002 0.01473 0.01114 0.02583 -1.87904 D83 -1.91368 0.00023 0.00864 0.01635 0.02495 -1.88873 D84 0.24101 0.00007 0.01287 0.01317 0.02602 0.26703 D85 2.22299 -0.00003 0.01623 0.01376 0.02999 2.25298 D86 2.39152 0.00035 0.00687 0.01665 0.02348 2.41500 D87 -1.73698 0.00018 0.01110 0.01348 0.02454 -1.71243 D88 0.24500 0.00009 0.01446 0.01407 0.02852 0.27352 D89 -0.20369 -0.00036 -0.01097 -0.02756 -0.03858 -0.24227 D90 1.95735 -0.00042 -0.00404 -0.02578 -0.02986 1.92749 D91 -2.31355 -0.00034 -0.00458 -0.02541 -0.03000 -2.34355 D92 -2.35595 -0.00021 -0.01463 -0.02381 -0.03847 -2.39442 D93 -0.19490 -0.00028 -0.00770 -0.02203 -0.02976 -0.22466 D94 1.81738 -0.00020 -0.00825 -0.02166 -0.02990 1.78749 D95 1.94437 -0.00016 -0.01768 -0.02469 -0.04241 1.90196 D96 -2.17777 -0.00023 -0.01075 -0.02292 -0.03370 -2.21146 D97 -0.16548 -0.00015 -0.01130 -0.02254 -0.03384 -0.19932 D98 2.55742 0.00053 0.00588 0.03046 0.03632 2.59374 D99 -0.39458 0.00041 0.00383 0.02254 0.02634 -0.36823 D100 0.39942 0.00063 0.00062 0.03088 0.03148 0.43090 D101 -2.55258 0.00051 -0.00143 0.02297 0.02151 -2.53107 D102 -1.62567 0.00079 -0.00088 0.03230 0.03141 -1.59427 D103 1.70551 0.00068 -0.00293 0.02439 0.02143 1.72694 D104 -0.00030 0.00006 -0.00064 0.00028 -0.00035 -0.00066 D105 -2.09296 0.00020 0.00406 -0.00394 0.00005 -2.09291 D106 1.97229 -0.00011 0.00361 -0.00186 0.00178 1.97407 D107 3.02352 0.00008 0.00124 0.00548 0.00668 3.03020 D108 0.93087 0.00023 0.00594 0.00126 0.00709 0.93795 D109 -1.28707 -0.00008 0.00549 0.00334 0.00881 -1.27825 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.141166 0.001800 NO RMS Displacement 0.031120 0.001200 NO Predicted change in Energy=-3.090574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.032210 -1.006867 -0.095425 2 6 0 -4.277722 -0.141004 -1.093236 3 6 0 -4.154681 1.279225 -0.543291 4 6 0 -5.308450 2.070999 -0.105344 5 6 0 -6.517314 1.180854 0.256067 6 6 0 -6.313994 -0.339223 0.434822 7 1 0 -5.277120 -1.981505 -0.548732 8 1 0 -5.043921 2.724722 0.747939 9 1 0 -6.960078 1.569734 1.191642 10 1 0 -7.183262 -0.842555 -0.035044 11 6 0 -1.940713 -1.012432 -0.094048 12 6 0 -0.649138 -0.354171 0.422692 13 6 0 -0.448922 1.168482 0.260881 14 6 0 -1.658570 2.062846 -0.088186 15 6 0 -2.811732 1.278932 -0.540358 16 6 0 -2.690964 -0.143301 -1.091641 17 1 0 -1.708856 -1.992646 -0.543006 18 1 0 -0.559173 -0.597324 1.499224 19 1 0 -0.002716 1.548010 1.198474 20 1 0 -1.926277 2.702033 0.775227 21 1 0 -1.355304 2.764544 -0.900005 22 1 0 0.317341 1.325731 -0.527127 23 1 0 0.211446 -0.850931 -0.070267 24 1 0 -2.610977 -1.224378 0.773474 25 1 0 -4.359544 -1.231393 0.766830 26 1 0 -6.384082 -0.566466 1.516351 27 1 0 -7.286260 1.329425 -0.530687 28 1 0 -5.609278 2.758422 -0.929986 29 1 0 -2.263250 -0.230133 -2.102770 30 1 0 -4.699237 -0.237979 -2.106428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521380 0.000000 3 C 2.489349 1.527949 0.000000 4 C 3.090253 2.632734 1.466249 0.000000 5 C 2.667434 2.929796 2.496134 1.544126 0.000000 6 C 1.539442 2.553558 2.870316 2.666846 1.543997 7 H 1.102446 2.163961 3.448515 4.076808 3.490888 8 H 3.825723 3.491328 2.132483 1.106988 2.190057 9 H 3.465847 3.916928 3.311290 2.159007 1.105698 10 H 2.158163 3.170821 3.732635 3.465351 2.149981 11 C 3.091502 2.686889 3.217943 4.566106 5.087077 12 C 4.461589 3.938286 3.986218 5.279153 6.067911 13 C 5.085826 4.267095 3.793627 4.956175 6.068406 14 C 4.561210 3.567497 2.655513 3.649929 4.950132 15 C 3.217664 2.114478 1.342952 2.655223 3.791470 16 C 2.686936 1.586760 2.113465 3.567511 4.267394 17 H 3.495249 3.214094 4.084996 5.446267 5.816432 18 H 4.766413 4.555951 4.541033 5.678928 6.340883 19 H 5.787693 5.136183 4.510521 5.488559 6.592641 20 H 4.915364 4.135615 2.954430 3.551437 4.864271 21 H 5.328277 4.125539 3.189033 4.091437 5.521858 22 H 5.851930 4.856583 4.472293 5.690593 6.880907 23 H 5.246034 4.658657 4.881022 6.245651 7.036395 24 H 2.581602 2.726966 3.222564 4.348355 4.616527 25 H 1.116412 2.157658 2.839293 3.544983 3.276551 26 H 2.149264 3.380491 3.552313 3.277666 2.158517 27 H 3.275432 3.395575 3.132007 2.154665 1.110106 28 H 3.899603 3.194740 2.110311 1.114936 2.172549 29 H 3.507120 2.255038 2.878827 4.307918 5.064786 30 H 2.178576 1.101652 2.245406 3.115583 3.301496 6 7 8 9 10 6 C 0.000000 7 H 2.177057 0.000000 8 H 3.331499 4.887157 0.000000 9 H 2.152746 4.297970 2.280905 0.000000 10 H 1.108938 2.279135 4.232647 2.715457 0.000000 11 C 4.456288 3.503920 4.930026 5.789180 5.245632 12 C 5.664889 5.001010 5.375823 6.642338 6.568319 13 C 6.058259 5.821460 4.875769 6.589573 7.034428 14 C 5.264641 5.446355 3.549335 5.476048 6.242307 15 C 3.979352 4.087622 2.955111 4.504793 4.885317 16 C 3.936346 3.218998 4.140774 5.135484 4.667557 17 H 4.989714 3.568286 5.919691 6.578364 5.616925 18 H 5.858117 5.326266 5.631464 6.764786 6.803872 19 H 6.631520 6.582518 5.196285 6.957399 7.667895 20 H 5.349503 5.909023 3.117846 5.176355 6.391912 21 H 6.000312 6.166767 4.040198 6.100496 6.908286 22 H 6.904493 6.498944 5.685604 7.481613 7.823212 23 H 6.564932 5.624187 6.408871 7.673512 7.394796 24 H 3.822372 3.070797 4.638454 5.186194 4.658893 25 H 2.173954 1.770683 4.014919 3.845719 2.961010 26 H 1.107365 2.737201 3.635712 2.236193 1.766845 27 H 2.159142 3.872884 2.934250 1.769339 2.230195 28 H 3.457561 4.766822 1.770931 2.781895 4.030556 29 H 4.781193 3.816511 4.958814 6.012725 5.371877 30 H 3.012581 2.408371 4.128416 4.388222 3.290368 11 12 13 14 15 11 C 0.000000 12 C 1.538991 0.000000 13 C 2.666046 1.544261 0.000000 14 C 3.088199 2.668693 1.544340 0.000000 15 C 2.491629 2.875988 2.497410 1.465866 0.000000 16 C 1.521005 2.550828 2.928625 2.634358 1.530112 17 H 1.102788 2.177194 3.496626 4.081226 3.452472 18 H 2.149299 1.107312 2.159565 3.287104 3.571311 19 H 3.461547 2.153600 1.105541 2.159260 3.314591 20 H 3.814852 3.331028 2.190641 1.107117 2.130731 21 H 3.906126 3.460431 2.171774 1.115078 2.111297 22 H 3.279233 2.158312 1.110335 2.154120 3.129451 23 H 2.158341 1.109227 2.150296 3.462280 3.727856 24 H 1.116588 2.174653 3.265426 3.529218 2.834258 25 H 2.576780 3.828192 4.616096 4.344919 3.225863 26 H 4.747188 5.842151 6.309704 5.640769 4.516329 27 H 5.852334 6.913379 6.884888 5.692504 4.474823 28 H 5.326960 6.010072 5.529498 4.098847 3.188567 29 H 2.179676 2.999784 3.291620 3.111581 2.240366 30 H 3.501272 4.776322 5.064333 4.314250 2.883794 16 17 18 19 20 16 C 0.000000 17 H 2.164628 0.000000 18 H 3.385743 2.727526 0.000000 19 H 3.915589 4.298827 2.236640 0.000000 20 H 3.487960 4.881088 3.644023 2.282760 0.000000 21 H 3.205663 4.783650 4.206220 2.777240 1.770966 22 H 3.395089 3.888104 2.927886 1.769051 2.936691 23 H 3.157203 2.283540 1.766769 2.722221 4.231817 24 H 2.157262 1.771208 2.264908 3.830115 3.985664 25 H 2.724338 3.053083 3.921895 5.185880 4.625224 26 H 4.540904 5.304024 5.825016 6.730073 5.577129 27 H 4.858018 6.491821 7.286056 7.489179 5.684970 28 H 4.118578 6.159195 6.531895 6.117922 4.058993 29 H 1.101300 2.417989 4.001634 4.378358 4.122380 30 H 2.252092 3.803357 5.501818 6.014104 4.963559 21 22 23 24 25 21 H 0.000000 22 H 2.237624 0.000000 23 H 4.026765 2.226611 0.000000 24 H 4.504303 4.095078 2.969416 0.000000 25 H 5.269849 5.485113 4.662556 1.748594 0.000000 26 H 6.497923 7.257085 6.789644 3.901415 2.258908 27 H 6.113281 7.603603 7.821863 5.484617 4.099635 28 H 4.254084 6.110623 6.902708 5.268233 4.512166 29 H 3.352477 3.400414 3.261991 3.063041 3.692096 30 H 4.653224 5.486843 5.351306 3.691566 3.059065 26 27 28 29 30 26 H 0.000000 27 H 2.932353 0.000000 28 H 4.199972 2.239139 0.000000 29 H 5.494762 5.489471 4.637110 0.000000 30 H 4.008882 3.410631 3.345237 2.436002 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544326 -1.490413 -0.081572 2 6 0 0.792673 -0.640327 0.931823 3 6 0 0.673460 0.789815 0.407313 4 6 0 1.829310 1.585993 -0.016951 5 6 0 3.035505 0.699007 -0.394673 6 6 0 2.827803 -0.817063 -0.600387 7 1 0 1.786637 -2.473661 0.354199 8 1 0 1.566319 2.255558 -0.858343 9 1 0 3.479022 1.103234 -1.323360 10 1 0 3.695813 -1.331145 -0.139930 11 6 0 -1.547174 -1.487194 -0.081736 12 6 0 -2.837068 -0.816178 -0.586121 13 6 0 -3.032899 0.703912 -0.397131 14 6 0 -1.820585 1.588487 -0.032702 15 6 0 -0.669484 0.793379 0.404946 16 6 0 -0.794085 -0.638100 0.930861 17 1 0 -1.781646 -2.474589 0.349790 18 1 0 -2.928126 -1.039861 -1.666775 19 1 0 -3.478376 1.101344 -1.327625 20 1 0 -1.551387 2.242191 -0.884707 21 1 0 -2.121553 2.276469 0.791614 22 1 0 -3.798417 0.849270 0.393878 23 1 0 -3.698875 -1.319200 -0.101723 24 1 0 -0.877840 -1.685552 -0.953180 25 1 0 0.870703 -1.697638 -0.947404 26 1 0 2.896840 -1.025203 -1.685822 27 1 0 3.805165 0.831361 0.394277 28 1 0 2.132397 2.257764 0.819676 29 1 0 -1.221666 -0.741717 1.940464 30 1 0 1.214291 -0.756528 1.942948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8389001 0.6658370 0.5520242 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 416.0062276859 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001151 -0.000026 0.000529 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) = 0.221170775361E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.003224785 0.000949457 0.000729271 2 6 -0.000051243 -0.003969779 0.000210517 3 6 -0.002489445 0.001865466 -0.000706470 4 6 -0.000176169 0.000837620 -0.001671554 5 6 -0.000196176 -0.000255944 -0.002506162 6 6 -0.000449442 0.000221651 -0.000182530 7 1 -0.000453321 -0.001263898 -0.000150401 8 1 0.000778700 -0.000440085 0.000868372 9 1 -0.001037273 0.000783226 0.000456981 10 1 -0.000161617 -0.000149850 0.000307699 11 6 -0.003329810 0.000938315 0.000713493 12 6 0.000575304 0.000297418 -0.000280749 13 6 0.000227081 -0.000261039 -0.002571558 14 6 0.000354936 0.001062180 -0.001793136 15 6 0.002300870 0.000255736 -0.000309410 16 6 0.000453458 -0.002502909 0.000793370 17 1 0.000398992 -0.001103630 -0.000088745 18 1 0.000181384 -0.000352721 0.000656306 19 1 0.000954662 0.000763201 0.000533170 20 1 -0.000675030 -0.000446134 0.000905209 21 1 -0.000518818 0.000584821 0.001390052 22 1 -0.000311512 -0.000359718 0.000554350 23 1 0.000040825 -0.000112426 0.000325465 24 1 0.000876027 0.000005313 -0.000869103 25 1 -0.000814573 0.000015493 -0.000814314 26 1 -0.000169259 -0.000384624 0.000674173 27 1 0.000313290 -0.000381555 0.000497144 28 1 0.000411423 0.000650093 0.001362855 29 1 -0.000285940 0.001020392 0.000367918 30 1 0.000027892 0.001733930 0.000597787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969779 RMS 0.001103686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460868 RMS 0.000437828 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 10 11 12 DE= -4.92D-04 DEPred=-3.09D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D+00 8.3749D-01 Trust test= 1.59D+00 RLast= 2.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.01347 0.01605 0.02159 0.02167 Eigenvalues --- 0.02213 0.02302 0.02522 0.03219 0.03647 Eigenvalues --- 0.03730 0.03843 0.04004 0.04558 0.04572 Eigenvalues --- 0.05043 0.05180 0.05263 0.05866 0.06026 Eigenvalues --- 0.06038 0.06223 0.06337 0.06401 0.06625 Eigenvalues --- 0.06876 0.06883 0.07066 0.07867 0.08365 Eigenvalues --- 0.08589 0.09288 0.09398 0.09990 0.10028 Eigenvalues --- 0.10146 0.10212 0.10229 0.10264 0.10313 Eigenvalues --- 0.10503 0.10686 0.12466 0.12678 0.13222 Eigenvalues --- 0.13279 0.13300 0.17961 0.18814 0.21154 Eigenvalues --- 0.21770 0.21840 0.22720 0.33212 0.33966 Eigenvalues --- 0.37135 0.37200 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37232 0.37251 0.37334 Eigenvalues --- 0.37694 0.39877 0.41057 0.42042 0.42567 Eigenvalues --- 0.43003 0.45545 0.45995 0.46149 0.46457 Eigenvalues --- 0.46459 0.46891 0.56286 0.84554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.30642104D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.77800 0.00000 0.00637 0.21563 Iteration 1 RMS(Cart)= 0.09956483 RMS(Int)= 0.00488488 Iteration 2 RMS(Cart)= 0.00665613 RMS(Int)= 0.00059372 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00059351 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87499 -0.00072 -0.00339 0.00389 0.00044 2.87543 R2 2.90912 0.00115 0.00305 -0.01045 -0.00717 2.90195 R3 2.08332 0.00128 0.00466 -0.01630 -0.01164 2.07168 R4 2.10971 -0.00112 -0.00425 0.01224 0.00799 2.11771 R5 2.88741 0.00139 0.00267 -0.00043 0.00219 2.88960 R6 2.99854 -0.00022 -0.00026 -0.00518 -0.00548 2.99307 R7 2.08182 -0.00071 -0.00158 0.01042 0.00883 2.09065 R8 2.77081 -0.00020 -0.00088 0.00248 0.00138 2.77219 R9 2.53781 0.00146 0.00112 -0.00582 -0.00467 2.53314 R10 2.91798 0.00070 0.00064 -0.00377 -0.00321 2.91476 R11 2.09190 0.00060 0.00278 -0.01001 -0.00723 2.08468 R12 2.10692 -0.00072 -0.00303 0.01027 0.00724 2.11416 R13 2.91773 0.00097 0.00071 -0.00199 -0.00108 2.91665 R14 2.08947 0.00108 0.00328 -0.00826 -0.00498 2.08449 R15 2.09780 -0.00062 -0.00210 0.00630 0.00421 2.10200 R16 2.09559 0.00006 0.00027 -0.00093 -0.00066 2.09493 R17 2.09262 0.00075 0.00125 0.00038 0.00164 2.09425 R18 2.90827 0.00117 0.00323 -0.01077 -0.00730 2.90097 R19 2.87428 -0.00082 -0.00240 -0.00109 -0.00363 2.87065 R20 2.08397 0.00110 0.00413 -0.01476 -0.01063 2.07333 R21 2.11005 -0.00120 -0.00449 0.01287 0.00839 2.11843 R22 2.91823 0.00079 0.00059 -0.00179 -0.00098 2.91725 R23 2.09252 0.00073 0.00130 -0.00009 0.00121 2.09372 R24 2.09614 -0.00006 -0.00005 -0.00046 -0.00051 2.09562 R25 2.91838 0.00055 0.00044 -0.00287 -0.00255 2.91583 R26 2.08917 0.00110 0.00334 -0.00836 -0.00502 2.08415 R27 2.09823 -0.00066 -0.00229 0.00705 0.00476 2.10299 R28 2.77009 0.00003 -0.00032 0.00102 0.00048 2.77056 R29 2.09215 0.00061 0.00256 -0.00860 -0.00604 2.08611 R30 2.10719 -0.00079 -0.00318 0.01049 0.00731 2.11450 R31 2.89149 0.00090 0.00026 0.00523 0.00548 2.89697 R32 2.08116 -0.00053 -0.00168 0.01100 0.00932 2.09047 A1 1.97360 -0.00045 0.00118 -0.02105 -0.02180 1.95180 A2 1.92159 0.00037 -0.00116 0.00821 0.00803 1.92962 A3 1.89885 0.00028 0.00576 -0.01543 -0.00946 1.88939 A4 1.91779 -0.00021 -0.00748 0.02849 0.02175 1.93954 A5 1.89956 0.00021 0.00357 -0.00761 -0.00382 1.89574 A6 1.84796 -0.00019 -0.00215 0.00861 0.00614 1.85410 A7 1.91015 0.00017 0.00418 -0.03024 -0.02701 1.88315 A8 2.08799 -0.00029 -0.00044 -0.00354 -0.00353 2.08446 A9 1.94265 0.00048 0.00481 0.00503 0.00966 1.95231 A10 1.49117 0.00028 0.00016 0.00071 0.00089 1.49205 A11 2.03047 -0.00079 -0.01062 0.01244 0.00218 2.03265 A12 1.96429 -0.00001 -0.00051 0.01313 0.01254 1.97683 A13 2.14846 0.00052 0.00482 -0.01275 -0.00972 2.13874 A14 1.65200 -0.00047 -0.00109 0.00138 0.00029 1.65229 A15 2.47567 -0.00006 -0.00488 0.01552 0.01222 2.48789 A16 1.95482 -0.00044 -0.00120 -0.00692 -0.01083 1.94399 A17 1.94023 -0.00022 -0.00546 0.02115 0.01657 1.95680 A18 1.90111 0.00027 0.00557 -0.01933 -0.01287 1.88824 A19 1.92527 0.00040 -0.00172 0.00449 0.00372 1.92899 A20 1.89369 0.00023 0.00438 -0.00101 0.00398 1.89767 A21 1.84470 -0.00021 -0.00138 0.00116 -0.00060 1.84410 A22 2.08466 -0.00008 0.00110 -0.01212 -0.01300 2.07166 A23 1.88472 -0.00006 -0.00308 0.00859 0.00625 1.89097 A24 1.87470 0.00026 0.00447 -0.00526 -0.00033 1.87437 A25 1.87657 -0.00001 -0.00123 -0.00048 -0.00103 1.87554 A26 1.88076 0.00009 0.00199 0.00160 0.00417 1.88493 A27 1.84963 -0.00023 -0.00408 0.01037 0.00597 1.85560 A28 2.09063 0.00022 0.00382 -0.01725 -0.01535 2.07529 A29 1.88587 -0.00007 -0.00270 0.01298 0.01106 1.89693 A30 1.87560 -0.00008 0.00006 0.00118 0.00158 1.87718 A31 1.86981 0.00003 0.00054 0.00199 0.00297 1.87278 A32 1.88259 -0.00001 -0.00016 -0.00074 -0.00016 1.88244 A33 1.84530 -0.00013 -0.00237 0.00418 0.00154 1.84684 A34 1.97118 -0.00038 0.00088 -0.02031 -0.02110 1.95008 A35 1.91817 -0.00022 -0.00738 0.02836 0.02162 1.93979 A36 1.90085 0.00017 0.00361 -0.00878 -0.00494 1.89591 A37 1.92261 0.00034 -0.00120 0.00848 0.00820 1.93081 A38 1.89858 0.00027 0.00564 -0.01260 -0.00687 1.89171 A39 1.84813 -0.00017 -0.00175 0.00582 0.00379 1.85192 A40 2.08905 0.00023 0.00392 -0.01818 -0.01589 2.07316 A41 1.87622 -0.00008 -0.00031 0.00305 0.00291 1.87913 A42 1.88635 -0.00008 -0.00265 0.01306 0.01117 1.89752 A43 1.88373 -0.00004 -0.00045 -0.00081 -0.00057 1.88316 A44 1.86965 0.00004 0.00077 0.00220 0.00328 1.87293 A45 1.84490 -0.00012 -0.00201 0.00290 0.00065 1.84555 A46 2.08650 -0.00019 0.00016 -0.00849 -0.01017 2.07634 A47 1.87754 0.00002 -0.00142 -0.00023 -0.00112 1.87642 A48 1.87914 0.00013 0.00252 0.00043 0.00359 1.88273 A49 1.88496 -0.00004 -0.00292 0.00665 0.00452 1.88948 A50 1.87352 0.00029 0.00480 -0.00609 -0.00095 1.87257 A51 1.84911 -0.00023 -0.00384 0.01007 0.00594 1.85505 A52 1.95649 -0.00039 -0.00201 -0.00236 -0.00695 1.94955 A53 1.92568 0.00032 -0.00180 0.00212 0.00114 1.92681 A54 1.89227 0.00026 0.00506 -0.00298 0.00279 1.89506 A55 1.93809 -0.00018 -0.00461 0.01845 0.01480 1.95289 A56 1.90276 0.00021 0.00471 -0.01539 -0.00995 1.89281 A57 1.84443 -0.00020 -0.00110 -0.00057 -0.00202 1.84240 A58 2.47710 -0.00036 -0.00636 0.02070 0.01591 2.49301 A59 1.64922 -0.00018 0.00053 -0.00129 -0.00079 1.64843 A60 2.14852 0.00054 0.00533 -0.01683 -0.01316 2.13537 A61 2.08834 -0.00030 -0.00074 0.00101 0.00079 2.08913 A62 1.49080 0.00037 0.00039 -0.00080 -0.00040 1.49040 A63 1.96878 -0.00016 -0.00199 0.00893 0.00681 1.97559 A64 1.91108 0.00009 0.00148 -0.01752 -0.01689 1.89419 A65 1.94503 0.00048 0.00350 0.00565 0.00895 1.95397 A66 2.02053 -0.00061 -0.00386 -0.00100 -0.00442 2.01611 D1 0.82204 -0.00003 -0.01676 0.11521 0.09819 0.92023 D2 2.49679 0.00029 -0.01419 0.09620 0.08163 2.57842 D3 -1.44674 0.00051 -0.00976 0.11904 0.10934 -1.33740 D4 2.97467 -0.00034 -0.02646 0.14338 0.11672 3.09139 D5 -1.63378 -0.00002 -0.02388 0.12437 0.10017 -1.53361 D6 0.70588 0.00020 -0.01946 0.14720 0.12788 0.83376 D7 -1.29065 -0.00020 -0.02641 0.14946 0.12309 -1.16756 D8 0.38410 0.00012 -0.02383 0.13045 0.10653 0.49063 D9 2.72375 0.00035 -0.01941 0.15329 0.13424 2.85800 D10 -0.28753 -0.00013 0.00605 -0.05120 -0.04479 -0.33232 D11 1.85791 0.00001 0.00727 -0.04996 -0.04258 1.81533 D12 -2.44142 -0.00021 0.00328 -0.03822 -0.03455 -2.47597 D13 -2.44225 -0.00015 0.01219 -0.06820 -0.05567 -2.49792 D14 -0.29681 0.00000 0.01341 -0.06696 -0.05346 -0.35027 D15 1.68705 -0.00023 0.00942 -0.05522 -0.04543 1.64162 D16 1.82476 0.00007 0.01690 -0.08990 -0.07303 1.75173 D17 -2.31299 0.00022 0.01812 -0.08867 -0.07082 -2.38381 D18 -0.32913 -0.00001 0.01412 -0.07692 -0.06279 -0.39192 D19 -0.94834 -0.00017 0.00850 -0.04074 -0.03156 -0.97989 D20 2.09125 -0.00020 0.00077 -0.00943 -0.00806 2.08318 D21 -3.04024 0.00002 0.00842 -0.03387 -0.02539 -3.06563 D22 -0.00066 -0.00001 0.00069 -0.00257 -0.00189 -0.00255 D23 1.27186 -0.00001 0.01006 -0.05050 -0.04021 1.23165 D24 -1.97174 -0.00004 0.00233 -0.01919 -0.01672 -1.98846 D25 0.00148 -0.00003 -0.00364 0.01663 0.01304 0.01452 D26 -1.91586 -0.00031 -0.00548 0.03725 0.03272 -1.88314 D27 2.34161 0.00022 -0.00123 0.03765 0.03693 2.37853 D28 1.91791 0.00029 0.00124 -0.01836 -0.01802 1.89989 D29 0.00058 0.00001 -0.00060 0.00225 0.00165 0.00223 D30 -2.02515 0.00054 0.00366 0.00265 0.00586 -2.01928 D31 -2.32909 -0.00046 -0.01029 -0.00295 -0.01369 -2.34278 D32 2.03676 -0.00074 -0.01214 0.01766 0.00598 2.04274 D33 0.01104 -0.00021 -0.00788 0.01806 0.01019 0.02123 D34 0.38723 -0.00048 0.00719 -0.09359 -0.08649 0.30074 D35 2.54990 -0.00045 0.00020 -0.07703 -0.07730 2.47259 D36 -1.70756 -0.00067 -0.00136 -0.07512 -0.07642 -1.78398 D37 -2.58932 -0.00044 0.01848 -0.14125 -0.12262 -2.71195 D38 -0.42666 -0.00040 0.01148 -0.12470 -0.11344 -0.54009 D39 1.59907 -0.00063 0.00992 -0.12278 -0.11255 1.48652 D40 -2.99022 -0.00011 0.00259 -0.01788 -0.01506 -3.00528 D41 0.00068 0.00001 -0.00071 0.00266 0.00195 0.00263 D42 0.01284 -0.00009 -0.00625 0.02084 0.01453 0.02737 D43 3.00374 0.00003 -0.00954 0.04139 0.03154 3.03528 D44 0.23712 0.00038 -0.01721 0.15754 0.14007 0.37719 D45 2.38631 0.00025 -0.02079 0.15533 0.13436 2.52068 D46 -1.90900 0.00009 -0.02486 0.16893 0.14420 -1.76480 D47 -1.93389 0.00069 -0.00812 0.13174 0.12366 -1.81023 D48 0.21530 0.00057 -0.01170 0.12953 0.11796 0.33325 D49 2.20317 0.00040 -0.01577 0.14313 0.12780 2.33097 D50 2.33624 0.00060 -0.00799 0.12848 0.12005 2.45629 D51 -1.79775 0.00047 -0.01157 0.12628 0.11435 -1.68340 D52 0.19012 0.00031 -0.01564 0.13987 0.12419 0.31431 D53 -0.27881 -0.00024 0.01118 -0.09225 -0.08066 -0.35947 D54 -2.43204 -0.00033 0.01153 -0.09896 -0.08696 -2.51901 D55 1.87169 -0.00019 0.01407 -0.10440 -0.09011 1.78158 D56 -2.43198 -0.00009 0.01566 -0.09453 -0.07864 -2.51062 D57 1.69797 -0.00018 0.01601 -0.10124 -0.08494 1.61303 D58 -0.28148 -0.00004 0.01855 -0.10667 -0.08809 -0.36958 D59 1.86434 0.00014 0.02002 -0.10707 -0.08709 1.77725 D60 -0.28889 0.00005 0.02038 -0.11378 -0.09340 -0.38230 D61 -2.26835 0.00019 0.02292 -0.11922 -0.09655 -2.36490 D62 0.31235 0.00015 -0.00552 0.05172 0.04579 0.35814 D63 2.46715 0.00020 -0.00342 0.03960 0.03574 2.50289 D64 -1.83209 -0.00002 -0.00717 0.05084 0.04348 -1.78861 D65 2.46695 0.00016 -0.01182 0.06941 0.05727 2.52421 D66 -1.66143 0.00021 -0.00972 0.05728 0.04721 -1.61422 D67 0.32251 0.00000 -0.01347 0.06852 0.05496 0.37747 D68 -1.79892 -0.00007 -0.01599 0.08710 0.07109 -1.72784 D69 0.35588 -0.00002 -0.01390 0.07498 0.06103 0.41691 D70 2.33983 -0.00023 -0.01764 0.08622 0.06877 2.40860 D71 -2.51041 -0.00038 0.01247 -0.09337 -0.08047 -2.59088 D72 -0.83541 0.00000 0.01354 -0.10461 -0.09088 -0.92629 D73 1.42277 -0.00036 0.01234 -0.11552 -0.10325 1.31953 D74 1.62063 -0.00008 0.02227 -0.12204 -0.09943 1.52120 D75 -2.98755 0.00030 0.02334 -0.13328 -0.10985 -3.09740 D76 -0.72937 -0.00007 0.02213 -0.14419 -0.12221 -0.85158 D77 -0.39786 -0.00022 0.02183 -0.12653 -0.10457 -0.50243 D78 1.27715 0.00016 0.02290 -0.13777 -0.11499 1.16216 D79 -2.74786 -0.00020 0.02169 -0.14868 -0.12735 -2.87521 D80 0.26244 0.00021 -0.00928 0.08048 0.07067 0.33311 D81 2.41819 0.00004 -0.01440 0.08300 0.06827 2.48646 D82 -1.87904 -0.00016 -0.01832 0.09474 0.07635 -1.80269 D83 -1.88873 0.00018 -0.01146 0.09083 0.07909 -1.80964 D84 0.26703 0.00000 -0.01658 0.09335 0.07668 0.34371 D85 2.25298 -0.00019 -0.02050 0.10510 0.08477 2.33775 D86 2.41500 0.00031 -0.00930 0.08680 0.07701 2.49201 D87 -1.71243 0.00014 -0.01442 0.08932 0.07461 -1.63782 D88 0.27352 -0.00006 -0.01834 0.10107 0.08269 0.35621 D89 -0.24227 -0.00039 0.01654 -0.15254 -0.13595 -0.37821 D90 1.92749 -0.00065 0.00793 -0.12868 -0.12090 1.80659 D91 -2.34355 -0.00058 0.00848 -0.12990 -0.12113 -2.46468 D92 -2.39442 -0.00024 0.02094 -0.15168 -0.13070 -2.52512 D93 -0.22466 -0.00050 0.01232 -0.12782 -0.11566 -0.34031 D94 1.78749 -0.00042 0.01287 -0.12904 -0.11588 1.67161 D95 1.90196 -0.00010 0.02448 -0.16357 -0.13933 1.76263 D96 -2.21146 -0.00036 0.01586 -0.13971 -0.12429 -2.33575 D97 -0.19932 -0.00028 0.01641 -0.14093 -0.12451 -0.32383 D98 2.59374 0.00052 -0.01572 0.13515 0.11922 2.71296 D99 -0.36823 0.00045 -0.01106 0.10861 0.09755 -0.27069 D100 0.43090 0.00052 -0.00867 0.12032 0.11179 0.54269 D101 -2.53107 0.00044 -0.00401 0.09378 0.09012 -2.44096 D102 -1.59427 0.00074 -0.00744 0.11964 0.11182 -1.48244 D103 1.72694 0.00067 -0.00278 0.09311 0.09015 1.81709 D104 -0.00066 -0.00001 0.00069 -0.00256 -0.00189 -0.00254 D105 -2.09291 0.00017 0.00117 -0.00141 -0.00081 -2.09372 D106 1.97407 -0.00008 -0.00178 0.00690 0.00498 1.97906 D107 3.03020 -0.00002 -0.00316 0.01664 0.01340 3.04361 D108 0.93795 0.00016 -0.00268 0.01779 0.01448 0.95243 D109 -1.27825 -0.00009 -0.00563 0.02610 0.02028 -1.25798 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.431978 0.001800 NO RMS Displacement 0.100022 0.001200 NO Predicted change in Energy=-7.338472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.025550 -0.988977 -0.034770 2 6 0 -4.276815 -0.131998 -1.044863 3 6 0 -4.155924 1.278355 -0.466535 4 6 0 -5.322856 2.061085 -0.045078 5 6 0 -6.563222 1.163985 0.144076 6 6 0 -6.355763 -0.346407 0.384575 7 1 0 -5.181931 -2.000067 -0.428574 8 1 0 -5.123634 2.643599 0.870322 9 1 0 -7.149637 1.556636 0.991833 10 1 0 -7.183664 -0.878331 -0.125919 11 6 0 -1.941408 -1.001783 -0.050066 12 6 0 -0.604041 -0.369452 0.360082 13 6 0 -0.406981 1.148460 0.159449 14 6 0 -1.649504 2.046971 -0.012721 15 6 0 -2.815454 1.279614 -0.461309 16 6 0 -2.692954 -0.133012 -1.044065 17 1 0 -1.794583 -2.011648 -0.453029 18 1 0 -0.440154 -0.595283 1.432320 19 1 0 0.174680 1.523912 1.017969 20 1 0 -1.855469 2.601492 0.919333 21 1 0 -1.421595 2.826959 -0.781953 22 1 0 0.233430 1.293912 -0.738972 23 1 0 0.214309 -0.883213 -0.184101 24 1 0 -2.576619 -1.121696 0.865810 25 1 0 -4.381001 -1.103289 0.874805 26 1 0 -6.494106 -0.540307 1.466905 27 1 0 -7.201097 1.283752 -0.759280 28 1 0 -5.543275 2.815607 -0.841162 29 1 0 -2.256815 -0.193651 -2.058882 30 1 0 -4.713326 -0.213575 -2.058155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521612 0.000000 3 C 2.466468 1.529109 0.000000 4 C 3.064535 2.627429 1.466977 0.000000 5 C 2.651729 2.884581 2.486165 1.542426 0.000000 6 C 1.535647 2.532052 2.864181 2.654716 1.543426 7 H 1.096285 2.165347 3.435430 4.081652 3.499589 8 H 3.744919 3.476921 2.141856 1.103164 2.188402 9 H 3.470706 3.905473 3.341646 2.160274 1.103063 10 H 2.162870 3.138669 3.732898 3.479844 2.151489 11 C 3.084207 2.683333 3.205707 4.562387 5.107780 12 C 4.482127 3.939483 4.001804 5.323427 6.157104 13 C 5.092891 4.250360 3.803064 5.004052 6.156280 14 C 4.540391 3.565948 2.660612 3.673521 4.994885 15 C 3.195773 2.113944 1.340480 2.659136 3.798108 16 C 2.681857 1.583862 2.113238 3.567691 4.251219 17 H 3.414666 3.169357 4.049719 5.403913 5.760304 18 H 4.830446 4.590321 4.574179 5.751502 6.499736 19 H 5.870712 5.178139 4.584559 5.625079 6.803864 20 H 4.883768 4.146439 2.993896 3.639354 4.983010 21 H 5.301711 4.120295 3.158198 4.043437 5.482640 22 H 5.776188 4.740158 4.397828 5.651756 6.855008 23 H 5.243054 4.634160 4.883757 6.272831 7.087571 24 H 2.612647 2.742416 3.166953 4.301352 4.651693 25 H 1.120642 2.153924 2.742641 3.427323 3.230571 26 H 2.147787 3.375215 3.537346 3.228802 2.158533 27 H 3.228501 3.261492 3.059217 2.154558 1.112332 28 H 3.923413 3.214622 2.104337 1.118767 2.176889 29 H 3.520719 2.261069 2.882530 4.305791 5.024076 30 H 2.189251 1.106326 2.251623 3.098077 3.188983 6 7 8 9 10 6 C 0.000000 7 H 2.184877 0.000000 8 H 3.270203 4.822258 0.000000 9 H 2.149551 4.305759 2.302377 0.000000 10 H 1.108588 2.314482 4.200026 2.679477 0.000000 11 C 4.483856 3.411866 4.925698 5.895483 5.244258 12 C 5.751820 4.923206 5.455781 6.852281 6.617144 13 C 6.137859 5.749708 4.998760 6.806091 7.079036 14 C 5.294806 5.387902 3.633911 5.612576 6.260761 15 C 3.986634 4.044452 2.993558 4.579683 4.883694 16 C 3.937350 3.171708 4.157241 5.182838 4.643810 17 H 4.927369 3.387456 5.874110 6.595216 5.516665 18 H 6.012831 5.284013 5.721992 7.059883 6.926988 19 H 6.822460 6.572990 5.417345 7.324436 7.824607 20 H 5.406359 5.835799 3.268804 5.396776 6.449138 21 H 5.981392 6.129044 4.058168 6.129478 6.881933 22 H 6.882621 6.346084 5.754096 7.587779 7.752919 23 H 6.616450 5.516026 6.484123 7.846234 7.398204 24 H 3.887749 3.038851 4.545851 5.301117 4.718858 25 H 2.170918 1.773272 3.819778 3.841126 2.984456 26 H 1.108230 2.728653 3.517295 2.247795 1.768287 27 H 2.163427 3.869092 2.969956 1.772995 2.253011 28 H 3.487249 4.846805 1.770555 2.743224 4.104587 29 H 4.774431 3.804911 4.984865 6.025784 5.336569 30 H 2.946553 2.463064 4.111907 4.286221 3.205933 11 12 13 14 15 11 C 0.000000 12 C 1.535127 0.000000 13 C 2.649888 1.543743 0.000000 14 C 3.062924 2.659149 1.542993 0.000000 15 C 2.477469 2.878272 2.490640 1.466120 0.000000 16 C 1.519085 2.528060 2.883797 2.627695 1.533011 17 H 1.097161 2.185257 3.505260 4.085009 3.445961 18 H 2.148598 1.107951 2.159153 3.245331 3.569751 19 H 3.463764 2.150360 1.102883 2.159527 3.344974 20 H 3.732387 3.271902 2.187886 1.103920 2.138950 21 H 3.932573 3.491372 2.175554 1.118947 2.107115 22 H 3.236468 2.162419 1.112853 2.154061 3.061535 23 H 2.163132 1.108956 2.152143 3.476945 3.732845 24 H 1.121027 2.170875 3.218677 3.416403 2.754012 25 H 2.610997 3.881866 4.623304 4.262970 3.148708 26 H 4.820916 5.995592 6.450928 5.688011 4.534600 27 H 5.778494 6.892547 6.857287 5.653321 4.395756 28 H 5.307707 5.998635 5.492005 4.054451 3.153501 29 H 2.188127 2.934954 3.184986 3.094509 2.243842 30 H 3.512439 4.770576 5.031651 4.322138 2.895073 16 17 18 19 20 16 C 0.000000 17 H 2.164640 0.000000 18 H 3.379539 2.719395 0.000000 19 H 3.901372 4.306044 2.245149 0.000000 20 H 3.468980 4.813330 3.533503 2.300524 0.000000 21 H 3.232101 4.864095 4.192609 2.736009 1.770157 22 H 3.270002 3.888615 2.955889 1.772906 2.970394 23 H 3.123222 2.319771 1.767497 2.690873 4.200562 24 H 2.153754 1.772831 2.272119 3.819953 3.792763 25 H 2.733679 3.045950 4.012377 5.260885 4.483938 26 H 4.573797 5.285500 6.054301 6.995373 5.629182 27 H 4.734098 6.339073 7.351479 7.590677 5.755860 28 H 4.106075 6.124192 6.545590 6.149785 4.092078 29 H 1.106231 2.469318 3.956016 4.281262 4.104104 30 H 2.262029 3.785308 5.530743 6.031087 4.995737 21 22 23 24 25 21 H 0.000000 22 H 2.256366 0.000000 23 H 4.098656 2.246802 0.000000 24 H 4.431826 4.038175 2.991399 0.000000 25 H 5.191318 5.444614 4.720867 1.804498 0.000000 26 H 6.490471 7.313685 6.917098 4.005751 2.265557 27 H 5.982027 7.434562 7.746924 5.460120 4.039944 28 H 4.122121 5.974640 6.874793 5.217007 4.433190 29 H 3.384113 3.186899 3.177539 3.085023 3.734451 30 H 4.659295 5.336961 5.314328 3.733601 3.082902 26 27 28 29 30 26 H 0.000000 27 H 2.963601 0.000000 28 H 4.182513 2.258685 0.000000 29 H 5.523222 5.321429 4.619447 0.000000 30 H 3.962825 3.180892 3.368358 2.456592 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534196 -1.473065 -0.129858 2 6 0 0.790221 -0.628414 0.894041 3 6 0 0.676087 0.791472 0.338099 4 6 0 1.846707 1.574937 -0.071602 5 6 0 3.082497 0.674772 -0.275569 6 6 0 2.867397 -0.830587 -0.539748 7 1 0 1.685721 -2.491008 0.247861 8 1 0 1.649959 2.172806 -0.977589 9 1 0 3.670460 1.077825 -1.117349 10 1 0 3.692878 -1.374613 -0.038165 11 6 0 -1.549964 -1.470762 -0.113064 12 6 0 -2.884356 -0.825391 -0.512449 13 6 0 -3.073752 0.690129 -0.287788 14 6 0 -1.826684 1.579617 -0.102152 15 6 0 -0.664361 0.799485 0.333633 16 6 0 -0.793626 -0.621532 0.894101 17 1 0 -1.701630 -2.486115 0.273999 18 1 0 -3.049874 -1.033458 -1.588026 19 1 0 -3.653940 1.081970 -1.139958 20 1 0 -1.618398 2.147742 -1.025456 21 1 0 -2.050338 2.348496 0.679415 22 1 0 -3.713005 0.824574 0.613169 23 1 0 -3.705000 -1.343594 0.024014 24 1 0 -0.915792 -1.579370 -1.031069 25 1 0 0.888655 -1.569804 -1.040767 26 1 0 3.004260 -1.008073 -1.625079 27 1 0 3.721388 0.777096 0.629213 28 1 0 2.071262 2.315700 0.736164 29 1 0 -1.229582 -0.696003 1.908075 30 1 0 1.226799 -0.728138 1.905679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115077 0.6586712 0.5449807 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 416.3891701456 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002714 -0.000091 0.000954 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) = 0.209136525384E-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 0.006099297 0.002447500 0.002001927 2 6 -0.000131222 -0.004104963 -0.001515179 3 6 -0.004023097 0.004090201 -0.002083923 4 6 -0.000115277 0.001862362 -0.004176315 5 6 -0.000796453 -0.000463541 -0.004245129 6 6 -0.002563385 -0.000166032 0.001762583 7 1 -0.001585319 -0.003218070 -0.000748250 8 1 0.001821425 -0.000304854 0.002044319 9 1 -0.001945775 0.001626708 0.000770687 10 1 0.000041985 -0.000275519 0.000211358 11 6 -0.005965605 0.002067799 0.002991853 12 6 0.002660719 0.000086954 0.001461432 13 6 0.000756923 -0.000334258 -0.004553941 14 6 0.000536301 0.002800289 -0.003932634 15 6 0.004585478 0.000574370 -0.001269587 16 6 -0.000405498 -0.001349899 -0.002092297 17 1 0.001551884 -0.002871329 -0.000741093 18 1 0.000343525 -0.000649205 0.000438300 19 1 0.001917992 0.001570590 0.000920352 20 1 -0.001753787 -0.000396765 0.001911596 21 1 0.000022013 -0.000335188 0.002860553 22 1 -0.000730719 -0.000715123 0.001633523 23 1 -0.000205023 -0.000208075 0.000205586 24 1 0.001859560 -0.000898243 -0.002480236 25 1 -0.001908582 -0.001104690 -0.002291623 26 1 -0.000421570 -0.000615671 0.000380398 27 1 0.000657063 -0.000694282 0.001495019 28 1 -0.000300238 -0.000055645 0.002938094 29 1 -0.001564275 0.000385813 0.002862344 30 1 0.001561657 0.001248766 0.003240288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006099297 RMS 0.002134426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003676049 RMS 0.000971427 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= -1.20D-03 DEPred=-7.34D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 5.0454D+00 2.7211D+00 Trust test= 1.64D+00 RLast= 9.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.01353 0.01561 0.02145 0.02177 Eigenvalues --- 0.02243 0.02289 0.02418 0.03201 0.03753 Eigenvalues --- 0.03784 0.03830 0.03915 0.04647 0.04655 Eigenvalues --- 0.05114 0.05245 0.05326 0.05875 0.06040 Eigenvalues --- 0.06061 0.06232 0.06365 0.06411 0.06664 Eigenvalues --- 0.06882 0.06896 0.07075 0.07892 0.08257 Eigenvalues --- 0.08562 0.09112 0.09206 0.09917 0.09979 Eigenvalues --- 0.10091 0.10131 0.10131 0.10163 0.10218 Eigenvalues --- 0.10554 0.10621 0.12440 0.12637 0.13112 Eigenvalues --- 0.13200 0.13251 0.17905 0.18701 0.21135 Eigenvalues --- 0.21538 0.21669 0.22691 0.33179 0.34082 Eigenvalues --- 0.37126 0.37227 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37244 0.37259 0.37328 Eigenvalues --- 0.37730 0.40228 0.41212 0.41734 0.42227 Eigenvalues --- 0.42897 0.44769 0.45757 0.46139 0.46457 Eigenvalues --- 0.46463 0.46713 0.58380 0.85406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.20560222D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72648 0.00000 0.00360 0.00090 0.26902 Iteration 1 RMS(Cart)= 0.10742562 RMS(Int)= 0.00564058 Iteration 2 RMS(Cart)= 0.00776904 RMS(Int)= 0.00043456 Iteration 3 RMS(Cart)= 0.00002628 RMS(Int)= 0.00043392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87543 0.00058 -0.00434 0.00311 -0.00112 2.87431 R2 2.90195 0.00327 0.00572 -0.00656 -0.00038 2.90157 R3 2.07168 0.00346 0.00892 -0.01249 -0.00357 2.06810 R4 2.11771 -0.00285 -0.00743 0.00621 -0.00122 2.11648 R5 2.88960 0.00255 0.00272 0.00548 0.00812 2.89772 R6 2.99307 0.00023 0.00118 -0.01069 -0.00940 2.98366 R7 2.09065 -0.00368 -0.00437 0.00808 0.00371 2.09437 R8 2.77219 0.00054 -0.00146 0.00377 0.00189 2.77408 R9 2.53314 0.00338 0.00259 -0.00431 -0.00182 2.53132 R10 2.91476 0.00237 0.00164 -0.00239 -0.00106 2.91370 R11 2.08468 0.00186 0.00540 -0.00750 -0.00210 2.08258 R12 2.11416 -0.00207 -0.00571 0.00707 0.00135 2.11552 R13 2.91665 0.00220 0.00115 -0.00016 0.00119 2.91784 R14 2.08449 0.00221 0.00541 -0.00512 0.00028 2.08477 R15 2.10200 -0.00167 -0.00373 0.00326 -0.00048 2.10153 R16 2.09493 0.00000 0.00051 -0.00166 -0.00114 2.09378 R17 2.09425 0.00053 0.00110 0.00076 0.00186 2.09611 R18 2.90097 0.00327 0.00597 -0.00661 -0.00023 2.90074 R19 2.87065 0.00094 -0.00200 -0.00155 -0.00347 2.86719 R20 2.07333 0.00312 0.00799 -0.01117 -0.00318 2.07015 R21 2.11843 -0.00298 -0.00783 0.00675 -0.00108 2.11736 R22 2.91725 0.00195 0.00097 0.00003 0.00121 2.91846 R23 2.09372 0.00061 0.00127 0.00045 0.00172 2.09544 R24 2.09562 -0.00016 0.00008 -0.00143 -0.00135 2.09427 R25 2.91583 0.00198 0.00121 -0.00195 -0.00096 2.91488 R26 2.08415 0.00226 0.00549 -0.00507 0.00042 2.08457 R27 2.10299 -0.00183 -0.00412 0.00372 -0.00039 2.10259 R28 2.77056 0.00090 -0.00052 0.00238 0.00147 2.77203 R29 2.08611 0.00174 0.00481 -0.00614 -0.00133 2.08477 R30 2.11450 -0.00220 -0.00591 0.00707 0.00115 2.11566 R31 2.89697 0.00134 -0.00116 0.00902 0.00777 2.90474 R32 2.09047 -0.00326 -0.00464 0.00949 0.00486 2.09533 A1 1.95180 -0.00014 0.00743 -0.03205 -0.02502 1.92677 A2 1.92962 0.00070 -0.00365 0.01332 0.00991 1.93953 A3 1.88939 0.00047 0.00969 -0.00904 0.00103 1.89042 A4 1.93954 -0.00078 -0.01518 0.02799 0.01306 1.95260 A5 1.89574 0.00011 0.00546 -0.00583 0.00011 1.89585 A6 1.85410 -0.00035 -0.00432 0.00625 0.00169 1.85579 A7 1.88315 0.00059 0.01240 -0.02982 -0.01767 1.86548 A8 2.08446 0.00023 0.00027 0.00692 0.00796 2.09242 A9 1.95231 -0.00010 0.00344 0.00232 0.00500 1.95732 A10 1.49205 0.00033 -0.00005 0.00183 0.00172 1.49377 A11 2.03265 -0.00086 -0.01368 0.00155 -0.01186 2.02079 A12 1.97683 -0.00015 -0.00398 0.01338 0.00920 1.98603 A13 2.13874 0.00034 0.00864 -0.01727 -0.00948 2.12926 A14 1.65229 -0.00076 -0.00141 -0.00054 -0.00189 1.65040 A15 2.48789 0.00039 -0.00941 0.01954 0.01149 2.49938 A16 1.94399 0.00000 0.00145 -0.01541 -0.01600 1.92799 A17 1.95680 -0.00103 -0.01125 0.01646 0.00595 1.96275 A18 1.88824 0.00089 0.01039 -0.00869 0.00246 1.89070 A19 1.92899 0.00077 -0.00316 0.00528 0.00271 1.93170 A20 1.89767 -0.00048 0.00436 0.00222 0.00755 1.90522 A21 1.84410 -0.00013 -0.00155 0.00034 -0.00166 1.84245 A22 2.07166 0.00008 0.00487 -0.02073 -0.01739 2.05427 A23 1.89097 -0.00006 -0.00552 0.01042 0.00537 1.89634 A24 1.87437 0.00017 0.00564 -0.00143 0.00474 1.87911 A25 1.87554 0.00008 -0.00124 0.00247 0.00168 1.87721 A26 1.88493 0.00004 0.00134 0.00427 0.00626 1.89119 A27 1.85560 -0.00037 -0.00667 0.00786 0.00090 1.85650 A28 2.07529 -0.00029 0.00892 -0.02804 -0.01980 2.05549 A29 1.89693 0.00008 -0.00635 0.01525 0.00919 1.90611 A30 1.87718 -0.00011 -0.00036 0.00444 0.00429 1.88147 A31 1.87278 0.00011 -0.00013 0.00424 0.00428 1.87706 A32 1.88244 0.00048 -0.00017 0.00429 0.00440 1.88684 A33 1.84684 -0.00027 -0.00335 0.00272 -0.00073 1.84611 A34 1.95008 -0.00007 0.00687 -0.03091 -0.02470 1.92538 A35 1.93979 -0.00080 -0.01503 0.02695 0.01226 1.95205 A36 1.89591 0.00014 0.00582 -0.00679 -0.00044 1.89547 A37 1.93081 0.00064 -0.00375 0.01367 0.01030 1.94111 A38 1.89171 0.00037 0.00883 -0.00610 0.00311 1.89482 A39 1.85192 -0.00026 -0.00319 0.00378 0.00030 1.85222 A40 2.07316 -0.00010 0.00918 -0.02769 -0.01937 2.05379 A41 1.87913 -0.00021 -0.00118 0.00569 0.00477 1.88390 A42 1.89752 -0.00003 -0.00633 0.01458 0.00860 1.90613 A43 1.88316 0.00042 -0.00041 0.00400 0.00395 1.88712 A44 1.87293 0.00010 0.00006 0.00444 0.00469 1.87762 A45 1.84555 -0.00020 -0.00267 0.00171 -0.00108 1.84447 A46 2.07634 -0.00024 0.00294 -0.01765 -0.01610 2.06024 A47 1.87642 0.00013 -0.00145 0.00219 0.00122 1.87764 A48 1.88273 0.00016 0.00215 0.00384 0.00649 1.88922 A49 1.88948 0.00003 -0.00484 0.00810 0.00368 1.89316 A50 1.87257 0.00028 0.00622 -0.00159 0.00511 1.87768 A51 1.85505 -0.00040 -0.00636 0.00773 0.00110 1.85615 A52 1.94955 -0.00011 -0.00060 -0.01133 -0.01397 1.93558 A53 1.92681 0.00076 -0.00256 0.00270 0.00083 1.92765 A54 1.89506 -0.00029 0.00552 0.00155 0.00786 1.90291 A55 1.95289 -0.00092 -0.00971 0.01398 0.00492 1.95782 A56 1.89281 0.00070 0.00853 -0.00564 0.00369 1.89650 A57 1.84240 -0.00012 -0.00081 -0.00113 -0.00235 1.84005 A58 2.49301 -0.00044 -0.01224 0.02324 0.01227 2.50528 A59 1.64843 -0.00044 0.00088 -0.00208 -0.00117 1.64726 A60 2.13537 0.00087 0.01020 -0.02018 -0.01113 2.12424 A61 2.08913 -0.00011 -0.00128 0.01178 0.01115 2.10028 A62 1.49040 0.00087 0.00058 0.00077 0.00134 1.49174 A63 1.97559 -0.00022 -0.00425 0.00670 0.00217 1.97776 A64 1.89419 0.00006 0.00630 -0.01953 -0.01360 1.88059 A65 1.95397 0.00017 0.00201 0.00336 0.00498 1.95895 A66 2.01611 -0.00070 -0.00351 -0.00750 -0.01079 2.00532 D1 0.92023 -0.00044 -0.04739 0.13249 0.08498 1.00521 D2 2.57842 0.00039 -0.03986 0.11956 0.07937 2.65779 D3 -1.33740 0.00030 -0.04183 0.15209 0.11032 -1.22708 D4 3.09139 -0.00104 -0.06443 0.15543 0.09092 -3.10087 D5 -1.53361 -0.00021 -0.05690 0.14249 0.08532 -1.44829 D6 0.83376 -0.00030 -0.05887 0.17503 0.11626 0.95002 D7 -1.16756 -0.00080 -0.06611 0.16503 0.09907 -1.06848 D8 0.49063 0.00003 -0.05858 0.15209 0.09347 0.58410 D9 2.85800 -0.00006 -0.06055 0.18463 0.12442 2.98241 D10 -0.33232 0.00011 0.01964 -0.06183 -0.04217 -0.37449 D11 1.81533 0.00009 0.02056 -0.06398 -0.04340 1.77193 D12 -2.47597 -0.00024 0.01343 -0.05093 -0.03739 -2.51335 D13 -2.49792 -0.00012 0.03021 -0.07643 -0.04618 -2.54410 D14 -0.35027 -0.00014 0.03113 -0.07859 -0.04741 -0.39769 D15 1.64162 -0.00047 0.02400 -0.06554 -0.04140 1.60022 D16 1.75173 0.00067 0.04075 -0.09645 -0.05584 1.69590 D17 -2.38381 0.00066 0.04167 -0.09861 -0.05707 -2.44087 D18 -0.39192 0.00033 0.03454 -0.08556 -0.05105 -0.44297 D19 -0.97989 0.00051 0.01894 -0.01454 0.00441 -0.97548 D20 2.08318 0.00029 0.00296 0.00276 0.00631 2.08950 D21 -3.06563 0.00010 0.01734 -0.01969 -0.00293 -3.06856 D22 -0.00255 -0.00011 0.00136 -0.00239 -0.00103 -0.00358 D23 1.23165 0.00021 0.02333 -0.03589 -0.01253 1.21912 D24 -1.98846 0.00000 0.00736 -0.01858 -0.01063 -1.99909 D25 0.01452 -0.00023 -0.00805 0.01385 0.00573 0.02025 D26 -1.88314 -0.00078 -0.01551 0.03471 0.01954 -1.86360 D27 2.37853 -0.00037 -0.01146 0.04178 0.03050 2.40904 D28 1.89989 0.00066 0.00627 -0.01879 -0.01291 1.88698 D29 0.00223 0.00010 -0.00120 0.00207 0.00089 0.00312 D30 -2.01928 0.00051 0.00286 0.00915 0.01186 -2.00742 D31 -2.34278 -0.00016 -0.00912 -0.01454 -0.02397 -2.36675 D32 2.04274 -0.00072 -0.01659 0.00632 -0.01016 2.03258 D33 0.02123 -0.00030 -0.01254 0.01340 0.00081 0.02204 D34 0.30074 -0.00077 0.03259 -0.15675 -0.12389 0.17685 D35 2.47259 -0.00054 0.02141 -0.14912 -0.12803 2.34456 D36 -1.78398 -0.00074 0.01926 -0.14474 -0.12515 -1.90912 D37 -2.71195 -0.00035 0.05641 -0.18195 -0.12507 -2.83701 D38 -0.54009 -0.00011 0.04523 -0.17433 -0.12921 -0.66930 D39 1.48652 -0.00031 0.04307 -0.16994 -0.12633 1.36020 D40 -3.00528 0.00013 0.00732 -0.00499 0.00298 -3.00230 D41 0.00263 0.00012 -0.00141 0.00245 0.00105 0.00368 D42 0.02737 -0.00020 -0.01167 0.01508 0.00334 0.03071 D43 3.03528 -0.00021 -0.02040 0.02251 0.00141 3.03669 D44 0.37719 0.00022 -0.05945 0.21940 0.15981 0.53700 D45 2.52068 0.00033 -0.06234 0.21628 0.15377 2.67444 D46 -1.76480 -0.00004 -0.07004 0.22986 0.15994 -1.60486 D47 -1.81023 0.00099 -0.04374 0.20538 0.16180 -1.64843 D48 0.33325 0.00110 -0.04663 0.20226 0.15576 0.48901 D49 2.33097 0.00073 -0.05433 0.21584 0.16193 2.49290 D50 2.45629 0.00100 -0.04260 0.20075 0.15789 2.61418 D51 -1.68340 0.00111 -0.04549 0.19763 0.15185 -1.53156 D52 0.31431 0.00074 -0.05320 0.21122 0.15802 0.47233 D53 -0.35947 0.00002 0.03576 -0.11896 -0.08301 -0.44248 D54 -2.51901 0.00004 0.03791 -0.12260 -0.08452 -2.60353 D55 1.78158 0.00007 0.04191 -0.12988 -0.08792 1.69366 D56 -2.51062 -0.00002 0.04078 -0.11998 -0.07902 -2.58964 D57 1.61303 0.00000 0.04292 -0.12362 -0.08053 1.53249 D58 -0.36958 0.00003 0.04693 -0.13090 -0.08393 -0.45351 D59 1.77725 0.00035 0.04847 -0.13244 -0.08402 1.69323 D60 -0.38230 0.00037 0.05062 -0.13608 -0.08553 -0.46783 D61 -2.36490 0.00040 0.05462 -0.14336 -0.08893 -2.45383 D62 0.35814 -0.00005 -0.01925 0.06418 0.04477 0.40291 D63 2.50289 0.00027 -0.01393 0.05417 0.04005 2.54294 D64 -1.78861 -0.00009 -0.02068 0.06639 0.04563 -1.74297 D65 2.52421 0.00014 -0.03018 0.07926 0.04894 2.57315 D66 -1.61422 0.00045 -0.02486 0.06925 0.04422 -1.57000 D67 0.37747 0.00010 -0.03160 0.08147 0.04980 0.42727 D68 -1.72784 -0.00056 -0.03910 0.09509 0.05607 -1.67176 D69 0.41691 -0.00024 -0.03378 0.08508 0.05135 0.46826 D70 2.40860 -0.00059 -0.04052 0.09730 0.05693 2.46553 D71 -2.59088 -0.00054 0.03741 -0.11810 -0.08036 -2.67124 D72 -0.92629 0.00051 0.04142 -0.12437 -0.08277 -1.00906 D73 1.31953 -0.00024 0.04337 -0.14702 -0.10370 1.21582 D74 1.52120 0.00008 0.05469 -0.14073 -0.08576 1.43543 D75 -3.09740 0.00113 0.05870 -0.14700 -0.08818 3.09761 D76 -0.85158 0.00038 0.06065 -0.16965 -0.10911 -0.96069 D77 -0.50243 -0.00017 0.05556 -0.14929 -0.09373 -0.59616 D78 1.16216 0.00088 0.05956 -0.15556 -0.09615 1.06601 D79 -2.87521 0.00012 0.06152 -0.17821 -0.11708 -2.99229 D80 0.33311 0.00000 -0.03070 0.10587 0.07500 0.40811 D81 2.48646 -0.00002 -0.03640 0.10572 0.06922 2.55568 D82 -1.80269 -0.00034 -0.04344 0.11766 0.07433 -1.72837 D83 -1.80964 0.00000 -0.03568 0.11512 0.07936 -1.73028 D84 0.34371 -0.00002 -0.04138 0.11497 0.07358 0.41729 D85 2.33775 -0.00035 -0.04843 0.12691 0.07869 2.41643 D86 2.49201 -0.00002 -0.03244 0.10906 0.07638 2.56840 D87 -1.63782 -0.00004 -0.03814 0.10891 0.07061 -1.56722 D88 0.35621 -0.00037 -0.04518 0.12085 0.07571 0.43192 D89 -0.37821 -0.00032 0.05750 -0.21365 -0.15585 -0.53407 D90 1.80659 -0.00102 0.04275 -0.20174 -0.15903 1.64756 D91 -2.46468 -0.00092 0.04349 -0.20073 -0.15689 -2.62157 D92 -2.52512 -0.00034 0.06152 -0.21044 -0.14869 -2.67381 D93 -0.34031 -0.00105 0.04677 -0.19854 -0.15187 -0.49218 D94 1.67161 -0.00094 0.04751 -0.19753 -0.14973 1.52188 D95 1.76263 -0.00003 0.06825 -0.22260 -0.15439 1.60824 D96 -2.33575 -0.00074 0.05350 -0.21070 -0.15757 -2.49332 D97 -0.32383 -0.00063 0.05424 -0.20969 -0.15543 -0.47926 D98 2.71296 0.00047 -0.05207 0.17825 0.12578 2.83874 D99 -0.27069 0.00058 -0.04038 0.16743 0.12697 -0.14372 D100 0.54269 0.00025 -0.04130 0.17272 0.13155 0.67424 D101 -2.44096 0.00036 -0.02961 0.16190 0.13274 -2.30822 D102 -1.48244 0.00049 -0.03980 0.16960 0.12933 -1.35311 D103 1.81709 0.00060 -0.02811 0.15879 0.13052 1.94761 D104 -0.00254 -0.00011 0.00136 -0.00238 -0.00103 -0.00357 D105 -2.09372 -0.00030 0.00185 -0.01318 -0.01193 -2.10565 D106 1.97906 -0.00002 -0.00348 0.00457 0.00074 1.97980 D107 3.04361 -0.00023 -0.00759 0.00708 -0.00017 3.04344 D108 0.95243 -0.00041 -0.00710 -0.00373 -0.01106 0.94137 D109 -1.25798 -0.00014 -0.01243 0.01402 0.00160 -1.25637 Item Value Threshold Converged? Maximum Force 0.003676 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.457508 0.001800 NO RMS Displacement 0.108327 0.001200 NO Predicted change in Energy=-6.860840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.034122 -0.973752 0.030807 2 6 0 -4.274877 -0.134171 -0.985141 3 6 0 -4.156347 1.277035 -0.397106 4 6 0 -5.334223 2.047017 0.020865 5 6 0 -6.591054 1.153873 0.017758 6 6 0 -6.405132 -0.347933 0.324535 7 1 0 -5.122993 -2.012141 -0.303178 8 1 0 -5.198006 2.523718 1.005100 9 1 0 -7.311702 1.556320 0.749730 10 1 0 -7.185865 -0.901983 -0.233239 11 6 0 -1.930982 -0.990280 0.008881 12 6 0 -0.554093 -0.374106 0.293043 13 6 0 -0.379222 1.139154 0.038918 14 6 0 -1.639518 2.028261 0.059045 15 6 0 -2.816848 1.277455 -0.390366 16 6 0 -2.695993 -0.135264 -0.983969 17 1 0 -1.850135 -2.025800 -0.339311 18 1 0 -0.301241 -0.577287 1.353397 19 1 0 0.331454 1.523225 0.790097 20 1 0 -1.784035 2.469339 1.059867 21 1 0 -1.484329 2.897104 -0.629749 22 1 0 0.109915 1.271790 -0.951602 23 1 0 0.213389 -0.904811 -0.304890 24 1 0 -2.510115 -1.028562 0.967297 25 1 0 -4.441172 -0.998138 0.980650 26 1 0 -6.629069 -0.510695 1.398647 27 1 0 -7.071301 1.250572 -0.980607 28 1 0 -5.479697 2.888564 -0.702929 29 1 0 -2.256383 -0.178209 -2.000995 30 1 0 -4.721262 -0.198645 -1.997511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521019 0.000000 3 C 2.453496 1.533408 0.000000 4 C 3.035655 2.625232 1.467980 0.000000 5 C 2.636473 2.833644 2.472869 1.541863 0.000000 6 C 1.535445 2.509767 2.866761 2.640994 1.544053 7 H 1.094393 2.170517 3.429564 4.077547 3.504547 8 H 3.634336 3.446390 2.146032 1.102051 2.189041 9 H 3.479293 3.884565 3.368902 2.163897 1.103213 10 H 2.169071 3.103021 3.735365 3.491382 2.154841 11 C 3.103262 2.686047 3.202779 4.561510 5.129693 12 C 4.527583 3.941518 4.022289 5.365218 6.233410 13 C 5.111999 4.224474 3.804707 5.037516 6.211885 14 C 4.531690 3.565327 2.665866 3.694949 5.028316 15 C 3.187730 2.114781 1.339516 2.664304 3.798219 16 C 2.683222 1.578885 2.114623 3.568235 4.223367 17 H 3.373657 3.142408 4.028730 5.371818 5.719626 18 H 4.930172 4.631943 4.622187 5.830396 6.659023 19 H 5.966643 5.207372 4.648701 5.741600 6.975245 20 H 4.845297 4.143021 3.028567 3.723132 5.091549 21 H 5.293476 4.135467 3.133436 3.995951 5.434773 22 H 5.698131 4.604808 4.302148 5.584380 6.771746 23 H 5.258690 4.604472 4.885033 6.292488 7.116370 24 H 2.692700 2.779629 3.144432 4.281414 4.724268 25 H 1.119994 2.153702 2.675024 3.315373 3.190659 26 H 2.151573 3.371415 3.540490 3.180692 2.163120 27 H 3.181300 3.120500 2.972899 2.157478 1.112080 28 H 3.956563 3.266216 2.107560 1.119483 2.182581 29 H 3.532272 2.260137 2.880982 4.302633 4.963787 30 H 2.193798 1.108291 2.249013 3.081000 3.063778 6 7 8 9 10 6 C 0.000000 7 H 2.192599 0.000000 8 H 3.188526 4.721359 0.000000 9 H 2.151474 4.316593 2.338543 0.000000 10 H 1.107983 2.343669 4.149758 2.650531 0.000000 11 C 4.531034 3.366083 4.900417 5.998848 5.261199 12 C 5.851182 4.890142 5.519994 7.042754 6.673532 13 C 6.213259 5.705353 5.105996 6.981300 7.111307 14 C 5.331778 5.347023 3.715284 5.733537 6.279627 15 C 4.003593 4.018377 3.028269 4.645568 4.884972 16 C 3.938924 3.142686 4.157722 5.212671 4.616319 17 H 4.899379 3.273085 5.806357 6.621654 5.453827 18 H 6.194243 5.296446 5.806535 7.352772 7.072545 19 H 7.007109 6.591286 5.623357 7.643334 7.964856 20 H 5.461893 5.752408 3.414843 5.611140 6.497515 21 H 5.971199 6.119412 4.074745 6.136688 6.862783 22 H 6.833583 6.211922 5.793965 7.619441 7.646550 23 H 6.671664 5.450060 6.538660 7.987263 7.399601 24 H 4.005940 3.067354 4.454759 5.457489 4.829073 25 H 2.170344 1.772370 3.602341 3.849483 3.002684 26 H 1.109215 2.723750 3.377941 2.271482 1.768101 27 H 2.168501 3.860067 3.012170 1.773511 2.281486 28 H 3.519521 4.929904 1.769132 2.690973 4.183283 29 H 4.759098 3.803070 4.999016 6.010934 5.286644 30 H 2.872212 2.514145 4.080958 4.163846 3.111528 11 12 13 14 15 11 C 0.000000 12 C 1.535006 0.000000 13 C 2.635024 1.544382 0.000000 14 C 3.032995 2.646559 1.542486 0.000000 15 C 2.467141 2.883533 2.478998 1.466896 0.000000 16 C 1.517249 2.505103 2.835113 2.623901 1.537122 17 H 1.095479 2.192645 3.510495 4.079027 3.442184 18 H 2.152752 1.108858 2.163356 3.202377 3.578974 19 H 3.470825 2.152004 1.103105 2.161997 3.371306 20 H 3.618720 3.191545 2.187517 1.103214 2.142537 21 H 3.964732 3.523875 2.181459 1.119557 2.110964 22 H 3.194487 2.167723 1.112644 2.157353 2.980093 23 H 2.168889 1.108242 2.155733 3.488356 3.735228 24 H 1.120456 2.170012 3.178299 3.305606 2.693520 25 H 2.691738 3.996449 4.685544 4.225839 3.113911 26 H 4.922751 6.176274 6.605411 5.756427 4.575050 27 H 5.694154 6.836356 6.770211 5.584795 4.295285 28 H 5.305232 5.991541 5.442942 4.008453 3.127960 29 H 2.192019 2.863351 3.069271 3.081038 2.242142 30 H 3.526749 4.758437 4.978961 4.322693 2.896304 16 17 18 19 20 16 C 0.000000 17 H 2.169144 0.000000 18 H 3.375426 2.713397 0.000000 19 H 3.881151 4.316303 2.264898 0.000000 20 H 3.434078 4.708327 3.400996 2.333068 0.000000 21 H 3.284639 4.945012 4.171805 2.683388 1.768504 22 H 3.139103 3.884688 2.983481 1.773645 3.011176 23 H 3.085102 2.348602 1.766928 2.666139 4.151766 24 H 2.154059 1.771237 2.287323 3.823289 3.573665 25 H 2.765851 3.084130 4.177928 5.401069 4.369217 26 H 4.613773 5.306058 6.328340 7.277091 5.698222 27 H 4.589539 6.197293 7.390694 7.616463 5.796904 28 H 4.119652 6.120205 6.561784 6.153272 4.115959 29 H 1.108802 2.517900 3.903049 4.169169 4.074494 30 H 2.265612 3.785695 5.559545 6.022087 5.009291 21 22 23 24 25 21 H 0.000000 22 H 2.299314 0.000000 23 H 4.176402 2.273002 0.000000 24 H 4.360464 3.979742 3.008529 0.000000 25 H 5.148710 5.440457 4.829727 1.931343 0.000000 26 H 6.495832 7.356278 7.062337 4.173732 2.280179 27 H 5.835102 7.181305 7.626858 5.458315 3.977538 28 H 3.996047 5.824050 6.852690 5.191527 4.361127 29 H 3.454552 2.966999 3.082936 3.098102 3.786264 30 H 4.683179 5.157167 5.264448 3.790517 3.096302 26 27 28 29 30 26 H 0.000000 27 H 2.993073 0.000000 28 H 4.158443 2.300722 0.000000 29 H 5.548739 5.125040 4.634633 0.000000 30 H 3.907813 2.942279 3.432496 2.464966 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541798 -1.456076 -0.184433 2 6 0 0.787793 -0.626591 0.843638 3 6 0 0.676889 0.793371 0.275527 4 6 0 1.858857 1.562526 -0.132290 5 6 0 3.110656 0.662395 -0.142449 6 6 0 2.916150 -0.833893 -0.470155 7 1 0 1.625007 -2.499531 0.134899 8 1 0 1.724819 2.053747 -1.109661 9 1 0 3.833181 1.071027 -0.869124 10 1 0 3.694043 -1.400083 0.079335 11 6 0 -1.561375 -1.455514 -0.160925 12 6 0 -2.934927 -0.827704 -0.435610 13 6 0 -3.101171 0.682798 -0.160178 14 6 0 -1.835914 1.565021 -0.168567 15 6 0 -0.662590 0.801394 0.269578 16 6 0 -0.791073 -0.618815 0.843374 17 1 0 -1.647857 -2.495348 0.172753 18 1 0 -3.189452 -1.014565 -1.498562 19 1 0 -3.810061 1.081350 -0.905479 20 1 0 -1.689430 2.019282 -1.163187 21 1 0 -1.985874 2.424969 0.532438 22 1 0 -3.589054 0.804263 0.832392 23 1 0 -3.705072 -1.362436 0.155269 24 1 0 -0.982951 -1.483590 -1.120123 25 1 0 0.948240 -1.463807 -1.134178 26 1 0 3.138626 -0.982820 -1.546576 27 1 0 3.591943 0.742382 0.856894 28 1 0 2.009420 2.393006 0.603154 29 1 0 -1.230402 -0.673562 1.859954 30 1 0 1.234321 -0.707765 1.854742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9816449 0.6513229 0.5383820 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 416.6111661868 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001106 -0.000037 0.000253 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) = 0.195229278118E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.005789176 0.002983585 0.002182134 2 6 -0.000093857 -0.002238465 -0.001808800 3 6 -0.003743525 0.004153031 -0.002739163 4 6 0.000156565 0.002749838 -0.004977391 5 6 -0.001070500 -0.000446655 -0.003330965 6 6 -0.003632282 -0.000247700 0.003098442 7 1 -0.001902226 -0.003521158 -0.001005256 8 1 0.002036861 -0.000654558 0.002536556 9 1 -0.001906040 0.001740087 0.000194614 10 1 0.000261323 -0.000297716 0.000053209 11 6 -0.005400102 0.002321861 0.003764942 12 6 0.003649316 0.000025911 0.002758983 13 6 0.000949132 -0.000246316 -0.003737338 14 6 0.000400068 0.003944657 -0.004336996 15 6 0.004682638 0.000421871 -0.001944033 16 6 -0.001290055 0.000562079 -0.003605056 17 1 0.001860406 -0.003123687 -0.001084317 18 1 0.000135428 -0.000513546 -0.000134589 19 1 0.001979208 0.001674104 0.000327911 20 1 -0.002031433 -0.000755955 0.002267171 21 1 0.000708120 -0.001266523 0.003027825 22 1 -0.000740045 -0.000854302 0.001721730 23 1 -0.000363451 -0.000214438 0.000020722 24 1 0.001757984 -0.001516548 -0.002927630 25 1 -0.001904601 -0.001879585 -0.002616240 26 1 -0.000270896 -0.000460675 -0.000247808 27 1 0.000620531 -0.000809988 0.001554972 28 1 -0.001013034 -0.000907949 0.003218235 29 1 -0.002218319 -0.000633477 0.003804573 30 1 0.002593610 0.000012220 0.003963565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789176 RMS 0.002333412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004665859 RMS 0.001128624 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.39D-03 DEPred=-6.86D-04 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 9.86D-01 DXNew= 5.0454D+00 2.9576D+00 Trust test= 2.03D+00 RLast= 9.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.01357 0.01511 0.01724 0.02130 Eigenvalues --- 0.02189 0.02292 0.02507 0.03178 0.03634 Eigenvalues --- 0.03807 0.03923 0.03932 0.04747 0.04765 Eigenvalues --- 0.05165 0.05333 0.05447 0.05841 0.06052 Eigenvalues --- 0.06072 0.06253 0.06393 0.06453 0.06669 Eigenvalues --- 0.06882 0.06913 0.07024 0.07935 0.08171 Eigenvalues --- 0.08529 0.08916 0.08958 0.09800 0.09876 Eigenvalues --- 0.09948 0.09971 0.09997 0.10032 0.10192 Eigenvalues --- 0.10446 0.10469 0.11738 0.12581 0.13091 Eigenvalues --- 0.13105 0.13242 0.17914 0.18676 0.20985 Eigenvalues --- 0.21240 0.21445 0.22672 0.33058 0.34129 Eigenvalues --- 0.36885 0.37223 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37235 0.37269 0.37314 Eigenvalues --- 0.37714 0.37789 0.40433 0.41379 0.41617 Eigenvalues --- 0.42654 0.43237 0.45494 0.46112 0.46357 Eigenvalues --- 0.46459 0.46481 0.51820 0.81062 RFO step: Lambda=-1.85823264D-03 EMin= 9.77153048D-04 Quartic linear search produced a step of 0.40249. Iteration 1 RMS(Cart)= 0.05725444 RMS(Int)= 0.00173512 Iteration 2 RMS(Cart)= 0.00216261 RMS(Int)= 0.00058287 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00058287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87431 0.00140 -0.00045 -0.00277 -0.00327 2.87104 R2 2.90157 0.00381 -0.00015 0.00813 0.00842 2.90999 R3 2.06810 0.00380 -0.00144 0.00950 0.00806 2.07617 R4 2.11648 -0.00319 -0.00049 -0.01159 -0.01208 2.10440 R5 2.89772 0.00231 0.00327 0.00737 0.01068 2.90840 R6 2.98366 0.00037 -0.00379 -0.00490 -0.00861 2.97505 R7 2.09437 -0.00467 0.00149 -0.00545 -0.00395 2.09041 R8 2.77408 0.00112 0.00076 0.00106 0.00145 2.77553 R9 2.53132 0.00371 -0.00073 0.00346 0.00265 2.53397 R10 2.91370 0.00280 -0.00043 0.00215 0.00139 2.91508 R11 2.08258 0.00223 -0.00085 0.00641 0.00557 2.08814 R12 2.11552 -0.00263 0.00054 -0.00817 -0.00762 2.10789 R13 2.91784 0.00224 0.00048 0.00190 0.00265 2.92048 R14 2.08477 0.00201 0.00011 0.00579 0.00591 2.09068 R15 2.10153 -0.00173 -0.00019 -0.00538 -0.00557 2.09595 R16 2.09378 -0.00006 -0.00046 -0.00064 -0.00110 2.09268 R17 2.09611 -0.00012 0.00075 -0.00026 0.00048 2.09660 R18 2.90074 0.00382 -0.00009 0.00853 0.00887 2.90961 R19 2.86719 0.00208 -0.00140 -0.00045 -0.00189 2.86530 R20 2.07015 0.00343 -0.00128 0.00864 0.00736 2.07751 R21 2.11736 -0.00336 -0.00043 -0.01204 -0.01248 2.10488 R22 2.91846 0.00204 0.00049 0.00178 0.00252 2.92098 R23 2.09544 0.00000 0.00069 0.00003 0.00072 2.09616 R24 2.09427 -0.00016 -0.00054 -0.00105 -0.00159 2.09268 R25 2.91488 0.00237 -0.00039 0.00152 0.00083 2.91571 R26 2.08457 0.00208 0.00017 0.00605 0.00622 2.09078 R27 2.10259 -0.00196 -0.00016 -0.00601 -0.00616 2.09643 R28 2.77203 0.00154 0.00059 0.00207 0.00231 2.77434 R29 2.08477 0.00202 -0.00054 0.00585 0.00532 2.09009 R30 2.11566 -0.00275 0.00046 -0.00848 -0.00802 2.10763 R31 2.90474 0.00098 0.00313 0.00268 0.00578 2.91052 R32 2.09533 -0.00434 0.00196 -0.00508 -0.00312 2.09221 A1 1.92677 0.00042 -0.01007 0.00126 -0.01001 1.91677 A2 1.93953 0.00061 0.00399 0.00010 0.00457 1.94410 A3 1.89042 0.00039 0.00041 0.01311 0.01364 1.90406 A4 1.95260 -0.00098 0.00525 -0.01282 -0.00706 1.94554 A5 1.89585 -0.00016 0.00004 0.00429 0.00454 1.90039 A6 1.85579 -0.00028 0.00068 -0.00512 -0.00468 1.85111 A7 1.86548 0.00062 -0.00711 0.01296 0.00519 1.87067 A8 2.09242 0.00069 0.00320 0.01217 0.01603 2.10846 A9 1.95732 -0.00051 0.00201 -0.00269 -0.00110 1.95622 A10 1.49377 0.00026 0.00069 0.00095 0.00159 1.49536 A11 2.02079 -0.00049 -0.00477 -0.01697 -0.02149 1.99930 A12 1.98603 -0.00035 0.00370 -0.00634 -0.00293 1.98310 A13 2.12926 0.00010 -0.00382 0.00494 -0.00084 2.12841 A14 1.65040 -0.00072 -0.00076 -0.00268 -0.00341 1.64698 A15 2.49938 0.00059 0.00462 -0.00489 0.00127 2.50065 A16 1.92799 0.00051 -0.00644 0.00019 -0.00944 1.91855 A17 1.96275 -0.00145 0.00240 -0.01677 -0.01340 1.94934 A18 1.89070 0.00109 0.00099 0.01867 0.02054 1.91124 A19 1.93170 0.00062 0.00109 -0.00461 -0.00299 1.92871 A20 1.90522 -0.00086 0.00304 0.00453 0.00861 1.91383 A21 1.84245 0.00008 -0.00067 -0.00085 -0.00186 1.84058 A22 2.05427 0.00008 -0.00700 -0.00093 -0.01003 2.04424 A23 1.89634 0.00002 0.00216 -0.00320 -0.00016 1.89617 A24 1.87911 -0.00002 0.00191 0.00575 0.00804 1.88715 A25 1.87721 0.00019 0.00067 0.00226 0.00349 1.88070 A26 1.89119 0.00000 0.00252 0.00159 0.00483 1.89602 A27 1.85650 -0.00032 0.00036 -0.00621 -0.00615 1.85035 A28 2.05549 -0.00057 -0.00797 -0.00016 -0.00943 2.04606 A29 1.90611 0.00015 0.00370 -0.00500 -0.00065 1.90546 A30 1.88147 -0.00014 0.00173 0.00300 0.00485 1.88633 A31 1.87706 0.00010 0.00172 0.00018 0.00214 1.87920 A32 1.88684 0.00072 0.00177 0.00426 0.00659 1.89343 A33 1.84611 -0.00023 -0.00029 -0.00251 -0.00301 1.84310 A34 1.92538 0.00045 -0.00994 0.00012 -0.01097 1.91441 A35 1.95205 -0.00098 0.00493 -0.01293 -0.00753 1.94453 A36 1.89547 -0.00007 -0.00018 0.00506 0.00511 1.90058 A37 1.94111 0.00052 0.00415 0.00026 0.00487 1.94598 A38 1.89482 0.00023 0.00125 0.01217 0.01350 1.90832 A39 1.85222 -0.00016 0.00012 -0.00383 -0.00394 1.84828 A40 2.05379 -0.00029 -0.00780 0.00035 -0.00873 2.04506 A41 1.88390 -0.00026 0.00192 0.00218 0.00424 1.88814 A42 1.90613 0.00000 0.00346 -0.00550 -0.00140 1.90473 A43 1.88712 0.00064 0.00159 0.00421 0.00637 1.89349 A44 1.87762 0.00006 0.00189 0.00034 0.00243 1.88005 A45 1.84447 -0.00013 -0.00044 -0.00176 -0.00239 1.84208 A46 2.06024 -0.00031 -0.00648 -0.00339 -0.01184 2.04840 A47 1.87764 0.00025 0.00049 0.00206 0.00308 1.88072 A48 1.88922 0.00013 0.00261 0.00256 0.00583 1.89506 A49 1.89316 0.00014 0.00148 -0.00267 -0.00038 1.89278 A50 1.87768 0.00014 0.00206 0.00685 0.00928 1.88697 A51 1.85615 -0.00038 0.00044 -0.00594 -0.00579 1.85036 A52 1.93558 0.00028 -0.00562 -0.00220 -0.01087 1.92471 A53 1.92765 0.00069 0.00034 -0.00363 -0.00277 1.92488 A54 1.90291 -0.00065 0.00316 0.00586 0.01001 1.91293 A55 1.95782 -0.00132 0.00198 -0.01546 -0.01262 1.94520 A56 1.89650 0.00090 0.00148 0.01656 0.01893 1.91544 A57 1.84005 0.00010 -0.00095 0.00004 -0.00124 1.83881 A58 2.50528 -0.00036 0.00494 -0.00863 -0.00210 2.50318 A59 1.64726 -0.00052 -0.00047 -0.00047 -0.00091 1.64635 A60 2.12424 0.00086 -0.00448 0.00692 0.00062 2.12486 A61 2.10028 0.00015 0.00449 0.01022 0.01538 2.11566 A62 1.49174 0.00098 0.00054 0.00221 0.00274 1.49448 A63 1.97776 -0.00021 0.00087 -0.00653 -0.00589 1.97186 A64 1.88059 -0.00011 -0.00548 0.00551 -0.00060 1.87999 A65 1.95895 -0.00020 0.00200 -0.00322 -0.00154 1.95741 A66 2.00532 -0.00040 -0.00434 -0.00707 -0.01117 1.99416 D1 1.00521 -0.00076 0.03420 -0.01552 0.01838 1.02359 D2 2.65779 0.00017 0.03195 -0.00230 0.02925 2.68704 D3 -1.22708 -0.00023 0.04440 -0.00153 0.04285 -1.18423 D4 -3.10087 -0.00128 0.03659 -0.03109 0.00531 -3.09556 D5 -1.44829 -0.00035 0.03434 -0.01787 0.01618 -1.43211 D6 0.95002 -0.00075 0.04679 -0.01711 0.02979 0.97981 D7 -1.06848 -0.00104 0.03988 -0.02942 0.01049 -1.05799 D8 0.58410 -0.00011 0.03762 -0.01620 0.02136 0.60546 D9 2.98241 -0.00051 0.05008 -0.01543 0.03496 3.01738 D10 -0.37449 0.00037 -0.01697 0.00427 -0.01239 -0.38688 D11 1.77193 0.00019 -0.01747 0.00012 -0.01713 1.75480 D12 -2.51335 -0.00007 -0.01505 -0.00380 -0.01844 -2.53179 D13 -2.54410 -0.00002 -0.01859 0.01250 -0.00598 -2.55008 D14 -0.39769 -0.00020 -0.01908 0.00835 -0.01071 -0.40840 D15 1.60022 -0.00046 -0.01666 0.00442 -0.01202 1.58820 D16 1.69590 0.00099 -0.02247 0.02358 0.00106 1.69696 D17 -2.44087 0.00082 -0.02297 0.01943 -0.00368 -2.44455 D18 -0.44297 0.00055 -0.02055 0.01551 -0.00499 -0.44795 D19 -0.97548 0.00102 0.00178 0.03931 0.04163 -0.93385 D20 2.08950 0.00068 0.00254 0.01473 0.01797 2.10747 D21 -3.06856 0.00016 -0.00118 0.02515 0.02382 -3.04474 D22 -0.00358 -0.00018 -0.00042 0.00057 0.00017 -0.00341 D23 1.21912 0.00049 -0.00504 0.03405 0.02906 1.24817 D24 -1.99909 0.00015 -0.00428 0.00947 0.00540 -1.99369 D25 0.02025 -0.00031 0.00231 -0.00839 -0.00608 0.01417 D26 -1.86360 -0.00077 0.00786 -0.01719 -0.00875 -1.87235 D27 2.40904 -0.00074 0.01228 -0.00967 0.00293 2.41197 D28 1.88698 0.00062 -0.00520 0.00830 0.00251 1.88949 D29 0.00312 0.00016 0.00036 -0.00050 -0.00015 0.00297 D30 -2.00742 0.00019 0.00477 0.00702 0.01153 -1.99589 D31 -2.36675 0.00015 -0.00965 -0.01078 -0.02077 -2.38751 D32 2.03258 -0.00031 -0.00409 -0.01958 -0.02343 2.00915 D33 0.02204 -0.00028 0.00032 -0.01206 -0.01175 0.01028 D34 0.17685 -0.00063 -0.04986 -0.04453 -0.09409 0.08276 D35 2.34456 -0.00050 -0.05153 -0.06269 -0.11439 2.23017 D36 -1.90912 -0.00055 -0.05037 -0.06168 -0.11171 -2.02083 D37 -2.83701 0.00005 -0.05034 -0.00422 -0.05411 -2.89113 D38 -0.66930 0.00018 -0.05201 -0.02238 -0.07441 -0.74372 D39 1.36020 0.00013 -0.05084 -0.02137 -0.07173 1.28847 D40 -3.00230 0.00036 0.00120 0.02137 0.02281 -2.97949 D41 0.00368 0.00018 0.00042 -0.00060 -0.00019 0.00349 D42 0.03071 -0.00020 0.00134 -0.01249 -0.01113 0.01957 D43 3.03669 -0.00038 0.00057 -0.03445 -0.03414 3.00255 D44 0.53700 -0.00006 0.06432 0.02658 0.09082 0.62782 D45 2.67444 0.00027 0.06189 0.02626 0.08806 2.76250 D46 -1.60486 -0.00010 0.06437 0.02035 0.08494 -1.51992 D47 -1.64843 0.00100 0.06512 0.05142 0.11677 -1.53167 D48 0.48901 0.00133 0.06269 0.05110 0.11400 0.60301 D49 2.49290 0.00096 0.06517 0.04519 0.11088 2.60378 D50 2.61418 0.00106 0.06355 0.05241 0.11567 2.72986 D51 -1.53156 0.00139 0.06112 0.05209 0.11291 -1.41865 D52 0.47233 0.00101 0.06360 0.04618 0.10979 0.58212 D53 -0.44248 0.00029 -0.03341 -0.00832 -0.04113 -0.48360 D54 -2.60353 0.00044 -0.03402 -0.00162 -0.03518 -2.63870 D55 1.69366 0.00030 -0.03539 -0.00088 -0.03600 1.65766 D56 -2.58964 0.00005 -0.03181 -0.00524 -0.03661 -2.62626 D57 1.53249 0.00020 -0.03241 0.00146 -0.03066 1.50183 D58 -0.45351 0.00006 -0.03378 0.00220 -0.03148 -0.48499 D59 1.69323 0.00033 -0.03382 0.00005 -0.03364 1.65959 D60 -0.46783 0.00047 -0.03442 0.00675 -0.02769 -0.49552 D61 -2.45383 0.00034 -0.03579 0.00749 -0.02851 -2.48233 D62 0.40291 -0.00030 0.01802 -0.00222 0.01544 0.41835 D63 2.54294 0.00014 0.01612 0.00547 0.02116 2.56410 D64 -1.74297 -0.00015 0.01837 0.00174 0.01987 -1.72311 D65 2.57315 0.00000 0.01970 -0.01114 0.00842 2.58157 D66 -1.57000 0.00044 0.01780 -0.00345 0.01414 -1.55586 D67 0.42727 0.00014 0.02004 -0.00718 0.01285 0.44012 D68 -1.67176 -0.00080 0.02257 -0.02019 0.00239 -1.66938 D69 0.46826 -0.00036 0.02067 -0.01250 0.00811 0.47637 D70 2.46553 -0.00066 0.02291 -0.01624 0.00682 2.47235 D71 -2.67124 -0.00030 -0.03234 0.00000 -0.03192 -2.70316 D72 -1.00906 0.00088 -0.03331 0.00993 -0.02312 -1.03219 D73 1.21582 0.00013 -0.04174 0.00265 -0.03908 1.17674 D74 1.43543 0.00026 -0.03452 0.01643 -0.01777 1.41766 D75 3.09761 0.00145 -0.03549 0.02636 -0.00898 3.08863 D76 -0.96069 0.00069 -0.04391 0.01908 -0.02494 -0.98563 D77 -0.59616 0.00002 -0.03773 0.01364 -0.02401 -0.62017 D78 1.06601 0.00121 -0.03870 0.02356 -0.01521 1.05080 D79 -2.99229 0.00046 -0.04712 0.01628 -0.03117 -3.02346 D80 0.40811 -0.00020 0.03019 0.01062 0.04025 0.44835 D81 2.55568 -0.00002 0.02786 0.00631 0.03379 2.58947 D82 -1.72837 -0.00027 0.02992 0.00171 0.03153 -1.69683 D83 -1.73028 -0.00018 0.03194 0.00395 0.03563 -1.69465 D84 0.41729 0.00000 0.02961 -0.00036 0.02917 0.44646 D85 2.41643 -0.00025 0.03167 -0.00496 0.02691 2.44335 D86 2.56840 -0.00036 0.03074 0.00376 0.03405 2.60245 D87 -1.56722 -0.00019 0.02842 -0.00054 0.02760 -1.53962 D88 0.43192 -0.00044 0.03047 -0.00515 0.02534 0.45726 D89 -0.53407 -0.00006 -0.06273 -0.02638 -0.08897 -0.62304 D90 1.64756 -0.00106 -0.06401 -0.05058 -0.11474 1.53281 D91 -2.62157 -0.00093 -0.06315 -0.04918 -0.11201 -2.73358 D92 -2.67381 -0.00029 -0.05985 -0.02441 -0.08416 -2.75796 D93 -0.49218 -0.00129 -0.06112 -0.04861 -0.10993 -0.60212 D94 1.52188 -0.00116 -0.06026 -0.04722 -0.10720 1.41468 D95 1.60824 0.00001 -0.06214 -0.01964 -0.08197 1.52628 D96 -2.49332 -0.00099 -0.06342 -0.04384 -0.10774 -2.60106 D97 -0.47926 -0.00086 -0.06256 -0.04245 -0.10501 -0.58427 D98 2.83874 0.00008 0.05063 0.00977 0.06002 2.89877 D99 -0.14372 0.00039 0.05110 0.03630 0.08718 -0.05654 D100 0.67424 -0.00006 0.05295 0.02754 0.08053 0.75477 D101 -2.30822 0.00025 0.05342 0.05407 0.10768 -2.20054 D102 -1.35311 0.00002 0.05205 0.02614 0.07774 -1.27537 D103 1.94761 0.00033 0.05253 0.05267 0.10489 2.05251 D104 -0.00357 -0.00018 -0.00041 0.00056 0.00017 -0.00341 D105 -2.10565 -0.00064 -0.00480 -0.01146 -0.01689 -2.12253 D106 1.97980 0.00001 0.00030 -0.00646 -0.00634 1.97346 D107 3.04344 -0.00040 -0.00007 -0.01622 -0.01617 3.02727 D108 0.94137 -0.00087 -0.00445 -0.02824 -0.03322 0.90815 D109 -1.25637 -0.00022 0.00065 -0.02324 -0.02268 -1.27905 Item Value Threshold Converged? Maximum Force 0.004666 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.248855 0.001800 NO RMS Displacement 0.057525 0.001200 NO Predicted change in Energy=-1.277880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.053099 -0.972159 0.061775 2 6 0 -4.272567 -0.148996 -0.948873 3 6 0 -4.155703 1.276642 -0.380897 4 6 0 -5.333738 2.040314 0.050672 5 6 0 -6.596303 1.159526 -0.048056 6 6 0 -6.438031 -0.339635 0.292372 7 1 0 -5.137623 -2.020699 -0.255202 8 1 0 -5.213561 2.430936 1.077311 9 1 0 -7.372174 1.577329 0.620861 10 1 0 -7.194980 -0.898645 -0.291467 11 6 0 -1.914822 -0.984881 0.048270 12 6 0 -0.523029 -0.362856 0.264294 13 6 0 -0.371126 1.146894 -0.030348 14 6 0 -1.636748 2.022239 0.081881 15 6 0 -2.814802 1.274287 -0.374328 16 6 0 -2.698243 -0.150880 -0.946574 17 1 0 -1.840241 -2.032972 -0.275094 18 1 0 -0.220322 -0.548364 1.315184 19 1 0 0.395357 1.549669 0.658409 20 1 0 -1.763233 2.382217 1.120011 21 1 0 -1.511631 2.941970 -0.536473 22 1 0 0.042253 1.267650 -1.052729 23 1 0 0.216720 -0.903690 -0.357483 24 1 0 -2.456533 -1.003595 1.021342 25 1 0 -4.497901 -0.985896 1.027007 26 1 0 -6.712007 -0.489443 1.356995 27 1 0 -6.999493 1.248536 -1.077466 28 1 0 -5.452364 2.940119 -0.597792 29 1 0 -2.264578 -0.198379 -1.964151 30 1 0 -4.714435 -0.205588 -1.961408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519289 0.000000 3 C 2.461378 1.539057 0.000000 4 C 3.025537 2.630257 1.468746 0.000000 5 C 2.633937 2.814862 2.465974 1.542596 0.000000 6 C 1.539901 2.503251 2.876572 2.634775 1.545454 7 H 1.098661 2.175494 3.442735 4.077235 3.504923 8 H 3.555013 3.412762 2.139587 1.104996 2.189728 9 H 3.491500 3.879668 3.382250 2.166723 1.106339 10 H 2.172059 3.087824 3.738593 3.495535 2.157252 11 C 3.138331 2.692946 3.212509 4.565172 5.150148 12 C 4.575346 3.946713 4.037393 5.381801 6.268960 13 C 5.140013 4.212393 3.802991 5.043043 6.225215 14 C 4.542937 3.567108 2.667436 3.697167 5.035707 15 C 3.201043 2.116817 1.340919 2.666920 3.797285 16 C 2.690096 1.574327 2.117073 3.569547 4.209438 17 H 3.400186 3.149533 4.040557 5.376087 5.732689 18 H 5.010625 4.658984 4.657742 5.869179 6.740062 19 H 6.033346 5.220951 4.676200 5.782094 7.038083 20 H 4.816110 4.121174 3.032974 3.742845 5.120343 21 H 5.312278 4.164962 3.128680 3.970671 5.410133 22 H 5.676397 4.542614 4.251385 5.542183 6.715019 23 H 5.286914 4.590534 4.885947 6.296137 7.125300 24 H 2.768377 2.812484 3.170636 4.299522 4.791701 25 H 1.113600 2.157610 2.686703 3.287826 3.187772 26 H 2.159302 3.373989 3.560058 3.163190 2.169483 27 H 3.165092 3.066881 2.927992 2.162023 1.109130 28 H 3.987525 3.325328 2.120266 1.115449 2.186621 29 H 3.532557 2.250610 2.873801 4.300116 4.927389 30 H 2.189885 1.106199 2.237677 3.078323 3.010959 6 7 8 9 10 6 C 0.000000 7 H 2.194737 0.000000 8 H 3.129141 4.647409 0.000000 9 H 2.157610 4.325102 2.365714 0.000000 10 H 1.107399 2.343723 4.109220 2.644653 0.000000 11 C 4.575515 3.398744 4.858848 6.056027 5.291779 12 C 5.915114 4.930801 5.519725 7.127569 6.716463 13 C 6.254698 5.727451 5.130774 7.044431 7.128632 14 C 5.354911 5.358648 3.735172 5.777851 6.290064 15 C 4.022066 4.033190 3.033008 4.674598 4.890242 16 C 3.944189 3.150365 4.133850 5.223906 4.605320 17 H 4.932452 3.297466 5.756281 6.666280 5.473591 18 H 6.304729 5.367842 5.819385 7.493306 7.165883 19 H 7.099200 6.648014 5.693160 7.767671 8.031795 20 H 5.472403 5.715189 3.450936 5.688340 6.500785 21 H 5.977067 6.152643 4.070594 6.127612 6.863732 22 H 6.810781 6.187117 5.789118 7.607268 7.592754 23 H 6.710155 5.470573 6.531946 8.043875 7.411997 24 H 4.101775 3.138838 4.404582 5.566424 4.918065 25 H 2.172888 1.767518 3.491338 3.872534 3.003368 26 H 1.109472 2.724446 3.294264 2.291126 1.765824 27 H 2.171171 3.851049 3.038205 1.769551 2.294864 28 H 3.538462 4.982584 1.766993 2.651033 4.226896 29 H 4.746531 3.807328 4.986010 5.993577 5.253295 30 H 2.840471 2.526827 4.053911 4.112235 3.069550 11 12 13 14 15 11 C 0.000000 12 C 1.539698 0.000000 13 C 2.633181 1.545715 0.000000 14 C 3.020137 2.638622 1.542926 0.000000 15 C 2.468277 2.887958 2.471053 1.468118 0.000000 16 C 1.516252 2.498537 2.817651 2.628105 1.540179 17 H 1.099373 2.194373 3.511374 4.075976 3.449287 18 H 2.160312 1.109240 2.169585 3.183598 3.592747 19 H 3.483266 2.157896 1.106395 2.164522 3.383416 20 H 3.536800 3.131419 2.187992 1.106028 2.136903 21 H 3.990570 3.541249 2.186142 1.115312 2.122667 22 H 3.180604 2.170863 1.109382 2.162357 2.936501 23 H 2.171337 1.107401 2.158119 3.491339 3.732827 24 H 1.113853 2.173041 3.174835 3.272661 2.695366 25 H 2.762286 4.095060 4.764144 4.257739 3.147220 26 H 4.997119 6.285974 6.693959 5.804543 4.614805 27 H 5.666508 6.807458 6.711336 5.540915 4.243430 28 H 5.323272 5.995930 5.418176 3.982887 3.127565 29 H 2.188779 2.833022 3.022336 3.084082 2.235851 30 H 3.533262 4.748302 4.941916 4.313978 2.884000 16 17 18 19 20 16 C 0.000000 17 H 2.174700 0.000000 18 H 3.378407 2.712412 0.000000 19 H 3.877911 4.324887 2.283016 0.000000 20 H 3.400235 4.630998 3.317676 2.359179 0.000000 21 H 3.337956 4.992630 4.156747 2.646290 1.766513 22 H 3.087688 3.878480 2.995642 1.769805 3.036913 23 H 3.067696 2.348011 1.764958 2.661376 4.111008 24 H 2.158295 1.766403 2.300917 3.845018 3.457474 25 H 2.798400 3.139267 4.309543 5.523490 4.339498 26 H 4.640189 5.364728 6.492087 7.427020 5.726513 27 H 4.525069 6.166845 7.410181 7.601825 5.790730 28 H 4.154649 6.154933 6.572918 6.140622 4.107528 29 H 1.107152 2.529566 3.880143 4.124167 4.052515 30 H 2.257856 3.800524 5.572307 6.004527 4.990137 21 22 23 24 25 21 H 0.000000 22 H 2.341885 0.000000 23 H 4.219993 2.286597 0.000000 24 H 4.345931 3.962860 3.009555 0.000000 25 H 5.175946 5.478757 4.914390 2.041453 0.000000 26 H 6.511814 7.383372 7.149706 4.299543 2.292951 27 H 5.768623 7.041815 7.564667 5.487766 3.959729 28 H 3.941210 5.761505 6.853549 5.210516 4.354832 29 H 3.530862 2.881215 3.039028 3.098127 3.815094 30 H 4.711212 5.061839 5.232229 3.825145 3.096190 26 27 28 29 30 26 H 0.000000 27 H 3.004966 0.000000 28 H 4.143643 2.342039 0.000000 29 H 5.558269 5.029830 4.677509 0.000000 30 H 3.883640 2.849091 3.507058 2.449869 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562406 -1.452904 -0.209386 2 6 0 0.786178 -0.637521 0.810839 3 6 0 0.675695 0.794933 0.258966 4 6 0 1.857078 1.557915 -0.164601 5 6 0 3.115571 0.670211 -0.076411 6 6 0 2.950163 -0.824280 -0.433571 7 1 0 1.642191 -2.505320 0.095754 8 1 0 1.738252 1.960598 -1.186728 9 1 0 3.893074 1.091886 -0.740990 10 1 0 3.704768 -1.393327 0.143568 11 6 0 -1.575889 -1.451178 -0.194428 12 6 0 -2.964869 -0.820299 -0.402745 13 6 0 -3.109604 0.686738 -0.091092 14 6 0 -1.839971 1.557391 -0.194129 15 6 0 -0.665204 0.798890 0.253053 16 6 0 -0.788139 -0.632056 0.809320 17 1 0 -1.655204 -2.502476 0.117186 18 1 0 -3.268916 -0.992582 -1.455497 19 1 0 -3.874518 1.100784 -0.774892 20 1 0 -1.712284 1.928413 -1.228216 21 1 0 -1.960520 2.470692 0.434577 22 1 0 -3.521950 0.797926 0.932792 23 1 0 -3.706845 -1.364634 0.213296 24 1 0 -1.034716 -1.461483 -1.167924 25 1 0 1.006710 -1.453218 -1.174429 26 1 0 3.222952 -0.963395 -1.499949 27 1 0 3.519642 0.745777 0.953727 28 1 0 1.980189 2.449819 0.493865 29 1 0 -1.221555 -0.688962 1.826520 30 1 0 1.228241 -0.707536 1.822449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067698 0.6465425 0.5341893 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 416.3532943126 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000411 0.000045 -0.000448 Ang= -0.07 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) = 0.178642671713E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.002178662 0.001464083 0.000755917 2 6 -0.000575791 0.001343476 -0.000536452 3 6 -0.001531752 0.001676712 -0.002235430 4 6 0.000267904 0.001552705 -0.002858015 5 6 -0.001579360 -0.000129665 -0.000435402 6 6 -0.002354094 0.000043273 0.002844048 7 1 -0.001349009 -0.001595204 -0.000869570 8 1 0.001458111 -0.000875435 0.001708386 9 1 -0.000731308 0.000929150 -0.000537238 10 1 0.000211125 -0.000221761 -0.000120450 11 6 -0.001609846 0.000820657 0.001962257 12 6 0.002296261 0.000153389 0.002689511 13 6 0.001450892 -0.000010415 -0.000572374 14 6 0.000071572 0.002305320 -0.002276282 15 6 0.002265585 0.000016157 -0.001899954 16 6 -0.000953478 0.002430891 -0.002704730 17 1 0.001289597 -0.001374799 -0.000937516 18 1 -0.000445429 -0.000047206 -0.000597354 19 1 0.000846119 0.000871819 -0.000540509 20 1 -0.001480578 -0.000903624 0.001453091 21 1 0.000803168 -0.001158050 0.001601990 22 1 -0.000802541 -0.000733831 0.000419432 23 1 -0.000194121 -0.000167853 -0.000182198 24 1 0.000479707 -0.000910963 -0.001330419 25 1 -0.000615803 -0.001180418 -0.001136384 26 1 0.000325356 -0.000005154 -0.000694988 27 1 0.000701563 -0.000732504 0.000328937 28 1 -0.000967920 -0.000970671 0.001807141 29 1 -0.001544638 -0.001304164 0.002563846 30 1 0.002090047 -0.001285914 0.002330708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858015 RMS 0.001366154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905492 RMS 0.000673254 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 Update second derivatives using D2CorX and points 14 15 DE= -1.66D-03 DEPred=-1.28D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 5.0454D+00 1.7410D+00 Trust test= 1.30D+00 RLast= 5.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.01030 0.01370 0.01526 0.02124 Eigenvalues --- 0.02195 0.02321 0.02553 0.03178 0.03433 Eigenvalues --- 0.03820 0.03920 0.03954 0.04793 0.04807 Eigenvalues --- 0.05189 0.05361 0.05471 0.05806 0.06049 Eigenvalues --- 0.06063 0.06271 0.06382 0.06463 0.06663 Eigenvalues --- 0.06911 0.06927 0.06979 0.07953 0.08175 Eigenvalues --- 0.08522 0.08836 0.08867 0.09731 0.09802 Eigenvalues --- 0.09858 0.09896 0.09905 0.09928 0.10123 Eigenvalues --- 0.10182 0.10334 0.11486 0.12539 0.13045 Eigenvalues --- 0.13056 0.13140 0.17932 0.18799 0.20779 Eigenvalues --- 0.21167 0.21306 0.22721 0.32343 0.33057 Eigenvalues --- 0.34848 0.37141 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37238 0.37249 0.37343 Eigenvalues --- 0.37524 0.37881 0.40320 0.41212 0.41368 Eigenvalues --- 0.42639 0.43393 0.45351 0.46003 0.46369 Eigenvalues --- 0.46459 0.46507 0.49928 0.80048 RFO step: Lambda=-8.27172023D-04 EMin= 1.22794953D-03 Quartic linear search produced a step of 1.04585. Iteration 1 RMS(Cart)= 0.04496159 RMS(Int)= 0.00135272 Iteration 2 RMS(Cart)= 0.00148905 RMS(Int)= 0.00047492 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00047492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87104 0.00109 -0.00342 0.00180 -0.00159 2.86945 R2 2.90999 0.00188 0.00881 0.00246 0.01166 2.92166 R3 2.07617 0.00188 0.00843 0.00383 0.01226 2.08843 R4 2.10440 -0.00128 -0.01264 -0.00185 -0.01449 2.08991 R5 2.90840 0.00024 0.01117 -0.00296 0.00829 2.91669 R6 2.97505 0.00058 -0.00901 0.00423 -0.00474 2.97030 R7 2.09041 -0.00290 -0.00413 -0.00686 -0.01099 2.07942 R8 2.77553 0.00065 0.00151 -0.00050 0.00069 2.77622 R9 2.53397 0.00189 0.00277 0.00151 0.00425 2.53822 R10 2.91508 0.00157 0.00145 0.00114 0.00227 2.91735 R11 2.08814 0.00144 0.00582 0.00378 0.00960 2.09774 R12 2.10789 -0.00173 -0.00797 -0.00499 -0.01296 2.09493 R13 2.92048 0.00076 0.00277 -0.00138 0.00158 2.92207 R14 2.09068 0.00054 0.00618 -0.00043 0.00575 2.09642 R15 2.09595 -0.00062 -0.00583 -0.00049 -0.00632 2.08963 R16 2.09268 0.00003 -0.00115 0.00036 -0.00079 2.09189 R17 2.09660 -0.00075 0.00051 -0.00354 -0.00303 2.09356 R18 2.90961 0.00189 0.00927 0.00248 0.01211 2.92172 R19 2.86530 0.00185 -0.00197 0.00470 0.00288 2.86818 R20 2.07751 0.00167 0.00770 0.00330 0.01100 2.08851 R21 2.10488 -0.00138 -0.01305 -0.00211 -0.01516 2.08971 R22 2.92098 0.00076 0.00263 -0.00123 0.00148 2.92246 R23 2.09616 -0.00068 0.00075 -0.00340 -0.00264 2.09352 R24 2.09268 0.00005 -0.00166 0.00060 -0.00106 2.09162 R25 2.91571 0.00139 0.00087 0.00081 0.00136 2.91707 R26 2.09078 0.00057 0.00650 -0.00042 0.00608 2.09686 R27 2.09643 -0.00077 -0.00645 -0.00084 -0.00728 2.08915 R28 2.77434 0.00091 0.00242 0.00015 0.00226 2.77660 R29 2.09009 0.00124 0.00556 0.00305 0.00861 2.09870 R30 2.10763 -0.00175 -0.00839 -0.00488 -0.01327 2.09437 R31 2.91052 -0.00036 0.00604 -0.00355 0.00244 2.91296 R32 2.09221 -0.00291 -0.00326 -0.00761 -0.01087 2.08134 A1 1.91677 0.00076 -0.01047 0.01160 0.00063 1.91740 A2 1.94410 0.00020 0.00478 -0.00296 0.00189 1.94599 A3 1.90406 -0.00007 0.01427 0.00054 0.01477 1.91884 A4 1.94554 -0.00072 -0.00739 -0.01044 -0.01753 1.92800 A5 1.90039 -0.00023 0.00474 0.00097 0.00563 1.90602 A6 1.85111 0.00003 -0.00489 0.00007 -0.00495 1.84616 A7 1.87067 0.00023 0.00543 0.00885 0.01365 1.88432 A8 2.10846 0.00066 0.01677 -0.00010 0.01693 2.12538 A9 1.95622 -0.00056 -0.00115 -0.00536 -0.00656 1.94966 A10 1.49536 0.00000 0.00166 -0.00106 0.00053 1.49590 A11 1.99930 0.00025 -0.02248 0.01075 -0.01165 1.98765 A12 1.98310 -0.00034 -0.00306 -0.00778 -0.01105 1.97205 A13 2.12841 -0.00023 -0.00088 0.00143 -0.00187 2.12654 A14 1.64698 -0.00020 -0.00357 0.00091 -0.00263 1.64435 A15 2.50065 0.00039 0.00133 -0.00529 -0.00347 2.49718 A16 1.91855 0.00087 -0.00987 0.01006 -0.00276 1.91579 A17 1.94934 -0.00114 -0.01402 -0.01441 -0.02765 1.92170 A18 1.91124 0.00055 0.02148 0.00736 0.02953 1.94077 A19 1.92871 0.00015 -0.00312 -0.00189 -0.00493 1.92378 A20 1.91383 -0.00080 0.00901 -0.00548 0.00427 1.91810 A21 1.84058 0.00034 -0.00195 0.00412 0.00212 1.84271 A22 2.04424 -0.00025 -0.01049 0.00009 -0.01208 2.03216 A23 1.89617 0.00016 -0.00017 -0.00012 0.00052 1.89669 A24 1.88715 -0.00010 0.00841 -0.00171 0.00696 1.89412 A25 1.88070 0.00026 0.00365 0.00501 0.00902 1.88972 A26 1.89602 0.00004 0.00505 -0.00365 0.00208 1.89810 A27 1.85035 -0.00010 -0.00644 0.00043 -0.00626 1.84408 A28 2.04606 -0.00051 -0.00987 0.00180 -0.00887 2.03719 A29 1.90546 0.00010 -0.00068 -0.00590 -0.00612 1.89934 A30 1.88633 -0.00012 0.00508 0.00041 0.00550 1.89183 A31 1.87920 0.00006 0.00223 -0.00168 0.00060 1.87980 A32 1.89343 0.00054 0.00689 0.00304 0.01029 1.90372 A33 1.84310 -0.00002 -0.00315 0.00253 -0.00073 1.84237 A34 1.91441 0.00071 -0.01147 0.01140 -0.00058 1.91384 A35 1.94453 -0.00066 -0.00787 -0.00993 -0.01756 1.92697 A36 1.90058 -0.00015 0.00535 0.00166 0.00702 1.90760 A37 1.94598 0.00013 0.00510 -0.00348 0.00168 1.94766 A38 1.90832 -0.00018 0.01412 -0.00143 0.01265 1.92097 A39 1.84828 0.00012 -0.00413 0.00153 -0.00270 1.84558 A40 2.04506 -0.00031 -0.00913 0.00256 -0.00753 2.03753 A41 1.88814 -0.00020 0.00443 -0.00027 0.00430 1.89243 A42 1.90473 0.00001 -0.00147 -0.00608 -0.00712 1.89761 A43 1.89349 0.00050 0.00666 0.00355 0.01062 1.90411 A44 1.88005 0.00000 0.00254 -0.00253 0.00008 1.88013 A45 1.84208 0.00004 -0.00250 0.00295 0.00031 1.84238 A46 2.04840 -0.00040 -0.01238 -0.00068 -0.01460 2.03380 A47 1.88072 0.00026 0.00322 0.00523 0.00890 1.88963 A48 1.89506 0.00009 0.00610 -0.00394 0.00266 1.89772 A49 1.89278 0.00024 -0.00040 0.00152 0.00179 1.89457 A50 1.88697 -0.00004 0.00971 -0.00216 0.00786 1.89483 A51 1.85036 -0.00014 -0.00606 0.00014 -0.00616 1.84420 A52 1.92471 0.00065 -0.01136 0.00793 -0.00614 1.91857 A53 1.92488 0.00023 -0.00290 -0.00052 -0.00330 1.92158 A54 1.91293 -0.00065 0.01047 -0.00481 0.00631 1.91924 A55 1.94520 -0.00105 -0.01320 -0.01346 -0.02615 1.91905 A56 1.91544 0.00045 0.01980 0.00583 0.02644 1.94188 A57 1.83881 0.00034 -0.00130 0.00487 0.00351 1.84232 A58 2.50318 -0.00009 -0.00220 -0.00704 -0.00837 2.49481 A59 1.64635 -0.00025 -0.00095 0.00019 -0.00074 1.64561 A60 2.12486 0.00030 0.00065 0.00407 0.00276 2.12762 A61 2.11566 0.00029 0.01608 -0.00244 0.01389 2.12955 A62 1.49448 0.00044 0.00286 -0.00005 0.00284 1.49732 A63 1.97186 -0.00004 -0.00616 -0.00144 -0.00766 1.96421 A64 1.87999 -0.00022 -0.00063 0.00430 0.00318 1.88317 A65 1.95741 -0.00045 -0.00161 -0.00633 -0.00799 1.94942 A66 1.99416 0.00022 -0.01168 0.01055 -0.00105 1.99310 D1 1.02359 -0.00046 0.01922 -0.02583 -0.00711 1.01648 D2 2.68704 -0.00007 0.03059 -0.02161 0.00875 2.69579 D3 -1.18423 -0.00056 0.04482 -0.04239 0.00232 -1.18191 D4 -3.09556 -0.00070 0.00556 -0.03297 -0.02775 -3.12332 D5 -1.43211 -0.00031 0.01692 -0.02875 -0.01189 -1.44401 D6 0.97981 -0.00081 0.03115 -0.04953 -0.01832 0.96149 D7 -1.05799 -0.00059 0.01097 -0.03429 -0.02355 -1.08154 D8 0.60546 -0.00020 0.02234 -0.03007 -0.00769 0.59777 D9 3.01738 -0.00069 0.03657 -0.05085 -0.01412 3.00326 D10 -0.38688 0.00042 -0.01296 0.01601 0.00320 -0.38367 D11 1.75480 0.00019 -0.01791 0.01015 -0.00751 1.74729 D12 -2.53179 0.00016 -0.01928 0.01030 -0.00864 -2.54042 D13 -2.55008 0.00013 -0.00625 0.01879 0.01243 -2.53764 D14 -0.40840 -0.00009 -0.01120 0.01293 0.00172 -0.40667 D15 1.58820 -0.00013 -0.01257 0.01308 0.00059 1.58880 D16 1.69696 0.00065 0.00111 0.02416 0.02515 1.72210 D17 -2.44455 0.00043 -0.00385 0.01831 0.01444 -2.43012 D18 -0.44795 0.00039 -0.00521 0.01846 0.01331 -0.43465 D19 -0.93385 0.00089 0.04353 0.02157 0.06535 -0.86850 D20 2.10747 0.00059 0.01880 0.00054 0.01982 2.12729 D21 -3.04474 0.00017 0.02492 0.02115 0.04589 -2.99885 D22 -0.00341 -0.00012 0.00018 0.00012 0.00035 -0.00306 D23 1.24817 0.00052 0.03039 0.02894 0.05917 1.30734 D24 -1.99369 0.00022 0.00565 0.00791 0.01363 -1.98006 D25 0.01417 -0.00019 -0.00636 -0.00506 -0.01143 0.00274 D26 -1.87235 -0.00023 -0.00915 -0.00980 -0.01869 -1.89104 D27 2.41197 -0.00066 0.00307 -0.02113 -0.01793 2.39404 D28 1.88949 0.00015 0.00263 0.00464 0.00695 1.89645 D29 0.00297 0.00011 -0.00016 -0.00010 -0.00031 0.00266 D30 -1.99589 -0.00032 0.01206 -0.01144 0.00046 -1.99543 D31 -2.38751 0.00039 -0.02172 0.01504 -0.00683 -2.39434 D32 2.00915 0.00034 -0.02451 0.01030 -0.01409 1.99506 D33 0.01028 -0.00008 -0.01229 -0.00104 -0.01332 -0.00304 D34 0.08276 -0.00028 -0.09840 0.00050 -0.09760 -0.01483 D35 2.23017 -0.00026 -0.11963 -0.00474 -0.12416 2.10601 D36 -2.02083 -0.00018 -0.11683 -0.00366 -0.12022 -2.14105 D37 -2.89113 0.00031 -0.05659 0.03467 -0.02170 -2.91283 D38 -0.74372 0.00033 -0.07782 0.02943 -0.04827 -0.79198 D39 1.28847 0.00041 -0.07502 0.03051 -0.04432 1.24415 D40 -2.97949 0.00043 0.02385 0.02393 0.04776 -2.93173 D41 0.00349 0.00013 -0.00020 -0.00011 -0.00037 0.00312 D42 0.01957 -0.00009 -0.01165 -0.00491 -0.01664 0.00293 D43 3.00255 -0.00039 -0.03570 -0.02896 -0.06477 2.93778 D44 0.62782 -0.00005 0.09499 -0.01336 0.08172 0.70954 D45 2.76250 0.00024 0.09210 -0.00669 0.08544 2.84795 D46 -1.51992 0.00015 0.08884 -0.00714 0.08199 -1.43793 D47 -1.53167 0.00070 0.12212 -0.00073 0.12162 -1.41005 D48 0.60301 0.00099 0.11923 0.00593 0.12534 0.72835 D49 2.60378 0.00090 0.11597 0.00549 0.12189 2.72567 D50 2.72986 0.00067 0.12098 -0.00142 0.11939 2.84924 D51 -1.41865 0.00097 0.11808 0.00525 0.12312 -1.29554 D52 0.58212 0.00088 0.11482 0.00480 0.11966 0.70177 D53 -0.48360 0.00029 -0.04301 0.00649 -0.03592 -0.51952 D54 -2.63870 0.00048 -0.03679 0.01447 -0.02196 -2.66066 D55 1.65766 0.00021 -0.03765 0.01086 -0.02655 1.63111 D56 -2.62626 0.00004 -0.03829 0.00250 -0.03531 -2.66156 D57 1.50183 0.00024 -0.03207 0.01048 -0.02135 1.48048 D58 -0.48499 -0.00004 -0.03292 0.00687 -0.02594 -0.51093 D59 1.65959 0.00001 -0.03518 0.00125 -0.03371 1.62587 D60 -0.49552 0.00020 -0.02896 0.00923 -0.01975 -0.51526 D61 -2.48233 -0.00007 -0.02981 0.00562 -0.02435 -2.50668 D62 0.41835 -0.00037 0.01615 -0.01634 -0.00043 0.41792 D63 2.56410 -0.00010 0.02213 -0.00995 0.01184 2.57594 D64 -1.72311 -0.00015 0.02078 -0.00977 0.01077 -1.71233 D65 2.58157 -0.00016 0.00881 -0.01955 -0.01071 2.57086 D66 -1.55586 0.00011 0.01479 -0.01317 0.00156 -1.55430 D67 0.44012 0.00006 0.01344 -0.01298 0.00050 0.44061 D68 -1.66938 -0.00049 0.00250 -0.02241 -0.01988 -1.68926 D69 0.47637 -0.00022 0.00848 -0.01603 -0.00761 0.46877 D70 2.47235 -0.00027 0.00713 -0.01584 -0.00867 2.46367 D71 -2.70316 0.00008 -0.03338 0.02307 -0.01004 -2.71319 D72 -1.03219 0.00059 -0.02418 0.02484 0.00095 -1.03124 D73 1.17674 0.00039 -0.04088 0.03718 -0.00362 1.17312 D74 1.41766 0.00033 -0.01859 0.03005 0.01162 1.42928 D75 3.08863 0.00084 -0.00939 0.03182 0.02261 3.11123 D76 -0.98563 0.00065 -0.02608 0.04416 0.01804 -0.96760 D77 -0.62017 0.00022 -0.02511 0.03112 0.00604 -0.61413 D78 1.05080 0.00074 -0.01591 0.03288 0.01702 1.06782 D79 -3.02346 0.00054 -0.03260 0.04523 0.01245 -3.01101 D80 0.44835 -0.00021 0.04209 -0.00379 0.03785 0.48620 D81 2.58947 0.00004 0.03534 0.00204 0.03706 2.62653 D82 -1.69683 0.00006 0.03298 0.00290 0.03581 -1.66102 D83 -1.69465 -0.00013 0.03726 -0.00824 0.02883 -1.66582 D84 0.44646 0.00013 0.03051 -0.00241 0.02804 0.47451 D85 2.44335 0.00015 0.02815 -0.00154 0.02679 2.47014 D86 2.60245 -0.00043 0.03561 -0.01215 0.02311 2.62556 D87 -1.53962 -0.00017 0.02886 -0.00632 0.02232 -1.51730 D88 0.45726 -0.00015 0.02650 -0.00546 0.02107 0.47833 D89 -0.62304 0.00000 -0.09305 0.01381 -0.07905 -0.70208 D90 1.53281 -0.00072 -0.12000 0.00183 -0.11821 1.41460 D91 -2.73358 -0.00056 -0.11715 0.00463 -0.11219 -2.84577 D92 -2.75796 -0.00027 -0.08801 0.00606 -0.08187 -2.83983 D93 -0.60212 -0.00099 -0.11497 -0.00593 -0.12103 -0.72315 D94 1.41468 -0.00082 -0.11212 -0.00312 -0.11501 1.29966 D95 1.52628 -0.00021 -0.08572 0.00623 -0.07964 1.44664 D96 -2.60106 -0.00093 -0.11268 -0.00576 -0.11880 -2.71986 D97 -0.58427 -0.00076 -0.10983 -0.00295 -0.11278 -0.69705 D98 2.89877 -0.00027 0.06278 -0.03457 0.02817 2.92694 D99 -0.05654 0.00012 0.09118 -0.00576 0.08541 0.02887 D100 0.75477 -0.00031 0.08422 -0.03017 0.05397 0.80874 D101 -2.20054 0.00009 0.11262 -0.00136 0.11121 -2.08933 D102 -1.27537 -0.00037 0.08130 -0.03173 0.04941 -1.22596 D103 2.05251 0.00002 0.10970 -0.00293 0.10666 2.15916 D104 -0.00341 -0.00013 0.00017 0.00012 0.00035 -0.00306 D105 -2.12253 -0.00055 -0.01766 0.00226 -0.01562 -2.13816 D106 1.97346 0.00006 -0.00663 -0.00032 -0.00691 1.96655 D107 3.02727 -0.00037 -0.01691 -0.01796 -0.03498 2.99229 D108 0.90815 -0.00079 -0.03475 -0.01582 -0.05095 0.85720 D109 -1.27905 -0.00019 -0.02372 -0.01840 -0.04224 -1.32129 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.200510 0.001800 NO RMS Displacement 0.044974 0.001200 NO Predicted change in Energy=-1.122937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.074283 -0.969708 0.077991 2 6 0 -4.271522 -0.163234 -0.927420 3 6 0 -4.154319 1.280586 -0.394630 4 6 0 -5.327617 2.033142 0.069400 5 6 0 -6.597949 1.170680 -0.090971 6 6 0 -6.465396 -0.325218 0.277449 7 1 0 -5.178376 -2.023389 -0.238678 8 1 0 -5.195914 2.328617 1.131294 9 1 0 -7.406628 1.610981 0.527814 10 1 0 -7.208258 -0.886495 -0.321325 11 6 0 -1.898252 -0.975745 0.078108 12 6 0 -0.498699 -0.343547 0.257080 13 6 0 -0.366013 1.159958 -0.079857 14 6 0 -1.637488 2.018996 0.088228 15 6 0 -2.811172 1.275045 -0.389139 16 6 0 -2.699710 -0.166074 -0.924759 17 1 0 -1.806922 -2.032460 -0.232481 18 1 0 -0.169572 -0.511361 1.301506 19 1 0 0.436484 1.589165 0.554980 20 1 0 -1.772590 2.296037 1.155181 21 1 0 -1.520995 2.977764 -0.455374 22 1 0 -0.008594 1.260222 -1.121198 23 1 0 0.223828 -0.895365 -0.374222 24 1 0 -2.418637 -0.993644 1.053678 25 1 0 -4.544050 -0.998253 1.048105 26 1 0 -6.767697 -0.466064 1.333927 27 1 0 -6.946342 1.249549 -1.137471 28 1 0 -5.442647 2.982309 -0.491686 29 1 0 -2.275915 -0.239300 -1.938719 30 1 0 -4.699713 -0.231542 -1.938768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518445 0.000000 3 C 2.476596 1.543444 0.000000 4 C 3.013529 2.633069 1.469112 0.000000 5 C 2.632749 2.809134 2.464877 1.543795 0.000000 6 C 1.546074 2.508193 2.893333 2.626726 1.546291 7 H 1.105151 2.181038 3.462552 4.070949 3.498440 8 H 3.464562 3.361864 2.124084 1.110077 2.190994 9 H 3.507439 3.885156 3.396701 2.170404 1.109379 10 H 2.172608 3.084619 3.745418 3.494818 2.158126 11 C 3.176037 2.702531 3.225577 4.562238 5.169418 12 C 4.621701 3.958503 4.052911 5.385380 6.294035 13 C 5.169932 4.209774 3.803274 5.040063 6.231955 14 C 4.554560 3.568165 2.666991 3.690204 5.035666 15 C 3.221614 2.119201 1.343169 2.667857 3.799931 16 C 2.699988 1.571817 2.118903 3.568024 4.204567 17 H 3.449853 3.170363 4.063599 5.386608 5.764900 18 H 5.075752 4.681378 4.686807 5.882007 6.789130 19 H 6.094580 5.237722 4.698133 5.801531 7.076414 20 H 4.767243 4.077977 3.017563 3.726426 5.109150 21 H 5.337872 4.201678 3.133449 3.957028 5.401279 22 H 5.663201 4.498481 4.208961 5.505173 6.670007 23 H 5.317895 4.588051 4.889105 6.292177 7.133401 24 H 2.829311 2.836815 3.206605 4.311891 4.843674 25 H 1.105932 2.161997 2.725157 3.280426 3.196915 26 H 2.167644 3.381757 3.587260 3.149427 2.176713 27 H 3.147547 3.032283 2.889320 2.165831 1.105785 28 H 4.009821 3.384647 2.136603 1.108589 2.185703 29 H 3.525830 2.238517 2.867519 4.302257 4.907362 30 H 2.180025 1.100381 2.228980 3.091245 2.997312 6 7 8 9 10 6 C 0.000000 7 H 2.192394 0.000000 8 H 3.063247 4.562575 0.000000 9 H 2.167364 4.331427 2.401343 0.000000 10 H 1.106980 2.328041 4.061598 2.645331 0.000000 11 C 4.617546 3.457908 4.785665 6.102098 5.325756 12 C 5.966760 4.996701 5.474353 7.184216 6.756295 13 C 6.287757 5.772154 5.114742 7.081168 7.145809 14 C 5.370274 5.383831 3.721055 5.800233 6.296276 15 C 4.044568 4.062753 3.018066 4.698071 4.900124 16 C 3.956138 3.172399 4.084345 5.236695 4.605447 17 H 4.987593 3.371472 5.688949 6.723795 5.522278 18 H 6.381281 5.454037 5.775687 7.581419 7.233077 19 H 7.167834 6.723623 5.709889 7.843190 8.083247 20 H 5.446450 5.674475 3.423562 5.710103 6.469549 21 H 5.991146 6.199591 4.055113 6.121719 6.877168 22 H 6.794124 6.187697 5.755300 7.587700 7.555352 23 H 6.745032 5.520382 6.483382 8.082036 7.432279 24 H 4.174397 3.216632 4.330903 5.651608 4.984234 25 H 2.176800 1.763260 3.391152 3.908089 2.997638 26 H 1.107867 2.724754 3.212757 2.317794 1.763722 27 H 2.170991 3.826964 3.061973 1.765126 2.301604 28 H 3.546452 5.019050 1.766991 2.603295 4.256061 29 H 4.740310 3.807545 4.954349 5.985946 5.230950 30 H 2.835142 2.515977 4.028140 4.099550 3.055795 11 12 13 14 15 11 C 0.000000 12 C 1.546109 0.000000 13 C 2.633237 1.546500 0.000000 14 C 3.006089 2.628110 1.543647 0.000000 15 C 2.473418 2.895681 2.467327 1.469312 0.000000 16 C 1.517776 2.504533 2.813958 2.632297 1.541472 17 H 1.105194 2.191699 3.505859 4.067660 3.460152 18 H 2.168107 1.107841 2.177168 3.166943 3.609374 19 H 3.501024 2.167647 1.109612 2.168864 3.396661 20 H 3.446801 3.065418 2.189624 1.110582 2.122734 21 H 4.007139 3.547364 2.186187 1.108292 2.137335 22 H 3.163651 2.170698 1.105528 2.166043 2.896649 23 H 2.171240 1.106838 2.158452 3.488818 3.731237 24 H 1.105829 2.177924 3.183735 3.258572 2.717123 25 H 2.818094 4.173634 4.835925 4.298053 3.199441 26 H 5.054538 6.361991 6.754575 5.834924 4.653440 27 H 5.649140 6.786371 6.665381 5.502574 4.202414 28 H 5.343557 6.005380 5.409508 3.967809 3.138459 29 H 2.180039 2.826817 3.010152 3.100968 2.231802 30 H 3.531262 4.741605 4.916582 4.307071 2.870147 16 17 18 19 20 16 C 0.000000 17 H 2.181677 0.000000 18 H 3.387783 2.710678 0.000000 19 H 3.886670 4.332337 2.310155 0.000000 20 H 3.353758 4.545621 3.236134 2.395813 0.000000 21 H 3.390194 5.023324 4.133638 2.603986 1.766901 22 H 3.052050 3.855588 3.005647 1.765184 3.060473 23 H 3.063010 2.331742 1.763600 2.661114 4.063226 24 H 2.162889 1.762821 2.313505 3.882180 3.354055 25 H 2.826006 3.193956 4.408779 5.634149 4.306368 26 H 4.662636 5.432910 6.598360 7.531995 5.710713 27 H 4.481420 6.164757 7.414447 7.581943 5.754919 28 H 4.198044 6.199484 6.574693 6.131928 4.080742 29 H 1.101399 2.519251 3.874243 4.113263 4.031561 30 H 2.243327 3.810901 5.576725 5.992853 4.952699 21 22 23 24 25 21 H 0.000000 22 H 2.383407 0.000000 23 H 4.248779 2.293152 0.000000 24 H 4.342244 3.952000 3.005191 0.000000 25 H 5.216132 5.511529 4.976571 2.125426 0.000000 26 H 6.526058 7.395483 7.209957 4.389898 2.304240 27 H 5.734665 6.937775 7.522934 5.507556 3.949730 28 H 3.921823 5.735050 6.867248 5.228862 4.361572 29 H 3.622115 2.838600 3.021057 3.089312 3.826430 30 H 4.754404 4.990028 5.208620 3.839121 3.087635 26 27 28 29 30 26 H 0.000000 27 H 3.013810 0.000000 28 H 4.120667 2.383400 0.000000 29 H 5.562170 4.967048 4.743507 0.000000 30 H 3.878413 2.807677 3.602060 2.423811 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586212 -1.450620 -0.221542 2 6 0 0.786307 -0.649190 0.790158 3 6 0 0.673365 0.798914 0.268185 4 6 0 1.848810 1.551287 -0.190677 5 6 0 3.116534 0.683744 -0.037226 6 6 0 2.979234 -0.808952 -0.416729 7 1 0 1.687169 -2.506947 0.087227 8 1 0 1.717635 1.855072 -1.250289 9 1 0 3.926344 1.126149 -0.653024 10 1 0 3.720578 -1.376962 0.177560 11 6 0 -1.589823 -1.446868 -0.220481 12 6 0 -2.987483 -0.809045 -0.394200 13 6 0 -3.115409 0.692310 -0.046019 14 6 0 -1.841352 1.548654 -0.208189 15 6 0 -0.669795 0.797553 0.263170 16 6 0 -0.785508 -0.647167 0.788081 17 1 0 -1.684299 -2.505582 0.082261 18 1 0 -3.317505 -0.968056 -1.439720 19 1 0 -3.916809 1.128707 -0.677332 20 1 0 -1.705782 1.833221 -1.273100 21 1 0 -1.954690 2.503700 0.342586 22 1 0 -3.472140 0.785912 0.996178 23 1 0 -3.711480 -1.363322 0.233251 24 1 0 -1.069849 -1.459101 -1.196358 25 1 0 1.055542 -1.470301 -1.191639 26 1 0 3.280716 -0.942852 -1.474343 27 1 0 3.465548 0.753739 1.009699 28 1 0 1.966971 2.495888 0.377421 29 1 0 -1.209160 -0.726639 1.801631 30 1 0 1.214651 -0.726352 1.800804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0194595 0.6421040 0.5311409 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 416.0218566973 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000655 0.000073 -0.000732 Ang= -0.11 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) = 0.166167775951E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002027940 -0.000675881 -0.001068283 2 6 -0.000634843 0.003679605 0.001644993 3 6 0.000727586 -0.001524094 -0.001227429 4 6 -0.000118352 -0.000384528 0.000723766 5 6 -0.001373893 0.000057411 0.002259726 6 6 0.000244812 0.000427292 0.001144049 7 1 -0.000154380 0.001029069 -0.000523416 8 1 0.000206178 -0.000551598 0.000269176 9 1 0.000674322 -0.000233233 -0.000887146 10 1 -0.000109996 -0.000160590 -0.000090011 11 6 0.002364253 -0.000985896 -0.000884830 12 6 -0.000354952 0.000280621 0.001219612 13 6 0.001330058 0.000074790 0.002488402 14 6 -0.000012171 -0.000425762 0.000931685 15 6 -0.000698985 -0.000508294 -0.001560191 16 6 0.000174083 0.002616733 0.000404229 17 1 0.000108138 0.001006640 -0.000560760 18 1 -0.000842650 0.000499121 -0.000440460 19 1 -0.000629244 -0.000287462 -0.000996069 20 1 -0.000219265 -0.000492429 0.000156165 21 1 0.000350365 0.000181973 -0.000320123 22 1 -0.000741441 -0.000394108 -0.001248872 23 1 0.000238888 -0.000169241 -0.000133637 24 1 -0.000921051 -0.000080407 0.000974484 25 1 0.000899080 -0.000209536 0.000972628 26 1 0.000782436 0.000499666 -0.000456261 27 1 0.000725079 -0.000455331 -0.001151691 28 1 -0.000311678 0.000178399 -0.000207691 29 1 -0.000071297 -0.001268352 -0.000474693 30 1 0.000396862 -0.001724580 -0.000957354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679605 RMS 0.000983430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710136 RMS 0.000381450 Search for a local minimum. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.25D-03 DEPred=-1.12D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 5.0454D+00 1.7639D+00 Trust test= 1.11D+00 RLast= 5.88D-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 --- 0.00129 0.00879 0.01373 0.01535 0.02138 Eigenvalues --- 0.02200 0.02347 0.02490 0.03187 0.03423 Eigenvalues --- 0.03818 0.03893 0.03977 0.04827 0.04855 Eigenvalues --- 0.05191 0.05353 0.05566 0.05800 0.06048 Eigenvalues --- 0.06070 0.06258 0.06372 0.06431 0.06639 Eigenvalues --- 0.06934 0.06947 0.06962 0.07905 0.08175 Eigenvalues --- 0.08507 0.08835 0.08937 0.09711 0.09753 Eigenvalues --- 0.09773 0.09797 0.09833 0.09837 0.10058 Eigenvalues --- 0.10181 0.10248 0.11524 0.12505 0.13000 Eigenvalues --- 0.13007 0.13043 0.17906 0.18624 0.20593 Eigenvalues --- 0.21083 0.21163 0.22701 0.32634 0.33456 Eigenvalues --- 0.35696 0.37132 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37240 0.37248 0.37337 Eigenvalues --- 0.37694 0.38194 0.40158 0.41071 0.41167 Eigenvalues --- 0.42736 0.43656 0.45229 0.45982 0.46438 Eigenvalues --- 0.46459 0.46598 0.50555 0.80442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-8.37553024D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24916 -0.24916 Iteration 1 RMS(Cart)= 0.02072034 RMS(Int)= 0.00032603 Iteration 2 RMS(Cart)= 0.00036393 RMS(Int)= 0.00011612 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86945 0.00017 -0.00040 0.00199 0.00160 2.87105 R2 2.92166 -0.00076 0.00291 -0.00129 0.00167 2.92333 R3 2.08843 -0.00082 0.00306 -0.00232 0.00074 2.08917 R4 2.08991 0.00129 -0.00361 0.00378 0.00017 2.09008 R5 2.91669 -0.00171 0.00207 -0.00286 -0.00073 2.91596 R6 2.97030 0.00055 -0.00118 0.00295 0.00173 2.97204 R7 2.07942 0.00083 -0.00274 0.00149 -0.00125 2.07817 R8 2.77622 0.00022 0.00017 0.00076 0.00090 2.77712 R9 2.53822 -0.00048 0.00106 -0.00057 0.00053 2.53875 R10 2.91735 -0.00030 0.00056 -0.00068 -0.00021 2.91714 R11 2.09774 0.00014 0.00239 0.00028 0.00267 2.10042 R12 2.09493 0.00029 -0.00323 0.00097 -0.00226 2.09267 R13 2.92207 -0.00088 0.00039 -0.00174 -0.00135 2.92072 R14 2.09642 -0.00108 0.00143 -0.00301 -0.00158 2.09484 R15 2.08963 0.00083 -0.00157 0.00236 0.00079 2.09042 R16 2.09189 0.00020 -0.00020 0.00058 0.00038 2.09227 R17 2.09356 -0.00071 -0.00076 -0.00171 -0.00246 2.09110 R18 2.92172 -0.00084 0.00302 -0.00153 0.00154 2.92326 R19 2.86818 0.00045 0.00072 0.00233 0.00309 2.87127 R20 2.08851 -0.00080 0.00274 -0.00231 0.00044 2.08895 R21 2.08971 0.00129 -0.00378 0.00378 0.00000 2.08971 R22 2.92246 -0.00069 0.00037 -0.00147 -0.00113 2.92133 R23 2.09352 -0.00074 -0.00066 -0.00182 -0.00248 2.09104 R24 2.09162 0.00032 -0.00027 0.00088 0.00061 2.09223 R25 2.91707 -0.00017 0.00034 -0.00055 -0.00031 2.91676 R26 2.09686 -0.00114 0.00151 -0.00318 -0.00166 2.09520 R27 2.08915 0.00090 -0.00181 0.00261 0.00079 2.08994 R28 2.77660 0.00011 0.00056 0.00051 0.00105 2.77764 R29 2.09870 0.00005 0.00214 0.00012 0.00227 2.10097 R30 2.09437 0.00035 -0.00331 0.00111 -0.00219 2.09217 R31 2.91296 -0.00133 0.00061 -0.00134 -0.00068 2.91228 R32 2.08134 0.00049 -0.00271 0.00076 -0.00195 2.07940 A1 1.91740 0.00046 0.00016 0.00093 0.00102 1.91842 A2 1.94599 -0.00030 0.00047 -0.00122 -0.00071 1.94528 A3 1.91884 -0.00034 0.00368 -0.00361 0.00003 1.91887 A4 1.92800 -0.00001 -0.00437 0.00156 -0.00275 1.92526 A5 1.90602 -0.00008 0.00140 -0.00001 0.00134 1.90736 A6 1.84616 0.00024 -0.00123 0.00235 0.00111 1.84727 A7 1.88432 -0.00018 0.00340 -0.00130 0.00199 1.88632 A8 2.12538 0.00010 0.00422 -0.00296 0.00128 2.12666 A9 1.94966 -0.00020 -0.00163 -0.00196 -0.00359 1.94607 A10 1.49590 -0.00014 0.00013 -0.00024 -0.00010 1.49580 A11 1.98765 0.00067 -0.00290 0.01111 0.00821 1.99586 A12 1.97205 -0.00011 -0.00275 -0.00181 -0.00460 1.96745 A13 2.12654 -0.00011 -0.00047 -0.00253 -0.00366 2.12288 A14 1.64435 0.00028 -0.00066 0.00077 0.00010 1.64445 A15 2.49718 -0.00021 -0.00086 -0.00064 -0.00158 2.49560 A16 1.91579 0.00028 -0.00069 -0.00171 -0.00308 1.91271 A17 1.92170 -0.00007 -0.00689 -0.00104 -0.00773 1.91397 A18 1.94077 -0.00010 0.00736 0.00077 0.00827 1.94905 A19 1.92378 -0.00027 -0.00123 -0.00030 -0.00151 1.92228 A20 1.91810 -0.00011 0.00106 -0.00068 0.00056 1.91866 A21 1.84271 0.00027 0.00053 0.00311 0.00363 1.84633 A22 2.03216 -0.00026 -0.00301 -0.00576 -0.00920 2.02296 A23 1.89669 0.00007 0.00013 0.00246 0.00284 1.89953 A24 1.89412 -0.00010 0.00174 -0.00203 -0.00029 1.89383 A25 1.88972 0.00018 0.00225 0.00410 0.00644 1.89616 A26 1.89810 -0.00003 0.00052 -0.00182 -0.00116 1.89695 A27 1.84408 0.00019 -0.00156 0.00401 0.00238 1.84647 A28 2.03719 -0.00010 -0.00221 -0.00428 -0.00672 2.03047 A29 1.89934 -0.00006 -0.00152 -0.00015 -0.00154 1.89780 A30 1.89183 -0.00002 0.00137 0.00062 0.00198 1.89381 A31 1.87980 0.00000 0.00015 0.00007 0.00021 1.88000 A32 1.90372 0.00002 0.00256 0.00139 0.00406 1.90778 A33 1.84237 0.00018 -0.00018 0.00308 0.00286 1.84523 A34 1.91384 0.00037 -0.00014 0.00101 0.00081 1.91464 A35 1.92697 0.00007 -0.00438 0.00203 -0.00231 1.92466 A36 1.90760 -0.00006 0.00175 -0.00015 0.00157 1.90917 A37 1.94766 -0.00030 0.00042 -0.00130 -0.00086 1.94681 A38 1.92097 -0.00035 0.00315 -0.00437 -0.00126 1.91971 A39 1.84558 0.00026 -0.00067 0.00278 0.00211 1.84768 A40 2.03753 -0.00010 -0.00188 -0.00401 -0.00614 2.03139 A41 1.89243 -0.00002 0.00107 0.00053 0.00161 1.89405 A42 1.89761 -0.00003 -0.00177 0.00004 -0.00161 1.89600 A43 1.90411 0.00004 0.00265 0.00158 0.00434 1.90845 A44 1.88013 -0.00003 0.00002 -0.00042 -0.00041 1.87972 A45 1.84238 0.00018 0.00008 0.00298 0.00302 1.84540 A46 2.03380 -0.00011 -0.00364 -0.00477 -0.00879 2.02500 A47 1.88963 0.00011 0.00222 0.00396 0.00629 1.89592 A48 1.89772 -0.00006 0.00066 -0.00217 -0.00141 1.89631 A49 1.89457 0.00007 0.00045 0.00286 0.00351 1.89808 A50 1.89483 -0.00017 0.00196 -0.00273 -0.00076 1.89407 A51 1.84420 0.00020 -0.00153 0.00373 0.00213 1.84633 A52 1.91857 0.00021 -0.00153 -0.00171 -0.00384 1.91474 A53 1.92158 -0.00025 -0.00082 -0.00021 -0.00101 1.92056 A54 1.91924 -0.00009 0.00157 -0.00084 0.00088 1.92012 A55 1.91905 -0.00004 -0.00651 -0.00089 -0.00727 1.91178 A56 1.94188 -0.00009 0.00659 0.00067 0.00742 1.94930 A57 1.84232 0.00027 0.00087 0.00316 0.00402 1.84634 A58 2.49481 -0.00007 -0.00209 -0.00058 -0.00267 2.49213 A59 1.64561 0.00016 -0.00018 0.00055 0.00035 1.64596 A60 2.12762 -0.00014 0.00069 -0.00268 -0.00253 2.12509 A61 2.12955 0.00011 0.00346 -0.00301 0.00046 2.13001 A62 1.49732 -0.00029 0.00071 -0.00107 -0.00035 1.49697 A63 1.96421 0.00014 -0.00191 0.00109 -0.00082 1.96338 A64 1.88317 -0.00010 0.00079 -0.00082 -0.00010 1.88307 A65 1.94942 -0.00033 -0.00199 -0.00219 -0.00417 1.94525 A66 1.99310 0.00059 -0.00026 0.00787 0.00761 2.00072 D1 1.01648 -0.00002 -0.00177 0.00350 0.00160 1.01807 D2 2.69579 -0.00028 0.00218 0.00118 0.00329 2.69908 D3 -1.18191 -0.00061 0.00058 -0.00841 -0.00788 -1.18978 D4 -3.12332 0.00009 -0.00692 0.00531 -0.00168 -3.12499 D5 -1.44401 -0.00016 -0.00296 0.00298 0.00002 -1.44399 D6 0.96149 -0.00050 -0.00457 -0.00660 -0.01115 0.95034 D7 -1.08154 -0.00001 -0.00587 0.00520 -0.00072 -1.08227 D8 0.59777 -0.00026 -0.00192 0.00288 0.00097 0.59874 D9 3.00326 -0.00059 -0.00352 -0.00670 -0.01020 2.99306 D10 -0.38367 0.00023 0.00080 0.00362 0.00447 -0.37920 D11 1.74729 0.00011 -0.00187 0.00052 -0.00127 1.74602 D12 -2.54042 0.00028 -0.00215 0.00439 0.00234 -2.53808 D13 -2.53764 0.00029 0.00310 0.00346 0.00654 -2.53110 D14 -0.40667 0.00017 0.00043 0.00036 0.00080 -0.40588 D15 1.58880 0.00035 0.00015 0.00423 0.00441 1.59320 D16 1.72210 0.00005 0.00627 -0.00026 0.00598 1.72809 D17 -2.43012 -0.00007 0.00360 -0.00336 0.00024 -2.42987 D18 -0.43465 0.00010 0.00332 0.00051 0.00385 -0.43079 D19 -0.86850 0.00026 0.01628 0.00869 0.02498 -0.84352 D20 2.12729 0.00004 0.00494 -0.00274 0.00226 2.12955 D21 -2.99885 0.00023 0.01143 0.01205 0.02343 -2.97542 D22 -0.00306 0.00000 0.00009 0.00061 0.00071 -0.00235 D23 1.30734 0.00033 0.01474 0.01294 0.02763 1.33497 D24 -1.98006 0.00011 0.00340 0.00151 0.00492 -1.97514 D25 0.00274 0.00000 -0.00285 -0.00051 -0.00336 -0.00062 D26 -1.89104 0.00029 -0.00466 0.00154 -0.00308 -1.89412 D27 2.39404 -0.00024 -0.00447 -0.00668 -0.01112 2.38292 D28 1.89645 -0.00029 0.00173 -0.00258 -0.00089 1.89555 D29 0.00266 0.00000 -0.00008 -0.00053 -0.00062 0.00205 D30 -1.99543 -0.00053 0.00011 -0.00876 -0.00866 -2.00410 D31 -2.39434 0.00037 -0.00170 0.00925 0.00752 -2.38682 D32 1.99506 0.00066 -0.00351 0.01130 0.00780 2.00285 D33 -0.00304 0.00013 -0.00332 0.00307 -0.00025 -0.00329 D34 -0.01483 0.00006 -0.02432 -0.02076 -0.04500 -0.05984 D35 2.10601 -0.00014 -0.03094 -0.02291 -0.05377 2.05224 D36 -2.14105 0.00008 -0.02995 -0.01926 -0.04912 -2.19017 D37 -2.91283 0.00037 -0.00541 -0.00164 -0.00704 -2.91987 D38 -0.79198 0.00016 -0.01203 -0.00379 -0.01581 -0.80779 D39 1.24415 0.00039 -0.01104 -0.00013 -0.01116 1.23299 D40 -2.93173 0.00033 0.01190 0.01791 0.02980 -2.90193 D41 0.00312 0.00000 -0.00009 -0.00062 -0.00072 0.00240 D42 0.00293 0.00005 -0.00415 0.00141 -0.00277 0.00016 D43 2.93778 -0.00028 -0.01614 -0.01712 -0.03330 2.90449 D44 0.70954 0.00009 0.02036 0.02643 0.04684 0.75638 D45 2.84795 0.00019 0.02129 0.02972 0.05105 2.89899 D46 -1.43793 0.00039 0.02043 0.03466 0.05519 -1.38274 D47 -1.41005 0.00018 0.03030 0.02903 0.05939 -1.35066 D48 0.72835 0.00028 0.03123 0.03232 0.06360 0.79195 D49 2.72567 0.00048 0.03037 0.03726 0.06774 2.79340 D50 2.84924 0.00007 0.02975 0.02582 0.05553 2.90478 D51 -1.29554 0.00017 0.03068 0.02911 0.05974 -1.23580 D52 0.70177 0.00038 0.02981 0.03405 0.06388 0.76565 D53 -0.51952 -0.00004 -0.00895 -0.01756 -0.02632 -0.54584 D54 -2.66066 0.00011 -0.00547 -0.01442 -0.01978 -2.68044 D55 1.63111 -0.00012 -0.00662 -0.01876 -0.02531 1.60580 D56 -2.66156 -0.00009 -0.00880 -0.02002 -0.02866 -2.69022 D57 1.48048 0.00007 -0.00532 -0.01687 -0.02212 1.45837 D58 -0.51093 -0.00016 -0.00646 -0.02121 -0.02764 -0.53858 D59 1.62587 -0.00038 -0.00840 -0.02593 -0.03424 1.59164 D60 -0.51526 -0.00023 -0.00492 -0.02278 -0.02770 -0.54296 D61 -2.50668 -0.00046 -0.00607 -0.02713 -0.03322 -2.53990 D62 0.41792 -0.00024 -0.00011 -0.00424 -0.00441 0.41351 D63 2.57594 -0.00028 0.00295 -0.00464 -0.00179 2.57416 D64 -1.71233 -0.00010 0.00268 -0.00084 0.00177 -1.71056 D65 2.57086 -0.00032 -0.00267 -0.00383 -0.00649 2.56437 D66 -1.55430 -0.00036 0.00039 -0.00424 -0.00387 -1.55817 D67 0.44061 -0.00018 0.00012 -0.00044 -0.00031 0.44030 D68 -1.68926 0.00000 -0.00495 0.00060 -0.00435 -1.69361 D69 0.46877 -0.00004 -0.00190 0.00020 -0.00172 0.46704 D70 2.46367 0.00014 -0.00216 0.00400 0.00184 2.46551 D71 -2.71319 0.00042 -0.00250 0.00052 -0.00192 -2.71512 D72 -1.03124 0.00004 0.00024 -0.00255 -0.00224 -1.03348 D73 1.17312 0.00049 -0.00090 0.00540 0.00454 1.17765 D74 1.42928 0.00028 0.00289 -0.00188 0.00103 1.43030 D75 3.11123 -0.00010 0.00563 -0.00495 0.00071 3.11194 D76 -0.96760 0.00035 0.00449 0.00300 0.00748 -0.96011 D77 -0.61413 0.00037 0.00150 -0.00177 -0.00026 -0.61440 D78 1.06782 -0.00002 0.00424 -0.00484 -0.00058 1.06725 D79 -3.01101 0.00044 0.00310 0.00312 0.00620 -3.00481 D80 0.48620 0.00005 0.00943 0.01717 0.02646 0.51266 D81 2.62653 0.00015 0.00923 0.02075 0.02987 2.65640 D82 -1.66102 0.00041 0.00892 0.02607 0.03494 -1.62609 D83 -1.66582 0.00013 0.00718 0.01815 0.02527 -1.64055 D84 0.47451 0.00023 0.00699 0.02172 0.02868 0.50319 D85 2.47014 0.00049 0.00668 0.02704 0.03375 2.50389 D86 2.62556 -0.00009 0.00576 0.01408 0.01974 2.64530 D87 -1.51730 0.00001 0.00556 0.01765 0.02315 -1.49415 D88 0.47833 0.00027 0.00525 0.02298 0.02822 0.50655 D89 -0.70208 -0.00008 -0.01970 -0.02505 -0.04475 -0.74683 D90 1.41460 -0.00016 -0.02945 -0.02741 -0.05689 1.35771 D91 -2.84577 -0.00004 -0.02795 -0.02419 -0.05209 -2.89786 D92 -2.83983 -0.00020 -0.02040 -0.02920 -0.04960 -2.88944 D93 -0.72315 -0.00029 -0.03016 -0.03155 -0.06174 -0.78489 D94 1.29966 -0.00016 -0.02866 -0.02833 -0.05694 1.24272 D95 1.44664 -0.00038 -0.01984 -0.03365 -0.05355 1.39309 D96 -2.71986 -0.00046 -0.02960 -0.03600 -0.06569 -2.78555 D97 -0.69705 -0.00034 -0.02810 -0.03278 -0.06089 -0.75794 D98 2.92694 -0.00047 0.00702 -0.00195 0.00510 2.93204 D99 0.02887 -0.00011 0.02128 0.01958 0.04085 0.06972 D100 0.80874 -0.00026 0.01345 0.00000 0.01344 0.82218 D101 -2.08933 0.00010 0.02771 0.02153 0.04919 -2.04014 D102 -1.22596 -0.00051 0.01231 -0.00374 0.00856 -1.21740 D103 2.15916 -0.00014 0.02657 0.01779 0.04431 2.20347 D104 -0.00306 0.00000 0.00009 0.00061 0.00071 -0.00235 D105 -2.13816 0.00000 -0.00389 0.00425 0.00035 -2.13780 D106 1.96655 0.00009 -0.00172 0.00218 0.00049 1.96703 D107 2.99229 -0.00023 -0.00872 -0.01227 -0.02102 2.97128 D108 0.85720 -0.00023 -0.01269 -0.00863 -0.02138 0.83582 D109 -1.32129 -0.00014 -0.01052 -0.01070 -0.02124 -1.34253 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.098362 0.001800 NO RMS Displacement 0.020770 0.001200 NO Predicted change in Energy=-2.305247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.077067 -0.963258 0.083218 2 6 0 -4.272085 -0.161759 -0.925668 3 6 0 -4.153922 1.285235 -0.402911 4 6 0 -5.325732 2.027480 0.082497 5 6 0 -6.596209 1.171834 -0.109140 6 6 0 -6.470421 -0.319584 0.276431 7 1 0 -5.181873 -2.018404 -0.229674 8 1 0 -5.191243 2.277494 1.157123 9 1 0 -7.422223 1.621164 0.477943 10 1 0 -7.209879 -0.885870 -0.322212 11 6 0 -1.896563 -0.968266 0.086274 12 6 0 -0.494761 -0.337150 0.258344 13 6 0 -0.367264 1.161391 -0.099333 14 6 0 -1.638245 2.014924 0.096706 15 6 0 -2.810492 1.279407 -0.398629 16 6 0 -2.699357 -0.165340 -0.923399 17 1 0 -1.805233 -2.027181 -0.217570 18 1 0 -0.164393 -0.494143 1.302670 19 1 0 0.453475 1.600660 0.502929 20 1 0 -1.775828 2.251510 1.174277 21 1 0 -1.521880 2.990603 -0.413438 22 1 0 -0.045693 1.247152 -1.154017 23 1 0 0.224426 -0.895866 -0.371270 24 1 0 -2.417229 -0.977526 1.061815 25 1 0 -4.548054 -0.987422 1.054219 26 1 0 -6.774968 -0.451528 1.332046 27 1 0 -6.908355 1.238994 -1.168262 28 1 0 -5.441091 2.996899 -0.440221 29 1 0 -2.277122 -0.254417 -1.935622 30 1 0 -4.695677 -0.245384 -1.937081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519292 0.000000 3 C 2.478758 1.543059 0.000000 4 C 3.001058 2.630464 1.469588 0.000000 5 C 2.627435 2.801204 2.462505 1.543686 0.000000 6 C 1.546960 2.510505 2.898814 2.618517 1.545579 7 H 1.105540 2.181571 3.464207 4.060459 3.491775 8 H 3.415960 3.336589 2.119981 1.111492 2.190853 9 H 3.512094 3.882308 3.401551 2.171807 1.108541 10 H 2.172383 3.085309 3.749545 3.493052 2.157808 11 C 3.180509 2.705103 3.226955 4.553428 5.167677 12 C 4.628197 3.962426 4.056950 5.381513 6.296010 13 C 5.170078 4.204900 3.800825 5.036822 6.228962 14 C 4.549203 3.566554 2.666588 3.687536 5.033347 15 C 3.224761 2.119194 1.343449 2.667869 3.798293 16 C 2.702490 1.572733 2.119159 3.566249 4.199584 17 H 3.453593 3.172784 4.064823 5.378125 5.761849 18 H 5.083453 4.684987 4.689513 5.872548 6.792418 19 H 6.110378 5.241939 4.706181 5.810178 7.089186 20 H 4.735327 4.057700 3.012729 3.720751 5.103815 21 H 5.340322 4.214664 3.136245 3.955104 5.399013 22 H 5.633062 4.460893 4.176500 5.478750 6.633755 23 H 5.321366 4.589649 4.891639 6.289365 7.131982 24 H 2.834183 2.838319 3.206496 4.295174 4.843012 25 H 1.106021 2.162830 2.728286 3.261696 3.195424 26 H 2.168941 3.383144 3.591143 3.131635 2.178136 27 H 3.125657 2.995143 2.859161 2.165826 1.106203 28 H 4.011153 3.402845 2.141960 1.107391 2.185126 29 H 3.523899 2.237961 2.870907 4.309743 4.901504 30 H 2.177707 1.099718 2.233825 3.105089 2.993643 6 7 8 9 10 6 C 0.000000 7 H 2.191458 0.000000 8 H 3.026009 4.514203 0.000000 9 H 2.170953 4.332014 2.422670 0.000000 10 H 1.107182 2.324652 4.033634 2.640182 0.000000 11 C 4.623540 3.463506 4.747271 6.114856 5.329632 12 C 5.975713 5.003378 5.449872 7.202287 6.762466 13 C 6.291503 5.771356 5.108340 7.093454 7.145792 14 C 5.369558 5.378806 3.717152 5.809887 6.295491 15 C 4.050624 4.065409 3.014053 4.706723 4.903965 16 C 3.960342 3.174584 4.062696 5.240307 4.607103 17 H 4.992385 3.376673 5.646686 6.733850 5.524829 18 H 6.391371 5.463200 5.742157 7.604656 7.241033 19 H 7.188809 6.737319 5.722666 7.875764 8.098807 20 H 5.427325 5.639537 3.415556 5.723984 6.450701 21 H 5.993440 6.206406 4.054554 6.122415 6.883945 22 H 6.765943 6.156185 5.734079 7.564151 7.521120 23 H 6.750748 5.523424 6.460315 8.094928 7.434474 24 H 4.180680 3.224070 4.277779 5.669574 4.989332 25 H 2.178637 1.764379 3.329258 3.923986 2.998364 26 H 1.106563 2.726173 3.160118 2.333341 1.764758 27 H 2.169813 3.804252 3.071542 1.766383 2.306896 28 H 3.545725 5.026409 1.769598 2.580805 4.268306 29 H 4.741433 3.802563 4.946488 5.984578 5.228185 30 H 2.838108 2.509028 4.023009 4.092725 3.056016 11 12 13 14 15 11 C 0.000000 12 C 1.546921 0.000000 13 C 2.628431 1.545902 0.000000 14 C 2.994371 2.620292 1.543484 0.000000 15 C 2.474355 2.899566 2.464320 1.469866 0.000000 16 C 1.519410 2.507245 2.806770 2.630613 1.541113 17 H 1.105424 2.190898 3.499818 4.057741 3.460759 18 H 2.169061 1.106529 2.178890 3.149921 3.611335 19 H 3.506517 2.171193 1.108733 2.170696 3.401395 20 H 3.400777 3.030054 2.189634 1.111783 2.118855 21 H 4.007836 3.546859 2.185822 1.107131 2.142179 22 H 3.141993 2.169433 1.105948 2.165642 2.866316 23 H 2.170987 1.107163 2.157859 3.487298 3.734072 24 H 1.105829 2.179800 3.182073 3.239291 2.716855 25 H 2.822709 4.181561 4.840154 4.289278 3.204435 26 H 5.061403 6.372355 6.760845 5.830555 4.659232 27 H 5.618177 6.756746 6.628311 5.475059 4.169705 28 H 5.344475 6.005836 5.406387 3.964115 3.141904 29 H 2.177721 2.827922 3.004002 3.112624 2.235945 30 H 3.528677 4.740887 4.908309 4.311980 2.871541 16 17 18 19 20 16 C 0.000000 17 H 2.182683 0.000000 18 H 3.389622 2.711769 0.000000 19 H 3.885037 4.333833 2.325843 0.000000 20 H 3.330813 4.499477 3.186192 2.417459 0.000000 21 H 3.406830 5.029593 4.114760 2.583350 1.769629 22 H 3.015005 3.833298 3.013554 1.766241 3.069700 23 H 3.063825 2.328737 1.764833 2.655057 4.036795 24 H 2.163404 1.764409 2.316665 3.898760 3.294043 25 H 2.829218 3.197126 4.418318 5.658390 4.265012 26 H 4.666855 5.438957 6.610777 7.559715 5.685306 27 H 4.443847 6.132990 7.388524 7.557791 5.731972 28 H 4.213113 6.205676 6.562666 6.130655 4.073863 29 H 1.100369 2.513379 3.873967 4.104144 4.025225 30 H 2.240369 3.806072 5.575877 5.989599 4.943738 21 22 23 24 25 21 H 0.000000 22 H 2.401502 0.000000 23 H 4.260987 2.297430 0.000000 24 H 4.327132 3.934881 3.006450 0.000000 25 H 5.209264 5.490072 4.981664 2.130862 0.000000 26 H 6.518429 7.372189 7.217357 4.397680 2.307274 27 H 5.714193 6.862682 7.487950 5.482374 3.932858 28 H 3.919308 5.716769 6.874334 5.214970 4.348067 29 H 3.663003 2.800873 3.019337 3.086607 3.825387 30 H 4.781851 4.946030 5.204067 3.836761 3.085497 26 27 28 29 30 26 H 0.000000 27 H 3.021125 0.000000 28 H 4.100220 2.402735 0.000000 29 H 5.563014 4.926199 4.776817 0.000000 30 H 3.879837 2.773157 3.648100 2.418573 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589540 -1.445384 -0.226740 2 6 0 0.787036 -0.648659 0.787885 3 6 0 0.672697 0.802224 0.275154 4 6 0 1.846404 1.544586 -0.205470 5 6 0 3.114583 0.684161 -0.020111 6 6 0 2.984601 -0.804212 -0.415920 7 1 0 1.691539 -2.502945 0.078837 8 1 0 1.712305 1.802373 -1.278306 9 1 0 3.941664 1.135264 -0.604325 10 1 0 3.722668 -1.376638 0.178586 11 6 0 -1.590966 -1.441657 -0.228895 12 6 0 -2.991080 -0.805531 -0.396196 13 6 0 -3.114370 0.690852 -0.028156 14 6 0 -1.841107 1.542231 -0.218679 15 6 0 -0.670744 0.800107 0.271227 16 6 0 -0.785696 -0.647916 0.786055 17 1 0 -1.685115 -2.502388 0.067667 18 1 0 -3.322165 -0.954412 -1.441482 19 1 0 -3.934066 1.136510 -0.627133 20 1 0 -1.703172 1.785865 -1.294634 21 1 0 -1.954656 2.514684 0.298215 22 1 0 -3.435414 0.770217 1.027189 23 1 0 -3.711623 -1.366603 0.229762 24 1 0 -1.070597 -1.445615 -1.204629 25 1 0 1.060196 -1.461401 -1.197730 26 1 0 3.288494 -0.929707 -1.472510 27 1 0 3.427204 0.743160 1.039357 28 1 0 1.964565 2.510057 0.323887 29 1 0 -1.207895 -0.742814 1.797763 30 1 0 1.210677 -0.740418 1.798573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0275166 0.6416408 0.5316697 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 416.1700493536 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 0.000036 -0.000165 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) = 0.162794154766E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 -0.002002602 -0.000808105 -0.000971075 2 6 -0.000120571 0.002693196 0.001573743 3 6 0.000713253 -0.001874154 -0.000711847 4 6 -0.000227811 -0.000224535 0.001099987 5 6 -0.000921934 0.000084466 0.001859581 6 6 0.000754157 0.000253583 0.000353762 7 1 0.000072391 0.001160224 -0.000417948 8 1 -0.000117595 -0.000247593 -0.000229584 9 1 0.000610405 -0.000398660 -0.000650585 10 1 -0.000216390 -0.000148855 0.000169388 11 6 0.002094108 -0.000867954 -0.001104820 12 6 -0.000839534 0.000108597 0.000419908 13 6 0.000928420 0.000069761 0.002027956 14 6 0.000058102 -0.000467403 0.001232996 15 6 -0.000855635 -0.000593569 -0.001000001 16 6 0.000145641 0.001718063 0.001004868 17 1 -0.000104561 0.001110746 -0.000439929 18 1 -0.000655341 0.000537701 -0.000078183 19 1 -0.000598905 -0.000434303 -0.000729811 20 1 0.000107638 -0.000164128 -0.000268432 21 1 0.000110784 0.000368371 -0.000458733 22 1 -0.000532219 -0.000174065 -0.001066232 23 1 0.000325511 -0.000164631 0.000172026 24 1 -0.000711692 -0.000137866 0.000901285 25 1 0.000724751 -0.000182910 0.000836111 26 1 0.000625566 0.000516760 -0.000087460 27 1 0.000526851 -0.000217789 -0.000955025 28 1 -0.000024034 0.000352142 -0.000387049 29 1 0.000056620 -0.000768038 -0.000893858 30 1 0.000074625 -0.001099054 -0.001201037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693196 RMS 0.000837707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506772 RMS 0.000339704 Search for a local minimum. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -3.37D-04 DEPred=-2.31D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D+00 9.2239D-01 Trust test= 1.46D+00 RLast= 3.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00517 0.01371 0.01538 0.01904 Eigenvalues --- 0.02202 0.02318 0.02365 0.03166 0.03504 Eigenvalues --- 0.03769 0.03866 0.04001 0.04855 0.04897 Eigenvalues --- 0.05198 0.05364 0.05593 0.05817 0.06056 Eigenvalues --- 0.06082 0.06231 0.06373 0.06427 0.06644 Eigenvalues --- 0.06875 0.06976 0.06985 0.07847 0.08132 Eigenvalues --- 0.08469 0.08820 0.08874 0.09679 0.09703 Eigenvalues --- 0.09718 0.09726 0.09768 0.09790 0.09982 Eigenvalues --- 0.10195 0.10221 0.11275 0.12479 0.12960 Eigenvalues --- 0.12966 0.12997 0.17879 0.18514 0.20533 Eigenvalues --- 0.20974 0.21081 0.22651 0.32334 0.33494 Eigenvalues --- 0.34945 0.36864 0.37175 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37248 0.37271 Eigenvalues --- 0.37359 0.37777 0.40031 0.40968 0.41063 Eigenvalues --- 0.42611 0.42955 0.45159 0.45964 0.46153 Eigenvalues --- 0.46458 0.46479 0.50254 0.80258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-7.52318234D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01110 -1.12918 0.11808 Iteration 1 RMS(Cart)= 0.02731579 RMS(Int)= 0.00035637 Iteration 2 RMS(Cart)= 0.00059034 RMS(Int)= 0.00008211 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87105 0.00000 0.00181 0.00043 0.00222 2.87326 R2 2.92333 -0.00088 0.00031 -0.00051 -0.00030 2.92303 R3 2.08917 -0.00100 -0.00070 0.00001 -0.00070 2.08847 R4 2.09008 0.00108 0.00188 0.00165 0.00354 2.09361 R5 2.91596 -0.00151 -0.00171 -0.00434 -0.00599 2.90997 R6 2.97204 0.00021 0.00231 0.00442 0.00655 2.97859 R7 2.07817 0.00116 0.00003 0.00096 0.00099 2.07916 R8 2.77712 0.00025 0.00083 0.00090 0.00184 2.77896 R9 2.53875 -0.00069 0.00003 0.00070 0.00092 2.53967 R10 2.91714 -0.00041 -0.00047 -0.00008 -0.00054 2.91660 R11 2.10042 -0.00029 0.00157 0.00085 0.00242 2.10284 R12 2.09267 0.00049 -0.00076 -0.00044 -0.00120 2.09147 R13 2.92072 -0.00066 -0.00155 -0.00144 -0.00306 2.91766 R14 2.09484 -0.00096 -0.00228 -0.00178 -0.00406 2.09078 R15 2.09042 0.00075 0.00154 0.00149 0.00304 2.09346 R16 2.09227 0.00013 0.00048 0.00075 0.00123 2.09350 R17 2.09110 -0.00032 -0.00213 -0.00090 -0.00303 2.08807 R18 2.92326 -0.00096 0.00012 -0.00081 -0.00080 2.92246 R19 2.87127 0.00000 0.00278 0.00138 0.00414 2.87541 R20 2.08895 -0.00095 -0.00086 -0.00025 -0.00111 2.08784 R21 2.08971 0.00113 0.00179 0.00171 0.00350 2.09321 R22 2.92133 -0.00054 -0.00132 -0.00138 -0.00278 2.91855 R23 2.09104 -0.00035 -0.00220 -0.00092 -0.00311 2.08793 R24 2.09223 0.00020 0.00075 0.00086 0.00161 2.09384 R25 2.91676 -0.00028 -0.00047 0.00002 -0.00044 2.91632 R26 2.09520 -0.00101 -0.00240 -0.00196 -0.00436 2.09084 R27 2.08994 0.00085 0.00166 0.00173 0.00339 2.09333 R28 2.77764 0.00012 0.00079 0.00093 0.00184 2.77948 R29 2.10097 -0.00031 0.00128 0.00052 0.00180 2.10276 R30 2.09217 0.00055 -0.00065 -0.00029 -0.00094 2.09123 R31 2.91228 -0.00108 -0.00098 -0.00363 -0.00448 2.90781 R32 2.07940 0.00091 -0.00068 0.00003 -0.00066 2.07874 A1 1.91842 0.00028 0.00095 0.01030 0.01111 1.92953 A2 1.94528 -0.00029 -0.00094 -0.00532 -0.00615 1.93913 A3 1.91887 -0.00027 -0.00171 -0.00181 -0.00355 1.91531 A4 1.92526 0.00016 -0.00071 -0.00448 -0.00511 1.92015 A5 1.90736 -0.00008 0.00069 0.00061 0.00135 1.90871 A6 1.84727 0.00018 0.00170 0.00030 0.00196 1.84923 A7 1.88632 -0.00017 0.00040 0.00729 0.00765 1.89397 A8 2.12666 -0.00005 -0.00070 -0.00494 -0.00580 2.12086 A9 1.94607 -0.00001 -0.00286 -0.00048 -0.00356 1.94251 A10 1.49580 -0.00010 -0.00017 -0.00053 -0.00062 1.49517 A11 1.99586 0.00041 0.00968 0.00686 0.01656 2.01242 A12 1.96745 -0.00004 -0.00334 -0.00534 -0.00869 1.95876 A13 2.12288 0.00013 -0.00347 0.00651 0.00274 2.12562 A14 1.64445 0.00025 0.00041 0.00078 0.00114 1.64559 A15 2.49560 -0.00041 -0.00119 -0.00933 -0.01071 2.48488 A16 1.91271 -0.00006 -0.00278 0.00565 0.00288 1.91559 A17 1.91397 0.00015 -0.00455 -0.00440 -0.00896 1.90501 A18 1.94905 -0.00012 0.00488 0.00068 0.00557 1.95461 A19 1.92228 -0.00024 -0.00094 -0.00306 -0.00395 1.91833 A20 1.91866 0.00017 0.00006 -0.00044 -0.00042 1.91825 A21 1.84633 0.00010 0.00342 0.00123 0.00464 1.85097 A22 2.02296 -0.00014 -0.00787 0.00401 -0.00393 2.01903 A23 1.89953 0.00003 0.00281 -0.00185 0.00103 1.90056 A24 1.89383 -0.00006 -0.00112 -0.00143 -0.00264 1.89119 A25 1.89616 0.00011 0.00545 0.00085 0.00633 1.90249 A26 1.89695 -0.00006 -0.00141 -0.00290 -0.00436 1.89259 A27 1.84647 0.00015 0.00315 0.00110 0.00426 1.85072 A28 2.03047 0.00003 -0.00574 0.00628 0.00027 2.03074 A29 1.89780 -0.00006 -0.00083 -0.00442 -0.00514 1.89266 A30 1.89381 0.00002 0.00135 -0.00039 0.00099 1.89480 A31 1.88000 -0.00002 0.00014 -0.00184 -0.00168 1.87832 A32 1.90778 -0.00009 0.00289 -0.00124 0.00178 1.90956 A33 1.84523 0.00013 0.00298 0.00118 0.00413 1.84935 A34 1.91464 0.00023 0.00089 0.01026 0.01102 1.92566 A35 1.92466 0.00020 -0.00026 -0.00389 -0.00408 1.92057 A36 1.90917 -0.00008 0.00076 0.00037 0.00118 1.91035 A37 1.94681 -0.00028 -0.00106 -0.00543 -0.00639 1.94041 A38 1.91971 -0.00025 -0.00277 -0.00261 -0.00541 1.91430 A39 1.84768 0.00017 0.00245 0.00093 0.00334 1.85102 A40 2.03139 -0.00001 -0.00532 0.00599 0.00041 2.03181 A41 1.89405 0.00004 0.00112 -0.00062 0.00054 1.89458 A42 1.89600 -0.00002 -0.00079 -0.00373 -0.00441 1.89158 A43 1.90845 -0.00008 0.00313 -0.00121 0.00205 1.91049 A44 1.87972 -0.00003 -0.00042 -0.00206 -0.00246 1.87725 A45 1.84540 0.00011 0.00302 0.00124 0.00423 1.84963 A46 2.02500 -0.00002 -0.00717 0.00405 -0.00319 2.02181 A47 1.89592 0.00006 0.00531 0.00074 0.00608 1.90199 A48 1.89631 -0.00009 -0.00174 -0.00298 -0.00476 1.89155 A49 1.89808 0.00001 0.00334 -0.00119 0.00222 1.90031 A50 1.89407 -0.00011 -0.00170 -0.00188 -0.00367 1.89040 A51 1.84633 0.00017 0.00288 0.00103 0.00393 1.85026 A52 1.91474 -0.00007 -0.00315 0.00488 0.00178 1.91652 A53 1.92056 -0.00023 -0.00064 -0.00211 -0.00270 1.91786 A54 1.92012 0.00013 0.00014 -0.00114 -0.00104 1.91908 A55 1.91178 0.00016 -0.00427 -0.00338 -0.00766 1.90412 A56 1.94930 -0.00009 0.00438 0.00003 0.00440 1.95370 A57 1.84634 0.00010 0.00365 0.00145 0.00510 1.85144 A58 2.49213 -0.00015 -0.00171 -0.00909 -0.01107 2.48107 A59 1.64596 0.00013 0.00044 0.00070 0.00108 1.64704 A60 2.12509 -0.00001 -0.00288 0.00632 0.00313 2.12822 A61 2.13001 0.00001 -0.00118 -0.00670 -0.00802 2.12198 A62 1.49697 -0.00028 -0.00069 -0.00095 -0.00159 1.49538 A63 1.96338 0.00008 0.00007 -0.00200 -0.00193 1.96145 A64 1.88307 -0.00004 -0.00047 0.00603 0.00553 1.88860 A65 1.94525 -0.00010 -0.00328 -0.00045 -0.00383 1.94142 A66 2.00072 0.00036 0.00782 0.00633 0.01416 2.01488 D1 1.01807 -0.00009 0.00245 -0.03229 -0.02983 0.98824 D2 2.69908 -0.00035 0.00230 -0.03009 -0.02790 2.67118 D3 -1.18978 -0.00049 -0.00824 -0.04607 -0.05432 -1.24411 D4 -3.12499 0.00011 0.00158 -0.03441 -0.03280 3.12539 D5 -1.44399 -0.00014 0.00143 -0.03222 -0.03087 -1.47486 D6 0.95034 -0.00028 -0.00911 -0.04820 -0.05730 0.89304 D7 -1.08227 -0.00001 0.00205 -0.03841 -0.03630 -1.11856 D8 0.59874 -0.00026 0.00189 -0.03622 -0.03436 0.56438 D9 2.99306 -0.00040 -0.00864 -0.05220 -0.06079 2.93228 D10 -0.37920 0.00023 0.00414 0.02605 0.03028 -0.34892 D11 1.74602 0.00017 -0.00040 0.02455 0.02421 1.77023 D12 -2.53808 0.00031 0.00338 0.02343 0.02690 -2.51119 D13 -2.53110 0.00029 0.00514 0.02878 0.03398 -2.49713 D14 -0.40588 0.00024 0.00060 0.02729 0.02790 -0.37798 D15 1.59320 0.00037 0.00438 0.02616 0.03059 1.62379 D16 1.72809 0.00002 0.00308 0.03062 0.03373 1.76181 D17 -2.42987 -0.00003 -0.00146 0.02912 0.02765 -2.40222 D18 -0.43079 0.00010 0.00232 0.02800 0.03034 -0.40045 D19 -0.84352 0.00008 0.01754 0.00634 0.02391 -0.81962 D20 2.12955 -0.00009 -0.00005 -0.00346 -0.00370 2.12585 D21 -2.97542 0.00018 0.01827 0.01090 0.02937 -2.94605 D22 -0.00235 0.00001 0.00068 0.00110 0.00177 -0.00058 D23 1.33497 0.00023 0.02095 0.01628 0.03742 1.37240 D24 -1.97514 0.00006 0.00336 0.00647 0.00982 -1.96532 D25 -0.00062 0.00003 -0.00204 -0.00293 -0.00494 -0.00555 D26 -1.89412 0.00026 -0.00091 -0.00860 -0.00944 -1.90356 D27 2.38292 -0.00003 -0.00913 -0.01487 -0.02395 2.35897 D28 1.89555 -0.00024 -0.00173 0.00472 0.00296 1.89851 D29 0.00205 -0.00001 -0.00059 -0.00095 -0.00154 0.00051 D30 -2.00410 -0.00030 -0.00881 -0.00722 -0.01606 -2.02015 D31 -2.38682 0.00016 0.00841 0.01138 0.01975 -2.36708 D32 2.00285 0.00039 0.00955 0.00571 0.01525 2.01810 D33 -0.00329 0.00010 0.00132 -0.00056 0.00073 -0.00256 D34 -0.05984 0.00017 -0.03398 0.02239 -0.01161 -0.07145 D35 2.05224 -0.00006 -0.03971 0.01941 -0.02027 2.03196 D36 -2.19017 0.00009 -0.03547 0.01858 -0.01685 -2.20702 D37 -2.91987 0.00030 -0.00456 0.03546 0.03076 -2.88911 D38 -0.80779 0.00006 -0.01029 0.03248 0.02209 -0.78570 D39 1.23299 0.00021 -0.00605 0.03165 0.02552 1.25851 D40 -2.90193 0.00016 0.02449 0.00927 0.03360 -2.86833 D41 0.00240 -0.00001 -0.00069 -0.00111 -0.00180 0.00060 D42 0.00016 0.00007 -0.00084 -0.00080 -0.00165 -0.00149 D43 2.90449 -0.00010 -0.02602 -0.01118 -0.03705 2.86744 D44 0.75638 -0.00001 0.03771 -0.02780 0.00991 0.76629 D45 2.89899 0.00005 0.04153 -0.02527 0.01628 2.91527 D46 -1.38274 0.00021 0.04612 -0.02569 0.02044 -1.36230 D47 -1.35066 -0.00001 0.04569 -0.02403 0.02164 -1.32902 D48 0.79195 0.00005 0.04950 -0.02150 0.02800 0.81996 D49 2.79340 0.00022 0.05409 -0.02192 0.03217 2.82557 D50 2.90478 -0.00009 0.04205 -0.02347 0.01855 2.92333 D51 -1.23580 -0.00003 0.04586 -0.02094 0.02492 -1.21088 D52 0.76565 0.00013 0.05046 -0.02137 0.02908 0.79473 D53 -0.54584 -0.00013 -0.02237 0.00279 -0.01950 -0.56534 D54 -2.68044 -0.00006 -0.01741 0.00570 -0.01163 -2.69207 D55 1.60580 -0.00015 -0.02245 0.00592 -0.01650 1.58931 D56 -2.69022 -0.00015 -0.02481 0.00169 -0.02307 -2.71330 D57 1.45837 -0.00008 -0.01984 0.00460 -0.01521 1.44316 D58 -0.53858 -0.00017 -0.02489 0.00482 -0.02007 -0.55865 D59 1.59164 -0.00036 -0.03064 0.00147 -0.02913 1.56251 D60 -0.54296 -0.00028 -0.02567 0.00438 -0.02126 -0.56422 D61 -2.53990 -0.00038 -0.03072 0.00459 -0.02613 -2.56603 D62 0.41351 -0.00024 -0.00441 -0.02736 -0.03186 0.38165 D63 2.57416 -0.00032 -0.00321 -0.02509 -0.02837 2.54578 D64 -1.71056 -0.00017 0.00052 -0.02590 -0.02543 -1.73599 D65 2.56437 -0.00031 -0.00530 -0.02987 -0.03522 2.52915 D66 -1.55817 -0.00038 -0.00410 -0.02760 -0.03174 -1.58990 D67 0.44030 -0.00024 -0.00037 -0.02841 -0.02879 0.41151 D68 -1.69361 -0.00003 -0.00205 -0.03076 -0.03283 -1.72644 D69 0.46704 -0.00011 -0.00084 -0.02848 -0.02935 0.43769 D70 2.46551 0.00004 0.00288 -0.02930 -0.02640 2.43911 D71 -2.71512 0.00043 -0.00076 0.03058 0.02991 -2.68521 D72 -1.03348 0.00006 -0.00238 0.03077 0.02841 -1.00507 D73 1.17765 0.00042 0.00501 0.04297 0.04799 1.22564 D74 1.43030 0.00021 -0.00034 0.03206 0.03179 1.46210 D75 3.11194 -0.00016 -0.00195 0.03225 0.03029 -3.14095 D76 -0.96011 0.00020 0.00544 0.04445 0.04987 -0.91024 D77 -0.61440 0.00033 -0.00098 0.03587 0.03492 -0.57948 D78 1.06725 -0.00005 -0.00259 0.03606 0.03341 1.10066 D79 -3.00481 0.00031 0.00479 0.04826 0.05299 -2.95182 D80 0.51266 0.00015 0.02228 0.00019 0.02239 0.53505 D81 2.65640 0.00020 0.02582 0.00212 0.02790 2.68430 D82 -1.62609 0.00038 0.03109 0.00216 0.03321 -1.59288 D83 -1.64055 0.00016 0.02215 -0.00245 0.01967 -1.62088 D84 0.50319 0.00021 0.02569 -0.00052 0.02518 0.52837 D85 2.50389 0.00039 0.03097 -0.00048 0.03048 2.53438 D86 2.64530 0.00009 0.01723 -0.00220 0.01496 2.66026 D87 -1.49415 0.00014 0.02077 -0.00027 0.02047 -1.47368 D88 0.50655 0.00032 0.02605 -0.00023 0.02578 0.53233 D89 -0.74683 0.00002 -0.03591 0.02712 -0.00881 -0.75564 D90 1.35771 0.00003 -0.04356 0.02470 -0.01884 1.33887 D91 -2.89786 0.00009 -0.03942 0.02456 -0.01484 -2.91270 D92 -2.88944 -0.00005 -0.04048 0.02418 -0.01634 -2.90577 D93 -0.78489 -0.00005 -0.04814 0.02176 -0.02637 -0.81127 D94 1.24272 0.00002 -0.04399 0.02162 -0.02237 1.22035 D95 1.39309 -0.00020 -0.04474 0.02457 -0.02019 1.37290 D96 -2.78555 -0.00019 -0.05239 0.02215 -0.03023 -2.81578 D97 -0.75794 -0.00013 -0.04824 0.02201 -0.02623 -0.78416 D98 2.93204 -0.00039 0.00184 -0.03898 -0.03701 2.89503 D99 0.06972 -0.00019 0.03122 -0.02556 0.00566 0.07538 D100 0.82218 -0.00017 0.00722 -0.03731 -0.03000 0.79218 D101 -2.04014 0.00003 0.03661 -0.02390 0.01267 -2.02746 D102 -1.21740 -0.00034 0.00282 -0.03701 -0.03410 -1.25150 D103 2.20347 -0.00013 0.03221 -0.02359 0.00857 2.21204 D104 -0.00235 0.00001 0.00068 0.00110 0.00177 -0.00058 D105 -2.13780 0.00011 0.00220 0.00779 0.01015 -2.12765 D106 1.96703 0.00001 0.00131 -0.00085 0.00050 1.96754 D107 2.97128 -0.00014 -0.01712 -0.00887 -0.02621 2.94506 D108 0.83582 -0.00005 -0.01560 -0.00218 -0.01783 0.81800 D109 -1.34253 -0.00014 -0.01649 -0.01082 -0.02748 -1.37000 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.119790 0.001800 NO RMS Displacement 0.027471 0.001200 NO Predicted change in Energy=-2.596961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.071692 -0.962764 0.062916 2 6 0 -4.273572 -0.157771 -0.950398 3 6 0 -4.153670 1.289984 -0.439626 4 6 0 -5.316232 2.028358 0.075931 5 6 0 -6.591141 1.173912 -0.087199 6 6 0 -6.454578 -0.313267 0.304534 7 1 0 -5.198122 -2.008807 -0.270568 8 1 0 -5.152162 2.262822 1.151279 9 1 0 -7.406131 1.629478 0.506394 10 1 0 -7.213662 -0.881907 -0.267943 11 6 0 -1.903823 -0.966102 0.070676 12 6 0 -0.511893 -0.329317 0.291350 13 6 0 -0.372330 1.163116 -0.080714 14 6 0 -1.646145 2.018961 0.082227 15 6 0 -2.809747 1.284880 -0.437890 16 6 0 -2.697378 -0.162218 -0.948788 17 1 0 -1.792649 -2.017711 -0.249367 18 1 0 -0.222654 -0.473956 1.347847 19 1 0 0.439205 1.610286 0.523955 20 1 0 -1.812229 2.249416 1.158091 21 1 0 -1.512984 2.994394 -0.423177 22 1 0 -0.040266 1.230557 -1.135361 23 1 0 0.229591 -0.893958 -0.307880 24 1 0 -2.452977 -0.994929 1.032213 25 1 0 -4.517301 -1.013426 1.020783 26 1 0 -6.720716 -0.438364 1.369641 27 1 0 -6.915226 1.229236 -1.145098 28 1 0 -5.447622 3.002300 -0.433076 29 1 0 -2.277782 -0.275397 -1.959321 30 1 0 -4.689069 -0.266153 -1.963388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520466 0.000000 3 C 2.483987 1.539889 0.000000 4 C 3.001130 2.630523 1.470560 0.000000 5 C 2.626146 2.808847 2.465551 1.543399 0.000000 6 C 1.546803 2.521076 2.901442 2.613675 1.543958 7 H 1.105170 2.177911 3.464316 4.053728 3.479055 8 H 3.405204 3.323888 2.115272 1.112773 2.188655 9 H 3.516532 3.889657 3.404219 2.170733 1.106391 10 H 2.168880 3.103909 3.756347 3.491151 2.155596 11 C 3.167880 2.704016 3.226786 4.539973 5.155146 12 C 4.609252 3.965046 4.052036 5.355997 6.273774 13 C 5.159845 4.209605 3.800454 5.021489 6.218824 14 C 4.541523 3.564807 2.662972 3.670105 5.019542 15 C 3.227864 2.118180 1.343934 2.664440 3.799241 16 C 2.702182 1.576200 2.118708 3.564697 4.205825 17 H 3.458693 3.178962 4.068350 5.375140 5.765265 18 H 5.040154 4.668173 4.664701 5.815831 6.732938 19 H 6.099437 5.244998 4.703784 5.787967 7.070339 20 H 4.705487 4.037138 2.992583 3.673959 5.054251 21 H 5.344136 4.223145 3.143009 3.955633 5.405064 22 H 5.617987 4.458984 4.172250 5.471703 6.634441 23 H 5.314680 4.607958 4.898973 6.280398 7.130720 24 H 2.792533 2.818891 3.206165 4.272349 4.804306 25 H 1.107892 2.162662 2.751494 3.283822 3.211368 26 H 2.168364 3.383759 3.584740 3.119452 2.176834 27 H 3.108502 2.989989 2.850890 2.164784 1.107810 28 H 4.013610 3.410581 2.146247 1.106758 2.184094 29 H 3.516795 2.239405 2.877298 4.322235 4.920406 30 H 2.176598 1.100242 2.242781 3.133199 3.035086 6 7 8 9 10 6 C 0.000000 7 H 2.187299 0.000000 8 H 3.008238 4.502285 0.000000 9 H 2.172662 4.326209 2.428451 0.000000 10 H 1.107832 2.309180 4.019116 2.635090 0.000000 11 C 4.603287 3.472188 4.705885 6.099367 5.321291 12 C 5.942721 5.009708 5.384306 7.170330 6.747731 13 C 6.270715 5.778011 5.057070 7.073651 7.142899 14 C 5.348807 5.381814 3.673486 5.788701 6.287679 15 C 4.048463 4.071941 2.994784 4.705014 4.911040 16 C 3.963607 3.181760 4.039438 5.244052 4.623670 17 H 4.994549 3.405551 5.618816 6.736790 5.538753 18 H 6.320696 5.452551 5.641688 7.532252 7.186891 19 H 7.160478 6.746003 5.664161 7.845379 8.087305 20 H 5.370968 5.624749 3.339967 5.665754 6.404236 21 H 5.990788 6.215751 4.032087 6.120153 6.895473 22 H 6.752783 6.151815 5.694363 7.557146 7.528116 23 H 6.737237 5.541151 6.407626 8.083008 7.443370 24 H 4.123953 3.203281 4.232341 5.630073 4.936325 25 H 2.180889 1.766886 3.339742 3.949034 2.991400 26 H 1.104957 2.734020 3.131205 2.343280 1.766750 27 H 2.166321 3.768046 3.074092 1.768787 2.305513 28 H 3.542741 5.019945 1.773218 2.569631 4.270039 29 H 4.751010 3.792754 4.937656 6.000688 5.252764 30 H 2.874493 2.482261 4.038727 4.132271 3.102782 11 12 13 14 15 11 C 0.000000 12 C 1.546500 0.000000 13 C 2.627158 1.544430 0.000000 14 C 2.996186 2.616231 1.543251 0.000000 15 C 2.479165 2.901302 2.466456 1.470839 0.000000 16 C 1.521600 2.518375 2.813523 2.631658 1.538745 17 H 1.104839 2.187095 3.487608 4.052917 3.460800 18 H 2.167880 1.104882 2.177888 3.137316 3.602140 19 H 3.511840 2.172729 1.106424 2.170443 3.403928 20 H 3.395647 3.015290 2.188149 1.112734 2.114835 21 H 4.010259 3.543979 2.184480 1.106632 2.145752 22 H 3.122928 2.165905 1.107743 2.164012 2.856474 23 H 2.167940 1.108014 2.155334 3.486497 3.741900 24 H 1.107680 2.181679 3.197633 3.261439 2.736059 25 H 2.781225 4.128362 4.809513 4.280163 3.213359 26 H 5.016799 6.302704 6.705988 5.783351 4.640303 27 H 5.604621 6.745009 6.629237 5.467469 4.166317 28 H 5.344201 5.998823 5.409745 3.960268 3.147687 29 H 2.176651 2.861257 3.037965 3.135436 2.243257 30 H 3.519224 4.747276 4.921535 4.320379 2.874838 16 17 18 19 20 16 C 0.000000 17 H 2.179583 0.000000 18 H 3.390571 2.720139 0.000000 19 H 3.892158 4.329152 2.336861 0.000000 20 H 3.322410 4.493295 3.159037 2.424783 0.000000 21 H 3.412222 5.022910 4.102552 2.573685 1.773400 22 H 3.005807 3.795665 3.017441 1.768450 3.072109 23 H 3.084373 2.314238 1.767020 2.647097 4.024786 24 H 2.162754 1.767644 2.312007 3.925581 3.309407 25 H 2.813518 3.169480 4.340736 5.630067 4.240566 26 H 4.651732 5.422302 6.498196 7.495106 5.600192 27 H 4.445776 6.130726 7.342082 7.551066 5.690872 28 H 4.224212 6.212333 6.523521 6.124405 4.039149 29 H 1.100021 2.488967 3.898761 4.135756 4.038524 30 H 2.237643 3.794084 5.563840 6.000591 4.934361 21 22 23 24 25 21 H 0.000000 22 H 2.405666 0.000000 23 H 4.262527 2.295890 0.000000 24 H 4.349304 3.933490 3.000369 0.000000 25 H 5.212827 5.452363 4.930781 2.064439 0.000000 26 H 6.489876 7.327260 7.164384 4.317084 2.303786 27 H 5.728977 6.874967 7.500487 5.440520 3.933271 28 H 3.934658 5.733391 6.886744 5.205075 4.370956 29 H 3.692721 2.820157 3.065419 3.081834 3.800152 30 H 4.805303 4.953497 5.227625 3.808523 3.081104 26 27 28 29 30 26 H 0.000000 27 H 3.023679 0.000000 28 H 4.087631 2.409273 0.000000 29 H 5.554116 4.942951 4.808389 0.000000 30 H 3.907215 2.803848 3.687823 2.411308 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584930 -1.446523 -0.210960 2 6 0 0.788726 -0.646932 0.808123 3 6 0 0.671997 0.804660 0.307611 4 6 0 1.836145 1.544064 -0.202868 5 6 0 3.109162 0.685643 -0.045948 6 6 0 2.969234 -0.798422 -0.448164 7 1 0 1.709064 -2.495176 0.115106 8 1 0 1.672474 1.786486 -1.276510 9 1 0 3.925098 1.143573 -0.636415 10 1 0 3.727114 -1.372786 0.120180 11 6 0 -1.582939 -1.442738 -0.218327 12 6 0 -2.973470 -0.801305 -0.434312 13 6 0 -3.109659 0.688769 -0.051691 14 6 0 -1.833956 1.542900 -0.208747 15 6 0 -0.671934 0.802567 0.306016 16 6 0 -0.787474 -0.647851 0.806689 17 1 0 -1.696423 -2.496332 0.094292 18 1 0 -3.263154 -0.937828 -1.491766 19 1 0 -3.920263 1.142011 -0.653078 20 1 0 -1.667482 1.780581 -1.282978 21 1 0 -1.964880 2.515031 0.303555 22 1 0 -3.441449 0.749495 1.003450 23 1 0 -3.716143 -1.368511 0.161011 24 1 0 -1.033962 -1.465994 -1.180116 25 1 0 1.030317 -1.489177 -1.169088 26 1 0 3.234969 -0.916582 -1.514163 27 1 0 3.433492 0.732766 1.012273 28 1 0 1.969766 2.514088 0.312992 29 1 0 -1.207204 -0.767233 1.816452 30 1 0 1.204097 -0.763398 1.820267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117945 0.6444141 0.5347192 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 416.3336033210 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000559 0.000062 -0.000234 Ang= -0.07 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) = 0.159518309940E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.000987054 -0.000436345 -0.000260996 2 6 0.000325198 0.000524395 0.000540855 3 6 -0.000198494 -0.001514352 0.000116605 4 6 0.000088215 -0.000283051 0.001570039 5 6 0.000421503 0.000037611 -0.000256094 6 6 0.001069781 -0.000072352 -0.000725473 7 1 0.000290508 0.000679099 -0.000167198 8 1 -0.000351017 0.000246248 -0.000611887 9 1 -0.000063551 -0.000323300 -0.000209351 10 1 -0.000448697 -0.000085327 0.000617236 11 6 0.000717582 -0.000097702 -0.000757649 12 6 -0.001059532 -0.000144692 -0.000736337 13 6 -0.000347447 -0.000016421 -0.000208375 14 6 -0.000208164 -0.000640246 0.001518876 15 6 -0.000033225 -0.000388857 0.000084683 16 6 0.000206936 0.000055824 0.001150412 17 1 -0.000295808 0.000606681 -0.000169515 18 1 -0.000342208 0.000425566 0.000515939 19 1 0.000040747 -0.000302349 -0.000206452 20 1 0.000345869 0.000298917 -0.000574662 21 1 -0.000148650 0.000417035 -0.000397398 22 1 -0.000280300 0.000099194 -0.000418694 23 1 0.000472200 -0.000108576 0.000677913 24 1 -0.000097642 -0.000232084 0.000355536 25 1 0.000134214 -0.000135391 0.000250641 26 1 0.000371314 0.000388191 0.000502440 27 1 0.000297438 0.000091748 -0.000365942 28 1 0.000247784 0.000376894 -0.000407115 29 1 0.000260787 0.000276539 -0.000754253 30 1 -0.000428288 0.000257104 -0.000673783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570039 RMS 0.000513375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847891 RMS 0.000261600 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 16 17 18 DE= -3.28D-04 DEPred=-2.60D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D+00 8.5998D-01 Trust test= 1.26D+00 RLast= 2.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00463 0.01366 0.01552 0.01695 Eigenvalues --- 0.02200 0.02361 0.02584 0.03179 0.03576 Eigenvalues --- 0.03854 0.04009 0.04085 0.04861 0.04957 Eigenvalues --- 0.05238 0.05383 0.05581 0.05832 0.06064 Eigenvalues --- 0.06088 0.06244 0.06434 0.06505 0.06633 Eigenvalues --- 0.06856 0.06994 0.07090 0.07784 0.08091 Eigenvalues --- 0.08401 0.08871 0.08939 0.09664 0.09681 Eigenvalues --- 0.09691 0.09715 0.09758 0.09820 0.09910 Eigenvalues --- 0.10232 0.10248 0.11125 0.12473 0.12952 Eigenvalues --- 0.12960 0.13119 0.17940 0.18915 0.20610 Eigenvalues --- 0.20876 0.21091 0.22728 0.31906 0.32995 Eigenvalues --- 0.34313 0.37118 0.37165 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37245 0.37316 Eigenvalues --- 0.37527 0.37762 0.40038 0.40966 0.41073 Eigenvalues --- 0.42517 0.42980 0.45180 0.45891 0.46212 Eigenvalues --- 0.46461 0.46488 0.50248 0.80152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-4.21390056D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02939 0.67715 -0.95398 0.24744 Iteration 1 RMS(Cart)= 0.01255501 RMS(Int)= 0.00010573 Iteration 2 RMS(Cart)= 0.00011462 RMS(Int)= 0.00006439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87326 -0.00024 0.00159 0.00009 0.00171 2.87498 R2 2.92303 -0.00079 -0.00171 -0.00014 -0.00193 2.92111 R3 2.08847 -0.00063 -0.00254 -0.00015 -0.00269 2.08578 R4 2.09361 0.00029 0.00381 -0.00061 0.00320 2.09682 R5 2.90997 -0.00085 -0.00274 -0.00126 -0.00397 2.90600 R6 2.97859 -0.00019 0.00259 0.00050 0.00305 2.98163 R7 2.07916 0.00076 0.00186 0.00025 0.00212 2.08127 R8 2.77896 -0.00041 0.00052 -0.00018 0.00041 2.77937 R9 2.53967 -0.00058 -0.00065 0.00000 -0.00061 2.53905 R10 2.91660 -0.00054 -0.00072 -0.00068 -0.00140 2.91520 R11 2.10284 -0.00059 -0.00042 -0.00053 -0.00094 2.10189 R12 2.09147 0.00049 0.00157 -0.00025 0.00132 2.09279 R13 2.91766 -0.00015 -0.00143 -0.00001 -0.00153 2.91613 R14 2.09078 -0.00020 -0.00266 -0.00005 -0.00271 2.08807 R15 2.09346 0.00027 0.00221 0.00020 0.00241 2.09586 R16 2.09350 0.00003 0.00050 0.00011 0.00061 2.09411 R17 2.08807 0.00035 -0.00108 0.00070 -0.00038 2.08769 R18 2.92246 -0.00078 -0.00194 -0.00022 -0.00224 2.92022 R19 2.87541 -0.00063 0.00159 -0.00031 0.00128 2.87669 R20 2.08784 -0.00056 -0.00245 -0.00019 -0.00263 2.08521 R21 2.09321 0.00036 0.00385 -0.00045 0.00340 2.09661 R22 2.91855 -0.00016 -0.00125 -0.00010 -0.00142 2.91713 R23 2.08793 0.00035 -0.00119 0.00074 -0.00045 2.08748 R24 2.09384 0.00000 0.00074 -0.00001 0.00074 2.09458 R25 2.91632 -0.00046 -0.00057 -0.00056 -0.00111 2.91521 R26 2.09084 -0.00021 -0.00281 -0.00006 -0.00286 2.08798 R27 2.09333 0.00032 0.00246 0.00027 0.00274 2.09607 R28 2.77948 -0.00050 0.00024 -0.00013 0.00019 2.77967 R29 2.10276 -0.00055 -0.00047 -0.00054 -0.00101 2.10175 R30 2.09123 0.00053 0.00171 -0.00016 0.00154 2.09277 R31 2.90781 -0.00052 -0.00122 -0.00106 -0.00219 2.90562 R32 2.07874 0.00076 0.00130 0.00020 0.00150 2.08024 A1 1.92953 -0.00027 0.00089 0.00100 0.00192 1.93145 A2 1.93913 -0.00006 -0.00115 -0.00047 -0.00162 1.93751 A3 1.91531 0.00000 -0.00374 -0.00042 -0.00413 1.91118 A4 1.92015 0.00028 0.00225 0.00025 0.00247 1.92262 A5 1.90871 0.00008 -0.00041 -0.00006 -0.00039 1.90832 A6 1.84923 -0.00002 0.00206 -0.00036 0.00169 1.85092 A7 1.89397 -0.00004 -0.00175 0.00060 -0.00104 1.89293 A8 2.12086 -0.00026 -0.00345 -0.00021 -0.00374 2.11712 A9 1.94251 0.00021 -0.00102 0.00164 0.00044 1.94295 A10 1.49517 -0.00003 -0.00022 -0.00029 -0.00049 1.49468 A11 2.01242 -0.00011 0.00917 -0.00220 0.00698 2.01940 A12 1.95876 0.00014 -0.00077 -0.00036 -0.00117 1.95759 A13 2.12562 0.00042 -0.00204 0.00284 0.00113 2.12675 A14 1.64559 0.00015 0.00076 0.00040 0.00115 1.64674 A15 2.48488 -0.00055 -0.00058 -0.00318 -0.00384 2.48104 A16 1.91559 -0.00055 -0.00141 -0.00396 -0.00499 1.91061 A17 1.90501 0.00045 0.00112 0.00073 0.00174 1.90675 A18 1.95461 -0.00014 -0.00130 0.00079 -0.00057 1.95405 A19 1.91833 0.00011 0.00004 0.00061 0.00069 1.91903 A20 1.91825 0.00032 -0.00067 0.00232 0.00159 1.91984 A21 1.85097 -0.00016 0.00218 -0.00033 0.00181 1.85279 A22 2.01903 0.00005 -0.00362 -0.00200 -0.00559 2.01344 A23 1.90056 -0.00005 0.00191 0.00030 0.00216 1.90272 A24 1.89119 0.00004 -0.00201 0.00092 -0.00114 1.89005 A25 1.90249 -0.00010 0.00250 0.00013 0.00266 1.90515 A26 1.89259 0.00001 -0.00146 0.00078 -0.00081 1.89178 A27 1.85072 0.00005 0.00336 0.00003 0.00342 1.85414 A28 2.03074 0.00010 -0.00254 0.00003 -0.00257 2.02817 A29 1.89266 0.00001 0.00028 0.00024 0.00050 1.89316 A30 1.89480 0.00010 0.00007 0.00076 0.00087 1.89568 A31 1.87832 -0.00003 -0.00005 -0.00028 -0.00029 1.87803 A32 1.90956 -0.00017 0.00038 -0.00016 0.00023 1.90979 A33 1.84935 -0.00002 0.00232 -0.00068 0.00163 1.85099 A34 1.92566 -0.00022 0.00104 0.00133 0.00238 1.92805 A35 1.92057 0.00026 0.00259 0.00035 0.00294 1.92351 A36 1.91035 0.00004 -0.00059 -0.00038 -0.00092 1.90943 A37 1.94041 -0.00006 -0.00121 -0.00059 -0.00180 1.93861 A38 1.91430 0.00004 -0.00418 -0.00023 -0.00437 1.90993 A39 1.85102 -0.00005 0.00226 -0.00057 0.00166 1.85268 A40 2.03181 0.00005 -0.00246 -0.00014 -0.00265 2.02916 A41 1.89458 0.00013 0.00009 0.00079 0.00092 1.89550 A42 1.89158 0.00003 0.00049 0.00056 0.00104 1.89263 A43 1.91049 -0.00017 0.00050 -0.00039 0.00011 1.91061 A44 1.87725 -0.00001 -0.00038 -0.00013 -0.00047 1.87678 A45 1.84963 -0.00004 0.00218 -0.00076 0.00141 1.85104 A46 2.02181 0.00007 -0.00269 -0.00196 -0.00464 2.01717 A47 1.90199 -0.00009 0.00242 0.00005 0.00247 1.90447 A48 1.89155 0.00000 -0.00179 0.00086 -0.00103 1.89052 A49 1.90031 -0.00008 0.00210 0.00015 0.00222 1.90253 A50 1.89040 0.00003 -0.00259 0.00096 -0.00170 1.88870 A51 1.85026 0.00006 0.00315 0.00011 0.00329 1.85354 A52 1.91652 -0.00048 -0.00114 -0.00372 -0.00450 1.91202 A53 1.91786 0.00009 0.00002 0.00100 0.00105 1.91891 A54 1.91908 0.00024 -0.00097 0.00152 0.00049 1.91957 A55 1.90412 0.00042 0.00111 0.00110 0.00215 1.90627 A56 1.95370 -0.00009 -0.00117 0.00071 -0.00056 1.95314 A57 1.85144 -0.00016 0.00212 -0.00045 0.00165 1.85309 A58 2.48107 -0.00023 -0.00014 -0.00219 -0.00257 2.47849 A59 1.64704 0.00001 0.00046 -0.00017 0.00027 1.64731 A60 2.12822 0.00024 -0.00238 0.00226 0.00008 2.12830 A61 2.12198 -0.00017 -0.00335 -0.00112 -0.00453 2.11745 A62 1.49538 -0.00014 -0.00100 0.00006 -0.00093 1.49445 A63 1.96145 0.00004 0.00126 -0.00074 0.00048 1.96193 A64 1.88860 0.00006 -0.00069 0.00053 -0.00010 1.88850 A65 1.94142 0.00021 -0.00108 0.00213 0.00097 1.94240 A66 2.01488 -0.00010 0.00605 -0.00159 0.00443 2.01931 D1 0.98824 -0.00002 0.00201 -0.00887 -0.00678 0.98147 D2 2.67118 -0.00019 -0.00066 -0.00892 -0.00958 2.66160 D3 -1.24411 0.00000 -0.00774 -0.00767 -0.01537 -1.25948 D4 3.12539 0.00011 0.00472 -0.00818 -0.00341 3.12198 D5 -1.47486 -0.00007 0.00205 -0.00823 -0.00621 -1.48107 D6 0.89304 0.00013 -0.00503 -0.00698 -0.01200 0.88104 D7 -1.11856 0.00005 0.00425 -0.00916 -0.00484 -1.12340 D8 0.56438 -0.00012 0.00158 -0.00921 -0.00764 0.55674 D9 2.93228 0.00007 -0.00550 -0.00796 -0.01343 2.91885 D10 -0.34892 0.00015 0.00326 0.01536 0.01862 -0.33029 D11 1.77023 0.00019 0.00167 0.01521 0.01685 1.78708 D12 -2.51119 0.00022 0.00458 0.01493 0.01949 -2.49169 D13 -2.49713 0.00022 0.00254 0.01511 0.01767 -2.47945 D14 -0.37798 0.00026 0.00096 0.01495 0.01590 -0.36208 D15 1.62379 0.00029 0.00387 0.01467 0.01854 1.64233 D16 1.76181 0.00003 -0.00100 0.01544 0.01446 1.77627 D17 -2.40222 0.00007 -0.00259 0.01528 0.01268 -2.38954 D18 -0.40045 0.00010 0.00032 0.01500 0.01532 -0.38513 D19 -0.81962 -0.00025 0.00218 0.00037 0.00251 -0.81711 D20 2.12585 -0.00027 -0.00341 0.00001 -0.00354 2.12231 D21 -2.94605 0.00004 0.00606 0.00062 0.00677 -2.93928 D22 -0.00058 0.00002 0.00047 0.00026 0.00071 0.00013 D23 1.37240 -0.00008 0.00598 0.00141 0.00750 1.37990 D24 -1.96532 -0.00010 0.00039 0.00105 0.00145 -1.96387 D25 -0.00555 0.00005 0.00031 -0.00021 0.00012 -0.00543 D26 -1.90356 0.00009 0.00217 -0.00073 0.00140 -1.90216 D27 2.35897 0.00025 -0.00413 0.00106 -0.00309 2.35588 D28 1.89851 -0.00006 -0.00227 0.00029 -0.00190 1.89662 D29 0.00051 -0.00002 -0.00041 -0.00022 -0.00062 -0.00011 D30 -2.02015 0.00014 -0.00671 0.00157 -0.00511 -2.02526 D31 -2.36708 -0.00017 0.00758 -0.00226 0.00534 -2.36173 D32 2.01810 -0.00013 0.00944 -0.00278 0.00662 2.02472 D33 -0.00256 0.00003 0.00314 -0.00098 0.00213 -0.00043 D34 -0.07145 0.00003 -0.00799 -0.00074 -0.00876 -0.08021 D35 2.03196 0.00010 -0.00786 -0.00198 -0.00990 2.02207 D36 -2.20702 0.00011 -0.00545 -0.00145 -0.00690 -2.21391 D37 -2.88911 -0.00018 0.00130 -0.00152 -0.00027 -2.88937 D38 -0.78570 -0.00010 0.00142 -0.00275 -0.00140 -0.78710 D39 1.25851 -0.00010 0.00383 -0.00222 0.00160 1.26011 D40 -2.86833 -0.00018 0.01022 -0.00039 0.00984 -2.85850 D41 0.00060 -0.00002 -0.00047 -0.00026 -0.00073 -0.00013 D42 -0.00149 0.00007 0.00211 0.00075 0.00288 0.00139 D43 2.86744 0.00022 -0.00859 0.00088 -0.00768 2.85976 D44 0.76629 0.00021 0.01317 0.00823 0.02137 0.78766 D45 2.91527 0.00007 0.01540 0.00720 0.02257 2.93784 D46 -1.36230 0.00013 0.01930 0.00788 0.02713 -1.33517 D47 -1.32902 -0.00006 0.01251 0.00943 0.02191 -1.30711 D48 0.81996 -0.00020 0.01474 0.00840 0.02311 0.84307 D49 2.82557 -0.00015 0.01864 0.00908 0.02767 2.85324 D50 2.92333 -0.00012 0.01024 0.00812 0.01837 2.94170 D51 -1.21088 -0.00026 0.01248 0.00708 0.01957 -1.19131 D52 0.79473 -0.00020 0.01638 0.00777 0.02413 0.81886 D53 -0.56534 -0.00039 -0.01028 -0.01692 -0.02728 -0.59262 D54 -2.69207 -0.00045 -0.00888 -0.01703 -0.02595 -2.71802 D55 1.58931 -0.00033 -0.01179 -0.01600 -0.02784 1.56147 D56 -2.71330 -0.00029 -0.01219 -0.01597 -0.02821 -2.74151 D57 1.44316 -0.00034 -0.01079 -0.01608 -0.02689 1.41627 D58 -0.55865 -0.00022 -0.01370 -0.01505 -0.02877 -0.58742 D59 1.56251 -0.00030 -0.01670 -0.01649 -0.03323 1.52928 D60 -0.56422 -0.00036 -0.01531 -0.01661 -0.03190 -0.59612 D61 -2.56603 -0.00024 -0.01822 -0.01558 -0.03379 -2.59982 D62 0.38165 -0.00015 -0.00395 -0.01577 -0.01970 0.36195 D63 2.54578 -0.00024 -0.00503 -0.01574 -0.02075 2.52503 D64 -1.73599 -0.00020 -0.00216 -0.01594 -0.01807 -1.75405 D65 2.52915 -0.00021 -0.00297 -0.01537 -0.01835 2.51080 D66 -1.58990 -0.00029 -0.00405 -0.01535 -0.01941 -1.60931 D67 0.41151 -0.00026 -0.00119 -0.01554 -0.01672 0.39479 D68 -1.72644 -0.00009 0.00088 -0.01608 -0.01520 -1.74164 D69 0.43769 -0.00018 -0.00020 -0.01605 -0.01625 0.42144 D70 2.43911 -0.00014 0.00267 -0.01625 -0.01356 2.42554 D71 -2.68521 0.00017 0.00200 0.00832 0.01031 -2.67490 D72 -1.00507 -0.00003 -0.00098 0.00829 0.00729 -0.99778 D73 1.22564 0.00004 0.00551 0.00815 0.01364 1.23928 D74 1.46210 0.00004 -0.00122 0.00735 0.00615 1.46824 D75 -3.14095 -0.00016 -0.00420 0.00732 0.00313 -3.13783 D76 -0.91024 -0.00009 0.00229 0.00719 0.00948 -0.90076 D77 -0.57948 0.00010 -0.00065 0.00854 0.00787 -0.57161 D78 1.10066 -0.00010 -0.00364 0.00851 0.00485 1.10551 D79 -2.95182 -0.00002 0.00285 0.00838 0.01121 -2.94061 D80 0.53505 0.00040 0.00998 0.01760 0.02764 0.56269 D81 2.68430 0.00028 0.01275 0.01642 0.02920 2.71349 D82 -1.59288 0.00030 0.01680 0.01704 0.03384 -1.55904 D83 -1.62088 0.00033 0.01130 0.01697 0.02831 -1.59257 D84 0.52837 0.00020 0.01407 0.01578 0.02986 0.55823 D85 2.53438 0.00023 0.01811 0.01640 0.03451 2.56888 D86 2.66026 0.00047 0.00867 0.01813 0.02684 2.68710 D87 -1.47368 0.00034 0.01144 0.01695 0.02839 -1.44528 D88 0.53233 0.00037 0.01548 0.01757 0.03304 0.56537 D89 -0.75564 -0.00018 -0.01232 -0.00842 -0.02076 -0.77640 D90 1.33887 0.00009 -0.01150 -0.00876 -0.02026 1.31860 D91 -2.91270 0.00009 -0.00948 -0.00783 -0.01736 -2.93006 D92 -2.90577 -0.00006 -0.01527 -0.00719 -0.02245 -2.92822 D93 -0.81127 0.00022 -0.01445 -0.00753 -0.02195 -0.83322 D94 1.22035 0.00021 -0.01243 -0.00660 -0.01905 1.20130 D95 1.37290 -0.00010 -0.01872 -0.00790 -0.02659 1.34631 D96 -2.81578 0.00017 -0.01790 -0.00824 -0.02610 -2.84187 D97 -0.78416 0.00017 -0.01588 -0.00732 -0.02319 -0.80735 D98 2.89503 0.00012 -0.00445 -0.00032 -0.00476 2.89027 D99 0.07538 -0.00002 0.00790 0.00001 0.00787 0.08325 D100 0.79218 0.00004 -0.00474 0.00006 -0.00461 0.78757 D101 -2.02746 -0.00010 0.00761 0.00038 0.00801 -2.01946 D102 -1.25150 0.00003 -0.00718 -0.00051 -0.00767 -1.25917 D103 2.21204 -0.00011 0.00517 -0.00018 0.00495 2.21700 D104 -0.00058 0.00002 0.00047 0.00026 0.00071 0.00013 D105 -2.12765 0.00024 0.00441 0.00136 0.00584 -2.12181 D106 1.96754 -0.00002 0.00207 -0.00072 0.00132 1.96886 D107 2.94506 0.00004 -0.00697 -0.00050 -0.00748 2.93759 D108 0.81800 0.00026 -0.00302 0.00061 -0.00235 0.81565 D109 -1.37000 0.00001 -0.00537 -0.00147 -0.00687 -1.37687 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.057001 0.001800 NO RMS Displacement 0.012580 0.001200 NO Predicted change in Energy=-1.239300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.067646 -0.961550 0.057086 2 6 0 -4.274282 -0.153441 -0.958840 3 6 0 -4.153763 1.290902 -0.444895 4 6 0 -5.313357 2.026835 0.081347 5 6 0 -6.585875 1.171734 -0.089794 6 6 0 -6.445624 -0.310578 0.315664 7 1 0 -5.196983 -2.004333 -0.280749 8 1 0 -5.148040 2.249982 1.158394 9 1 0 -7.408035 1.629790 0.489146 10 1 0 -7.214494 -0.884013 -0.239326 11 6 0 -1.908071 -0.964975 0.064112 12 6 0 -0.521070 -0.326909 0.303071 13 6 0 -0.377880 1.160772 -0.083261 14 6 0 -1.649121 2.018139 0.086094 15 6 0 -2.810159 1.287074 -0.444185 16 6 0 -2.696475 -0.157754 -0.957724 17 1 0 -1.794497 -2.013410 -0.260658 18 1 0 -0.250814 -0.458946 1.365977 19 1 0 0.440836 1.610681 0.506748 20 1 0 -1.816619 2.239707 1.163052 21 1 0 -1.514367 2.997508 -0.413023 22 1 0 -0.061070 1.216362 -1.144792 23 1 0 0.231694 -0.896641 -0.277716 24 1 0 -2.468692 -0.997303 1.020983 25 1 0 -4.502209 -1.015777 1.010252 26 1 0 -6.693727 -0.423666 1.386244 27 1 0 -6.894233 1.215677 -1.154242 28 1 0 -5.444659 3.005767 -0.419570 29 1 0 -2.276400 -0.273375 -1.968644 30 1 0 -4.689328 -0.266611 -1.972708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521372 0.000000 3 C 2.482077 1.537788 0.000000 4 C 2.998567 2.629690 1.470777 0.000000 5 C 2.622497 2.802640 2.460785 1.542657 0.000000 6 C 1.545784 2.522653 2.897553 2.607764 1.543150 7 H 1.103747 2.176461 3.460322 4.049070 3.471726 8 H 3.396068 3.320027 2.116355 1.112275 2.188142 9 H 3.518399 3.885484 3.402582 2.170627 1.104959 10 H 2.168601 3.113886 3.760398 3.491445 2.154905 11 C 3.159585 2.702586 3.223539 4.532901 5.145003 12 C 4.597242 3.963471 4.046384 5.343714 6.259563 13 C 5.149549 4.204253 3.795393 5.013591 6.208008 14 C 4.534943 3.563582 2.661589 3.664249 5.011874 15 C 3.225496 2.117453 1.343609 2.662598 3.794064 16 C 2.701552 1.577813 2.117849 3.563729 4.200984 17 H 3.452662 3.177463 4.064303 5.368698 5.756008 18 H 5.016740 4.656865 4.644807 5.784351 6.701595 19 H 6.096059 5.243320 4.703001 5.784883 7.065635 20 H 4.694718 4.033570 2.991315 3.666411 5.045393 21 H 5.340499 4.224160 3.143235 3.952079 5.399825 22 H 5.590494 4.434196 4.152776 5.454063 6.609697 23 H 5.310302 4.617368 4.903623 6.278791 7.126901 24 H 2.772172 2.809262 3.197522 4.256811 4.784322 25 H 1.109588 2.161688 2.749479 3.283034 3.215115 26 H 2.167976 3.380260 3.569907 3.100505 2.176148 27 H 3.089345 2.962568 2.831785 2.164215 1.109084 28 H 4.013594 3.411919 2.146582 1.107459 2.185132 29 H 3.516848 2.241789 2.879803 4.326261 4.918332 30 H 2.178561 1.101363 2.246528 3.141409 3.034978 6 7 8 9 10 6 C 0.000000 7 H 2.187149 0.000000 8 H 2.991720 4.491406 0.000000 9 H 2.172868 4.323001 2.437234 0.000000 10 H 1.108153 2.308070 4.005719 2.624373 0.000000 11 C 4.591394 3.466430 4.693698 6.096151 5.315709 12 C 5.924589 5.001875 5.364773 7.161953 6.738433 13 C 6.256319 5.768938 5.048021 7.068996 7.137563 14 C 5.336859 5.376075 3.666880 5.786048 6.285043 15 C 4.043076 4.069029 2.993516 4.704149 4.914647 16 C 3.962447 3.181303 4.035507 5.242856 4.632067 17 H 4.986458 3.402557 5.606824 6.734012 5.536458 18 H 6.284969 5.437325 5.600375 7.507160 7.158947 19 H 7.151997 6.743402 5.662939 7.848913 8.086050 20 H 5.352541 5.614560 3.331440 5.664810 6.392288 21 H 5.982617 6.212694 4.028861 6.117179 6.898393 22 H 6.725102 6.123483 5.678935 7.537809 7.510188 23 H 6.729200 5.540534 6.395716 8.083092 7.446298 24 H 4.096956 3.186249 4.212202 5.619748 4.911604 25 H 2.180967 1.768230 3.332301 3.964139 2.989197 26 H 1.104756 2.741828 3.096685 2.351956 1.767935 27 H 2.165948 3.743276 3.076892 1.770934 2.312648 28 H 3.541276 5.018138 1.774588 2.563966 4.277288 29 H 4.754142 3.791438 4.938827 5.999704 5.267656 30 H 2.884987 2.477926 4.043199 4.128974 3.124462 11 12 13 14 15 11 C 0.000000 12 C 1.545315 0.000000 13 C 2.623357 1.543680 0.000000 14 C 2.994413 2.611288 1.542665 0.000000 15 C 2.478679 2.898837 2.462154 1.470940 0.000000 16 C 1.522280 2.520040 2.806970 2.630783 1.537587 17 H 1.103445 2.187166 3.480475 4.049045 3.458098 18 H 2.167352 1.104646 2.177136 3.119185 3.588247 19 H 3.513871 2.172786 1.104909 2.170458 3.402640 20 H 3.389102 3.000921 2.188005 1.112198 2.116091 21 H 4.010478 3.542764 2.184937 1.107448 2.146074 22 H 3.103400 2.165546 1.109192 2.163292 2.837841 23 H 2.167973 1.108405 2.154609 3.487946 3.748225 24 H 1.109478 2.181297 3.201271 3.261688 2.735268 25 H 2.761759 4.101721 4.789909 4.266008 3.206484 26 H 4.994353 6.267721 6.675314 5.753334 4.621601 27 H 5.576867 6.717182 6.604004 5.449182 4.145954 28 H 5.339306 5.989212 5.402718 3.954391 3.145648 29 H 2.178548 2.871364 3.035758 3.141093 2.245857 30 H 3.517349 4.749440 4.918945 4.324536 2.877776 16 17 18 19 20 16 C 0.000000 17 H 2.177826 0.000000 18 H 3.386969 2.728600 0.000000 19 H 3.887770 4.326622 2.345210 0.000000 20 H 3.319586 4.485135 3.126603 2.433621 0.000000 21 H 3.413173 5.021055 4.087601 2.567506 1.774720 22 H 2.978011 3.770662 3.024338 1.770587 3.074952 23 H 3.095567 2.313636 1.768083 2.635486 4.013486 24 H 2.161483 1.769072 2.308210 3.940986 3.305089 25 H 2.805318 3.153123 4.302436 5.620097 4.223022 26 H 4.641435 5.407590 6.443041 7.470881 5.561434 27 H 4.421097 6.101869 7.300060 7.531145 5.674562 28 H 4.224924 6.208145 6.493722 6.119099 4.031651 29 H 1.100814 2.485391 3.906037 4.130448 4.041596 30 H 2.239086 3.789785 5.557357 5.999209 4.936302 21 22 23 24 25 21 H 0.000000 22 H 2.412476 0.000000 23 H 4.269828 2.302675 0.000000 24 H 4.350359 3.922695 2.998138 0.000000 25 H 5.201862 5.417599 4.907432 2.033629 0.000000 26 H 6.462783 7.286150 7.138202 4.279416 2.301026 27 H 5.715529 6.833169 7.483917 5.405025 3.922525 28 H 3.930305 5.719348 6.889839 5.191930 4.370974 29 H 3.701260 2.793875 3.088403 3.082031 3.791992 30 H 4.813259 4.930054 5.242747 3.798331 3.081284 26 27 28 29 30 26 H 0.000000 27 H 3.030135 0.000000 28 H 4.072118 2.417732 0.000000 29 H 5.548931 4.919848 4.815627 0.000000 30 H 3.914696 2.780048 3.700165 2.412941 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580881 -1.445780 -0.207221 2 6 0 0.789345 -0.644123 0.815221 3 6 0 0.671983 0.804569 0.312916 4 6 0 1.833170 1.542155 -0.207466 5 6 0 3.103810 0.682905 -0.043288 6 6 0 2.960276 -0.795785 -0.460643 7 1 0 1.707936 -2.491529 0.122210 8 1 0 1.668295 1.774319 -1.282673 9 1 0 3.926950 1.143791 -0.618579 10 1 0 3.727908 -1.375356 0.089668 11 6 0 -1.578695 -1.442193 -0.214072 12 6 0 -2.964298 -0.799174 -0.447803 13 6 0 -3.104194 0.685664 -0.049512 14 6 0 -1.831076 1.541565 -0.212049 15 6 0 -0.671626 0.803704 0.312260 16 6 0 -0.788468 -0.644952 0.814171 17 1 0 -1.694562 -2.492953 0.102264 18 1 0 -3.234893 -0.922064 -1.511720 19 1 0 -3.921944 1.142104 -0.635832 20 1 0 -1.663140 1.771416 -1.287200 21 1 0 -1.963650 2.517182 0.294937 22 1 0 -3.420832 0.733413 1.012451 23 1 0 -3.718288 -1.371899 0.128431 24 1 0 -1.018190 -1.468060 -1.171207 25 1 0 1.015282 -1.491096 -1.160755 26 1 0 3.208081 -0.900806 -1.532114 27 1 0 3.412313 0.717609 1.021460 28 1 0 1.966651 2.516735 0.301298 29 1 0 -1.208750 -0.767775 1.824156 30 1 0 1.204188 -0.766355 1.828120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102924 0.6465513 0.5369561 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 416.6231500191 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 0.000019 -0.000011 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) = 0.157729935930E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000141389 -0.000018511 0.000079364 2 6 0.000577822 -0.000826527 -0.000196917 3 6 -0.000422390 -0.000411024 0.000484214 4 6 0.000084757 0.000207290 0.000845095 5 6 0.000505793 0.000016554 -0.001152696 6 6 0.000434987 -0.000315667 -0.000838934 7 1 0.000115131 0.000074455 -0.000206649 8 1 -0.000251805 0.000366758 -0.000518057 9 1 -0.000534547 -0.000154655 0.000014113 10 1 -0.000409339 -0.000085356 0.000808740 11 6 -0.000431263 0.000345172 -0.000324105 12 6 -0.000376455 -0.000282594 -0.000882711 13 6 -0.000469602 -0.000054345 -0.001236318 14 6 -0.000113179 -0.000052161 0.000763329 15 6 0.000311825 0.000037289 0.000632396 16 6 -0.000090802 -0.000746043 0.000606837 17 1 -0.000098860 0.000014689 -0.000196589 18 1 -0.000242020 0.000343824 0.000603281 19 1 0.000519735 -0.000110581 0.000051791 20 1 0.000246574 0.000376955 -0.000480283 21 1 -0.000173524 0.000137852 -0.000102662 22 1 -0.000130531 0.000195497 0.000214813 23 1 0.000385100 -0.000104978 0.000873151 24 1 0.000320077 -0.000460544 -0.000116409 25 1 -0.000296695 -0.000325921 -0.000198275 26 1 0.000271328 0.000314824 0.000566215 27 1 0.000125329 0.000213369 0.000202341 28 1 0.000221280 0.000099840 -0.000134374 29 1 0.000092201 0.000523345 -0.000200764 30 1 -0.000312317 0.000681192 0.000040061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236318 RMS 0.000426564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480178 RMS 0.000189059 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 17 18 19 DE= -1.79D-04 DEPred=-1.24D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D+00 5.5065D-01 Trust test= 1.44D+00 RLast= 1.84D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00239 0.01290 0.01391 0.01593 Eigenvalues --- 0.02201 0.02368 0.02737 0.03204 0.03498 Eigenvalues --- 0.03855 0.04019 0.04136 0.04878 0.04937 Eigenvalues --- 0.05289 0.05426 0.05670 0.05849 0.06070 Eigenvalues --- 0.06093 0.06277 0.06443 0.06496 0.06647 Eigenvalues --- 0.06921 0.07008 0.07141 0.07745 0.08065 Eigenvalues --- 0.08373 0.08938 0.09022 0.09608 0.09645 Eigenvalues --- 0.09647 0.09679 0.09734 0.09751 0.09869 Eigenvalues --- 0.10132 0.10229 0.11402 0.12455 0.12928 Eigenvalues --- 0.12940 0.13092 0.17896 0.18791 0.20417 Eigenvalues --- 0.20768 0.21052 0.22750 0.32006 0.33380 Eigenvalues --- 0.35246 0.37148 0.37223 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37239 0.37253 0.37368 Eigenvalues --- 0.37728 0.38648 0.39935 0.40917 0.41067 Eigenvalues --- 0.42744 0.43953 0.45158 0.45919 0.46412 Eigenvalues --- 0.46460 0.46746 0.51305 0.80764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.88407314D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.43796 -2.14512 -1.64429 1.66131 -0.30987 Iteration 1 RMS(Cart)= 0.04003265 RMS(Int)= 0.00098302 Iteration 2 RMS(Cart)= 0.00133649 RMS(Int)= 0.00023673 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00023673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87498 -0.00011 0.00217 0.00057 0.00267 2.87765 R2 2.92111 -0.00005 -0.00343 0.00077 -0.00277 2.91834 R3 2.08578 -0.00002 -0.00395 0.00025 -0.00370 2.08208 R4 2.09682 -0.00031 0.00413 0.00039 0.00452 2.10133 R5 2.90600 0.00017 -0.00788 -0.00021 -0.00810 2.89790 R6 2.98163 -0.00025 0.00554 0.00066 0.00615 2.98779 R7 2.08127 0.00001 0.00374 -0.00056 0.00318 2.08446 R8 2.77937 -0.00012 0.00054 0.00058 0.00120 2.78057 R9 2.53905 0.00000 -0.00062 0.00062 0.00004 2.53909 R10 2.91520 0.00002 -0.00260 0.00097 -0.00148 2.91372 R11 2.10189 -0.00047 -0.00223 -0.00033 -0.00255 2.09934 R12 2.09279 0.00012 0.00192 -0.00025 0.00167 2.09446 R13 2.91613 0.00037 -0.00231 0.00054 -0.00177 2.91436 R14 2.08807 0.00034 -0.00387 0.00039 -0.00348 2.08459 R15 2.09586 -0.00022 0.00373 -0.00041 0.00333 2.09919 R16 2.09411 -0.00008 0.00108 -0.00003 0.00105 2.09516 R17 2.08769 0.00046 0.00058 -0.00021 0.00036 2.08805 R18 2.92022 -0.00002 -0.00401 0.00079 -0.00335 2.91687 R19 2.87669 -0.00045 0.00106 0.00055 0.00159 2.87828 R20 2.08521 0.00003 -0.00392 0.00046 -0.00346 2.08175 R21 2.09661 -0.00025 0.00461 0.00050 0.00512 2.10173 R22 2.91713 0.00027 -0.00228 0.00045 -0.00188 2.91526 R23 2.08748 0.00048 0.00053 -0.00010 0.00043 2.08791 R24 2.09458 -0.00014 0.00111 -0.00007 0.00104 2.09562 R25 2.91521 0.00000 -0.00199 0.00088 -0.00095 2.91427 R26 2.08798 0.00037 -0.00413 0.00046 -0.00366 2.08431 R27 2.09607 -0.00023 0.00434 -0.00054 0.00380 2.09987 R28 2.77967 -0.00019 0.00029 0.00015 0.00053 2.78020 R29 2.10175 -0.00043 -0.00234 -0.00052 -0.00287 2.09888 R30 2.09277 0.00015 0.00233 -0.00003 0.00231 2.09508 R31 2.90562 0.00027 -0.00497 0.00044 -0.00466 2.90096 R32 2.08024 0.00016 0.00272 -0.00036 0.00235 2.08259 A1 1.93145 -0.00024 0.00676 0.00142 0.00715 1.93860 A2 1.93751 0.00007 -0.00421 -0.00010 -0.00408 1.93343 A3 1.91118 0.00008 -0.00659 -0.00124 -0.00754 1.90364 A4 1.92262 0.00014 0.00280 0.00004 0.00328 1.92590 A5 1.90832 0.00006 -0.00062 0.00009 -0.00039 1.90794 A6 1.85092 -0.00009 0.00166 -0.00031 0.00117 1.85209 A7 1.89293 0.00006 0.00124 0.00282 0.00374 1.89666 A8 2.11712 -0.00015 -0.00729 -0.00007 -0.00713 2.10999 A9 1.94295 0.00016 0.00285 -0.00211 0.00085 1.94380 A10 1.49468 0.00005 -0.00108 0.00010 -0.00101 1.49368 A11 2.01940 -0.00032 0.00715 -0.00007 0.00710 2.02650 A12 1.95759 0.00011 -0.00261 0.00020 -0.00237 1.95522 A13 2.12675 0.00027 0.00792 -0.00065 0.00684 2.13359 A14 1.64674 -0.00001 0.00219 0.00014 0.00232 1.64906 A15 2.48104 -0.00022 -0.01143 0.00163 -0.00924 2.47180 A16 1.91061 -0.00038 -0.00801 -0.00213 -0.01071 1.89990 A17 1.90675 0.00025 0.00350 0.00090 0.00444 1.91119 A18 1.95405 -0.00003 -0.00178 0.00039 -0.00115 1.95290 A19 1.91903 0.00017 0.00105 0.00151 0.00262 1.92165 A20 1.91984 0.00020 0.00431 -0.00063 0.00371 1.92355 A21 1.85279 -0.00019 0.00153 0.00010 0.00163 1.85442 A22 2.01344 0.00005 -0.00609 -0.00312 -0.00972 2.00372 A23 1.90272 0.00002 0.00190 0.00242 0.00445 1.90716 A24 1.89005 0.00008 -0.00101 0.00042 -0.00034 1.88971 A25 1.90515 -0.00012 0.00243 0.00010 0.00278 1.90793 A26 1.89178 0.00003 -0.00104 0.00046 -0.00043 1.89135 A27 1.85414 -0.00007 0.00442 -0.00007 0.00424 1.85838 A28 2.02817 0.00010 0.00013 -0.00055 -0.00143 2.02673 A29 1.89316 0.00006 -0.00010 0.00169 0.00190 1.89506 A30 1.89568 0.00006 0.00145 -0.00051 0.00125 1.89693 A31 1.87803 -0.00003 -0.00130 0.00030 -0.00066 1.87736 A32 1.90979 -0.00011 -0.00121 -0.00058 -0.00151 1.90828 A33 1.85099 -0.00009 0.00110 -0.00029 0.00066 1.85165 A34 1.92805 -0.00018 0.00776 0.00172 0.00840 1.93645 A35 1.92351 0.00009 0.00365 -0.00006 0.00407 1.92758 A36 1.90943 0.00003 -0.00184 -0.00003 -0.00172 1.90771 A37 1.93861 0.00008 -0.00459 0.00016 -0.00421 1.93440 A38 1.90993 0.00011 -0.00661 -0.00126 -0.00757 1.90237 A39 1.85268 -0.00012 0.00133 -0.00065 0.00051 1.85319 A40 2.02916 0.00007 -0.00037 -0.00043 -0.00197 2.02719 A41 1.89550 0.00008 0.00154 -0.00052 0.00139 1.89689 A42 1.89263 0.00006 0.00122 0.00151 0.00307 1.89570 A43 1.91061 -0.00011 -0.00170 -0.00042 -0.00180 1.90881 A44 1.87678 -0.00001 -0.00129 0.00025 -0.00066 1.87612 A45 1.85104 -0.00010 0.00069 -0.00036 0.00016 1.85120 A46 2.01717 0.00002 -0.00489 -0.00278 -0.00825 2.00892 A47 1.90447 -0.00009 0.00207 0.00015 0.00251 1.90697 A48 1.89052 0.00004 -0.00117 0.00037 -0.00064 1.88988 A49 1.90253 -0.00001 0.00188 0.00221 0.00425 1.90678 A50 1.88870 0.00010 -0.00174 0.00027 -0.00120 1.88750 A51 1.85354 -0.00006 0.00438 -0.00003 0.00423 1.85777 A52 1.91202 -0.00031 -0.00715 -0.00200 -0.00977 1.90226 A53 1.91891 0.00015 0.00211 0.00158 0.00380 1.92270 A54 1.91957 0.00015 0.00166 -0.00052 0.00118 1.92075 A55 1.90627 0.00023 0.00473 0.00077 0.00552 1.91180 A56 1.95314 -0.00001 -0.00191 0.00024 -0.00139 1.95175 A57 1.85309 -0.00019 0.00116 0.00007 0.00122 1.85431 A58 2.47849 -0.00004 -0.00850 0.00213 -0.00557 2.47292 A59 1.64731 -0.00009 0.00027 -0.00013 0.00013 1.64744 A60 2.12830 0.00017 0.00538 -0.00090 0.00411 2.13241 A61 2.11745 -0.00011 -0.00972 0.00008 -0.00943 2.10802 A62 1.49445 0.00005 -0.00138 -0.00011 -0.00145 1.49301 A63 1.96193 -0.00004 -0.00065 0.00010 -0.00050 1.96144 A64 1.88850 0.00009 0.00248 0.00298 0.00516 1.89365 A65 1.94240 0.00021 0.00441 -0.00191 0.00249 1.94489 A66 2.01931 -0.00028 0.00434 -0.00040 0.00398 2.02329 D1 0.98147 -0.00011 -0.02962 -0.01128 -0.04110 0.94037 D2 2.66160 -0.00007 -0.03326 -0.00936 -0.04282 2.61879 D3 -1.25948 0.00014 -0.04201 -0.01178 -0.05389 -1.31337 D4 3.12198 -0.00006 -0.02426 -0.01030 -0.03475 3.08723 D5 -1.48107 -0.00002 -0.02790 -0.00838 -0.03647 -1.51754 D6 0.88104 0.00019 -0.03666 -0.01080 -0.04754 0.83349 D7 -1.12340 -0.00008 -0.02874 -0.01149 -0.04024 -1.16364 D8 0.55674 -0.00004 -0.03238 -0.00957 -0.04196 0.51478 D9 2.91885 0.00017 -0.04114 -0.01199 -0.05303 2.86581 D10 -0.33029 0.00019 0.04922 0.02413 0.07335 -0.25695 D11 1.78708 0.00026 0.04755 0.02546 0.07296 1.86004 D12 -2.49169 0.00022 0.04956 0.02574 0.07540 -2.41630 D13 -2.47945 0.00018 0.04806 0.02326 0.07132 -2.40814 D14 -0.36208 0.00025 0.04638 0.02459 0.07093 -0.29115 D15 1.64233 0.00020 0.04839 0.02486 0.07336 1.71570 D16 1.77627 0.00018 0.04483 0.02355 0.06824 1.84451 D17 -2.38954 0.00025 0.04315 0.02488 0.06786 -2.32168 D18 -0.38513 0.00020 0.04516 0.02515 0.07029 -0.31484 D19 -0.81711 -0.00022 -0.00038 -0.00337 -0.00357 -0.82068 D20 2.12231 -0.00012 -0.00664 0.00078 -0.00557 2.11674 D21 -2.93928 -0.00008 0.00766 -0.00366 0.00392 -2.93537 D22 0.00013 0.00001 0.00140 0.00050 0.00192 0.00205 D23 1.37990 -0.00019 0.01024 -0.00392 0.00622 1.38612 D24 -1.96387 -0.00010 0.00399 0.00024 0.00422 -1.95964 D25 -0.00543 0.00003 -0.00015 -0.00036 -0.00054 -0.00597 D26 -1.90216 -0.00009 -0.00098 -0.00381 -0.00455 -1.90671 D27 2.35588 0.00020 -0.00506 -0.00334 -0.00821 2.34767 D28 1.89662 0.00011 -0.00039 0.00301 0.00233 1.89894 D29 -0.00011 -0.00001 -0.00122 -0.00044 -0.00168 -0.00179 D30 -2.02526 0.00028 -0.00530 0.00003 -0.00534 -2.03060 D31 -2.36173 -0.00020 0.00653 0.00299 0.00935 -2.35239 D32 2.02472 -0.00032 0.00570 -0.00045 0.00534 2.03006 D33 -0.00043 -0.00003 0.00162 0.00001 0.00167 0.00125 D34 -0.08021 0.00005 0.00582 0.00357 0.00934 -0.07087 D35 2.02207 0.00017 0.00413 0.00466 0.00869 2.03076 D36 -2.21391 0.00008 0.00738 0.00559 0.01283 -2.20108 D37 -2.88937 -0.00021 0.01115 -0.00272 0.00855 -2.88082 D38 -0.78710 -0.00008 0.00947 -0.00162 0.00791 -0.77919 D39 1.26011 -0.00018 0.01272 -0.00069 0.01205 1.27216 D40 -2.85850 -0.00024 0.00835 -0.00540 0.00301 -2.85549 D41 -0.00013 -0.00001 -0.00144 -0.00051 -0.00198 -0.00211 D42 0.00139 0.00002 0.00514 -0.00026 0.00484 0.00624 D43 2.85976 0.00025 -0.00465 0.00463 -0.00014 2.85962 D44 0.78766 0.00008 0.01701 0.00873 0.02548 0.81314 D45 2.93784 -0.00004 0.01728 0.00852 0.02564 2.96348 D46 -1.33517 -0.00006 0.02295 0.00994 0.03283 -1.30234 D47 -1.30711 -0.00010 0.01717 0.00802 0.02509 -1.28202 D48 0.84307 -0.00021 0.01743 0.00781 0.02524 0.86831 D49 2.85324 -0.00024 0.02311 0.00923 0.03244 2.88568 D50 2.94170 -0.00008 0.01216 0.00738 0.01935 2.96105 D51 -1.19131 -0.00020 0.01243 0.00717 0.01951 -1.17180 D52 0.81886 -0.00022 0.01810 0.00858 0.02670 0.84557 D53 -0.59262 -0.00033 -0.04778 -0.02363 -0.07133 -0.66395 D54 -2.71802 -0.00045 -0.04676 -0.02569 -0.07231 -2.79034 D55 1.56147 -0.00027 -0.04674 -0.02521 -0.07196 1.48951 D56 -2.74151 -0.00029 -0.04775 -0.02464 -0.07236 -2.81387 D57 1.41627 -0.00041 -0.04672 -0.02671 -0.07335 1.34293 D58 -0.58742 -0.00023 -0.04670 -0.02622 -0.07299 -0.66042 D59 1.52928 -0.00017 -0.05372 -0.02486 -0.07864 1.45064 D60 -0.59612 -0.00028 -0.05270 -0.02692 -0.07963 -0.67575 D61 -2.59982 -0.00011 -0.05268 -0.02644 -0.07928 -2.67910 D62 0.36195 -0.00020 -0.05152 -0.02555 -0.07707 0.28489 D63 2.52503 -0.00023 -0.05281 -0.02686 -0.07978 2.44525 D64 -1.75405 -0.00028 -0.05054 -0.02675 -0.07724 -1.83129 D65 2.51080 -0.00016 -0.04960 -0.02421 -0.07380 2.43699 D66 -1.60931 -0.00020 -0.05089 -0.02552 -0.07652 -1.68583 D67 0.39479 -0.00024 -0.04862 -0.02541 -0.07398 0.32081 D68 -1.74164 -0.00024 -0.04695 -0.02505 -0.07186 -1.81349 D69 0.42144 -0.00028 -0.04824 -0.02636 -0.07457 0.34687 D70 2.42554 -0.00032 -0.04597 -0.02625 -0.07203 2.35351 D71 -2.67490 0.00000 0.03338 0.00991 0.04357 -2.63133 D72 -0.99778 0.00008 0.02941 0.01174 0.04134 -0.95644 D73 1.23928 -0.00007 0.04007 0.01208 0.05229 1.29158 D74 1.46824 -0.00004 0.02651 0.00868 0.03543 1.50367 D75 -3.13783 0.00003 0.02254 0.01051 0.03320 -3.10462 D76 -0.90076 -0.00012 0.03320 0.01085 0.04415 -0.85661 D77 -0.57161 -0.00001 0.03164 0.01015 0.04183 -0.52978 D78 1.10551 0.00007 0.02767 0.01197 0.03960 1.14511 D79 -2.94061 -0.00008 0.03833 0.01232 0.05056 -2.89006 D80 0.56269 0.00035 0.04992 0.02484 0.07470 0.63739 D81 2.71349 0.00027 0.05047 0.02587 0.07632 2.78981 D82 -1.55904 0.00017 0.05611 0.02611 0.08231 -1.47673 D83 -1.59257 0.00028 0.04955 0.02621 0.07579 -1.51678 D84 0.55823 0.00021 0.05010 0.02724 0.07741 0.63564 D85 2.56888 0.00010 0.05573 0.02748 0.08340 2.65228 D86 2.68710 0.00046 0.05030 0.02671 0.07686 2.76397 D87 -1.44528 0.00039 0.05085 0.02774 0.07848 -1.36680 D88 0.56537 0.00029 0.05648 0.02798 0.08448 0.64984 D89 -0.77640 -0.00007 -0.01721 -0.00870 -0.02559 -0.80199 D90 1.31860 0.00011 -0.01467 -0.00803 -0.02256 1.29604 D91 -2.93006 0.00005 -0.01104 -0.00731 -0.01814 -2.94820 D92 -2.92822 0.00004 -0.01785 -0.00864 -0.02629 -2.95451 D93 -0.83322 0.00022 -0.01531 -0.00797 -0.02327 -0.85649 D94 1.20130 0.00017 -0.01168 -0.00725 -0.01884 1.18246 D95 1.34631 0.00007 -0.02305 -0.00991 -0.03288 1.31343 D96 -2.84187 0.00025 -0.02051 -0.00923 -0.02986 -2.87173 D97 -0.80735 0.00019 -0.01689 -0.00852 -0.02543 -0.83278 D98 2.89027 0.00021 -0.02060 0.00131 -0.01937 2.87090 D99 0.08325 -0.00003 -0.00791 -0.00472 -0.01251 0.07074 D100 0.78757 0.00007 -0.02148 0.00012 -0.02141 0.76616 D101 -2.01946 -0.00017 -0.00879 -0.00591 -0.01454 -2.03400 D102 -1.25917 0.00017 -0.02494 -0.00060 -0.02558 -1.28474 D103 2.21700 -0.00006 -0.01225 -0.00663 -0.01871 2.19828 D104 0.00013 0.00001 0.00140 0.00050 0.00192 0.00205 D105 -2.12181 0.00010 0.01189 0.00012 0.01183 -2.10998 D106 1.96886 -0.00005 0.00057 0.00051 0.00112 1.96998 D107 2.93759 0.00014 -0.00833 0.00466 -0.00367 2.93391 D108 0.81565 0.00023 0.00216 0.00427 0.00624 0.82188 D109 -1.37687 0.00009 -0.00916 0.00467 -0.00447 -1.38134 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.216482 0.001800 NO RMS Displacement 0.040041 0.001200 NO Predicted change in Energy=-1.823737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.059609 -0.968488 0.028441 2 6 0 -4.275484 -0.143344 -0.983074 3 6 0 -4.154179 1.292046 -0.457175 4 6 0 -5.306644 2.030193 0.083209 5 6 0 -6.573212 1.166380 -0.081140 6 6 0 -6.414690 -0.304084 0.355925 7 1 0 -5.215491 -1.994677 -0.341113 8 1 0 -5.133452 2.253367 1.157616 9 1 0 -7.403306 1.626664 0.480959 10 1 0 -7.221237 -0.887177 -0.132665 11 6 0 -1.917205 -0.970879 0.035830 12 6 0 -0.552674 -0.319752 0.346646 13 6 0 -0.390904 1.154929 -0.076474 14 6 0 -1.655117 2.023679 0.082610 15 6 0 -2.810550 1.291309 -0.458775 16 6 0 -2.694418 -0.147016 -0.982545 17 1 0 -1.778321 -2.004118 -0.320092 18 1 0 -0.353870 -0.414188 1.429378 19 1 0 0.436382 1.608689 0.494703 20 1 0 -1.829856 2.252568 1.155312 21 1 0 -1.511787 2.999665 -0.423405 22 1 0 -0.086201 1.179634 -1.144797 23 1 0 0.241673 -0.901898 -0.163159 24 1 0 -2.512029 -1.043172 0.972802 25 1 0 -4.461722 -1.063775 0.961149 26 1 0 -6.594556 -0.384017 1.443201 27 1 0 -6.869890 1.183357 -1.151498 28 1 0 -5.442841 3.008886 -0.418821 29 1 0 -2.274696 -0.258545 -1.995427 30 1 0 -4.689073 -0.254586 -1.999578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522787 0.000000 3 C 2.483071 1.533502 0.000000 4 C 3.009338 2.631447 1.471412 0.000000 5 C 2.619286 2.794354 2.451309 1.541875 0.000000 6 C 1.544319 2.528826 2.884211 2.598267 1.542213 7 H 1.101787 2.173284 3.455778 4.048202 3.450112 8 H 3.414797 3.326092 2.119118 1.110924 2.188370 9 H 3.525975 3.880670 3.398367 2.171873 1.103120 10 H 2.169148 3.154988 3.776397 3.496187 2.153994 11 C 3.142414 2.698973 3.219927 4.527358 5.124447 12 C 4.564491 3.957093 4.026767 5.309602 6.215984 13 C 5.129982 4.194925 3.784966 4.995607 6.182321 14 C 4.532832 3.563424 2.659316 3.651533 4.994940 15 C 3.225265 2.116400 1.343630 2.658982 3.783628 16 C 2.700193 1.581070 2.116085 3.563678 4.193159 17 H 3.458447 3.183998 4.065488 5.374699 5.753271 18 H 4.941038 4.612195 4.573037 5.684817 6.592426 19 H 6.088116 5.239763 4.698891 5.773157 7.047101 20 H 4.698547 4.036605 2.987506 3.645122 5.020761 21 H 5.342045 4.222529 3.146321 3.949364 5.394081 22 H 5.543078 4.396194 4.127215 5.429962 6.573649 23 H 5.305162 4.653211 4.921722 6.280261 7.122300 24 H 2.718007 2.782969 3.192919 4.248156 4.741953 25 H 1.111977 2.159139 2.766969 3.325253 3.243200 26 H 2.167766 3.364941 3.517962 3.055603 2.174351 27 H 3.049559 2.918809 2.805172 2.164572 1.110844 28 H 4.020748 3.408468 2.147012 1.108342 2.187829 29 H 3.515083 2.245280 2.881494 4.330331 4.916518 30 H 2.181700 1.103047 2.248820 3.152715 3.041304 6 7 8 9 10 6 C 0.000000 7 H 2.186789 0.000000 8 H 2.970662 4.505419 0.000000 9 H 2.172737 4.310041 2.450073 0.000000 10 H 1.108710 2.300658 3.985811 2.594048 0.000000 11 C 4.557899 3.474037 4.690246 6.086269 5.307368 12 C 5.862044 5.002024 5.316215 7.123043 6.709802 13 C 6.213026 5.767728 5.022082 7.050323 7.129293 14 C 5.305348 5.385442 3.647905 5.775637 6.284992 15 C 4.024778 4.073732 2.989005 4.699891 4.930144 16 C 3.956842 3.190783 4.036213 5.240365 4.665001 17 H 4.984278 3.437247 5.618426 6.742753 5.559498 18 H 6.156132 5.409986 5.480339 7.399942 7.058643 19 H 7.114432 6.754739 5.646071 7.839721 8.078494 20 H 5.310008 5.633906 3.303597 5.648881 6.370548 21 H 5.963269 6.218332 4.021573 6.116618 6.913024 22 H 6.671084 6.085374 5.650554 7.508859 7.496991 23 H 6.703282 5.568345 6.371194 8.078009 7.462987 24 H 4.019645 3.152846 4.215826 5.594152 4.839735 25 H 2.181171 1.769360 3.390170 4.015217 2.973641 26 H 1.104948 2.771249 3.028561 2.371250 1.768969 27 H 2.166106 3.673372 3.080933 1.773689 2.334219 28 H 3.538431 5.009328 1.775297 2.561946 4.292306 29 H 4.761353 3.794626 4.942051 5.999096 5.322907 30 H 2.920376 2.460800 4.056498 4.130282 3.208955 11 12 13 14 15 11 C 0.000000 12 C 1.543540 0.000000 13 C 2.619402 1.542687 0.000000 14 C 3.006369 2.603223 1.542164 0.000000 15 C 2.481974 2.888291 2.453455 1.471220 0.000000 16 C 1.523121 2.526589 2.796820 2.631847 1.535123 17 H 1.101614 2.187199 3.458881 4.049753 3.456092 18 H 2.167002 1.104876 2.175107 3.074122 3.536824 19 H 3.521946 2.172334 1.102970 2.171729 3.398884 20 H 3.413426 2.983616 2.189222 1.110682 2.119211 21 H 4.017522 3.539973 2.186274 1.108667 2.146280 22 H 3.061236 2.165678 1.111202 2.163433 2.811615 23 H 2.169127 1.108955 2.153649 3.495314 3.770095 24 H 1.112186 2.180477 3.229830 3.306406 2.754693 25 H 2.709134 4.026392 4.750881 4.263946 3.207643 26 H 4.919625 6.140920 6.569860 5.660942 4.554441 27 H 5.529879 6.664157 6.567629 5.424299 4.119437 28 H 5.336229 5.964855 5.392256 3.945746 3.143345 29 H 2.182023 2.907647 3.037921 3.148121 2.247329 30 H 3.512722 4.755924 4.915214 4.327920 2.879708 16 17 18 19 20 16 C 0.000000 17 H 2.174145 0.000000 18 H 3.371487 2.759998 0.000000 19 H 3.881581 4.315226 2.364349 0.000000 20 H 3.328048 4.505424 3.060267 2.446797 0.000000 21 H 3.407764 5.011942 4.053144 2.563806 1.775295 22 H 2.930721 3.698606 3.039456 1.773455 3.079290 23 H 3.140362 2.306489 1.768815 2.602641 3.997531 24 H 2.158644 1.770118 2.293848 3.994255 3.370545 25 H 2.782401 3.118728 4.185171 5.599201 4.238224 26 H 4.599075 5.378666 6.240774 7.369166 5.453148 27 H 4.385545 6.064265 7.188296 7.501499 5.645045 28 H 4.222716 6.210367 6.405537 6.112310 4.012925 29 H 1.102059 2.469850 3.929770 4.127620 4.053483 30 H 2.241557 3.788669 5.529666 5.996959 4.941080 21 22 23 24 25 21 H 0.000000 22 H 2.421821 0.000000 23 H 4.285388 2.324627 0.000000 24 H 4.392541 3.912766 2.982154 0.000000 25 H 5.208709 5.349119 4.838615 1.949836 0.000000 26 H 6.384988 7.176450 7.041492 4.162065 2.289852 27 H 5.704241 6.783694 7.476592 5.334889 3.913074 28 H 3.931067 5.706733 6.904585 5.190901 4.410609 29 H 3.697190 2.753442 3.178557 3.079343 3.764681 30 H 4.813483 4.896333 5.301293 3.767815 3.077723 26 27 28 29 30 26 H 0.000000 27 H 3.043835 0.000000 28 H 4.037990 2.430194 0.000000 29 H 5.522780 4.889490 4.816527 0.000000 30 H 3.937047 2.746430 3.703675 2.414384 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573240 -1.453400 -0.183474 2 6 0 0.790563 -0.637126 0.836327 3 6 0 0.672018 0.803773 0.325066 4 6 0 1.825929 1.545213 -0.207670 5 6 0 3.090850 0.677385 -0.052020 6 6 0 2.929604 -0.788250 -0.504055 7 1 0 1.727149 -2.483592 0.175622 8 1 0 1.653271 1.779646 -1.279763 9 1 0 3.921869 1.141806 -0.609329 10 1 0 3.735000 -1.377808 -0.021361 11 6 0 -1.569162 -1.449792 -0.191158 12 6 0 -2.932431 -0.792963 -0.495443 13 6 0 -3.091468 0.677634 -0.057337 14 6 0 -1.825604 1.545575 -0.207453 15 6 0 -0.671610 0.805552 0.326543 16 6 0 -0.790507 -0.637813 0.835624 17 1 0 -1.710030 -2.486340 0.154208 18 1 0 -3.131299 -0.875990 -1.579098 19 1 0 -3.917837 1.138747 -0.623934 20 1 0 -1.650321 1.785049 -1.277753 21 1 0 -1.967149 2.516624 0.308465 22 1 0 -3.396237 0.692029 1.011156 23 1 0 -3.727928 -1.378774 0.008336 24 1 0 -0.974376 -1.513659 -1.128767 25 1 0 0.975273 -1.538053 -1.117155 26 1 0 3.109434 -0.857442 -1.592073 27 1 0 3.387446 0.682898 1.018482 28 1 0 1.963916 2.518483 0.304315 29 1 0 -1.210545 -0.758862 1.847281 30 1 0 1.203835 -0.759496 1.851681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9921256 0.6524027 0.5421871 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0889989271 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000341 0.000042 -0.000131 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) = 0.152927534672E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.001806533 0.000711657 0.000327689 2 6 0.000730216 -0.002946345 -0.001413013 3 6 -0.000094690 0.002111370 0.001297120 4 6 0.000014581 0.000163365 -0.000477177 5 6 0.000593991 -0.000182094 -0.002302032 6 6 -0.000876570 -0.000446505 -0.000768155 7 1 -0.000193231 -0.000787990 -0.000318300 8 1 -0.000091073 0.000461517 -0.000179776 9 1 -0.001071105 0.000118512 0.000300143 10 1 -0.000151037 -0.000055274 0.001007556 11 6 -0.002073291 0.000953826 0.000192532 12 6 0.001016756 -0.000220531 -0.000799466 13 6 -0.000622308 -0.000243473 -0.002532544 14 6 0.000128829 0.000257018 -0.000665623 15 6 0.000209286 0.001025406 0.001608582 16 6 -0.000492227 -0.002040272 -0.000442255 17 1 0.000246150 -0.000792842 -0.000307683 18 1 -0.000244741 0.000272168 0.000563445 19 1 0.001084529 0.000190833 0.000371643 20 1 0.000100161 0.000374544 -0.000108952 21 1 -0.000191479 -0.000290481 0.000274231 22 1 0.000039681 0.000338956 0.001108463 23 1 0.000071955 -0.000076875 0.001034086 24 1 0.000883083 -0.000670376 -0.000601984 25 1 -0.000891916 -0.000510518 -0.000570235 26 1 0.000255445 0.000256505 0.000520302 27 1 -0.000068480 0.000388093 0.001002447 28 1 0.000121547 -0.000318095 0.000172259 29 1 -0.000037497 0.000787055 0.000654587 30 1 -0.000203098 0.001170844 0.001052110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946345 RMS 0.000871118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929124 RMS 0.000369152 Search for a local minimum. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -4.80D-04 DEPred=-1.82D-04 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 5.0454D+00 1.5128D+00 Trust test= 2.63D+00 RLast= 5.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00226 0.01069 0.01371 0.01600 Eigenvalues --- 0.02199 0.02371 0.02548 0.03223 0.03402 Eigenvalues --- 0.03835 0.03936 0.04033 0.04905 0.04924 Eigenvalues --- 0.05267 0.05487 0.05685 0.05872 0.06076 Eigenvalues --- 0.06109 0.06274 0.06413 0.06490 0.06658 Eigenvalues --- 0.06977 0.07022 0.07041 0.07706 0.08045 Eigenvalues --- 0.08333 0.08996 0.09125 0.09515 0.09561 Eigenvalues --- 0.09569 0.09607 0.09691 0.09730 0.09802 Eigenvalues --- 0.10121 0.10202 0.11381 0.12424 0.12898 Eigenvalues --- 0.12915 0.13007 0.17974 0.18814 0.20498 Eigenvalues --- 0.20553 0.21029 0.22680 0.32113 0.33585 Eigenvalues --- 0.35964 0.37126 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37242 0.37259 0.37360 Eigenvalues --- 0.37699 0.38394 0.40375 0.40909 0.41115 Eigenvalues --- 0.42730 0.44425 0.45164 0.46086 0.46455 Eigenvalues --- 0.46459 0.47161 0.53121 0.81534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.43153248D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.48805 -9.72444 4.85315 0.78108 -0.39784 Iteration 1 RMS(Cart)= 0.11586327 RMS(Int)= 0.02855785 Iteration 2 RMS(Cart)= 0.03083302 RMS(Int)= 0.00248862 Iteration 3 RMS(Cart)= 0.00085599 RMS(Int)= 0.00238195 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00238195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87765 0.00001 0.00283 0.00111 0.00324 2.88089 R2 2.91834 0.00097 -0.00157 0.00094 -0.00233 2.91601 R3 2.08208 0.00087 -0.00198 0.00077 -0.00122 2.08086 R4 2.10133 -0.00091 0.00220 0.00222 0.00442 2.10575 R5 2.89790 0.00193 -0.01355 0.00356 -0.00971 2.88819 R6 2.98779 -0.00031 0.00984 0.00073 0.00932 2.99711 R7 2.08446 -0.00101 0.00231 -0.00043 0.00188 2.08634 R8 2.78057 -0.00003 0.00288 -0.00150 0.00302 2.78358 R9 2.53909 0.00043 0.00324 -0.00279 0.00170 2.54079 R10 2.91372 0.00056 0.00084 -0.00122 0.00120 2.91492 R11 2.09934 -0.00010 -0.00639 0.00045 -0.00594 2.09340 R12 2.09446 -0.00037 0.00011 -0.00015 -0.00004 2.09442 R13 2.91436 0.00072 0.00068 -0.00288 -0.00289 2.91147 R14 2.08459 0.00101 -0.00050 -0.00019 -0.00069 2.08391 R15 2.09919 -0.00094 0.00147 -0.00140 0.00007 2.09926 R16 2.09516 -0.00031 0.00122 -0.00136 -0.00015 2.09501 R17 2.08805 0.00045 0.00379 -0.00047 0.00332 2.09137 R18 2.91687 0.00109 -0.00242 0.00161 -0.00274 2.91413 R19 2.87828 -0.00019 0.00005 0.00077 0.00025 2.87853 R20 2.08175 0.00087 -0.00115 0.00059 -0.00056 2.08119 R21 2.10173 -0.00094 0.00383 0.00184 0.00567 2.10740 R22 2.91526 0.00053 -0.00038 -0.00290 -0.00424 2.91101 R23 2.08791 0.00048 0.00450 -0.00069 0.00381 2.09172 R24 2.09562 -0.00038 0.00043 -0.00112 -0.00069 2.09493 R25 2.91427 0.00040 0.00161 -0.00155 0.00182 2.91609 R26 2.08431 0.00108 -0.00044 -0.00004 -0.00049 2.08382 R27 2.09987 -0.00105 0.00174 -0.00147 0.00027 2.10013 R28 2.78020 0.00004 0.00110 -0.00107 0.00188 2.78208 R29 2.09888 -0.00004 -0.00735 0.00070 -0.00665 2.09223 R30 2.09508 -0.00041 0.00177 -0.00026 0.00150 2.09658 R31 2.90096 0.00157 -0.00799 0.00264 -0.00558 2.89538 R32 2.08259 -0.00070 0.00221 -0.00052 0.00168 2.08427 A1 1.93860 -0.00012 0.01819 0.00557 0.01255 1.95115 A2 1.93343 0.00024 -0.00773 -0.00176 -0.00650 1.92693 A3 1.90364 0.00021 -0.01083 0.00117 -0.00595 1.89769 A4 1.92590 -0.00015 0.00267 -0.00205 0.00503 1.93093 A5 1.90794 -0.00002 0.00031 -0.00330 -0.00066 1.90727 A6 1.85209 -0.00016 -0.00388 0.00009 -0.00555 1.84654 A7 1.89666 0.00017 0.02009 0.00203 0.01946 1.91613 A8 2.10999 0.00010 -0.00972 0.00153 -0.00588 2.10411 A9 1.94380 0.00002 0.00147 -0.00151 -0.00002 1.94379 A10 1.49368 0.00010 -0.00174 -0.00052 -0.00197 1.49171 A11 2.02650 -0.00051 -0.00774 -0.00201 -0.00881 2.01768 A12 1.95522 0.00006 -0.00298 0.00063 -0.00283 1.95239 A13 2.13359 -0.00031 0.02227 -0.00642 0.01241 2.14601 A14 1.64906 -0.00023 0.00396 0.00016 0.00365 1.65271 A15 2.47180 0.00061 -0.01791 0.00824 -0.00692 2.46488 A16 1.89990 0.00022 -0.02427 0.00120 -0.02605 1.87385 A17 1.91119 -0.00008 0.01116 0.00164 0.01258 1.92376 A18 1.95290 -0.00002 -0.00104 -0.00207 -0.00099 1.95191 A19 1.92165 0.00010 0.00903 -0.00081 0.00935 1.93100 A20 1.92355 -0.00010 0.00872 -0.00128 0.00792 1.93146 A21 1.85442 -0.00013 -0.00252 0.00131 -0.00165 1.85277 A22 2.00372 0.00001 -0.01651 -0.00884 -0.03027 1.97346 A23 1.90716 0.00008 0.00939 0.00132 0.01211 1.91928 A24 1.88971 0.00012 0.00535 0.00191 0.00879 1.89850 A25 1.90793 -0.00013 -0.00133 0.00154 0.00286 1.91079 A26 1.89135 0.00012 0.00353 0.00391 0.00795 1.89930 A27 1.85838 -0.00021 0.00046 0.00085 0.00048 1.85885 A28 2.02673 0.00002 0.00426 -0.00480 -0.01171 2.01503 A29 1.89506 0.00010 0.00725 0.00137 0.01196 1.90702 A30 1.89693 -0.00002 0.00144 -0.00084 0.00393 1.90085 A31 1.87736 0.00001 -0.00071 0.00391 0.00696 1.88433 A32 1.90828 0.00002 -0.00706 -0.00098 -0.00504 1.90324 A33 1.85165 -0.00014 -0.00606 0.00200 -0.00568 1.84596 A34 1.93645 -0.00007 0.02133 0.00588 0.01500 1.95144 A35 1.92758 -0.00020 0.00350 -0.00204 0.00643 1.93401 A36 1.90771 -0.00001 -0.00275 -0.00226 -0.00268 1.90503 A37 1.93440 0.00026 -0.00735 -0.00209 -0.00624 1.92816 A38 1.90237 0.00020 -0.00950 0.00011 -0.00532 1.89705 A39 1.85319 -0.00018 -0.00683 0.00012 -0.00861 1.84457 A40 2.02719 0.00004 0.00244 -0.00357 -0.01376 2.01343 A41 1.89689 -0.00003 0.00187 -0.00118 0.00442 1.90130 A42 1.89570 0.00006 0.00939 0.00081 0.01399 1.90968 A43 1.90881 0.00001 -0.00772 -0.00094 -0.00530 1.90351 A44 1.87612 0.00002 0.00030 0.00333 0.00792 1.88404 A45 1.85120 -0.00013 -0.00708 0.00213 -0.00678 1.84442 A46 2.00892 -0.00012 -0.01499 -0.00912 -0.02979 1.97913 A47 1.90697 -0.00007 -0.00152 0.00164 0.00314 1.91011 A48 1.88988 0.00014 0.00376 0.00378 0.00811 1.89799 A49 1.90678 0.00008 0.00797 0.00161 0.01126 1.91804 A50 1.88750 0.00017 0.00460 0.00199 0.00831 1.89581 A51 1.85777 -0.00022 0.00109 0.00083 0.00097 1.85874 A52 1.90226 0.00027 -0.02251 0.00072 -0.02539 1.87687 A53 1.92270 0.00009 0.01218 -0.00166 0.01205 1.93476 A54 1.92075 -0.00009 0.00344 -0.00029 0.00357 1.92432 A55 1.91180 -0.00010 0.01355 0.00178 0.01514 1.92693 A56 1.95175 -0.00005 -0.00204 -0.00190 -0.00153 1.95022 A57 1.85431 -0.00013 -0.00350 0.00134 -0.00266 1.85165 A58 2.47292 0.00043 -0.00837 0.00706 0.00237 2.47529 A59 1.64744 -0.00012 -0.00109 0.00089 -0.00060 1.64684 A60 2.13241 -0.00024 0.01583 -0.00512 0.00676 2.13917 A61 2.10802 0.00007 -0.01532 0.00139 -0.01182 2.09620 A62 1.49301 0.00025 -0.00115 -0.00053 -0.00110 1.49190 A63 1.96144 -0.00012 -0.00435 0.00151 -0.00329 1.95815 A64 1.89365 0.00009 0.02153 0.00207 0.02082 1.91448 A65 1.94489 0.00012 0.00591 -0.00206 0.00385 1.94874 A66 2.02329 -0.00045 -0.00774 -0.00216 -0.00917 2.01412 D1 0.94037 -0.00013 -0.13691 -0.02046 -0.15873 0.78164 D2 2.61879 0.00014 -0.13002 -0.01918 -0.15121 2.46757 D3 -1.31337 0.00038 -0.14372 -0.01827 -0.16245 -1.47582 D4 3.08723 -0.00024 -0.12619 -0.02042 -0.14804 2.93919 D5 -1.51754 0.00003 -0.11930 -0.01915 -0.14052 -1.65806 D6 0.83349 0.00028 -0.13299 -0.01823 -0.15176 0.68173 D7 -1.16364 -0.00017 -0.14164 -0.02062 -0.16189 -1.32553 D8 0.51478 0.00011 -0.13475 -0.01935 -0.15437 0.36041 D9 2.86581 0.00035 -0.14844 -0.01844 -0.16561 2.70020 D10 -0.25695 0.00024 0.22184 0.04834 0.26948 0.01254 D11 1.86004 0.00034 0.22946 0.05122 0.27974 2.13978 D12 -2.41630 0.00021 0.22694 0.05387 0.28152 -2.13478 D13 -2.40814 0.00012 0.21710 0.04816 0.26537 -2.14276 D14 -0.29115 0.00022 0.22473 0.05104 0.27563 -0.01552 D15 1.71570 0.00009 0.22220 0.05368 0.27741 1.99311 D16 1.84451 0.00040 0.22004 0.05117 0.26960 2.11411 D17 -2.32168 0.00051 0.22767 0.05405 0.27985 -2.04183 D18 -0.31484 0.00038 0.22514 0.05670 0.28163 -0.03320 D19 -0.82068 -0.00018 -0.02841 -0.00787 -0.03492 -0.85560 D20 2.11674 0.00016 -0.00412 0.00058 -0.00120 2.11554 D21 -2.93537 -0.00034 -0.01980 -0.00954 -0.03025 -2.96562 D22 0.00205 0.00000 0.00450 -0.00109 0.00346 0.00551 D23 1.38612 -0.00040 -0.01472 -0.00974 -0.02513 1.36099 D24 -1.95964 -0.00006 0.00957 -0.00129 0.00859 -1.95106 D25 -0.00597 -0.00001 -0.00251 0.00096 -0.00172 -0.00769 D26 -1.90671 -0.00027 -0.02534 -0.00130 -0.02387 -1.93058 D27 2.34767 0.00013 -0.01593 0.00109 -0.01308 2.33459 D28 1.89894 0.00027 0.01889 0.00323 0.01912 1.91806 D29 -0.00179 0.00000 -0.00394 0.00096 -0.00304 -0.00483 D30 -2.03060 0.00040 0.00547 0.00335 0.00775 -2.02285 D31 -2.35239 -0.00023 0.00940 0.00090 0.00845 -2.34394 D32 2.03006 -0.00050 -0.01343 -0.00136 -0.01371 2.01635 D33 0.00125 -0.00010 -0.00402 0.00103 -0.00292 -0.00167 D34 -0.07087 0.00006 0.07435 0.00840 0.08200 0.01113 D35 2.03076 0.00027 0.07722 0.00913 0.08490 2.11566 D36 -2.20108 0.00005 0.08063 0.01055 0.09032 -2.11076 D37 -2.88082 -0.00023 0.02519 -0.00207 0.02372 -2.85710 D38 -0.77919 -0.00002 0.02806 -0.00133 0.02662 -0.75257 D39 1.27216 -0.00024 0.03148 0.00008 0.03204 1.30420 D40 -2.85549 -0.00025 -0.03904 -0.01048 -0.04740 -2.90289 D41 -0.00211 0.00000 -0.00466 0.00112 -0.00359 -0.00570 D42 0.00624 -0.00006 0.00617 -0.00291 0.00317 0.00941 D43 2.85962 0.00019 0.04056 0.00869 0.04698 2.90660 D44 0.81314 -0.00002 0.01732 0.01931 0.03386 0.84701 D45 2.96348 -0.00012 0.01095 0.01600 0.02523 2.98871 D46 -1.30234 -0.00026 0.01942 0.01876 0.03733 -1.26501 D47 -1.28202 -0.00012 0.01322 0.01705 0.02909 -1.25293 D48 0.86831 -0.00022 0.00685 0.01374 0.02046 0.88877 D49 2.88568 -0.00037 0.01532 0.01650 0.03256 2.91824 D50 2.96105 0.00004 0.00566 0.01670 0.02061 2.98166 D51 -1.17180 -0.00006 -0.00071 0.01338 0.01197 -1.15983 D52 0.84557 -0.00021 0.00775 0.01614 0.02407 0.86964 D53 -0.66395 -0.00023 -0.18027 -0.04861 -0.22788 -0.89183 D54 -2.79034 -0.00038 -0.19205 -0.05018 -0.24086 -3.03119 D55 1.48951 -0.00022 -0.18092 -0.05412 -0.23528 1.25423 D56 -2.81387 -0.00024 -0.17960 -0.04518 -0.22437 -3.03824 D57 1.34293 -0.00039 -0.19138 -0.04674 -0.23735 1.10558 D58 -0.66042 -0.00023 -0.18025 -0.05068 -0.23177 -0.89219 D59 1.45064 0.00001 -0.18141 -0.04916 -0.23090 1.21974 D60 -0.67575 -0.00014 -0.19320 -0.05072 -0.24388 -0.91963 D61 -2.67910 0.00002 -0.18206 -0.05466 -0.23830 -2.91740 D62 0.28489 -0.00026 -0.23227 -0.05105 -0.28252 0.00236 D63 2.44525 -0.00023 -0.23925 -0.05590 -0.29600 2.14925 D64 -1.83129 -0.00037 -0.24161 -0.05358 -0.29416 -2.12545 D65 2.43699 -0.00011 -0.22421 -0.05106 -0.27528 2.16172 D66 -1.68583 -0.00009 -0.23119 -0.05591 -0.28875 -1.97458 D67 0.32081 -0.00022 -0.23354 -0.05359 -0.28691 0.03390 D68 -1.81349 -0.00045 -0.23206 -0.05342 -0.28362 -2.09711 D69 0.34687 -0.00042 -0.23904 -0.05827 -0.29709 0.04978 D70 2.35351 -0.00056 -0.24140 -0.05595 -0.29525 2.05826 D71 -2.63133 -0.00024 0.12934 0.02136 0.15311 -2.47822 D72 -0.95644 0.00016 0.13561 0.02257 0.15997 -0.79647 D73 1.29158 -0.00027 0.14666 0.01982 0.16724 1.45881 D74 1.50367 -0.00011 0.11505 0.02131 0.13865 1.64232 D75 -3.10462 0.00028 0.12131 0.02252 0.14551 -2.95911 D76 -0.85661 -0.00015 0.13237 0.01977 0.15278 -0.70383 D77 -0.52978 -0.00017 0.13304 0.02230 0.15569 -0.37408 D78 1.14511 0.00023 0.13931 0.02351 0.16256 1.30767 D79 -2.89006 -0.00020 0.15036 0.02076 0.16982 -2.72024 D80 0.63739 0.00024 0.19245 0.05066 0.24191 0.87930 D81 2.78981 0.00021 0.19083 0.04745 0.23777 3.02758 D82 -1.47673 -0.00001 0.19338 0.05137 0.24509 -1.23164 D83 -1.51678 0.00023 0.19443 0.05568 0.25037 -1.26642 D84 0.63564 0.00020 0.19281 0.05247 0.24623 0.88187 D85 2.65228 -0.00002 0.19536 0.05639 0.25355 2.90583 D86 2.76397 0.00037 0.20655 0.05187 0.25686 3.02082 D87 -1.36680 0.00034 0.20493 0.04867 0.25272 -1.11408 D88 0.64984 0.00012 0.20748 0.05259 0.26004 0.90989 D89 -0.80199 0.00000 -0.02057 -0.01906 -0.03651 -0.83850 D90 1.29604 0.00010 -0.01056 -0.01744 -0.02663 1.26941 D91 -2.94820 -0.00006 -0.00552 -0.01697 -0.02046 -2.96866 D92 -2.95451 0.00012 -0.01393 -0.01587 -0.02790 -2.98241 D93 -0.85649 0.00022 -0.00392 -0.01426 -0.01802 -0.87451 D94 1.18246 0.00006 0.00112 -0.01378 -0.01185 1.17061 D95 1.31343 0.00024 -0.02191 -0.01878 -0.03976 1.27366 D96 -2.87173 0.00034 -0.01190 -0.01716 -0.02988 -2.90161 D97 -0.83278 0.00018 -0.00685 -0.01669 -0.02372 -0.85650 D98 2.87090 0.00033 -0.04583 0.00560 -0.04057 2.83033 D99 0.07074 -0.00002 -0.08326 -0.00948 -0.09165 -0.02091 D100 0.76616 0.00012 -0.05506 0.00611 -0.04866 0.71750 D101 -2.03400 -0.00023 -0.09249 -0.00896 -0.09973 -2.13374 D102 -1.28474 0.00037 -0.05817 0.00448 -0.05412 -1.33886 D103 2.19828 0.00002 -0.09559 -0.01059 -0.10519 2.09309 D104 0.00205 0.00000 0.00448 -0.00109 0.00345 0.00549 D105 -2.10998 -0.00018 0.01875 -0.00261 0.01404 -2.09594 D106 1.96998 -0.00006 -0.00188 0.00008 -0.00181 1.96817 D107 2.93391 0.00033 0.02434 0.00983 0.03476 2.96868 D108 0.82188 0.00016 0.03861 0.00831 0.04536 0.86724 D109 -1.38134 0.00027 0.01798 0.01100 0.02950 -1.35183 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.765450 0.001800 NO RMS Displacement 0.136547 0.001200 NO Predicted change in Energy=-1.983007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.052387 -0.998263 -0.067076 2 6 0 -4.276533 -0.113141 -1.035948 3 6 0 -4.154623 1.298441 -0.462823 4 6 0 -5.303789 2.047259 0.074245 5 6 0 -6.544621 1.139798 -0.052961 6 6 0 -6.307070 -0.286013 0.480271 7 1 0 -5.325801 -1.949064 -0.550541 8 1 0 -5.124011 2.316628 1.133630 9 1 0 -7.398658 1.593177 0.477263 10 1 0 -7.204303 -0.893079 0.244671 11 6 0 -1.927325 -0.996794 -0.056389 12 6 0 -0.663484 -0.295685 0.481383 13 6 0 -0.419169 1.127220 -0.055846 14 6 0 -1.653524 2.046078 0.059516 15 6 0 -2.810114 1.303597 -0.468158 16 6 0 -2.690529 -0.114486 -1.035857 17 1 0 -1.671099 -1.960107 -0.524665 18 1 0 -0.714677 -0.261016 1.586546 19 1 0 0.435432 1.578361 0.475286 20 1 0 -1.830262 2.338324 1.112685 21 1 0 -1.482735 2.990455 -0.497165 22 1 0 -0.125830 1.059615 -1.125642 23 1 0 0.228361 -0.909062 0.241900 24 1 0 -2.598999 -1.246160 0.798192 25 1 0 -4.384207 -1.270793 0.782021 26 1 0 -6.247729 -0.253284 1.584899 27 1 0 -6.834433 1.078385 -1.123613 28 1 0 -5.461264 3.002937 -0.464508 29 1 0 -2.273901 -0.182601 -2.054816 30 1 0 -4.687679 -0.179075 -2.058455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524502 0.000000 3 C 2.497488 1.528364 0.000000 4 C 3.059147 2.637254 1.473009 0.000000 5 C 2.607349 2.771343 2.430071 1.542508 0.000000 6 C 1.543088 2.540057 2.834246 2.572078 1.540683 7 H 1.101143 2.169608 3.453352 4.044928 3.357704 8 H 3.526377 3.365868 2.127224 1.107781 2.193414 9 H 3.537917 3.866393 3.390339 2.181075 1.102756 10 H 2.176922 3.289396 3.821499 3.505222 2.157858 11 C 3.125081 2.694283 3.223995 4.547949 5.087677 12 C 4.478493 3.922976 3.952317 5.214171 6.077327 13 C 5.097501 4.168735 3.761458 4.972214 6.125466 14 C 4.564681 3.569655 2.662197 3.650295 4.975623 15 C 3.238398 2.116581 1.344529 2.658129 3.761085 16 C 2.701476 1.586004 2.113835 3.568556 4.170532 17 H 3.545087 3.234344 4.097541 5.441885 5.795095 18 H 4.700397 4.425625 4.297097 5.354917 6.215989 19 H 6.086814 5.229495 4.693293 5.772292 7.013738 20 H 4.786099 4.075604 2.994367 3.637096 5.002038 21 H 5.370034 4.210451 3.162764 3.977007 5.407859 22 H 5.443013 4.314132 4.089931 5.406147 6.508298 23 H 5.290532 4.749785 4.957847 6.274761 7.082235 24 H 2.613284 2.731652 3.238073 4.322800 4.688837 25 H 1.114317 2.157954 2.864141 3.515117 3.342983 26 H 2.170912 3.282392 3.313926 2.909570 2.170578 27 H 2.933330 2.823166 2.768835 2.171739 1.110881 28 H 4.041625 3.382317 2.147701 1.108319 2.194156 29 H 3.512321 2.247988 2.874898 4.322661 4.898491 30 H 2.183959 1.104042 2.239027 3.143973 3.034743 6 7 8 9 10 6 C 0.000000 7 H 2.188882 0.000000 8 H 2.932618 4.590565 0.000000 9 H 2.173230 4.230909 2.475524 0.000000 10 H 1.108631 2.297006 3.926841 2.504664 0.000000 11 C 4.469383 3.563796 4.755388 6.076860 5.286577 12 C 5.643595 5.053289 5.210173 6.995026 6.572307 13 C 6.078818 5.812339 4.996507 7.015311 7.085899 14 C 5.222181 5.460673 3.642965 5.778079 6.283635 15 C 3.956650 4.112818 2.990999 4.693870 4.964112 16 C 3.925230 3.247439 4.066795 5.231837 4.756060 17 H 5.030379 3.654810 5.741342 6.814295 5.687422 18 H 5.700819 5.355288 5.127534 7.024539 6.656980 19 H 6.995516 6.832777 5.646756 7.834104 8.032854 20 H 5.227705 5.776401 3.293887 5.653852 6.330539 21 H 5.913107 6.258662 4.046285 6.156301 6.954746 22 H 6.526668 6.035112 5.627273 7.466460 7.469641 23 H 6.569389 5.705986 6.312539 8.030443 7.432682 24 H 3.843533 3.122275 4.379688 5.585836 4.651868 25 H 2.181341 1.767023 3.679746 4.169187 2.895575 26 H 1.106705 2.878494 2.840921 2.441499 1.766517 27 H 2.170745 3.430718 3.090944 1.773743 2.428100 28 H 3.524937 4.954600 1.771667 2.574461 4.326668 29 H 4.764852 3.833709 4.953329 5.985645 5.486463 30 H 3.013137 2.411197 4.075332 4.113412 3.485339 11 12 13 14 15 11 C 0.000000 12 C 1.542091 0.000000 13 C 2.604989 1.540442 0.000000 14 C 3.057363 2.577208 1.543127 0.000000 15 C 2.498133 2.840308 2.432638 1.472215 0.000000 16 C 1.523255 2.538457 2.767912 2.635006 1.532170 17 H 1.101320 2.190370 3.364329 4.048591 3.457212 18 H 2.170511 1.106891 2.170708 2.921632 3.325760 19 H 3.535070 2.172487 1.102711 2.180679 3.391039 20 H 3.535416 2.949222 2.196229 1.107163 2.128341 21 H 4.036099 3.525257 2.190338 1.109464 2.146687 22 H 2.935558 2.169894 1.111343 2.170612 2.774381 23 H 2.177993 1.108590 2.157404 3.508220 3.825229 24 H 1.115186 2.179447 3.333763 3.504054 2.854729 25 H 2.610417 3.858108 4.708929 4.356635 3.266221 26 H 4.681082 5.692393 6.210471 5.359158 4.296059 27 H 5.433695 6.522629 6.503701 5.401670 4.083563 28 H 5.352862 5.898669 5.395187 3.960942 3.149026 29 H 2.185574 3.006415 3.025152 3.134051 2.239150 30 H 3.506635 4.760097 4.892549 4.317777 2.872736 16 17 18 19 20 16 C 0.000000 17 H 2.169532 0.000000 18 H 3.286710 2.873824 0.000000 19 H 3.862760 4.237703 2.437408 0.000000 20 H 3.372324 4.602473 2.868038 2.473295 0.000000 21 H 3.374850 4.954220 3.937489 2.572748 1.771346 22 H 2.822101 3.444960 3.073559 1.774002 3.090355 23 H 3.283891 2.302231 1.765603 2.506915 3.942297 24 H 2.157035 1.766542 2.267748 4.158120 3.679455 25 H 2.740487 3.089261 3.890033 5.607199 4.433700 26 H 4.420554 5.320625 5.533057 7.017891 5.143290 27 H 4.313070 6.020895 6.825713 7.460387 5.624073 28 H 4.209719 6.245059 6.114760 6.138700 4.014153 29 H 1.102949 2.421623 3.961924 4.104008 4.072461 30 H 2.244657 3.824178 5.392355 5.979522 4.955629 21 22 23 24 25 21 H 0.000000 22 H 2.442195 0.000000 23 H 4.322071 2.423079 0.000000 24 H 4.568687 3.890283 2.901217 0.000000 25 H 5.311599 5.215721 4.658150 1.785450 0.000000 26 H 6.128784 6.822637 6.646310 3.862375 2.269946 27 H 5.717440 6.708629 7.463084 5.199590 3.892773 28 H 3.978682 5.716682 6.940791 5.276532 4.580245 29 H 3.622224 2.649655 3.473322 3.062107 3.699350 30 H 4.770242 4.818190 5.476492 3.696172 3.058145 26 27 28 29 30 26 H 0.000000 27 H 3.074670 0.000000 28 H 3.927030 2.454366 0.000000 29 H 5.389233 4.822414 4.778704 0.000000 30 H 3.964000 2.657760 3.642019 2.413783 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568162 -1.484330 -0.097767 2 6 0 0.792242 -0.614211 0.884551 3 6 0 0.671280 0.806283 0.333677 4 6 0 1.821065 1.562921 -0.190963 5 6 0 3.061407 0.652976 -0.077463 6 6 0 2.823452 -0.764143 -0.633210 7 1 0 1.840889 -2.442760 0.370791 8 1 0 1.641939 1.849034 -1.246061 9 1 0 3.915920 1.114245 -0.600060 10 1 0 3.720282 -1.375274 -0.406764 11 6 0 -1.556894 -1.481200 -0.109959 12 6 0 -2.820137 -0.771102 -0.637237 13 6 0 -3.064051 0.643279 -0.077776 14 6 0 -1.829207 1.563251 -0.178042 15 6 0 -0.673229 0.811997 0.338435 16 6 0 -0.793761 -0.614798 0.883662 17 1 0 -1.813804 -2.451649 0.342956 18 1 0 -2.768379 -0.719049 -1.741691 19 1 0 -3.918175 1.103140 -0.602152 20 1 0 -1.651809 1.871969 -1.226389 21 1 0 -1.999830 2.498821 0.393365 22 1 0 -3.357953 0.558967 0.990678 23 1 0 -3.712389 -1.387750 -0.407885 24 1 0 -0.884911 -1.717392 -0.968034 25 1 0 0.900276 -1.743128 -0.951379 26 1 0 2.764675 -0.713986 -1.737214 27 1 0 3.350657 0.574564 0.992230 28 1 0 1.978720 2.509916 0.362857 29 1 0 -1.210928 -0.698760 1.901217 30 1 0 1.202849 -0.696443 1.906093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336371 0.6679935 0.5557305 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 418.0167039831 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 0.000124 -0.000602 Ang= -0.10 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) = 0.137088215884E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.002895206 0.000213644 -0.000126280 2 6 0.001092241 -0.004494633 -0.001999718 3 6 0.002266110 0.006553572 0.002160993 4 6 -0.000277355 -0.001452195 -0.002687933 5 6 -0.000444689 -0.000063016 -0.001312225 6 6 -0.002705528 -0.000290389 0.000456626 7 1 -0.000750943 -0.000829711 -0.000703049 8 1 0.000048139 0.000270422 0.000618106 9 1 -0.000637820 0.000449901 0.000401753 10 1 0.000811950 -0.000149635 0.000423220 11 6 -0.002804785 -0.000408224 0.000400870 12 6 0.002826124 0.000081932 0.000660600 13 6 0.000441856 0.000111671 -0.001486127 14 6 0.000527592 -0.000583035 -0.003124166 15 6 -0.001810264 0.003065126 0.002137181 16 6 -0.001756280 -0.003154110 -0.001367659 17 1 0.000919507 -0.000669650 -0.000721770 18 1 -0.000510496 0.000380528 -0.000120820 19 1 0.000668937 0.000490938 0.000424934 20 1 -0.000017423 0.000005683 0.000785131 21 1 -0.000250984 -0.000612478 0.000400132 22 1 0.000189827 0.000496026 0.001469258 23 1 -0.000872878 -0.000223158 0.000301934 24 1 0.001264176 -0.000374636 -0.000573416 25 1 -0.001245930 -0.000315853 -0.000337397 26 1 0.000460725 0.000364405 -0.000078026 27 1 -0.000179976 0.000522140 0.001331113 28 1 -0.000059206 -0.000551224 0.000134069 29 1 0.000005877 0.000371611 0.001116486 30 1 -0.000093708 0.000794348 0.001416181 ------------------------------------------------------------------- Cartesian Forces: Max 0.006553572 RMS 0.001449965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004303206 RMS 0.000635829 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= -1.58D-03 DEPred=-1.98D-04 R= 7.99D+00 TightC=F SS= 1.41D+00 RLast= 1.74D+00 DXNew= 5.0454D+00 5.2157D+00 Trust test= 7.99D+00 RLast= 1.74D+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 0 1 ITU= 0 Eigenvalues --- 0.00028 0.00259 0.01045 0.01368 0.01592 Eigenvalues --- 0.02157 0.02187 0.02382 0.03215 0.03399 Eigenvalues --- 0.03787 0.03889 0.04053 0.04925 0.05025 Eigenvalues --- 0.05359 0.05617 0.05716 0.05876 0.06091 Eigenvalues --- 0.06112 0.06269 0.06530 0.06545 0.06648 Eigenvalues --- 0.06877 0.07090 0.07143 0.07733 0.08066 Eigenvalues --- 0.08301 0.09119 0.09134 0.09280 0.09330 Eigenvalues --- 0.09364 0.09425 0.09532 0.09640 0.09744 Eigenvalues --- 0.09983 0.10075 0.10838 0.12344 0.12771 Eigenvalues --- 0.12828 0.13008 0.18302 0.19286 0.19814 Eigenvalues --- 0.20087 0.21131 0.22730 0.32295 0.33405 Eigenvalues --- 0.35105 0.36864 0.37182 0.37229 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37272 0.37283 Eigenvalues --- 0.37415 0.37714 0.39981 0.41034 0.41764 Eigenvalues --- 0.42417 0.43652 0.45206 0.45813 0.46287 Eigenvalues --- 0.46458 0.46508 0.50898 0.80875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.99716918D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.83643 0.00000 0.00032 0.00213 0.16113 Iteration 1 RMS(Cart)= 0.16339678 RMS(Int)= 0.09113247 Iteration 2 RMS(Cart)= 0.08989452 RMS(Int)= 0.01722444 Iteration 3 RMS(Cart)= 0.01602779 RMS(Int)= 0.00516475 Iteration 4 RMS(Cart)= 0.00030885 RMS(Int)= 0.00515577 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00515577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88089 0.00027 -0.00160 0.00108 -0.00346 2.87743 R2 2.91601 0.00186 0.00120 -0.00266 -0.00411 2.91190 R3 2.08086 0.00121 0.00136 0.00340 0.00476 2.08562 R4 2.10575 -0.00093 -0.00255 0.00541 0.00286 2.10861 R5 2.88819 0.00430 0.00453 -0.00947 -0.00454 2.88365 R6 2.99711 -0.00052 -0.00409 0.01195 0.00544 3.00255 R7 2.08634 -0.00132 -0.00133 0.00245 0.00111 2.08745 R8 2.78358 -0.00022 -0.00105 0.00336 0.00493 2.78852 R9 2.54079 -0.00067 -0.00033 0.00399 0.00608 2.54687 R10 2.91492 0.00052 0.00036 0.00495 0.00807 2.92299 R11 2.09340 0.00066 0.00115 -0.00588 -0.00472 2.08868 R12 2.09442 -0.00053 -0.00029 -0.00123 -0.00152 2.09290 R13 2.91147 0.00070 0.00151 -0.00473 -0.00287 2.90859 R14 2.08391 0.00087 0.00178 0.00181 0.00359 2.08750 R15 2.09926 -0.00126 -0.00144 -0.00346 -0.00490 2.09436 R16 2.09501 -0.00067 -0.00044 -0.00182 -0.00226 2.09274 R17 2.09137 -0.00004 -0.00005 0.00559 0.00553 2.09690 R18 2.91413 0.00213 0.00149 -0.00228 -0.00363 2.91050 R19 2.87853 0.00081 -0.00118 -0.00097 -0.00505 2.87348 R20 2.08119 0.00111 0.00127 0.00386 0.00512 2.08632 R21 2.10740 -0.00112 -0.00288 0.00667 0.00379 2.11118 R22 2.91101 0.00069 0.00168 -0.00681 -0.00514 2.90587 R23 2.09172 -0.00009 -0.00012 0.00613 0.00601 2.09773 R24 2.09493 -0.00064 -0.00044 -0.00259 -0.00303 2.09190 R25 2.91609 0.00032 0.00011 0.00540 0.00849 2.92458 R26 2.08382 0.00092 0.00185 0.00209 0.00394 2.08776 R27 2.10013 -0.00139 -0.00166 -0.00345 -0.00511 2.09503 R28 2.78208 0.00007 -0.00072 0.00244 0.00467 2.78675 R29 2.09223 0.00075 0.00143 -0.00710 -0.00567 2.08657 R30 2.09658 -0.00076 -0.00072 0.00053 -0.00020 2.09638 R31 2.89538 0.00334 0.00275 -0.00613 -0.00357 2.89181 R32 2.08427 -0.00105 -0.00080 0.00208 0.00128 2.08555 A1 1.95115 0.00022 -0.00533 0.01995 -0.01172 1.93942 A2 1.92693 0.00024 0.00298 -0.01393 -0.00319 1.92374 A3 1.89769 0.00026 0.00345 0.00112 0.01302 1.91071 A4 1.93093 -0.00041 -0.00094 0.00170 0.00941 1.94034 A5 1.90727 -0.00034 0.00002 -0.00139 0.00573 1.91301 A6 1.84654 0.00002 0.00012 -0.00898 -0.01291 1.83363 A7 1.91613 0.00023 -0.00486 0.04416 0.03054 1.94667 A8 2.10411 0.00050 0.00367 -0.00344 0.00581 2.10992 A9 1.94379 -0.00033 0.00036 -0.00545 -0.00491 1.93888 A10 1.49171 0.00001 0.00067 -0.00196 -0.00066 1.49105 A11 2.01768 -0.00036 -0.00353 -0.02472 -0.02424 1.99345 A12 1.95239 0.00001 0.00244 -0.00744 -0.00646 1.94593 A13 2.14601 -0.00150 -0.00378 0.02128 0.00895 2.15496 A14 1.65271 -0.00037 -0.00135 0.00330 0.00113 1.65383 A15 2.46488 0.00191 0.00500 -0.00955 0.00176 2.46663 A16 1.87385 0.00165 0.00636 -0.01712 -0.02044 1.85341 A17 1.92376 -0.00066 -0.00162 0.01385 0.01338 1.93715 A18 1.95191 -0.00026 -0.00046 -0.00679 -0.00236 1.94955 A19 1.93100 -0.00048 -0.00144 0.00750 0.00930 1.94030 A20 1.93146 -0.00057 -0.00209 0.00761 0.00770 1.93916 A21 1.85277 0.00026 -0.00104 -0.00424 -0.00664 1.84613 A22 1.97346 -0.00011 0.00809 -0.03906 -0.03921 1.93424 A23 1.91928 0.00002 -0.00323 0.01184 0.01236 1.93164 A24 1.89850 -0.00005 -0.00077 0.01465 0.01507 1.91357 A25 1.91079 0.00020 -0.00238 0.00458 0.00639 1.91718 A26 1.89930 0.00013 -0.00040 0.01355 0.01408 1.91339 A27 1.85885 -0.00020 -0.00201 -0.00341 -0.00679 1.85206 A28 2.01503 -0.00004 0.00253 -0.01755 -0.03538 1.97965 A29 1.90702 -0.00011 -0.00152 0.01441 0.02053 1.92754 A30 1.90085 -0.00025 -0.00115 0.00263 0.00581 1.90666 A31 1.88433 0.00018 -0.00071 0.01967 0.02596 1.91028 A32 1.90324 0.00015 0.00075 -0.01172 -0.00552 1.89771 A33 1.84596 0.00008 -0.00011 -0.00663 -0.00971 1.83625 A34 1.95144 0.00011 -0.00599 0.02175 -0.01303 1.93842 A35 1.93401 -0.00039 -0.00154 0.00427 0.01242 1.94643 A36 1.90503 -0.00030 0.00068 -0.00404 0.00422 1.90925 A37 1.92816 0.00033 0.00303 -0.01287 -0.00139 1.92677 A38 1.89705 0.00022 0.00369 0.00172 0.01473 1.91178 A39 1.84457 0.00004 0.00052 -0.01280 -0.01672 1.82786 A40 2.01343 0.00015 0.00294 -0.02129 -0.04122 1.97221 A41 1.90130 -0.00037 -0.00118 0.00250 0.00614 1.90744 A42 1.90968 -0.00019 -0.00225 0.01762 0.02395 1.93363 A43 1.90351 0.00012 0.00081 -0.01224 -0.00547 1.89804 A44 1.88404 0.00015 -0.00071 0.02183 0.02916 1.91321 A45 1.84442 0.00015 0.00017 -0.00739 -0.01057 1.83385 A46 1.97913 -0.00030 0.00749 -0.04231 -0.04423 1.93490 A47 1.91011 0.00025 -0.00231 0.00638 0.00898 1.91909 A48 1.89799 0.00018 -0.00029 0.01414 0.01475 1.91274 A49 1.91804 0.00012 -0.00326 0.01247 0.01344 1.93148 A50 1.89581 -0.00001 -0.00029 0.01440 0.01553 1.91134 A51 1.85874 -0.00023 -0.00202 -0.00266 -0.00625 1.85248 A52 1.87687 0.00162 0.00620 -0.01879 -0.02357 1.85330 A53 1.93476 -0.00050 -0.00233 0.01072 0.01240 1.94716 A54 1.92432 -0.00044 -0.00069 0.00398 0.00544 1.92976 A55 1.92693 -0.00068 -0.00250 0.01742 0.01612 1.94305 A56 1.95022 -0.00034 -0.00014 -0.00746 -0.00197 1.94825 A57 1.85165 0.00027 -0.00086 -0.00503 -0.00742 1.84424 A58 2.47529 0.00093 0.00273 0.00109 0.01077 2.48606 A59 1.64684 0.00021 -0.00014 -0.00013 -0.00115 1.64569 A60 2.13917 -0.00110 -0.00229 0.01484 0.00322 2.14239 A61 2.09620 0.00056 0.00551 -0.01114 -0.00003 2.09617 A62 1.49190 0.00015 0.00083 -0.00126 0.00063 1.49254 A63 1.95815 -0.00006 0.00085 -0.00703 -0.00759 1.95056 A64 1.91448 0.00010 -0.00512 0.04397 0.02958 1.94406 A65 1.94874 -0.00034 -0.00058 -0.00146 -0.00180 1.94694 A66 2.01412 -0.00033 -0.00216 -0.02232 -0.02061 1.99351 D1 0.78164 -0.00025 0.03860 -0.34193 -0.30383 0.47781 D2 2.46757 0.00012 0.03780 -0.31775 -0.28226 2.18532 D3 -1.47582 0.00031 0.04665 -0.34011 -0.29207 -1.76789 D4 2.93919 -0.00044 0.03574 -0.33566 -0.30232 2.63687 D5 -1.65806 -0.00007 0.03494 -0.31149 -0.28074 -1.93880 D6 0.68173 0.00012 0.04379 -0.33385 -0.29055 0.39118 D7 -1.32553 -0.00013 0.03970 -0.35355 -0.31217 -1.63770 D8 0.36041 0.00024 0.03890 -0.32937 -0.29060 0.06981 D9 2.70020 0.00043 0.04775 -0.35173 -0.30041 2.39979 D10 0.01254 0.00030 -0.06400 0.50059 0.43459 0.44713 D11 2.13978 0.00043 -0.06434 0.52523 0.45904 2.59883 D12 -2.13478 0.00033 -0.06590 0.52658 0.46200 -1.67278 D13 -2.14276 0.00013 -0.06343 0.50309 0.44032 -1.70244 D14 -0.01552 0.00025 -0.06378 0.52774 0.46477 0.44925 D15 1.99311 0.00015 -0.06533 0.52909 0.46772 2.46083 D16 2.11411 0.00053 -0.06306 0.51383 0.44717 2.56128 D17 -2.04183 0.00066 -0.06340 0.53847 0.47163 -1.57020 D18 -0.03320 0.00056 -0.06496 0.53982 0.47458 0.44137 D19 -0.85560 0.00014 0.00203 -0.05666 -0.04906 -0.90466 D20 2.11554 0.00058 0.00228 0.00582 0.01361 2.12915 D21 -2.96562 -0.00042 -0.00153 -0.05768 -0.05919 -3.02481 D22 0.00551 0.00002 -0.00128 0.00480 0.00348 0.00899 D23 1.36099 -0.00040 -0.00416 -0.04575 -0.04930 1.31170 D24 -1.95106 0.00004 -0.00391 0.01674 0.01338 -1.93768 D25 -0.00769 -0.00006 0.00114 -0.00525 -0.00453 -0.01222 D26 -1.93058 -0.00035 0.00594 -0.05421 -0.03935 -1.96993 D27 2.33459 -0.00004 0.00785 -0.02870 -0.01652 2.31807 D28 1.91806 0.00027 -0.00367 0.04474 0.03173 1.94979 D29 -0.00483 -0.00001 0.00112 -0.00423 -0.00308 -0.00792 D30 -2.02285 0.00029 0.00303 0.02128 0.01974 -2.00311 D31 -2.34394 -0.00012 -0.00696 0.01638 0.00465 -2.33930 D32 2.01635 -0.00040 -0.00217 -0.03258 -0.03017 1.98618 D33 -0.00167 -0.00010 -0.00026 -0.00707 -0.00734 -0.00901 D34 0.01113 0.00015 -0.01164 0.22432 0.21099 0.22212 D35 2.11566 0.00020 -0.01043 0.23097 0.21736 2.33301 D36 -2.11076 -0.00007 -0.01303 0.23039 0.21625 -1.89451 D37 -2.85710 0.00011 -0.01019 0.11913 0.11005 -2.74705 D38 -0.75257 0.00015 -0.00898 0.12578 0.11641 -0.63616 D39 1.30420 -0.00012 -0.01158 0.12520 0.11531 1.41951 D40 -2.90289 0.00001 0.00024 -0.09399 -0.08989 -2.99278 D41 -0.00570 -0.00001 0.00132 -0.00500 -0.00363 -0.00934 D42 0.00941 -0.00017 -0.00152 -0.00328 -0.00471 0.00470 D43 2.90660 -0.00019 -0.00044 0.08572 0.08155 2.98815 D44 0.84701 -0.00039 -0.01479 -0.06134 -0.08096 0.76605 D45 2.98871 -0.00019 -0.01463 -0.07421 -0.09120 2.89751 D46 -1.26501 -0.00044 -0.01920 -0.06330 -0.08347 -1.34848 D47 -1.25293 -0.00033 -0.01593 -0.07196 -0.08988 -1.34281 D48 0.88877 -0.00012 -0.01576 -0.08483 -0.10011 0.78866 D49 2.91824 -0.00038 -0.02033 -0.07393 -0.09239 2.82585 D50 2.98166 0.00000 -0.01252 -0.07608 -0.09232 2.88934 D51 -1.15983 0.00020 -0.01236 -0.08895 -0.10256 -1.26239 D52 0.86964 -0.00005 -0.01693 -0.07805 -0.09483 0.77481 D53 -0.89183 0.00024 0.05654 -0.33295 -0.27178 -1.16361 D54 -3.03119 0.00027 0.05734 -0.35484 -0.29355 2.95844 D55 1.25423 0.00001 0.05746 -0.35139 -0.29292 0.96131 D56 -3.03824 0.00014 0.05686 -0.32435 -0.26525 2.97969 D57 1.10558 0.00016 0.05766 -0.34624 -0.28703 0.81855 D58 -0.89219 -0.00010 0.05778 -0.34278 -0.28639 -1.17858 D59 1.21974 0.00020 0.06075 -0.33038 -0.26870 0.95103 D60 -0.91963 0.00022 0.06155 -0.35227 -0.29048 -1.21011 D61 -2.91740 -0.00004 0.06167 -0.34882 -0.28984 3.07595 D62 0.00236 -0.00036 0.06717 -0.52510 -0.45550 -0.45313 D63 2.14925 -0.00038 0.06943 -0.55453 -0.48648 1.66277 D64 -2.12545 -0.00050 0.06780 -0.55239 -0.48240 -2.60785 D65 2.16172 -0.00015 0.06577 -0.52292 -0.45770 1.70402 D66 -1.97458 -0.00017 0.06803 -0.55235 -0.48869 -2.46327 D67 0.03390 -0.00029 0.06640 -0.55021 -0.48460 -0.45070 D68 -2.09711 -0.00050 0.06592 -0.53839 -0.46838 -2.56549 D69 0.04978 -0.00052 0.06818 -0.56783 -0.49937 -0.44959 D70 2.05826 -0.00065 0.06655 -0.56568 -0.49528 1.56298 D71 -2.47822 -0.00004 -0.03867 0.32624 0.29020 -2.18802 D72 -0.79647 0.00045 -0.03870 0.34736 0.30959 -0.48687 D73 1.45881 -0.00017 -0.04587 0.35184 0.30455 1.76337 D74 1.64232 0.00015 -0.03460 0.31451 0.28449 1.92681 D75 -2.95911 0.00064 -0.03462 0.33563 0.30388 -2.65523 D76 -0.70383 0.00002 -0.04180 0.34012 0.29885 -0.40498 D77 -0.37408 -0.00020 -0.03922 0.33603 0.29693 -0.07715 D78 1.30767 0.00029 -0.03924 0.35715 0.31633 1.62399 D79 -2.72024 -0.00034 -0.04641 0.36163 0.31129 -2.40895 D80 0.87930 -0.00034 -0.05991 0.35930 0.29421 1.17351 D81 3.02758 -0.00020 -0.06064 0.35048 0.28736 -2.96824 D82 -1.23164 -0.00024 -0.06443 0.35870 0.29330 -0.93834 D83 -1.26642 -0.00005 -0.06114 0.38096 0.31871 -0.94771 D84 0.88187 0.00008 -0.06187 0.37214 0.31187 1.19374 D85 2.90583 0.00004 -0.06566 0.38036 0.31780 -3.05955 D86 3.02082 -0.00037 -0.06138 0.38444 0.31864 -2.94373 D87 -1.11408 -0.00024 -0.06211 0.37562 0.31179 -0.80229 D88 0.90989 -0.00028 -0.06590 0.38384 0.31773 1.22761 D89 -0.83850 0.00038 0.01497 0.05700 0.07765 -0.76085 D90 1.26941 0.00027 0.01439 0.07283 0.08967 1.35908 D91 -2.96866 0.00003 0.01154 0.07564 0.09157 -2.87709 D92 -2.98241 0.00017 0.01516 0.06941 0.08733 -2.89508 D93 -0.87451 0.00007 0.01459 0.08524 0.09935 -0.77516 D94 1.17061 -0.00017 0.01174 0.08805 0.10125 1.27186 D95 1.27366 0.00040 0.01948 0.05751 0.07816 1.35183 D96 -2.90161 0.00029 0.01890 0.07334 0.09018 -2.81143 D97 -0.85650 0.00005 0.01605 0.07615 0.09208 -0.76442 D98 2.83033 0.00015 0.01655 -0.13700 -0.12115 2.70918 D99 -0.02091 -0.00004 0.01484 -0.24079 -0.22367 -0.24458 D100 0.71750 0.00016 0.01705 -0.14867 -0.13088 0.58662 D101 -2.13374 -0.00003 0.01534 -0.25246 -0.23340 -2.36714 D102 -1.33886 0.00046 0.01978 -0.14896 -0.13082 -1.46968 D103 2.09309 0.00028 0.01808 -0.25275 -0.23334 1.85975 D104 0.00549 0.00002 -0.00128 0.00478 0.00347 0.00896 D105 -2.09594 -0.00065 -0.00682 0.01194 -0.00057 -2.09651 D106 1.96817 -0.00001 -0.00018 -0.00612 -0.00677 1.96140 D107 2.96868 0.00034 0.00036 0.06767 0.06748 3.03616 D108 0.86724 -0.00033 -0.00518 0.07483 0.06344 0.93068 D109 -1.35183 0.00031 0.00145 0.05677 0.05725 -1.29459 Item Value Threshold Converged? Maximum Force 0.004303 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 1.291060 0.001800 NO RMS Displacement 0.248094 0.001200 NO Predicted change in Energy=-5.925914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.057421 -1.032136 -0.225936 2 6 0 -4.275722 -0.078344 -1.119102 3 6 0 -4.154199 1.306202 -0.489167 4 6 0 -5.308045 2.073813 0.017655 5 6 0 -6.494694 1.083161 0.072354 6 6 0 -6.053701 -0.266631 0.666161 7 1 0 -5.572977 -1.791994 -0.838215 8 1 0 -5.094526 2.496461 1.016367 9 1 0 -7.325074 1.501797 0.668574 10 1 0 -6.946656 -0.888835 0.870858 11 6 0 -1.924194 -1.027441 -0.208226 12 6 0 -0.926937 -0.260367 0.680147 13 6 0 -0.467345 1.068759 0.058224 14 6 0 -1.639298 2.076783 -0.016223 15 6 0 -2.806515 1.315280 -0.498319 16 6 0 -2.686840 -0.078305 -1.119096 17 1 0 -1.419164 -1.808661 -0.802805 18 1 0 -1.397876 -0.050355 1.663186 19 1 0 0.371311 1.488323 0.642345 20 1 0 -1.839551 2.539574 0.966071 21 1 0 -1.388914 2.915925 -0.697270 22 1 0 -0.071587 0.885110 -0.960958 23 1 0 -0.044389 -0.887155 0.911800 24 1 0 -2.644978 -1.584334 0.438654 25 1 0 -4.347829 -1.608236 0.414112 26 1 0 -5.591485 -0.085377 1.658527 27 1 0 -6.897057 0.927160 -0.948463 28 1 0 -5.541119 2.939797 -0.632223 29 1 0 -2.277725 -0.083754 -2.144077 30 1 0 -4.680453 -0.074568 -2.146910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522669 0.000000 3 C 2.520501 1.525960 0.000000 4 C 3.125551 2.643801 1.475620 0.000000 5 C 2.574726 2.773535 2.417224 1.546778 0.000000 6 C 1.540912 2.526623 2.723361 2.540520 1.539162 7 H 1.103661 2.167571 3.425432 3.968270 3.153604 8 H 3.741082 3.443877 2.137186 1.105282 2.202056 9 H 3.516137 3.871844 3.381282 2.195292 1.104656 10 H 2.189224 3.427933 3.803377 3.491459 2.175005 11 C 3.133280 2.694470 3.240021 4.595568 5.042107 12 C 4.298547 3.805889 3.773149 5.008133 5.759722 13 C 5.056017 4.147973 3.734823 4.944102 6.027383 14 C 4.625249 3.579337 2.672489 3.668904 4.956814 15 C 3.263607 2.118049 1.347746 2.664442 3.739280 16 C 2.706878 1.588883 2.113484 3.576944 4.155516 17 H 3.764662 3.354693 4.157061 5.556091 5.906738 18 H 4.233786 4.002988 3.751024 4.744394 5.458311 19 H 6.047954 5.210764 4.668375 5.743528 6.901527 20 H 4.953047 4.139610 2.999420 3.625862 4.958853 21 H 5.409925 4.180581 3.206450 4.071837 5.479082 22 H 5.392089 4.316017 4.131298 5.458130 6.508707 23 H 5.142563 4.762660 4.864573 6.105154 6.796562 24 H 2.562515 2.711815 3.390251 4.544360 4.697874 25 H 1.115828 2.167145 3.057344 3.825791 3.459689 26 H 2.175494 3.073516 2.935110 2.726702 2.167305 27 H 2.783011 2.812748 2.806759 2.184756 1.108287 28 H 4.021851 3.308693 2.147707 1.107516 2.202914 29 H 3.507906 2.245573 2.862143 4.302444 4.904803 30 H 2.179263 1.104632 2.220717 3.113640 3.091431 6 7 8 9 10 6 C 0.000000 7 H 2.195672 0.000000 8 H 2.945733 4.696727 0.000000 9 H 2.178011 4.023595 2.466913 0.000000 10 H 1.107433 2.371418 3.861578 2.428835 0.000000 11 C 4.289081 3.780879 4.895765 6.027879 5.138945 12 C 5.126787 5.122206 5.008188 6.636378 6.055441 13 C 5.775831 5.920725 4.936311 6.898441 6.817185 14 C 5.044224 5.578256 3.630561 5.755659 6.144091 15 C 3.795086 4.174206 2.987383 4.670525 4.886056 16 C 3.815543 3.368295 4.121477 5.215909 4.771050 17 H 5.100456 4.153997 5.945734 6.928482 5.848111 18 H 4.766292 5.169312 4.535401 6.207262 5.667433 19 H 6.660421 6.948892 5.570602 7.696441 7.697775 20 H 5.071863 5.996365 3.255649 5.590746 6.151876 21 H 5.809290 6.300060 4.104152 6.253262 6.915470 22 H 6.305530 6.119415 5.633487 7.459808 7.332735 23 H 6.046257 5.869120 6.079776 7.666461 6.902389 24 H 3.661624 3.201046 4.794468 5.610737 4.378922 25 H 2.184819 1.761556 4.215306 4.312893 2.734970 26 H 1.109634 3.024336 2.706516 2.550384 1.761379 27 H 2.177934 3.026407 3.093927 1.768676 2.571036 28 H 3.497102 4.736380 1.764608 2.634845 4.346632 29 H 4.710508 3.934723 4.957851 5.991721 5.615774 30 H 3.136251 2.336415 4.097313 4.172038 3.860782 11 12 13 14 15 11 C 0.000000 12 C 1.540172 0.000000 13 C 2.566605 1.537722 0.000000 14 C 3.123178 2.540602 1.547620 0.000000 15 C 2.520116 2.721076 2.417070 1.474686 0.000000 16 C 1.520583 2.523426 2.761882 2.637817 1.530282 17 H 1.104031 2.199693 3.150695 3.970371 3.431685 18 H 2.175751 1.110069 2.166611 2.720921 2.919130 19 H 3.510254 2.178255 1.104796 2.196029 3.380774 20 H 3.756292 2.958764 2.206905 1.104164 2.139708 21 H 4.009467 3.492783 2.198200 1.109359 2.147380 22 H 2.767058 2.176457 1.108640 2.184107 2.806939 23 H 2.192671 1.106986 2.175566 3.491403 3.803748 24 H 1.117190 2.182401 3.453363 3.823884 3.051520 25 H 2.568780 3.686465 4.727696 4.593549 3.428574 26 H 4.221525 4.769261 5.490884 4.806195 3.790763 27 H 5.394236 6.301184 6.509583 5.462119 4.133498 28 H 5.385248 5.766632 5.451668 4.043323 3.183559 29 H 2.182441 3.135612 3.075044 3.098915 2.223834 30 H 3.501918 4.702729 4.890818 4.291476 2.856777 16 17 18 19 20 16 C 0.000000 17 H 2.168219 0.000000 18 H 3.066480 3.028730 0.000000 19 H 3.861254 4.020493 2.557277 0.000000 20 H 3.452406 4.713045 2.718230 2.469379 0.000000 21 H 3.290587 4.725862 3.790864 2.632680 1.763921 22 H 2.791544 3.016186 3.085492 1.769351 3.094573 23 H 3.429479 2.383076 1.759757 2.426584 3.868853 24 H 2.167132 1.759023 2.325475 4.310535 4.234796 25 H 2.729524 3.177756 3.562218 5.648986 4.878569 26 H 4.018980 5.141607 4.193758 6.250127 4.631077 27 H 4.331975 6.124806 6.165812 7.461551 5.643021 28 H 4.182451 6.290268 5.601462 6.219978 4.051707 29 H 1.103627 2.347646 3.907749 4.153669 4.092294 30 H 2.242970 3.930611 5.029188 5.978536 4.959346 21 22 23 24 25 21 H 0.000000 22 H 2.434972 0.000000 23 H 4.342842 2.578544 0.000000 24 H 4.808363 3.831372 2.733677 0.000000 25 H 5.518911 5.137492 4.391725 1.703195 0.000000 26 H 5.676196 6.186502 5.654266 3.523757 2.326875 27 H 5.861564 6.825611 7.328805 5.129510 3.844920 28 H 4.152784 5.851973 6.873399 5.477424 4.816987 29 H 3.446928 2.684308 3.869319 3.009504 3.626804 30 H 4.677472 4.854803 5.613297 3.620455 3.003600 26 27 28 29 30 26 H 0.000000 27 H 3.086446 0.000000 28 H 3.794964 2.447301 0.000000 29 H 5.043888 4.877466 4.698650 0.000000 30 H 3.912985 2.711654 3.481583 2.402748 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577526 -1.518475 0.037413 2 6 0 0.792366 -0.594106 0.958057 3 6 0 0.668765 0.808779 0.370530 4 6 0 1.821695 1.593999 -0.110755 5 6 0 3.010602 0.608035 -0.193804 6 6 0 2.573486 -0.723925 -0.829282 7 1 0 2.093812 -2.295579 0.627012 8 1 0 1.608778 2.046510 -1.096427 9 1 0 3.840971 1.046480 -0.775626 10 1 0 3.468119 -1.337661 -1.051469 11 6 0 -1.555673 -1.519978 0.014849 12 6 0 -2.553252 -0.728259 -0.851262 13 6 0 -3.016716 0.580249 -0.189752 14 6 0 -1.847097 1.588044 -0.082665 15 6 0 -0.678949 0.814675 0.377801 16 6 0 -0.796511 -0.597483 0.955514 17 1 0 -2.059895 -2.320087 0.584472 18 1 0 -2.081271 -0.487291 -1.826671 19 1 0 -3.855396 1.015664 -0.762118 20 1 0 -1.646357 2.081067 -1.050038 21 1 0 -2.100367 2.405442 0.623305 22 1 0 -3.413629 0.364689 0.822709 23 1 0 -3.434065 -1.349572 -1.103370 24 1 0 -0.832677 -2.055291 -0.647593 25 1 0 0.870182 -2.076270 -0.621072 26 1 0 2.112393 -0.513424 -1.816384 27 1 0 3.411743 0.421776 0.822411 28 1 0 2.051871 2.440217 0.565652 29 1 0 -1.207182 -0.635133 1.979195 30 1 0 1.195513 -0.620872 1.986146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8297492 0.6998366 0.5853233 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 419.8822309166 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004407 0.000435 -0.001196 Ang= -0.53 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) = 0.125533162969E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 0.001872811 -0.002875861 0.000792348 2 6 0.002951018 -0.004009385 -0.003132914 3 6 0.006786567 0.010988088 0.000701699 4 6 -0.000332945 -0.004192608 -0.002916544 5 6 -0.002165915 0.001925645 0.001599723 6 6 -0.003067319 -0.001408219 0.002768832 7 1 -0.001423203 0.000801461 -0.000103650 8 1 0.000042406 -0.000126593 0.001168586 9 1 0.000994533 0.000678791 0.000021585 10 1 0.001299193 -0.000278385 -0.001633496 11 6 -0.001452083 -0.004634046 0.001887943 12 6 0.002978136 -0.001367206 0.003029530 13 6 0.002649336 0.002825253 0.001835781 14 6 0.000584658 -0.002874859 -0.003754172 15 6 -0.006206788 0.006561084 -0.000000693 16 6 -0.004638315 -0.003345682 -0.002992244 17 1 0.001748670 0.001290352 -0.000060786 18 1 -0.000343381 -0.000186674 -0.000924247 19 1 -0.001091833 0.000668422 -0.000018041 20 1 -0.000007365 -0.000450348 0.001536701 21 1 -0.000329875 -0.000914177 0.000160419 22 1 -0.000109575 0.000490504 0.000923384 23 1 -0.001273921 -0.000525468 -0.001948578 24 1 0.001397790 0.000946755 -0.000267928 25 1 -0.001324351 0.000793946 0.000090882 26 1 0.000342273 -0.000088289 -0.000842750 27 1 0.000300772 0.000406832 0.000799993 28 1 -0.000261134 -0.000735972 -0.000256132 29 1 0.000096791 -0.000320227 0.000736335 30 1 -0.000016952 -0.000043133 0.000798434 ------------------------------------------------------------------- Cartesian Forces: Max 0.010988088 RMS 0.002400328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005992504 RMS 0.001056381 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.16D-03 DEPred=-5.93D-04 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.78D+00 DXNew= 5.0454D+00 8.3442D+00 Trust test= 1.95D+00 RLast= 2.78D+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 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00279 0.01191 0.01382 0.01596 Eigenvalues --- 0.02137 0.02165 0.02411 0.03230 0.03438 Eigenvalues --- 0.03766 0.03902 0.04116 0.04966 0.05263 Eigenvalues --- 0.05506 0.05663 0.05756 0.05861 0.06122 Eigenvalues --- 0.06133 0.06281 0.06559 0.06666 0.06704 Eigenvalues --- 0.06976 0.07132 0.07265 0.07912 0.08113 Eigenvalues --- 0.08213 0.08973 0.08995 0.09041 0.09055 Eigenvalues --- 0.09196 0.09258 0.09325 0.09382 0.09539 Eigenvalues --- 0.09771 0.09815 0.10538 0.12253 0.12574 Eigenvalues --- 0.12633 0.13002 0.18476 0.18912 0.19108 Eigenvalues --- 0.19805 0.21552 0.22824 0.32404 0.33406 Eigenvalues --- 0.34993 0.36842 0.37172 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37273 0.37306 Eigenvalues --- 0.37375 0.37643 0.39611 0.41223 0.41946 Eigenvalues --- 0.42446 0.43466 0.45130 0.45392 0.46365 Eigenvalues --- 0.46455 0.46583 0.50859 0.81324 RFO step: Lambda=-1.31389411D-03 EMin= 4.89945363D-04 Quartic linear search produced a step of -0.23208. Iteration 1 RMS(Cart)= 0.03951811 RMS(Int)= 0.00145393 Iteration 2 RMS(Cart)= 0.00112145 RMS(Int)= 0.00117104 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00117104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87743 0.00294 0.00080 0.00089 0.00256 2.87999 R2 2.91190 0.00123 0.00095 0.00174 0.00336 2.91526 R3 2.08562 0.00017 -0.00110 0.00288 0.00178 2.08740 R4 2.10861 -0.00120 -0.00066 -0.00370 -0.00436 2.10425 R5 2.88365 0.00599 0.00105 0.00722 0.00819 2.89183 R6 3.00255 -0.00122 -0.00126 -0.00123 -0.00198 3.00058 R7 2.08745 -0.00074 -0.00026 -0.00023 -0.00049 2.08696 R8 2.78852 -0.00086 -0.00115 -0.00201 -0.00374 2.78478 R9 2.54687 -0.00479 -0.00141 -0.00476 -0.00669 2.54018 R10 2.92299 -0.00034 -0.00187 0.00067 -0.00187 2.92111 R11 2.08868 0.00102 0.00110 0.00293 0.00403 2.09271 R12 2.09290 -0.00037 0.00035 -0.00163 -0.00128 2.09163 R13 2.90859 0.00139 0.00067 0.00216 0.00252 2.91112 R14 2.08750 -0.00048 -0.00083 0.00104 0.00021 2.08770 R15 2.09436 -0.00090 0.00114 -0.00265 -0.00151 2.09285 R16 2.09274 -0.00119 0.00053 -0.00189 -0.00137 2.09138 R17 2.09690 -0.00063 -0.00128 -0.00019 -0.00148 2.09543 R18 2.91050 0.00164 0.00084 0.00259 0.00413 2.91464 R19 2.87348 0.00436 0.00117 0.00335 0.00540 2.87889 R20 2.08632 -0.00008 -0.00119 0.00227 0.00108 2.08739 R21 2.11118 -0.00153 -0.00088 -0.00432 -0.00520 2.10598 R22 2.90587 0.00209 0.00119 0.00312 0.00404 2.90992 R23 2.09773 -0.00071 -0.00139 -0.00029 -0.00168 2.09605 R24 2.09190 -0.00113 0.00070 -0.00195 -0.00125 2.09065 R25 2.92458 -0.00033 -0.00197 0.00060 -0.00208 2.92250 R26 2.08776 -0.00058 -0.00091 0.00086 -0.00006 2.08770 R27 2.09503 -0.00097 0.00119 -0.00287 -0.00169 2.09334 R28 2.78675 -0.00034 -0.00108 -0.00114 -0.00286 2.78390 R29 2.08657 0.00118 0.00132 0.00298 0.00429 2.09086 R30 2.09638 -0.00086 0.00005 -0.00244 -0.00239 2.09399 R31 2.89181 0.00498 0.00083 0.00473 0.00558 2.89739 R32 2.08555 -0.00065 -0.00030 -0.00022 -0.00052 2.08504 A1 1.93942 0.00050 0.00272 0.00526 0.01418 1.95360 A2 1.92374 0.00007 0.00074 -0.00275 -0.00395 1.91979 A3 1.91071 0.00048 -0.00302 0.00799 0.00313 1.91383 A4 1.94034 -0.00072 -0.00218 -0.01050 -0.01461 1.92573 A5 1.91301 -0.00087 -0.00133 -0.00156 -0.00479 1.90821 A6 1.83363 0.00054 0.00300 0.00160 0.00554 1.83918 A7 1.94667 0.00004 -0.00709 0.00759 0.00263 1.94930 A8 2.10992 0.00103 -0.00135 0.00600 0.00333 2.11326 A9 1.93888 -0.00077 0.00114 -0.00369 -0.00255 1.93633 A10 1.49105 -0.00042 0.00015 -0.00018 -0.00017 1.49088 A11 1.99345 0.00009 0.00562 -0.00767 -0.00306 1.99039 A12 1.94593 0.00017 0.00150 -0.00166 0.00019 1.94612 A13 2.15496 -0.00240 -0.00208 -0.00021 -0.00055 2.15441 A14 1.65383 0.00002 -0.00026 -0.00082 -0.00091 1.65292 A15 2.46663 0.00233 -0.00041 0.00003 -0.00192 2.46472 A16 1.85341 0.00293 0.00474 0.01596 0.02280 1.87621 A17 1.93715 -0.00103 -0.00311 -0.00376 -0.00719 1.92996 A18 1.94955 -0.00064 0.00055 -0.00309 -0.00351 1.94604 A19 1.94030 -0.00121 -0.00216 -0.00650 -0.00929 1.93102 A20 1.93916 -0.00101 -0.00179 -0.00351 -0.00586 1.93330 A21 1.84613 0.00083 0.00154 0.00030 0.00210 1.84823 A22 1.93424 0.00032 0.00910 0.00989 0.02053 1.95477 A23 1.93164 -0.00022 -0.00287 -0.00653 -0.01025 1.92139 A24 1.91357 -0.00072 -0.00350 -0.00239 -0.00603 1.90754 A25 1.91718 0.00053 -0.00148 -0.00040 -0.00259 1.91459 A26 1.91339 -0.00011 -0.00327 0.00075 -0.00272 1.91067 A27 1.85206 0.00020 0.00158 -0.00185 -0.00004 1.85202 A28 1.97965 -0.00007 0.00821 0.00758 0.02031 1.99996 A29 1.92754 -0.00037 -0.00476 -0.00675 -0.01332 1.91422 A30 1.90666 -0.00074 -0.00135 -0.00563 -0.00788 1.89878 A31 1.91028 0.00046 -0.00602 0.00312 -0.00426 1.90602 A32 1.89771 0.00027 0.00128 -0.00120 -0.00124 1.89648 A33 1.83625 0.00051 0.00225 0.00253 0.00541 1.84166 A34 1.93842 0.00017 0.00302 0.00450 0.01426 1.95268 A35 1.94643 -0.00066 -0.00288 -0.01149 -0.01649 1.92994 A36 1.90925 -0.00078 -0.00098 -0.00070 -0.00372 1.90553 A37 1.92677 0.00018 0.00032 -0.00268 -0.00448 1.92229 A38 1.91178 0.00051 -0.00342 0.00784 0.00241 1.91419 A39 1.82786 0.00062 0.00388 0.00273 0.00766 1.83552 A40 1.97221 0.00049 0.00957 0.00955 0.02421 1.99642 A41 1.90744 -0.00111 -0.00143 -0.00721 -0.00967 1.89777 A42 1.93363 -0.00056 -0.00556 -0.00768 -0.01526 1.91837 A43 1.89804 0.00016 0.00127 -0.00143 -0.00158 1.89646 A44 1.91321 0.00035 -0.00677 0.00318 -0.00515 1.90806 A45 1.83385 0.00068 0.00245 0.00311 0.00626 1.84012 A46 1.93490 0.00011 0.01027 0.00833 0.02036 1.95526 A47 1.91909 0.00062 -0.00208 0.00024 -0.00271 1.91638 A48 1.91274 -0.00006 -0.00342 0.00104 -0.00257 1.91017 A49 1.93148 0.00000 -0.00312 -0.00541 -0.00947 1.92201 A50 1.91134 -0.00079 -0.00360 -0.00244 -0.00624 1.90510 A51 1.85248 0.00011 0.00145 -0.00222 -0.00049 1.85199 A52 1.85330 0.00293 0.00547 0.01546 0.02329 1.87659 A53 1.94716 -0.00127 -0.00288 -0.00787 -0.01150 1.93565 A54 1.92976 -0.00081 -0.00126 -0.00091 -0.00275 1.92700 A55 1.94305 -0.00114 -0.00374 -0.00465 -0.00870 1.93435 A56 1.94825 -0.00073 0.00046 -0.00347 -0.00417 1.94408 A57 1.84424 0.00088 0.00172 0.00086 0.00288 1.84712 A58 2.48606 0.00065 -0.00250 -0.00469 -0.00878 2.47728 A59 1.64569 0.00092 0.00027 0.00172 0.00218 1.64787 A60 2.14239 -0.00164 -0.00075 0.00248 0.00364 2.14603 A61 2.09617 0.00147 0.00001 0.00773 0.00636 2.10253 A62 1.49254 -0.00052 -0.00015 -0.00070 -0.00107 1.49147 A63 1.95056 0.00020 0.00176 -0.00125 0.00088 1.95144 A64 1.94406 -0.00003 -0.00687 0.00652 0.00192 1.94598 A65 1.94694 -0.00105 0.00042 -0.00603 -0.00562 1.94131 A66 1.99351 0.00012 0.00478 -0.00497 -0.00120 1.99231 D1 0.47781 -0.00036 0.07051 -0.04743 0.02310 0.50091 D2 2.18532 -0.00037 0.06551 -0.03978 0.02624 2.21156 D3 -1.76789 0.00011 0.06778 -0.04024 0.02717 -1.74072 D4 2.63687 -0.00088 0.07016 -0.05915 0.01146 2.64834 D5 -1.93880 -0.00089 0.06515 -0.05150 0.01460 -1.92420 D6 0.39118 -0.00041 0.06743 -0.05196 0.01553 0.40671 D7 -1.63770 0.00008 0.07245 -0.05420 0.01770 -1.62000 D8 0.06981 0.00007 0.06744 -0.04655 0.02084 0.09066 D9 2.39979 0.00055 0.06972 -0.04701 0.02177 2.42157 D10 0.44713 -0.00025 -0.10086 0.03409 -0.06667 0.38046 D11 2.59883 0.00002 -0.10654 0.03857 -0.06776 2.53106 D12 -1.67278 -0.00001 -0.10722 0.03458 -0.07308 -1.74586 D13 -1.70244 -0.00018 -0.10219 0.04137 -0.06116 -1.76361 D14 0.44925 0.00009 -0.10786 0.04586 -0.06226 0.38699 D15 2.46083 0.00006 -0.10855 0.04187 -0.06757 2.39326 D16 2.56128 0.00011 -0.10378 0.04647 -0.05669 2.50459 D17 -1.57020 0.00037 -0.10945 0.05096 -0.05778 -1.62799 D18 0.44137 0.00034 -0.11014 0.04697 -0.06310 0.37828 D19 -0.90466 0.00114 0.01139 0.01316 0.02320 -0.88146 D20 2.12915 0.00101 -0.00316 0.00624 0.00184 2.13099 D21 -3.02481 0.00019 0.01374 0.00560 0.01925 -3.00556 D22 0.00899 0.00006 -0.00081 -0.00132 -0.00210 0.00689 D23 1.31170 0.00019 0.01144 0.00822 0.01940 1.33110 D24 -1.93768 0.00006 -0.00310 0.00130 -0.00196 -1.93964 D25 -0.01222 -0.00009 0.00105 -0.00023 0.00092 -0.01130 D26 -1.96993 0.00003 0.00913 -0.00859 -0.00165 -1.97158 D27 2.31807 0.00009 0.00383 -0.00282 -0.00001 2.31806 D28 1.94979 -0.00014 -0.00736 0.00954 0.00446 1.95425 D29 -0.00792 -0.00002 0.00072 0.00119 0.00188 -0.00604 D30 -2.00311 0.00004 -0.00458 0.00695 0.00353 -1.99958 D31 -2.33930 -0.00019 -0.00108 0.00105 0.00110 -2.33819 D32 1.98618 -0.00007 0.00700 -0.00731 -0.00147 1.98471 D33 -0.00901 -0.00001 0.00170 -0.00154 0.00017 -0.00884 D34 0.22212 -0.00007 -0.04897 0.03993 -0.00873 0.21339 D35 2.33301 -0.00029 -0.05044 0.03983 -0.00998 2.32303 D36 -1.89451 -0.00033 -0.05019 0.03577 -0.01423 -1.90874 D37 -2.74705 0.00065 -0.02554 0.05108 0.02523 -2.72183 D38 -0.63616 0.00043 -0.02702 0.05098 0.02398 -0.61218 D39 1.41951 0.00039 -0.02676 0.04692 0.01973 1.43923 D40 -2.99278 0.00070 0.02086 0.00500 0.02504 -2.96774 D41 -0.00934 -0.00004 0.00084 0.00139 0.00220 -0.00713 D42 0.00470 -0.00013 0.00109 -0.00430 -0.00328 0.00142 D43 2.98815 -0.00087 -0.01893 -0.00792 -0.02612 2.96203 D44 0.76605 -0.00076 0.01879 -0.05632 -0.03667 0.72938 D45 2.89751 -0.00002 0.02116 -0.05454 -0.03303 2.86448 D46 -1.34848 -0.00035 0.01937 -0.06208 -0.04258 -1.39107 D47 -1.34281 -0.00065 0.02086 -0.05802 -0.03679 -1.37960 D48 0.78866 0.00009 0.02323 -0.05624 -0.03315 0.75550 D49 2.82585 -0.00024 0.02144 -0.06378 -0.04271 2.78314 D50 2.88934 -0.00028 0.02143 -0.05202 -0.02989 2.85945 D51 -1.26239 0.00046 0.02380 -0.05024 -0.02625 -1.28863 D52 0.77481 0.00013 0.02201 -0.05778 -0.03580 0.73900 D53 -1.16361 0.00112 0.06307 0.02388 0.08592 -1.07769 D54 2.95844 0.00132 0.06813 0.02489 0.09206 3.05049 D55 0.96131 0.00032 0.06798 0.02088 0.08857 1.04988 D56 2.97969 0.00083 0.06156 0.02576 0.08683 3.06652 D57 0.81855 0.00102 0.06661 0.02677 0.09297 0.91152 D58 -1.17858 0.00003 0.06647 0.02276 0.08948 -1.08909 D59 0.95103 0.00035 0.06236 0.02779 0.08992 1.04095 D60 -1.21011 0.00055 0.06741 0.02879 0.09606 -1.11405 D61 3.07595 -0.00045 0.06727 0.02478 0.09258 -3.11466 D62 -0.45313 0.00030 0.10571 -0.03524 0.07033 -0.38281 D63 1.66277 0.00004 0.11290 -0.03580 0.07756 1.74032 D64 -2.60785 -0.00010 0.11196 -0.04060 0.07110 -2.53675 D65 1.70402 0.00017 0.10622 -0.04375 0.06285 1.76687 D66 -2.46327 -0.00008 0.11341 -0.04431 0.07008 -2.39319 D67 -0.45070 -0.00022 0.11247 -0.04911 0.06362 -0.38708 D68 -2.56549 0.00007 0.10870 -0.04746 0.06056 -2.50493 D69 -0.44959 -0.00019 0.11589 -0.04802 0.06778 -0.38180 D70 1.56298 -0.00033 0.11495 -0.05282 0.06133 1.62431 D71 -2.18802 0.00067 -0.06735 0.04204 -0.02586 -2.21388 D72 -0.48687 0.00069 -0.07185 0.04896 -0.02296 -0.50983 D73 1.76337 -0.00003 -0.07068 0.04265 -0.02761 1.73576 D74 1.92681 0.00127 -0.06602 0.05555 -0.01150 1.91531 D75 -2.65523 0.00129 -0.07053 0.06246 -0.00860 -2.66382 D76 -0.40498 0.00057 -0.06936 0.05615 -0.01325 -0.41824 D77 -0.07715 0.00014 -0.06891 0.04926 -0.01959 -0.09674 D78 1.62399 0.00016 -0.07341 0.05617 -0.01669 1.60730 D79 -2.40895 -0.00056 -0.07224 0.04987 -0.02135 -2.43030 D80 1.17351 -0.00151 -0.06828 -0.02404 -0.09121 1.08230 D81 -2.96824 -0.00102 -0.06669 -0.02509 -0.09127 -3.05951 D82 -0.93834 -0.00056 -0.06807 -0.02704 -0.09490 -1.03324 D83 -0.94771 -0.00054 -0.07397 -0.02017 -0.09384 -1.04155 D84 1.19374 -0.00005 -0.07238 -0.02122 -0.09391 1.09983 D85 -3.05955 0.00041 -0.07376 -0.02317 -0.09754 3.12610 D86 -2.94373 -0.00163 -0.07395 -0.02478 -0.09767 -3.04140 D87 -0.80229 -0.00113 -0.07236 -0.02584 -0.09774 -0.90002 D88 1.22761 -0.00067 -0.07374 -0.02778 -0.10137 1.12624 D89 -0.76085 0.00093 -0.01802 0.05727 0.03821 -0.72264 D90 1.35908 0.00068 -0.02081 0.05691 0.03564 1.39472 D91 -2.87709 0.00046 -0.02125 0.05247 0.03036 -2.84673 D92 -2.89508 0.00007 -0.02027 0.05497 0.03427 -2.86082 D93 -0.77516 -0.00018 -0.02306 0.05461 0.03170 -0.74346 D94 1.27186 -0.00039 -0.02350 0.05017 0.02642 1.29828 D95 1.35183 0.00041 -0.01814 0.06231 0.04400 1.39582 D96 -2.81143 0.00016 -0.02093 0.06195 0.04143 -2.77000 D97 -0.76442 -0.00006 -0.02137 0.05751 0.03615 -0.72827 D98 2.70918 -0.00035 0.02812 -0.04471 -0.01632 2.69285 D99 -0.24458 0.00032 0.05191 -0.04012 0.01139 -0.23319 D100 0.58662 -0.00001 0.03037 -0.04225 -0.01195 0.57467 D101 -2.36714 0.00066 0.05417 -0.03766 0.01577 -2.35137 D102 -1.46968 0.00009 0.03036 -0.03803 -0.00725 -1.47692 D103 1.85975 0.00076 0.05415 -0.03344 0.02047 1.88022 D104 0.00896 0.00006 -0.00080 -0.00130 -0.00209 0.00687 D105 -2.09651 -0.00131 0.00013 -0.01031 -0.00881 -2.10533 D106 1.96140 0.00006 0.00157 -0.00348 -0.00171 1.95969 D107 3.03616 -0.00025 -0.01566 -0.00479 -0.02034 3.01582 D108 0.93068 -0.00163 -0.01472 -0.01380 -0.02706 0.90362 D109 -1.29459 -0.00026 -0.01329 -0.00697 -0.01996 -1.31455 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.185588 0.001800 NO RMS Displacement 0.039404 0.001200 NO Predicted change in Energy=-9.605386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.063950 -1.031995 -0.214010 2 6 0 -4.276516 -0.093201 -1.120245 3 6 0 -4.152684 1.306333 -0.513809 4 6 0 -5.301352 2.073193 0.000106 5 6 0 -6.502823 1.104981 0.092237 6 6 0 -6.093002 -0.272012 0.648180 7 1 0 -5.567642 -1.806799 -0.819088 8 1 0 -5.069192 2.502872 0.994009 9 1 0 -7.294585 1.542085 0.726713 10 1 0 -6.998207 -0.894280 0.783053 11 6 0 -1.916910 -1.030582 -0.199026 12 6 0 -0.884616 -0.270304 0.658423 13 6 0 -0.458492 1.092121 0.081022 14 6 0 -1.648581 2.073713 -0.028018 15 6 0 -2.808508 1.311332 -0.521565 16 6 0 -2.688680 -0.094856 -1.120799 17 1 0 -1.423211 -1.823470 -0.788715 18 1 0 -1.310817 -0.109480 1.669742 19 1 0 0.339709 1.530514 0.706476 20 1 0 -1.870022 2.536159 0.952444 21 1 0 -1.397083 2.911936 -0.707723 22 1 0 -0.015743 0.944661 -0.923634 23 1 0 0.012470 -0.898887 0.813591 24 1 0 -2.627254 -1.565981 0.472340 25 1 0 -4.363233 -1.585857 0.450942 26 1 0 -5.673919 -0.133506 1.665401 27 1 0 -6.949310 0.979118 -0.913416 28 1 0 -5.539940 2.933664 -0.653931 29 1 0 -2.279142 -0.115670 -2.145120 30 1 0 -4.681721 -0.104150 -2.147538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524024 0.000000 3 C 2.527461 1.530292 0.000000 4 C 3.121602 2.645513 1.473643 0.000000 5 C 2.594380 2.803960 2.435361 1.545786 0.000000 6 C 1.542690 2.541441 2.757939 2.558651 1.540498 7 H 1.104602 2.166592 3.433204 3.974459 3.191166 8 H 3.735588 3.440639 2.131950 1.107414 2.196039 9 H 3.533635 3.897968 3.386151 2.187009 1.104766 10 H 2.180469 3.416412 3.823813 3.506881 2.172482 11 C 3.147076 2.700938 3.249453 4.596469 5.067155 12 C 4.336836 3.834059 3.813159 5.043106 5.811731 13 C 5.080272 4.174367 3.747902 4.941897 6.044355 14 C 4.620039 3.576942 2.663718 3.652879 4.951420 15 C 3.266923 2.118060 1.344207 2.658354 3.750639 16 C 2.709687 1.587837 2.115437 3.575321 4.178367 17 H 3.769841 3.353370 4.161882 5.553936 5.929111 18 H 4.299484 4.071814 3.853392 4.845216 5.560608 19 H 6.050890 5.223303 4.660574 5.710957 6.883211 20 H 4.928845 4.123201 2.978744 3.591005 4.924537 21 H 5.407796 4.182362 3.195137 4.055592 5.474815 22 H 5.467644 4.389761 4.172894 5.483115 6.568097 23 H 5.181094 4.773286 4.896274 6.142616 6.854552 24 H 2.587219 2.724972 3.398472 4.540638 4.722133 25 H 1.113521 2.168910 3.056115 3.804204 3.456461 26 H 2.170606 3.116759 3.022623 2.789540 2.166974 27 H 2.843998 2.887295 2.843919 2.178827 1.107489 28 H 4.018276 3.312944 2.142970 1.106841 2.197269 29 H 3.510555 2.245078 2.862416 4.304286 4.933075 30 H 2.178423 1.104374 2.222254 3.120439 3.129697 6 7 8 9 10 6 C 0.000000 7 H 2.187338 0.000000 8 H 2.977879 4.702024 0.000000 9 H 2.177365 4.072696 2.438633 0.000000 10 H 1.106708 2.333679 3.912319 2.454972 0.000000 11 C 4.328156 3.783494 4.883187 6.032827 5.177126 12 C 5.208397 5.145346 5.031282 6.661616 6.146614 13 C 5.824967 5.942840 4.907374 6.881247 6.870699 14 C 5.070754 5.571643 3.595733 5.720979 6.171330 15 C 3.829253 4.174216 2.971098 4.662224 4.911245 16 C 3.840584 3.363064 4.109433 5.225633 4.778677 17 H 5.126269 4.144576 5.931991 6.935165 5.866381 18 H 4.892781 5.214952 4.626703 6.278730 5.809348 19 H 6.680738 6.954264 5.503123 7.634329 7.728550 20 H 5.080548 5.972604 3.199614 5.519513 6.172106 21 H 5.833323 6.298605 4.067876 6.222108 6.934138 22 H 6.394058 6.197181 5.625187 7.487464 7.419521 23 H 6.139799 5.884522 6.117827 7.704476 7.010745 24 H 3.703604 3.220506 4.773967 5.613266 4.433164 25 H 2.181099 1.764197 4.184615 4.295683 2.744387 26 H 1.108853 2.997314 2.786924 2.513026 1.763818 27 H 2.176504 3.111147 3.081386 1.768098 2.527848 28 H 3.503959 4.743420 1.767170 2.630865 4.341039 29 H 4.729958 3.928423 4.949270 6.012508 5.608030 30 H 3.136229 2.334234 4.100734 4.218823 3.818216 11 12 13 14 15 11 C 0.000000 12 C 1.542359 0.000000 13 C 2.590614 1.539862 0.000000 14 C 3.120560 2.559152 1.546521 0.000000 15 C 2.526567 2.755958 2.435928 1.473175 0.000000 16 C 1.523442 2.539893 2.797682 2.641717 1.533234 17 H 1.104601 2.190118 3.191833 3.977121 3.437645 18 H 2.169810 1.109180 2.166642 2.786182 3.010584 19 H 3.531498 2.178124 1.104765 2.188114 3.386354 20 H 3.748296 2.988931 2.199327 1.106435 2.133931 21 H 4.009045 3.500804 2.194265 1.108092 2.142127 22 H 2.835680 2.175772 1.107748 2.177854 2.845285 23 H 2.182945 1.106326 2.173149 3.507671 3.824347 24 H 1.114438 2.179494 3.452849 3.802043 3.049529 25 H 2.591386 3.724849 4.749254 4.581614 3.428796 26 H 4.289050 4.895931 5.586868 4.893141 3.883420 27 H 5.465738 6.388446 6.567526 5.484505 4.172548 28 H 5.389669 5.801700 5.454590 4.034099 3.179654 29 H 2.180724 3.135039 3.119173 3.110166 2.225421 30 H 3.507015 4.724302 4.922724 4.293646 2.855925 16 17 18 19 20 16 C 0.000000 17 H 2.167901 0.000000 18 H 3.112208 2.999067 0.000000 19 H 3.892544 4.073413 2.518273 0.000000 20 H 3.448300 4.715680 2.797613 2.440232 0.000000 21 H 3.298431 4.736170 3.845613 2.631489 1.766645 22 H 2.874728 3.108331 3.084483 1.768285 3.080728 23 H 3.418266 2.341670 1.762739 2.453680 3.919515 24 H 2.169348 1.762464 2.299603 4.294877 4.198982 25 H 2.738171 3.199521 3.603110 5.647541 4.843410 26 H 4.083633 5.191067 4.363170 6.312861 4.701601 27 H 4.398795 6.197404 6.296853 7.487181 5.630718 28 H 4.185640 6.292531 5.704881 6.195950 4.025760 29 H 1.103354 2.342869 3.935844 4.207126 4.098107 30 H 2.241985 3.926875 5.092608 6.002690 4.948411 21 22 23 24 25 21 H 0.000000 22 H 2.413481 0.000000 23 H 4.338618 2.533262 0.000000 24 H 4.791409 3.882275 2.744014 0.000000 25 H 5.510961 5.214754 4.444122 1.736224 0.000000 26 H 5.761749 6.315101 5.800553 3.571770 2.302636 27 H 5.882629 6.933661 7.414570 5.203654 3.889520 28 H 4.143263 5.877553 6.904443 5.477136 4.799110 29 H 3.465622 2.781961 3.823466 3.012587 3.639289 30 H 4.686010 4.936527 5.606722 3.636144 3.008154 26 27 28 29 30 26 H 0.000000 27 H 3.084615 0.000000 28 H 3.847698 2.423615 0.000000 29 H 5.103421 4.952386 4.706898 0.000000 30 H 3.940028 2.799730 3.492237 2.402608 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582639 -1.518555 0.026496 2 6 0 0.792905 -0.606033 0.957234 3 6 0 0.668018 0.809501 0.389380 4 6 0 1.816327 1.591642 -0.101808 5 6 0 3.019146 0.627829 -0.219044 6 6 0 2.611763 -0.733856 -0.813173 7 1 0 2.086587 -2.309087 0.610656 8 1 0 1.584823 2.048215 -1.083802 9 1 0 3.811118 1.083211 -0.840265 10 1 0 3.517926 -1.351049 -0.963985 11 6 0 -1.564380 -1.520652 0.007630 12 6 0 -2.596605 -0.738356 -0.829864 13 6 0 -3.025173 0.607135 -0.215729 14 6 0 -1.836473 1.586837 -0.078239 15 6 0 -0.676171 0.812610 0.395592 16 6 0 -0.794927 -0.609681 0.955761 17 1 0 -2.057779 -2.330079 0.574664 18 1 0 -2.169384 -0.549236 -1.835844 19 1 0 -3.823174 1.061576 -0.829881 20 1 0 -1.614436 2.076360 -1.045329 21 1 0 -2.089869 2.405726 0.623957 22 1 0 -3.468951 0.431536 0.783936 23 1 0 -3.492698 -1.363548 -1.003388 24 1 0 -0.852537 -2.036489 -0.677325 25 1 0 0.883438 -2.054785 -0.654316 26 1 0 2.193737 -0.567936 -1.826720 27 1 0 3.464574 0.474899 0.783322 28 1 0 2.053019 2.434088 0.575952 29 1 0 -1.205680 -0.659182 1.978610 30 1 0 1.196878 -0.644740 1.984342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8215274 0.6929714 0.5791071 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 418.9093270834 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 -0.000171 0.000382 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) = 0.115423908085E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 0.000903856 -0.001059516 -0.000796124 2 6 0.001566607 -0.002336738 -0.001381782 3 6 0.001502187 0.005681012 0.000883546 4 6 -0.000192173 -0.003032148 -0.000672293 5 6 -0.000617817 0.000106796 -0.000247480 6 6 -0.001014011 0.000442733 0.002322260 7 1 -0.000504658 0.000449329 -0.000283786 8 1 0.000122048 0.000024576 0.000591113 9 1 0.000537544 0.000166610 0.000149513 10 1 0.000559270 0.000041318 -0.000846761 11 6 -0.000637572 -0.001815992 -0.000293656 12 6 0.000869699 0.000600692 0.002518840 13 6 0.000634385 0.000443829 -0.000267995 14 6 0.000355395 -0.002203244 -0.001257445 15 6 -0.000917275 0.002838164 0.000469754 16 6 -0.002481593 -0.002163210 -0.000678341 17 1 0.000738926 0.000761493 -0.000344499 18 1 -0.000142856 0.000409699 -0.000488069 19 1 -0.000665870 0.000145888 0.000181647 20 1 -0.000124897 -0.000180675 0.000904537 21 1 0.000050178 -0.000183136 -0.000108390 22 1 -0.000180642 -0.000162409 0.000351235 23 1 -0.000532575 -0.000103069 -0.001098202 24 1 0.000624457 0.000636765 -0.000286973 25 1 -0.000565592 0.000532171 -0.000013083 26 1 0.000214720 0.000406854 -0.000463353 27 1 0.000305321 -0.000143506 0.000246151 28 1 -0.000393443 -0.000077349 -0.000391110 29 1 0.000045301 -0.000174630 0.000596757 30 1 -0.000058920 -0.000052304 0.000703990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681012 RMS 0.001123919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791036 RMS 0.000449118 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 Update second derivatives using D2CorX and points 22 23 DE= -1.01D-03 DEPred=-9.61D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 5.0454D+00 1.5806D+00 Trust test= 1.05D+00 RLast= 5.27D-01 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00318 0.01113 0.01348 0.01606 Eigenvalues --- 0.02122 0.02164 0.02375 0.03201 0.03393 Eigenvalues --- 0.03744 0.03854 0.04072 0.04908 0.05163 Eigenvalues --- 0.05435 0.05582 0.05787 0.05837 0.06107 Eigenvalues --- 0.06114 0.06206 0.06288 0.06541 0.06645 Eigenvalues --- 0.06954 0.07077 0.07209 0.07900 0.08204 Eigenvalues --- 0.08280 0.08960 0.09138 0.09155 0.09164 Eigenvalues --- 0.09281 0.09414 0.09457 0.09509 0.09548 Eigenvalues --- 0.09820 0.09928 0.10627 0.12339 0.12691 Eigenvalues --- 0.12742 0.13034 0.18225 0.18996 0.19268 Eigenvalues --- 0.19467 0.21598 0.22985 0.31867 0.33304 Eigenvalues --- 0.34299 0.36451 0.37043 0.37211 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37236 0.37277 Eigenvalues --- 0.37397 0.37668 0.38515 0.41146 0.41340 Eigenvalues --- 0.42079 0.42772 0.45254 0.45511 0.46256 Eigenvalues --- 0.46455 0.46552 0.51258 0.81298 RFO step: Lambda=-4.77085377D-04 EMin= 5.56753170D-04 Quartic linear search produced a step of 0.18363. Iteration 1 RMS(Cart)= 0.04866882 RMS(Int)= 0.00108223 Iteration 2 RMS(Cart)= 0.00144252 RMS(Int)= 0.00020935 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00020935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87999 -0.00001 0.00047 -0.00036 0.00000 2.87999 R2 2.91526 0.00067 0.00062 0.00131 0.00187 2.91713 R3 2.08740 0.00007 0.00033 0.00208 0.00241 2.08980 R4 2.10425 -0.00063 -0.00080 -0.00283 -0.00363 2.10062 R5 2.89183 0.00279 0.00150 0.00679 0.00828 2.90011 R6 3.00058 -0.00133 -0.00036 -0.00643 -0.00684 2.99374 R7 2.08696 -0.00063 -0.00009 -0.00151 -0.00160 2.08536 R8 2.78478 -0.00101 -0.00069 -0.00199 -0.00263 2.78215 R9 2.54018 -0.00104 -0.00123 -0.00054 -0.00172 2.53847 R10 2.92111 -0.00073 -0.00034 -0.00042 -0.00068 2.92043 R11 2.09271 0.00057 0.00074 0.00211 0.00285 2.09556 R12 2.09163 0.00026 -0.00023 -0.00008 -0.00032 2.09131 R13 2.91112 -0.00057 0.00046 -0.00186 -0.00135 2.90977 R14 2.08770 -0.00023 0.00004 0.00029 0.00032 2.08803 R15 2.09285 -0.00033 -0.00028 -0.00198 -0.00226 2.09059 R16 2.09138 -0.00058 -0.00025 -0.00209 -0.00234 2.08904 R17 2.09543 -0.00029 -0.00027 0.00017 -0.00010 2.09533 R18 2.91464 0.00077 0.00076 0.00180 0.00248 2.91712 R19 2.87889 0.00047 0.00099 0.00113 0.00199 2.88088 R20 2.08739 -0.00003 0.00020 0.00158 0.00178 2.08917 R21 2.10598 -0.00088 -0.00095 -0.00359 -0.00454 2.10144 R22 2.90992 -0.00043 0.00074 -0.00152 -0.00072 2.90920 R23 2.09605 -0.00033 -0.00031 0.00013 -0.00018 2.09587 R24 2.09065 -0.00053 -0.00023 -0.00211 -0.00234 2.08832 R25 2.92250 -0.00085 -0.00038 -0.00079 -0.00108 2.92142 R26 2.08770 -0.00032 -0.00001 -0.00002 -0.00003 2.08768 R27 2.09334 -0.00037 -0.00031 -0.00215 -0.00246 2.09088 R28 2.78390 -0.00083 -0.00052 -0.00151 -0.00197 2.78193 R29 2.09086 0.00075 0.00079 0.00247 0.00325 2.09411 R30 2.09399 -0.00006 -0.00044 -0.00099 -0.00143 2.09256 R31 2.89739 0.00209 0.00102 0.00453 0.00554 2.90294 R32 2.08504 -0.00053 -0.00009 -0.00133 -0.00142 2.08361 A1 1.95360 0.00028 0.00260 0.00002 0.00160 1.95520 A2 1.91979 0.00001 -0.00072 -0.00146 -0.00189 1.91790 A3 1.91383 -0.00002 0.00057 0.00495 0.00586 1.91969 A4 1.92573 -0.00029 -0.00268 -0.00394 -0.00632 1.91941 A5 1.90821 -0.00031 -0.00088 -0.00217 -0.00277 1.90544 A6 1.83918 0.00032 0.00102 0.00281 0.00366 1.84283 A7 1.94930 -0.00014 0.00048 0.00687 0.00696 1.95626 A8 2.11326 0.00016 0.00061 0.00200 0.00288 2.11614 A9 1.93633 -0.00020 -0.00047 -0.00267 -0.00315 1.93318 A10 1.49088 0.00013 -0.00003 0.00140 0.00138 1.49226 A11 1.99039 0.00005 -0.00056 -0.00748 -0.00786 1.98252 A12 1.94612 0.00007 0.00003 0.00024 0.00019 1.94631 A13 2.15441 -0.00130 -0.00010 -0.00344 -0.00393 2.15048 A14 1.65292 -0.00041 -0.00017 -0.00231 -0.00250 1.65043 A15 2.46472 0.00168 -0.00035 0.00485 0.00478 2.46950 A16 1.87621 0.00129 0.00419 0.00664 0.01030 1.88651 A17 1.92996 -0.00034 -0.00132 -0.00134 -0.00254 1.92742 A18 1.94604 -0.00034 -0.00064 -0.00098 -0.00138 1.94466 A19 1.93102 -0.00059 -0.00171 -0.00313 -0.00469 1.92632 A20 1.93330 -0.00047 -0.00108 -0.00259 -0.00353 1.92977 A21 1.84823 0.00039 0.00039 0.00111 0.00139 1.84962 A22 1.95477 0.00001 0.00377 -0.00444 -0.00111 1.95367 A23 1.92139 -0.00022 -0.00188 -0.00303 -0.00474 1.91665 A24 1.90754 0.00002 -0.00111 0.00317 0.00214 1.90968 A25 1.91459 0.00008 -0.00048 0.00120 0.00093 1.91552 A26 1.91067 -0.00006 -0.00050 0.00185 0.00141 1.91208 A27 1.85202 0.00019 -0.00001 0.00163 0.00154 1.85356 A28 1.99996 -0.00035 0.00373 -0.00701 -0.00407 1.99589 A29 1.91422 -0.00022 -0.00245 -0.00316 -0.00532 1.90890 A30 1.89878 0.00013 -0.00145 0.00217 0.00090 1.89968 A31 1.90602 0.00009 -0.00078 0.00388 0.00335 1.90937 A32 1.89648 0.00009 -0.00023 0.00008 0.00007 1.89655 A33 1.84166 0.00030 0.00099 0.00506 0.00593 1.84759 A34 1.95268 0.00016 0.00262 -0.00028 0.00121 1.95389 A35 1.92994 -0.00026 -0.00303 -0.00506 -0.00775 1.92218 A36 1.90553 -0.00027 -0.00068 -0.00118 -0.00154 1.90398 A37 1.92229 0.00003 -0.00082 -0.00209 -0.00259 1.91970 A38 1.91419 -0.00004 0.00044 0.00474 0.00552 1.91971 A39 1.83552 0.00039 0.00141 0.00423 0.00546 1.84098 A40 1.99642 -0.00013 0.00444 -0.00571 -0.00210 1.99432 A41 1.89777 0.00003 -0.00178 0.00161 0.00000 1.89778 A42 1.91837 -0.00032 -0.00280 -0.00439 -0.00688 1.91149 A43 1.89646 0.00003 -0.00029 -0.00016 -0.00021 1.89624 A44 1.90806 0.00005 -0.00095 0.00379 0.00312 1.91117 A45 1.84012 0.00039 0.00115 0.00585 0.00686 1.84698 A46 1.95526 -0.00004 0.00374 -0.00571 -0.00241 1.95285 A47 1.91638 0.00006 -0.00050 0.00116 0.00085 1.91723 A48 1.91017 -0.00006 -0.00047 0.00204 0.00164 1.91181 A49 1.92201 -0.00013 -0.00174 -0.00235 -0.00390 1.91811 A50 1.90510 0.00001 -0.00114 0.00375 0.00267 1.90777 A51 1.85199 0.00017 -0.00009 0.00156 0.00140 1.85339 A52 1.87659 0.00119 0.00428 0.00584 0.00956 1.88615 A53 1.93565 -0.00060 -0.00211 -0.00456 -0.00650 1.92915 A54 1.92700 -0.00033 -0.00051 0.00011 -0.00026 1.92675 A55 1.93435 -0.00036 -0.00160 -0.00223 -0.00369 1.93066 A56 1.94408 -0.00036 -0.00077 -0.00114 -0.00169 1.94239 A57 1.84712 0.00041 0.00053 0.00171 0.00214 1.84926 A58 2.47728 0.00066 -0.00161 0.00012 -0.00116 2.47611 A59 1.64787 0.00017 0.00040 -0.00003 0.00036 1.64822 A60 2.14603 -0.00086 0.00067 -0.00033 -0.00006 2.14597 A61 2.10253 0.00044 0.00117 0.00484 0.00625 2.10878 A62 1.49147 0.00011 -0.00020 0.00097 0.00078 1.49225 A63 1.95144 0.00004 0.00016 -0.00003 0.00009 1.95153 A64 1.94598 -0.00016 0.00035 0.00629 0.00623 1.95221 A65 1.94131 -0.00034 -0.00103 -0.00504 -0.00609 1.93522 A66 1.99231 0.00001 -0.00022 -0.00586 -0.00589 1.98642 D1 0.50091 -0.00015 0.00424 -0.06507 -0.06082 0.44009 D2 2.21156 0.00001 0.00482 -0.05776 -0.05299 2.15857 D3 -1.74072 0.00006 0.00499 -0.05837 -0.05328 -1.79400 D4 2.64834 -0.00031 0.00210 -0.07116 -0.06915 2.57918 D5 -1.92420 -0.00016 0.00268 -0.06385 -0.06132 -1.98552 D6 0.40671 -0.00010 0.00285 -0.06446 -0.06162 0.34510 D7 -1.62000 0.00006 0.00325 -0.06575 -0.06245 -1.68245 D8 0.09066 0.00022 0.00383 -0.05845 -0.05462 0.03604 D9 2.42157 0.00027 0.00400 -0.05906 -0.05491 2.36665 D10 0.38046 0.00028 -0.01224 0.07769 0.06536 0.44581 D11 2.53106 -0.00002 -0.01244 0.07523 0.06270 2.59377 D12 -1.74586 0.00029 -0.01342 0.08075 0.06738 -1.67848 D13 -1.76361 0.00028 -0.01123 0.08239 0.07119 -1.69242 D14 0.38699 -0.00002 -0.01143 0.07993 0.06853 0.45553 D15 2.39326 0.00029 -0.01241 0.08545 0.07321 2.46646 D16 2.50459 0.00023 -0.01041 0.08247 0.07191 2.57651 D17 -1.62799 -0.00006 -0.01061 0.08001 0.06926 -1.55873 D18 0.37828 0.00025 -0.01159 0.08553 0.07393 0.45221 D19 -0.88146 0.00019 0.00426 0.00675 0.01126 -0.87020 D20 2.13099 0.00026 0.00034 0.00212 0.00274 2.13373 D21 -3.00556 -0.00002 0.00354 0.00295 0.00645 -2.99911 D22 0.00689 0.00005 -0.00039 -0.00168 -0.00207 0.00482 D23 1.33110 -0.00016 0.00356 0.00274 0.00633 1.33743 D24 -1.93964 -0.00009 -0.00036 -0.00189 -0.00219 -1.94183 D25 -0.01130 -0.00004 0.00017 0.00089 0.00105 -0.01025 D26 -1.97158 0.00001 -0.00030 -0.00781 -0.00775 -1.97933 D27 2.31806 -0.00005 0.00000 -0.00187 -0.00170 2.31636 D28 1.95425 -0.00009 0.00082 0.01018 0.01062 1.96486 D29 -0.00604 -0.00004 0.00035 0.00148 0.00182 -0.00422 D30 -1.99958 -0.00010 0.00065 0.00742 0.00787 -1.99171 D31 -2.33819 0.00002 0.00020 0.00269 0.00270 -2.33549 D32 1.98471 0.00007 -0.00027 -0.00602 -0.00609 1.97862 D33 -0.00884 0.00001 0.00003 -0.00007 -0.00005 -0.00888 D34 0.21339 0.00013 -0.00160 0.03859 0.03696 0.25035 D35 2.32303 0.00002 -0.00183 0.03813 0.03616 2.35920 D36 -1.90874 0.00007 -0.00261 0.03805 0.03541 -1.87333 D37 -2.72183 0.00047 0.00463 0.04737 0.05210 -2.66973 D38 -0.61218 0.00035 0.00440 0.04691 0.05130 -0.56089 D39 1.43923 0.00041 0.00362 0.04682 0.05054 1.48977 D40 -2.96774 0.00031 0.00460 0.00368 0.00841 -2.95934 D41 -0.00713 -0.00004 0.00040 0.00176 0.00216 -0.00497 D42 0.00142 -0.00011 -0.00060 -0.00398 -0.00462 -0.00320 D43 2.96203 -0.00046 -0.00480 -0.00590 -0.01087 2.95116 D44 0.72938 0.00000 -0.00673 -0.02867 -0.03560 0.69378 D45 2.86448 -0.00005 -0.00607 -0.03234 -0.03852 2.82596 D46 -1.39107 0.00006 -0.00782 -0.03026 -0.03813 -1.42919 D47 -1.37960 -0.00004 -0.00676 -0.02934 -0.03615 -1.41574 D48 0.75550 -0.00009 -0.00609 -0.03301 -0.03906 0.71644 D49 2.78314 0.00003 -0.00784 -0.03094 -0.03867 2.74447 D50 2.85945 0.00013 -0.00549 -0.02718 -0.03282 2.82663 D51 -1.28863 0.00008 -0.00482 -0.03084 -0.03574 -1.32437 D52 0.73900 0.00020 -0.00657 -0.02877 -0.03535 0.70366 D53 -1.07769 -0.00014 0.01578 -0.03097 -0.01504 -1.09273 D54 3.05049 0.00032 0.01690 -0.02478 -0.00773 3.04276 D55 1.04988 -0.00013 0.01626 -0.03288 -0.01660 1.03328 D56 3.06652 0.00007 0.01594 -0.02492 -0.00890 3.05763 D57 0.91152 0.00054 0.01707 -0.01873 -0.00159 0.90993 D58 -1.08909 0.00008 0.01643 -0.02684 -0.01045 -1.09955 D59 1.04095 -0.00016 0.01651 -0.02862 -0.01210 1.02886 D60 -1.11405 0.00030 0.01764 -0.02243 -0.00479 -1.11884 D61 -3.11466 -0.00015 0.01700 -0.03054 -0.01365 -3.12831 D62 -0.38281 -0.00028 0.01291 -0.08086 -0.06788 -0.45068 D63 1.74032 -0.00031 0.01424 -0.08375 -0.06957 1.67075 D64 -2.53675 0.00000 0.01306 -0.07824 -0.06511 -2.60187 D65 1.76687 -0.00032 0.01154 -0.08743 -0.07593 1.69093 D66 -2.39319 -0.00035 0.01287 -0.09032 -0.07763 -2.47082 D67 -0.38708 -0.00004 0.01168 -0.08481 -0.07317 -0.46025 D68 -2.50493 -0.00015 0.01112 -0.08584 -0.07458 -2.57952 D69 -0.38180 -0.00018 0.01245 -0.08873 -0.07628 -0.45808 D70 1.62431 0.00013 0.01126 -0.08323 -0.07182 1.55249 D71 -2.21388 0.00016 -0.00475 0.06192 0.05721 -2.15666 D72 -0.50983 0.00040 -0.00422 0.06951 0.06529 -0.44454 D73 1.73576 0.00002 -0.00507 0.06262 0.05744 1.79320 D74 1.91531 0.00036 -0.00211 0.07015 0.06819 1.98350 D75 -2.66382 0.00060 -0.00158 0.07773 0.07626 -2.58756 D76 -0.41824 0.00021 -0.00243 0.07084 0.06841 -0.34982 D77 -0.09674 -0.00011 -0.00360 0.06350 0.05988 -0.03686 D78 1.60730 0.00014 -0.00307 0.07109 0.06796 1.67526 D79 -2.43030 -0.00025 -0.00392 0.06420 0.06011 -2.37018 D80 1.08230 -0.00002 -0.01675 0.03169 0.01476 1.09706 D81 -3.05951 -0.00017 -0.01676 0.02559 0.00873 -3.05078 D82 -1.03324 0.00004 -0.01743 0.02931 0.01185 -1.02139 D83 -1.04155 0.00001 -0.01723 0.03360 0.01633 -1.02522 D84 1.09983 -0.00013 -0.01724 0.02750 0.01030 1.11013 D85 3.12610 0.00007 -0.01791 0.03122 0.01342 3.13951 D86 -3.04140 -0.00049 -0.01794 0.02473 0.00663 -3.03477 D87 -0.90002 -0.00064 -0.01795 0.01863 0.00060 -0.89942 D88 1.12624 -0.00043 -0.01861 0.02234 0.00372 1.12996 D89 -0.72264 0.00004 0.00702 0.02950 0.03672 -0.68592 D90 1.39472 -0.00001 0.00654 0.02776 0.03435 1.42907 D91 -2.84673 -0.00007 0.00558 0.02714 0.03287 -2.81386 D92 -2.86082 0.00008 0.00629 0.03365 0.04005 -2.82076 D93 -0.74346 0.00004 0.00582 0.03190 0.03768 -0.70578 D94 1.29828 -0.00003 0.00485 0.03128 0.03620 1.33448 D95 1.39582 -0.00006 0.00808 0.03092 0.03904 1.43487 D96 -2.77000 -0.00011 0.00761 0.02917 0.03667 -2.73333 D97 -0.72827 -0.00017 0.00664 0.02856 0.03519 -0.69308 D98 2.69285 -0.00026 -0.00300 -0.04046 -0.04355 2.64930 D99 -0.23319 0.00003 0.00209 -0.03821 -0.03609 -0.26928 D100 0.57467 -0.00006 -0.00219 -0.03725 -0.03942 0.53525 D101 -2.35137 0.00023 0.00290 -0.03500 -0.03196 -2.38333 D102 -1.47692 -0.00011 -0.00133 -0.03723 -0.03867 -1.51560 D103 1.88022 0.00018 0.00376 -0.03499 -0.03121 1.84901 D104 0.00687 0.00005 -0.00038 -0.00167 -0.00206 0.00482 D105 -2.10533 -0.00045 -0.00162 -0.00822 -0.01010 -2.11543 D106 1.95969 0.00014 -0.00031 -0.00181 -0.00216 1.95753 D107 3.01582 -0.00002 -0.00373 -0.00302 -0.00681 3.00901 D108 0.90362 -0.00051 -0.00497 -0.00956 -0.01485 0.88877 D109 -1.31455 0.00008 -0.00367 -0.00316 -0.00692 -1.32146 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.213635 0.001800 NO RMS Displacement 0.048558 0.001200 NO Predicted change in Energy=-3.379298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.067491 -1.033146 -0.238416 2 6 0 -4.275762 -0.093591 -1.140110 3 6 0 -4.151835 1.313573 -0.540312 4 6 0 -5.301986 2.075008 -0.025639 5 6 0 -6.490681 1.100199 0.132769 6 6 0 -6.043746 -0.267781 0.680327 7 1 0 -5.622975 -1.765434 -0.853357 8 1 0 -5.052654 2.541313 0.949091 9 1 0 -7.249783 1.541073 0.803797 10 1 0 -6.933652 -0.894671 0.873051 11 6 0 -1.911576 -1.035007 -0.227292 12 6 0 -0.933631 -0.267613 0.687942 13 6 0 -0.470198 1.087632 0.123542 14 6 0 -1.648683 2.073003 -0.050175 15 6 0 -2.808552 1.314601 -0.546868 16 6 0 -2.691548 -0.096963 -1.141518 17 1 0 -1.362192 -1.780715 -0.830886 18 1 0 -1.423868 -0.094777 1.667670 19 1 0 0.294208 1.529016 0.787875 20 1 0 -1.888224 2.566090 0.912892 21 1 0 -1.371578 2.886786 -0.748145 22 1 0 0.023625 0.931902 -0.854266 23 1 0 -0.052373 -0.900006 0.899343 24 1 0 -2.614269 -1.622853 0.403008 25 1 0 -4.372806 -1.634468 0.387264 26 1 0 -5.561504 -0.114711 1.666961 27 1 0 -6.986750 0.962935 -0.846496 28 1 0 -5.570290 2.908589 -0.702308 29 1 0 -2.282775 -0.116251 -2.165364 30 1 0 -4.681413 -0.102082 -2.166338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524025 0.000000 3 C 2.537056 1.534674 0.000000 4 C 3.124242 2.645374 1.472250 0.000000 5 C 2.591217 2.819791 2.443106 1.545426 0.000000 6 C 1.543679 2.543639 2.751357 2.556806 1.539785 7 H 1.105876 2.166165 3.426738 3.941719 3.152334 8 H 3.766583 3.451237 2.130056 1.108920 2.193425 9 H 3.532027 3.910972 3.384623 2.183338 1.104937 10 H 2.176486 3.429129 3.822622 3.505563 2.173418 11 C 3.155935 2.703493 3.260762 4.605187 5.065269 12 C 4.304994 3.813384 3.790197 5.007954 5.749777 13 C 5.075807 4.180242 3.747826 4.933897 6.020503 14 C 4.622969 3.575420 2.661341 3.653386 4.942141 15 C 3.272593 2.118406 1.343299 2.658405 3.750460 16 C 2.708714 1.584217 2.117427 3.574497 4.182154 17 H 3.826110 3.380961 4.176261 5.571086 5.960678 18 H 4.217783 4.002115 3.781591 4.755530 5.427383 19 H 6.030403 5.218678 4.645190 5.681312 6.829917 20 H 4.938395 4.121777 2.967243 3.574321 4.892855 21 H 5.411605 4.179781 3.201254 4.077881 5.493007 22 H 5.491825 4.429229 4.204605 5.509578 6.590807 23 H 5.144281 4.758853 4.876281 6.104485 6.785297 24 H 2.603359 2.735035 3.446238 4.591486 4.744956 25 H 1.111598 2.171771 3.098414 3.846307 3.468222 26 H 2.172103 3.087592 2.983155 2.779768 2.166361 27 H 2.835076 2.924365 2.872880 2.179207 1.106294 28 H 4.000659 3.298568 2.140639 1.106673 2.194253 29 H 3.508343 2.241352 2.859821 4.300661 4.946478 30 H 2.175505 1.103526 2.220021 3.115674 3.163040 6 7 8 9 10 6 C 0.000000 7 H 2.184536 0.000000 8 H 2.990904 4.703419 0.000000 9 H 2.177550 4.040502 2.418464 0.000000 10 H 1.105471 2.335934 3.917898 2.457150 0.000000 11 C 4.299679 3.834053 4.903092 6.016294 5.143121 12 C 5.110121 5.158393 4.992456 6.571039 6.035538 13 C 5.762950 5.970379 4.877870 6.828699 6.802024 14 C 5.032840 5.583341 3.578388 5.690742 6.131096 15 C 3.804789 4.183483 2.962888 4.647593 4.890144 16 C 3.819100 3.385276 4.111686 5.219666 4.763430 17 H 5.146812 4.260869 5.955480 6.954868 5.893185 18 H 4.727373 5.174860 4.542402 6.112575 5.623964 19 H 6.588604 6.968507 5.444232 7.544018 7.623875 20 H 5.035203 5.985824 3.164734 5.459751 6.118398 21 H 5.815581 6.303063 4.068204 6.226779 6.918408 22 H 6.372378 6.257772 5.622357 7.484833 7.397547 23 H 6.028617 5.903603 6.070252 7.600704 6.881331 24 H 3.697897 3.263602 4.856357 5.626638 4.405481 25 H 2.178476 1.766130 4.267902 4.305178 2.709469 26 H 1.108799 3.013415 2.797986 2.517332 1.766755 27 H 2.176029 3.050234 3.075083 1.768304 2.531869 28 H 3.496450 4.676759 1.769168 2.638020 4.336508 29 H 4.718668 3.949443 4.943147 6.019453 5.609685 30 H 3.160207 2.318879 4.102591 4.256547 3.865057 11 12 13 14 15 11 C 0.000000 12 C 1.543672 0.000000 13 C 2.589644 1.539483 0.000000 14 C 3.124134 2.556287 1.545950 0.000000 15 C 2.535223 2.746541 2.443125 1.472132 0.000000 16 C 1.524497 2.542896 2.817453 2.643360 1.536168 17 H 1.105544 2.186316 3.151825 3.942427 3.428353 18 H 2.170893 1.109086 2.166081 2.775032 2.967806 19 H 3.531326 2.178405 1.104751 2.184737 3.384469 20 H 3.777362 2.998620 2.195383 1.108156 2.131695 21 H 3.992913 3.493477 2.193007 1.107336 2.139433 22 H 2.829635 2.175680 1.106446 2.178368 2.874400 23 H 2.178111 1.105091 2.174201 3.505506 3.820017 24 H 1.112033 2.177706 3.467257 3.846698 3.093323 25 H 2.606662 3.713034 4.765472 4.621422 3.466482 26 H 4.213919 4.732765 5.454279 4.800501 3.810868 27 H 5.489315 6.364668 6.589535 5.510112 4.203664 28 H 5.400350 5.789617 5.478033 4.062324 3.192516 29 H 2.176700 3.159819 3.158142 3.109491 2.223356 30 H 3.507456 4.713829 4.938958 4.290290 2.852593 16 17 18 19 20 16 C 0.000000 17 H 2.167648 0.000000 18 H 3.081972 3.014792 0.000000 19 H 3.909105 4.039600 2.522404 0.000000 20 H 3.458002 4.712980 2.804555 2.419537 0.000000 21 H 3.286309 4.668244 3.837788 2.641541 1.768845 22 H 2.917746 3.046199 3.083742 1.768159 3.073854 23 H 3.431507 2.342001 1.766272 2.456153 3.922289 24 H 2.172527 1.764967 2.313318 4.306000 4.281864 25 H 2.743669 3.251011 3.564593 5.652357 4.908575 26 H 4.015533 5.162269 4.137684 6.145241 4.609587 27 H 4.433867 6.258075 6.195599 7.483579 5.626767 28 H 4.184901 6.301919 5.641792 6.206142 4.035317 29 H 1.102601 2.323520 3.928146 4.250807 4.101985 30 H 2.238268 3.952021 5.031031 6.012043 4.939909 21 22 23 24 25 21 H 0.000000 22 H 2.404043 0.000000 23 H 4.335240 2.537087 0.000000 24 H 4.817290 3.881494 2.707797 0.000000 25 H 5.544210 5.239872 4.412233 1.758646 0.000000 26 H 5.691854 6.216562 5.617512 3.543764 2.315230 27 H 5.936416 7.010448 7.389458 5.231267 3.886048 28 H 4.199019 5.934835 6.893336 5.522115 4.822914 29 H 3.443403 2.852557 3.870581 2.996043 3.631683 30 H 4.679703 4.992799 5.609197 3.631442 2.994049 26 27 28 29 30 26 H 0.000000 27 H 3.083847 0.000000 28 H 3.841074 2.410958 0.000000 29 H 5.043489 5.003143 4.700845 0.000000 30 H 3.933052 2.861962 3.463758 2.398680 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585194 -1.521470 0.045666 2 6 0 0.791783 -0.609065 0.973388 3 6 0 0.667693 0.814907 0.414704 4 6 0 1.817984 1.591704 -0.076149 5 6 0 3.007484 0.622634 -0.261442 6 6 0 2.562075 -0.729072 -0.849183 7 1 0 2.140396 -2.271038 0.639685 8 1 0 1.569535 2.086071 -1.037179 9 1 0 3.767118 1.083330 -0.918405 10 1 0 3.452608 -1.349549 -1.059004 11 6 0 -1.570704 -1.524886 0.030624 12 6 0 -2.548027 -0.731726 -0.863054 13 6 0 -3.012996 0.606218 -0.259965 14 6 0 -1.835344 1.586809 -0.056160 15 6 0 -0.675598 0.814944 0.419640 16 6 0 -0.792428 -0.613421 0.972755 17 1 0 -2.120345 -2.288196 0.611554 18 1 0 -2.056716 -0.530117 -1.836727 19 1 0 -3.776877 1.066320 -0.912089 20 1 0 -1.594951 2.107897 -1.004152 21 1 0 -2.113806 2.379739 0.664890 22 1 0 -3.507901 0.421762 0.712283 23 1 0 -3.428629 -1.358213 -1.093876 24 1 0 -0.866879 -2.093693 -0.615679 25 1 0 0.891645 -2.104715 -0.598124 26 1 0 2.080928 -0.547599 -1.831527 27 1 0 3.502457 0.457183 0.714014 28 1 0 2.084944 2.405369 0.624855 29 1 0 -1.202426 -0.662784 1.995103 30 1 0 1.196200 -0.647220 1.999430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7970224 0.6981245 0.5849101 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 419.0880951154 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001007 -0.000021 0.000250 Ang= -0.12 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) = 0.111334753686E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000124537 -0.000457703 -0.000584901 2 6 0.000644818 -0.000618807 -0.000594675 3 6 0.000260303 0.001849439 0.000405559 4 6 0.000015385 -0.001278441 0.000483881 5 6 -0.000198202 -0.000034547 -0.000074536 6 6 -0.000013730 0.000290586 0.001518269 7 1 0.000062055 0.000577363 -0.000044317 8 1 0.000071303 0.000067516 0.000045747 9 1 0.000282907 -0.000045047 0.000040294 10 1 -0.000048113 0.000006103 -0.000341471 11 6 0.000189731 -0.000577578 -0.000454996 12 6 -0.000188183 0.000325534 0.001687259 13 6 0.000071304 0.000056066 -0.000258752 14 6 0.000075363 -0.000909735 0.000149267 15 6 0.000106925 0.000589989 0.000046174 16 6 -0.000994294 -0.000876589 0.000335296 17 1 0.000120480 0.000719143 -0.000149944 18 1 0.000046349 0.000221993 -0.000410932 19 1 -0.000390163 -0.000028350 0.000118042 20 1 -0.000103935 -0.000036012 0.000272922 21 1 0.000186944 0.000202708 -0.000257616 22 1 -0.000084813 -0.000287977 -0.000123259 23 1 0.000114057 -0.000086596 -0.000503524 24 1 -0.000045216 0.000322687 -0.000149849 25 1 0.000078896 0.000263746 -0.000006157 26 1 0.000077529 0.000214114 -0.000441412 27 1 0.000188756 -0.000248638 -0.000193993 28 1 -0.000312652 0.000226490 -0.000427483 29 1 0.000089573 -0.000198934 -0.000107505 30 1 -0.000178841 -0.000248524 0.000022611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849439 RMS 0.000466407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832550 RMS 0.000191711 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 22 23 24 DE= -4.09D-04 DEPred=-3.38D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 5.0454D+00 1.3716D+00 Trust test= 1.21D+00 RLast= 4.57D-01 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 --- 0.00049 0.00325 0.01017 0.01329 0.01609 Eigenvalues --- 0.02161 0.02221 0.02370 0.03151 0.03437 Eigenvalues --- 0.03732 0.03807 0.04086 0.04746 0.05186 Eigenvalues --- 0.05444 0.05551 0.05667 0.05823 0.06009 Eigenvalues --- 0.06117 0.06123 0.06277 0.06531 0.06652 Eigenvalues --- 0.06953 0.07068 0.07187 0.07941 0.08220 Eigenvalues --- 0.08260 0.09113 0.09131 0.09159 0.09179 Eigenvalues --- 0.09281 0.09462 0.09479 0.09499 0.09641 Eigenvalues --- 0.09793 0.09921 0.10591 0.12360 0.12689 Eigenvalues --- 0.12722 0.13060 0.17713 0.18749 0.19285 Eigenvalues --- 0.19561 0.21689 0.23030 0.31773 0.33563 Eigenvalues --- 0.34542 0.36069 0.36945 0.37205 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37244 0.37358 Eigenvalues --- 0.37431 0.37716 0.38444 0.41164 0.41432 Eigenvalues --- 0.42105 0.42773 0.45252 0.45388 0.46316 Eigenvalues --- 0.46454 0.46592 0.51623 0.81289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-2.98743952D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90050 -0.90050 Iteration 1 RMS(Cart)= 0.09197828 RMS(Int)= 0.00382899 Iteration 2 RMS(Cart)= 0.00511244 RMS(Int)= 0.00073643 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00073638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87999 -0.00039 0.00000 -0.00016 -0.00067 2.87931 R2 2.91713 0.00022 0.00168 -0.00117 0.00025 2.91738 R3 2.08980 -0.00039 0.00217 -0.00115 0.00101 2.09082 R4 2.10062 -0.00010 -0.00327 0.00158 -0.00169 2.09892 R5 2.90011 0.00083 0.00746 -0.00136 0.00608 2.90619 R6 2.99374 -0.00066 -0.00616 0.00165 -0.00468 2.98906 R7 2.08536 0.00005 -0.00144 0.00082 -0.00062 2.08474 R8 2.78215 -0.00034 -0.00237 0.00112 -0.00114 2.78101 R9 2.53847 -0.00015 -0.00155 0.00109 -0.00029 2.53817 R10 2.92043 -0.00026 -0.00061 0.00201 0.00171 2.92214 R11 2.09556 0.00008 0.00256 -0.00118 0.00139 2.09694 R12 2.09131 0.00051 -0.00029 0.00174 0.00145 2.09276 R13 2.90977 -0.00039 -0.00121 0.00017 -0.00065 2.90913 R14 2.08803 -0.00019 0.00029 -0.00022 0.00007 2.08810 R15 2.09059 0.00012 -0.00203 0.00060 -0.00144 2.08915 R16 2.08904 -0.00002 -0.00210 0.00065 -0.00145 2.08758 R17 2.09533 -0.00033 -0.00009 -0.00015 -0.00024 2.09509 R18 2.91712 0.00016 0.00223 -0.00141 0.00049 2.91761 R19 2.88088 -0.00038 0.00180 -0.00074 0.00045 2.88133 R20 2.08917 -0.00034 0.00160 -0.00082 0.00078 2.08996 R21 2.10144 -0.00023 -0.00409 0.00155 -0.00254 2.09890 R22 2.90920 -0.00036 -0.00065 -0.00005 -0.00023 2.90897 R23 2.09587 -0.00035 -0.00016 -0.00012 -0.00028 2.09559 R24 2.08832 0.00004 -0.00210 0.00075 -0.00135 2.08696 R25 2.92142 -0.00036 -0.00097 0.00197 0.00135 2.92277 R26 2.08768 -0.00021 -0.00002 -0.00018 -0.00021 2.08747 R27 2.09088 0.00011 -0.00222 0.00066 -0.00156 2.08932 R28 2.78193 -0.00029 -0.00177 0.00113 -0.00051 2.78142 R29 2.09411 0.00024 0.00293 -0.00096 0.00197 2.09608 R30 2.09256 0.00036 -0.00129 0.00176 0.00047 2.09303 R31 2.90294 0.00051 0.00499 -0.00123 0.00377 2.90670 R32 2.08361 0.00014 -0.00128 0.00101 -0.00027 2.08335 A1 1.95520 0.00027 0.00144 -0.00243 -0.00478 1.95043 A2 1.91790 -0.00016 -0.00170 -0.00179 -0.00235 1.91555 A3 1.91969 -0.00021 0.00527 -0.00058 0.00580 1.92549 A4 1.91941 -0.00006 -0.00569 0.00201 -0.00265 1.91676 A5 1.90544 -0.00008 -0.00249 0.00231 0.00107 1.90651 A6 1.84283 0.00022 0.00329 0.00070 0.00340 1.84623 A7 1.95626 -0.00015 0.00627 0.00044 0.00526 1.96152 A8 2.11614 -0.00012 0.00259 -0.00375 -0.00014 2.11599 A9 1.93318 -0.00003 -0.00284 -0.00003 -0.00293 1.93024 A10 1.49226 0.00011 0.00124 -0.00020 0.00110 1.49336 A11 1.98252 0.00012 -0.00708 0.00215 -0.00419 1.97833 A12 1.94631 0.00010 0.00017 0.00175 0.00162 1.94793 A13 2.15048 -0.00043 -0.00354 0.00149 -0.00331 2.14717 A14 1.65043 -0.00024 -0.00225 0.00027 -0.00203 1.64839 A15 2.46950 0.00066 0.00431 -0.00116 0.00437 2.47387 A16 1.88651 0.00028 0.00927 -0.00314 0.00413 1.89064 A17 1.92742 -0.00002 -0.00229 0.00275 0.00100 1.92841 A18 1.94466 -0.00012 -0.00125 -0.00158 -0.00211 1.94255 A19 1.92632 -0.00019 -0.00422 0.00285 -0.00086 1.92547 A20 1.92977 -0.00008 -0.00318 0.00013 -0.00244 1.92733 A21 1.84962 0.00010 0.00126 -0.00083 0.00012 1.84975 A22 1.95367 0.00006 -0.00100 -0.00326 -0.00541 1.94825 A23 1.91665 -0.00012 -0.00427 0.00222 -0.00138 1.91527 A24 1.90968 0.00007 0.00192 0.00020 0.00215 1.91183 A25 1.91552 -0.00006 0.00084 0.00092 0.00216 1.91768 A26 1.91208 -0.00010 0.00127 -0.00087 0.00068 1.91276 A27 1.85356 0.00016 0.00139 0.00100 0.00221 1.85577 A28 1.99589 -0.00037 -0.00366 -0.00797 -0.01401 1.98188 A29 1.90890 0.00000 -0.00479 0.00412 0.00038 1.90928 A30 1.89968 0.00017 0.00081 0.00010 0.00126 1.90094 A31 1.90937 0.00002 0.00302 0.00338 0.00705 1.91642 A32 1.89655 0.00008 0.00006 0.00029 0.00104 1.89758 A33 1.84759 0.00014 0.00534 0.00067 0.00564 1.85322 A34 1.95389 0.00029 0.00109 -0.00215 -0.00522 1.94867 A35 1.92218 -0.00006 -0.00698 0.00189 -0.00400 1.91818 A36 1.90398 -0.00008 -0.00139 0.00232 0.00232 1.90631 A37 1.91970 -0.00020 -0.00233 -0.00239 -0.00344 1.91626 A38 1.91971 -0.00023 0.00497 -0.00032 0.00582 1.92553 A39 1.84098 0.00028 0.00491 0.00088 0.00516 1.84613 A40 1.99432 -0.00035 -0.00189 -0.00909 -0.01351 1.98081 A41 1.89778 0.00018 0.00000 0.00083 0.00119 1.89896 A42 1.91149 -0.00001 -0.00619 0.00452 -0.00052 1.91097 A43 1.89624 0.00006 -0.00019 0.00031 0.00089 1.89713 A44 1.91117 0.00001 0.00281 0.00347 0.00694 1.91812 A45 1.84698 0.00016 0.00618 0.00060 0.00638 1.85336 A46 1.95285 0.00012 -0.00217 -0.00312 -0.00638 1.94647 A47 1.91723 -0.00013 0.00077 0.00056 0.00168 1.91891 A48 1.91181 -0.00011 0.00148 -0.00076 0.00099 1.91280 A49 1.91811 -0.00011 -0.00351 0.00195 -0.00087 1.91724 A50 1.90777 0.00006 0.00240 0.00046 0.00282 1.91059 A51 1.85339 0.00017 0.00126 0.00114 0.00223 1.85562 A52 1.88615 0.00019 0.00861 -0.00355 0.00302 1.88918 A53 1.92915 -0.00017 -0.00585 0.00299 -0.00232 1.92683 A54 1.92675 -0.00003 -0.00023 -0.00024 0.00014 1.92689 A55 1.93066 -0.00002 -0.00332 0.00267 -0.00007 1.93059 A56 1.94239 -0.00008 -0.00152 -0.00084 -0.00170 1.94069 A57 1.84926 0.00011 0.00193 -0.00085 0.00079 1.85005 A58 2.47611 0.00019 -0.00105 -0.00109 -0.00088 2.47523 A59 1.64822 0.00003 0.00032 0.00000 0.00026 1.64849 A60 2.14597 -0.00024 -0.00005 0.00146 0.00015 2.14612 A61 2.10878 0.00008 0.00563 -0.00290 0.00373 2.11251 A62 1.49225 0.00010 0.00071 -0.00006 0.00069 1.49294 A63 1.95153 0.00002 0.00008 0.00077 0.00058 1.95210 A64 1.95221 -0.00012 0.00561 0.00149 0.00556 1.95777 A65 1.93522 -0.00008 -0.00548 0.00031 -0.00522 1.93000 A66 1.98642 0.00005 -0.00531 0.00049 -0.00405 1.98238 D1 0.44009 -0.00003 -0.05477 -0.05134 -0.10593 0.33416 D2 2.15857 -0.00005 -0.04771 -0.05318 -0.10105 2.05752 D3 -1.79400 -0.00005 -0.04798 -0.05454 -0.10211 -1.89611 D4 2.57918 -0.00003 -0.06227 -0.05172 -0.11421 2.46497 D5 -1.98552 -0.00005 -0.05522 -0.05356 -0.10933 -2.09485 D6 0.34510 -0.00005 -0.05548 -0.05492 -0.11039 0.23470 D7 -1.68245 0.00002 -0.05624 -0.05224 -0.10809 -1.79054 D8 0.03604 0.00001 -0.04918 -0.05408 -0.10322 -0.06718 D9 2.36665 0.00001 -0.04945 -0.05544 -0.10428 2.26238 D10 0.44581 0.00016 0.05885 0.06627 0.12497 0.57079 D11 2.59377 -0.00007 0.05647 0.06817 0.12452 2.71829 D12 -1.67848 0.00018 0.06067 0.07125 0.13215 -1.54633 D13 -1.69242 0.00022 0.06410 0.06881 0.13309 -1.55933 D14 0.45553 -0.00001 0.06171 0.07070 0.13264 0.58817 D15 2.46646 0.00024 0.06592 0.07379 0.14027 2.60674 D16 2.57651 0.00003 0.06476 0.06553 0.12988 2.70639 D17 -1.55873 -0.00021 0.06237 0.06743 0.12943 -1.42930 D18 0.45221 0.00005 0.06658 0.07051 0.13706 0.58927 D19 -0.87020 -0.00009 0.01014 -0.00758 0.00345 -0.86675 D20 2.13373 -0.00006 0.00247 -0.00452 -0.00112 2.13261 D21 -2.99911 0.00002 0.00581 -0.00348 0.00228 -2.99683 D22 0.00482 0.00005 -0.00186 -0.00041 -0.00230 0.00253 D23 1.33743 -0.00016 0.00570 -0.00549 0.00039 1.33782 D24 -1.94183 -0.00013 -0.00197 -0.00242 -0.00418 -1.94601 D25 -0.01025 0.00002 0.00094 0.00185 0.00273 -0.00752 D26 -1.97933 0.00008 -0.00698 0.00062 -0.00487 -1.98420 D27 2.31636 -0.00001 -0.00153 0.00004 -0.00083 2.31553 D28 1.96486 -0.00010 0.00956 0.00159 0.00962 1.97448 D29 -0.00422 -0.00004 0.00164 0.00036 0.00201 -0.00221 D30 -1.99171 -0.00013 0.00709 -0.00022 0.00605 -1.98566 D31 -2.33549 0.00008 0.00243 0.00397 0.00567 -2.32982 D32 1.97862 0.00014 -0.00549 0.00274 -0.00193 1.97668 D33 -0.00888 0.00005 -0.00004 0.00217 0.00211 -0.00677 D34 0.25035 0.00019 0.03328 0.04461 0.07774 0.32810 D35 2.35920 0.00012 0.03256 0.04778 0.07990 2.43910 D36 -1.87333 0.00017 0.03188 0.04750 0.07937 -1.79396 D37 -2.66973 0.00033 0.04691 0.03929 0.08651 -2.58322 D38 -0.56089 0.00027 0.04619 0.04246 0.08867 -0.47222 D39 1.48977 0.00032 0.04551 0.04219 0.08813 1.57791 D40 -2.95934 0.00012 0.00757 -0.00249 0.00561 -2.95373 D41 -0.00497 -0.00005 0.00195 0.00042 0.00238 -0.00260 D42 -0.00320 -0.00005 -0.00416 0.00212 -0.00208 -0.00528 D43 2.95116 -0.00022 -0.00979 0.00503 -0.00531 2.94585 D44 0.69378 0.00010 -0.03206 -0.02739 -0.05980 0.63397 D45 2.82596 -0.00002 -0.03469 -0.02687 -0.06168 2.76429 D46 -1.42919 0.00014 -0.03433 -0.02428 -0.05856 -1.48775 D47 -1.41574 0.00006 -0.03255 -0.03050 -0.06311 -1.47885 D48 0.71644 -0.00006 -0.03518 -0.02998 -0.06498 0.65146 D49 2.74447 0.00010 -0.03482 -0.02739 -0.06186 2.68261 D50 2.82663 0.00009 -0.02956 -0.03129 -0.06126 2.76537 D51 -1.32437 -0.00003 -0.03218 -0.03077 -0.06313 -1.38751 D52 0.70366 0.00013 -0.03183 -0.02818 -0.06002 0.64364 D53 -1.09273 -0.00021 -0.01354 -0.02962 -0.04237 -1.13510 D54 3.04276 0.00004 -0.00696 -0.03191 -0.03825 3.00451 D55 1.03328 -0.00018 -0.01494 -0.03468 -0.04938 0.98390 D56 3.05763 -0.00005 -0.00801 -0.03089 -0.03846 3.01916 D57 0.90993 0.00020 -0.00143 -0.03318 -0.03434 0.87559 D58 -1.09955 -0.00002 -0.00941 -0.03596 -0.04548 -1.14502 D59 1.02886 -0.00015 -0.01089 -0.03212 -0.04276 0.98609 D60 -1.11884 0.00010 -0.00431 -0.03442 -0.03865 -1.15748 D61 -3.12831 -0.00012 -0.01229 -0.03719 -0.04978 3.10509 D62 -0.45068 -0.00016 -0.06112 -0.06903 -0.13007 -0.58075 D63 1.67075 -0.00019 -0.06265 -0.07415 -0.13708 1.53367 D64 -2.60187 0.00009 -0.05864 -0.07053 -0.12910 -2.73096 D65 1.69093 -0.00026 -0.06838 -0.07224 -0.14086 1.55007 D66 -2.47082 -0.00029 -0.06990 -0.07736 -0.14788 -2.61870 D67 -0.46025 0.00000 -0.06589 -0.07374 -0.13989 -0.60014 D68 -2.57952 0.00000 -0.06716 -0.06882 -0.13558 -2.71510 D69 -0.45808 -0.00003 -0.06869 -0.07394 -0.14260 -0.60068 D70 1.55249 0.00025 -0.06468 -0.07032 -0.13461 1.41788 D71 -2.15666 0.00011 0.05152 0.05523 0.10687 -2.04979 D72 -0.44454 0.00020 0.05879 0.05471 0.11329 -0.33125 D73 1.79320 0.00010 0.05173 0.05681 0.10807 1.90127 D74 1.98350 0.00014 0.06140 0.05600 0.11797 2.10147 D75 -2.58756 0.00022 0.06867 0.05548 0.12439 -2.46317 D76 -0.34982 0.00012 0.06161 0.05759 0.11917 -0.23066 D77 -0.03686 0.00004 0.05392 0.05650 0.11034 0.07348 D78 1.67526 0.00012 0.06120 0.05599 0.11676 1.79202 D79 -2.37018 0.00002 0.05413 0.05809 0.11154 -2.25865 D80 1.09706 0.00013 0.01329 0.03130 0.04370 1.14076 D81 -3.05078 -0.00001 0.00786 0.03205 0.03943 -3.01134 D82 -1.02139 0.00006 0.01067 0.03331 0.04367 -0.97772 D83 -1.02522 0.00009 0.01471 0.03612 0.05054 -0.97468 D84 1.11013 -0.00005 0.00928 0.03687 0.04627 1.15640 D85 3.13951 0.00002 0.01208 0.03813 0.05051 -3.09316 D86 -3.03477 -0.00014 0.00597 0.03337 0.03864 -2.99613 D87 -0.89942 -0.00028 0.00054 0.03412 0.03437 -0.86506 D88 1.12996 -0.00021 0.00335 0.03538 0.03861 1.16857 D89 -0.68592 -0.00011 0.03307 0.02625 0.05965 -0.62627 D90 1.42907 -0.00012 0.03093 0.02909 0.06007 1.48914 D91 -2.81386 -0.00011 0.02960 0.02972 0.05971 -2.75415 D92 -2.82076 0.00005 0.03607 0.02629 0.06245 -2.75831 D93 -0.70578 0.00003 0.03393 0.02913 0.06287 -0.64291 D94 1.33448 0.00004 0.03260 0.02976 0.06251 1.39699 D95 1.43487 -0.00013 0.03516 0.02355 0.05863 1.49350 D96 -2.73333 -0.00015 0.03302 0.02639 0.05905 -2.67428 D97 -0.69308 -0.00014 0.03169 0.02701 0.05869 -0.63439 D98 2.64930 -0.00023 -0.03922 -0.03948 -0.07900 2.57031 D99 -0.26928 -0.00007 -0.03250 -0.04274 -0.07511 -0.34439 D100 0.53525 -0.00013 -0.03550 -0.04251 -0.07802 0.45723 D101 -2.38333 0.00004 -0.02878 -0.04578 -0.07413 -2.45746 D102 -1.51560 -0.00019 -0.03482 -0.04262 -0.07789 -1.59349 D103 1.84901 -0.00003 -0.02811 -0.04589 -0.07400 1.77500 D104 0.00482 0.00005 -0.00185 -0.00041 -0.00229 0.00253 D105 -2.11543 -0.00006 -0.00909 0.00254 -0.00753 -2.12295 D106 1.95753 0.00012 -0.00195 0.00045 -0.00173 1.95580 D107 3.00901 -0.00002 -0.00613 0.00139 -0.00482 3.00419 D108 0.88877 -0.00013 -0.01337 0.00434 -0.01006 0.87871 D109 -1.32146 0.00005 -0.00623 0.00225 -0.00426 -1.32572 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.434846 0.001800 NO RMS Displacement 0.091850 0.001200 NO Predicted change in Energy=-2.091357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.066987 -1.032565 -0.282135 2 6 0 -4.275543 -0.088638 -1.178897 3 6 0 -4.151438 1.322191 -0.579507 4 6 0 -5.303651 2.078859 -0.064141 5 6 0 -6.457060 1.084727 0.205104 6 6 0 -5.933170 -0.261568 0.737001 7 1 0 -5.709376 -1.686320 -0.901884 8 1 0 -5.030845 2.614396 0.868657 9 1 0 -7.166973 1.524017 0.928993 10 1 0 -6.781552 -0.895512 1.051212 11 6 0 -1.908919 -1.037720 -0.277745 12 6 0 -1.044569 -0.264041 0.741098 13 6 0 -0.504286 1.071375 0.198525 14 6 0 -1.647975 2.073748 -0.083239 15 6 0 -2.808306 1.319768 -0.584761 16 6 0 -2.693809 -0.093283 -1.181518 17 1 0 -1.267499 -1.696956 -0.891855 18 1 0 -1.653978 -0.060085 1.644849 19 1 0 0.209557 1.509546 0.918709 20 1 0 -1.912188 2.628433 0.840250 21 1 0 -1.320216 2.837786 -0.815060 22 1 0 0.064772 0.890510 -0.731989 23 1 0 -0.206162 -0.901884 1.072566 24 1 0 -2.601091 -1.713267 0.268296 25 1 0 -4.379569 -1.713643 0.263070 26 1 0 -5.332745 -0.074165 1.649977 27 1 0 -7.027099 0.918395 -0.727415 28 1 0 -5.625472 2.859351 -0.780861 29 1 0 -2.285284 -0.107879 -2.205388 30 1 0 -4.683524 -0.093924 -2.203868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523667 0.000000 3 C 2.543921 1.537891 0.000000 4 C 3.128017 2.645323 1.471647 0.000000 5 C 2.579269 2.837474 2.447018 1.546332 0.000000 6 C 1.543809 2.539349 2.723243 2.552591 1.539443 7 H 1.106412 2.164532 3.403269 3.878531 3.076224 8 H 3.824389 3.474097 2.130804 1.109655 2.194146 9 H 3.523192 3.924822 3.377834 2.183148 1.104974 10 H 2.176311 3.450291 3.807224 3.503582 2.177737 11 C 3.158075 2.704392 3.269423 4.613339 5.042173 12 C 4.221076 3.762491 3.729981 4.927207 5.603705 13 C 5.047359 4.179150 3.737640 4.911000 5.952792 14 C 4.623677 3.574982 2.660535 3.655730 4.918191 15 C 3.275163 2.118818 1.343144 2.659701 3.740659 16 C 2.706125 1.581743 2.119119 3.574634 4.180010 17 H 3.905033 3.423069 4.186874 5.588597 5.989375 18 H 4.038269 3.853175 3.618805 4.562438 5.143253 19 H 5.978818 5.202909 4.614978 5.628994 6.718145 20 H 4.961392 4.128544 2.955709 3.552742 4.841724 21 H 5.413125 4.174960 3.219989 4.124028 5.522781 22 H 5.498685 4.471777 4.240993 5.538787 6.591673 23 H 5.047763 4.721262 4.820898 6.013429 6.616104 24 H 2.616672 2.745464 3.512314 4.668465 4.764583 25 H 1.110702 2.175024 3.158840 3.917151 3.485714 26 H 2.173066 3.020002 2.883730 2.752192 2.166742 27 H 2.801170 2.964627 2.907637 2.181028 1.105533 28 H 3.963287 3.266708 2.139201 1.107440 2.193845 29 H 3.505969 2.239461 2.858517 4.298524 4.963516 30 H 2.172820 1.103197 2.219695 3.111909 3.215244 6 7 8 9 10 6 C 0.000000 7 H 2.183104 0.000000 8 H 3.017066 4.700146 0.000000 9 H 2.178863 3.972778 2.399085 0.000000 10 H 1.104702 2.364217 3.926544 2.453081 0.000000 11 C 4.222169 3.905599 4.939494 5.972088 5.052613 12 C 4.888603 5.146133 4.918542 6.380931 5.779956 13 C 5.616001 5.992390 4.829050 6.717876 6.633233 14 C 4.948676 5.594933 3.555590 5.637922 6.037972 15 C 3.743321 4.189671 2.954346 4.618565 4.834310 16 C 3.768619 3.421930 4.122678 5.203759 4.726341 17 H 5.146065 4.441900 5.987481 6.963759 5.901067 18 H 4.379071 5.057345 4.377048 5.780565 5.228992 19 H 6.395541 6.968636 5.355839 7.376551 7.394421 20 H 4.952884 6.005894 3.118817 5.370323 6.014432 21 H 5.770115 6.303951 4.080879 6.241176 6.873622 22 H 6.281761 6.325323 5.612411 7.447035 7.296700 23 H 5.772454 5.899081 5.973556 7.372822 6.575428 24 H 3.664677 3.321367 4.999280 5.635939 4.331043 25 H 2.178717 1.768120 4.418463 4.323831 2.657071 26 H 1.108673 3.041856 2.816019 2.537399 1.769794 27 H 2.175662 2.924273 3.067392 1.769189 2.552267 28 H 3.484066 4.548056 1.770451 2.661380 4.334975 29 H 4.689173 3.989362 4.939498 6.026468 5.607338 30 H 3.199754 2.298534 4.110479 4.312780 3.954720 11 12 13 14 15 11 C 0.000000 12 C 1.543930 0.000000 13 C 2.578392 1.539359 0.000000 14 C 3.128443 2.551252 1.546663 0.000000 15 C 2.541831 2.716086 2.446169 1.471863 0.000000 16 C 1.524736 2.538819 2.838125 2.644997 1.538162 17 H 1.105958 2.183914 3.071657 3.875156 3.401326 18 H 2.171896 1.108938 2.166529 2.745827 2.864896 19 H 3.522500 2.179447 1.104641 2.184639 3.376972 20 H 3.832832 3.021423 2.195092 1.109197 2.132203 21 H 3.956618 3.481227 2.193924 1.107584 2.138183 22 H 2.796402 2.175687 1.105620 2.180465 2.908697 23 H 2.177424 1.104374 2.178664 3.502727 3.801793 24 H 1.110688 2.178660 3.486501 3.920905 3.157523 25 H 2.617912 3.667708 4.772663 4.682507 3.519839 26 H 4.045631 4.387547 5.170396 4.603814 3.648273 27 H 5.497667 6.272587 6.589981 5.539385 4.240243 28 H 5.408609 5.749488 5.512041 4.113920 3.216395 29 H 2.173030 3.200865 3.215803 3.109530 2.222197 30 H 3.507012 4.684416 4.959379 4.290738 2.852451 16 17 18 19 20 16 C 0.000000 17 H 2.165648 0.000000 18 H 3.011760 3.043613 0.000000 19 H 3.925499 3.967555 2.542397 0.000000 20 H 3.479398 4.703701 2.818187 2.399972 0.000000 21 H 3.257639 4.535699 3.815784 2.666531 1.770399 22 H 2.963055 2.914702 3.083357 1.768890 3.066054 23 H 3.452987 2.370132 1.769832 2.451833 3.927803 24 H 2.175984 1.767678 2.350518 4.325425 4.433067 25 H 2.748488 3.319504 3.474538 5.646139 5.027398 26 H 3.870622 5.061678 3.678797 5.810336 4.433949 27 H 4.472930 6.327723 5.954450 7.445023 5.616415 28 H 4.180098 6.305885 5.493627 6.225599 4.058301 29 H 1.102459 2.299221 3.901942 4.312804 4.111267 30 H 2.236999 3.995036 4.898154 6.021947 4.935401 21 22 23 24 25 21 H 0.000000 22 H 2.391020 0.000000 23 H 4.334672 2.557831 0.000000 24 H 4.850401 3.858375 2.653466 0.000000 25 H 5.589053 5.246325 4.327998 1.778486 0.000000 26 H 5.536810 5.978090 5.224977 3.472410 2.349456 27 H 6.021649 7.091927 7.285501 5.244676 3.862395 28 H 4.305446 6.021429 6.852081 5.581796 4.853281 29 H 3.397251 2.947957 3.962092 2.965825 3.613557 30 H 4.672853 5.067727 5.606656 3.615300 2.966759 26 27 28 29 30 26 H 0.000000 27 H 3.083505 0.000000 28 H 3.821018 2.394728 0.000000 29 H 4.914468 5.071731 4.689413 0.000000 30 H 3.908197 2.949076 3.410872 2.398281 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583162 -1.524117 0.079208 2 6 0 0.790854 -0.610507 1.006100 3 6 0 0.668005 0.819683 0.454216 4 6 0 1.821146 1.592780 -0.033976 5 6 0 2.974577 0.607806 -0.334918 6 6 0 2.450939 -0.719691 -0.912361 7 1 0 2.224518 -2.198536 0.677512 8 1 0 1.549743 2.159410 -0.948637 9 1 0 3.685586 1.070865 -1.042738 10 1 0 3.299522 -1.343056 -1.246558 11 6 0 -1.574899 -1.527933 0.070536 12 6 0 -2.437653 -0.720185 -0.922903 13 6 0 -2.978204 0.596480 -0.336539 14 6 0 -1.834554 1.588407 -0.019819 15 6 0 -0.675133 0.817590 0.457637 16 6 0 -0.790883 -0.614642 1.006504 17 1 0 -2.217344 -2.207158 0.661350 18 1 0 -1.826989 -0.486256 -1.818509 19 1 0 -3.690955 1.058833 -1.042548 20 1 0 -1.568943 2.173660 -0.923835 21 1 0 -2.163019 2.327588 0.736795 22 1 0 -3.548545 0.384716 0.586642 23 1 0 -3.275836 -1.346234 -1.276673 24 1 0 -0.882235 -2.185043 -0.496959 25 1 0 0.896234 -2.186263 -0.489433 26 1 0 1.851776 -0.501540 -1.819318 27 1 0 3.543335 0.410069 0.592237 28 1 0 2.142285 2.348668 0.708943 29 1 0 -1.200758 -0.663424 2.028776 30 1 0 1.197486 -0.650328 2.030847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7553118 0.7123008 0.6000415 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 419.9531719549 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001752 0.000026 0.000387 Ang= -0.21 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) = 0.108979409952E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.000849014 -0.000313678 0.000286320 2 6 0.000548900 0.000557717 -0.000553221 3 6 -0.000050273 -0.000420333 -0.000395922 4 6 0.000042664 0.000133035 0.001049470 5 6 0.000132257 0.000185606 0.000377246 6 6 0.000377583 -0.000162096 0.000642238 7 1 0.000243010 0.000427107 0.000229906 8 1 -0.000048669 -0.000112665 -0.000334012 9 1 0.000242802 -0.000140836 -0.000128023 10 1 -0.000238036 0.000122537 -0.000168612 11 6 0.000740399 -0.000037233 0.000187668 12 6 -0.000579099 -0.000234424 0.000740787 13 6 -0.000235379 0.000158736 0.000147121 14 6 -0.000033305 0.000063175 0.000920446 15 6 0.000179089 -0.000318620 -0.000652902 16 6 -0.000474785 0.000131983 0.000335942 17 1 -0.000115251 0.000418164 0.000144132 18 1 0.000275959 -0.000103059 -0.000110686 19 1 -0.000304239 -0.000063126 -0.000033803 20 1 0.000001634 -0.000149967 -0.000234565 21 1 0.000184147 0.000115753 -0.000119051 22 1 0.000049119 -0.000232511 -0.000271930 23 1 0.000308170 0.000071898 -0.000265475 24 1 -0.000253243 0.000275015 -0.000129862 25 1 0.000252252 0.000270616 -0.000097882 26 1 -0.000134790 -0.000077315 -0.000191696 27 1 0.000028271 -0.000195234 -0.000331376 28 1 -0.000165579 0.000077109 -0.000198105 29 1 -0.000097628 -0.000161357 -0.000501754 30 1 -0.000026970 -0.000285998 -0.000342399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049470 RMS 0.000333005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522241 RMS 0.000149886 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= -2.36D-04 DEPred=-2.09D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 5.0454D+00 2.5546D+00 Trust test= 1.13D+00 RLast= 8.52D-01 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 1 0 1 0 Eigenvalues --- 0.00057 0.00332 0.00945 0.01328 0.01619 Eigenvalues --- 0.02158 0.02168 0.02378 0.03151 0.03450 Eigenvalues --- 0.03738 0.03794 0.04116 0.04734 0.05250 Eigenvalues --- 0.05452 0.05537 0.05609 0.05841 0.06058 Eigenvalues --- 0.06138 0.06142 0.06282 0.06542 0.06707 Eigenvalues --- 0.06963 0.07065 0.07301 0.07977 0.08196 Eigenvalues --- 0.08219 0.09064 0.09084 0.09111 0.09132 Eigenvalues --- 0.09197 0.09354 0.09441 0.09513 0.09551 Eigenvalues --- 0.09726 0.09859 0.10519 0.12359 0.12635 Eigenvalues --- 0.12655 0.13059 0.17789 0.18489 0.19201 Eigenvalues --- 0.19438 0.21832 0.23052 0.31779 0.33530 Eigenvalues --- 0.34683 0.35961 0.36886 0.37200 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37237 0.37244 0.37351 Eigenvalues --- 0.37391 0.37746 0.38397 0.41329 0.41536 Eigenvalues --- 0.42068 0.42817 0.45209 0.45351 0.46315 Eigenvalues --- 0.46453 0.46573 0.51619 0.81291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.51826574D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83229 0.40393 -0.23622 Iteration 1 RMS(Cart)= 0.00792574 RMS(Int)= 0.00009351 Iteration 2 RMS(Cart)= 0.00005181 RMS(Int)= 0.00008990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87931 0.00030 0.00011 0.00129 0.00134 2.88066 R2 2.91738 -0.00013 0.00040 0.00002 0.00039 2.91777 R3 2.09082 -0.00052 0.00040 -0.00141 -0.00101 2.08980 R4 2.09892 -0.00006 -0.00057 0.00028 -0.00029 2.09863 R5 2.90619 -0.00031 0.00094 -0.00017 0.00076 2.90695 R6 2.98906 -0.00028 -0.00083 -0.00027 -0.00112 2.98794 R7 2.08474 0.00033 -0.00027 -0.00028 -0.00056 2.08418 R8 2.78101 0.00021 -0.00043 0.00034 -0.00009 2.78092 R9 2.53817 -0.00008 -0.00036 0.00035 0.00000 2.53818 R10 2.92214 -0.00009 -0.00045 -0.00039 -0.00080 2.92134 R11 2.09694 -0.00035 0.00044 -0.00054 -0.00010 2.09684 R12 2.09276 0.00023 -0.00032 0.00105 0.00074 2.09349 R13 2.90913 -0.00012 -0.00021 -0.00073 -0.00089 2.90824 R14 2.08810 -0.00030 0.00006 -0.00105 -0.00099 2.08711 R15 2.08915 0.00029 -0.00029 0.00111 0.00082 2.08997 R16 2.08758 0.00006 -0.00031 0.00044 0.00013 2.08771 R17 2.09509 -0.00024 0.00002 -0.00103 -0.00102 2.09407 R18 2.91761 -0.00024 0.00050 -0.00031 0.00016 2.91776 R19 2.88133 0.00008 0.00040 0.00093 0.00125 2.88258 R20 2.08996 -0.00040 0.00029 -0.00113 -0.00084 2.08911 R21 2.09890 -0.00007 -0.00065 0.00010 -0.00054 2.09835 R22 2.90897 -0.00010 -0.00013 -0.00063 -0.00070 2.90827 R23 2.09559 -0.00026 0.00001 -0.00110 -0.00109 2.09450 R24 2.08696 0.00011 -0.00032 0.00064 0.00032 2.08728 R25 2.92277 -0.00013 -0.00048 -0.00055 -0.00099 2.92178 R26 2.08747 -0.00024 0.00003 -0.00099 -0.00096 2.08651 R27 2.08932 0.00029 -0.00032 0.00114 0.00082 2.09014 R28 2.78142 0.00016 -0.00038 0.00027 -0.00011 2.78131 R29 2.09608 -0.00027 0.00044 -0.00025 0.00019 2.09627 R30 2.09303 0.00021 -0.00042 0.00088 0.00046 2.09349 R31 2.90670 -0.00031 0.00068 -0.00040 0.00028 2.90698 R32 2.08335 0.00043 -0.00029 -0.00004 -0.00033 2.08301 A1 1.95043 0.00025 0.00118 0.00306 0.00379 1.95422 A2 1.91555 -0.00017 -0.00005 -0.00145 -0.00137 1.91418 A3 1.92549 -0.00019 0.00041 -0.00364 -0.00310 1.92238 A4 1.91676 0.00003 -0.00105 -0.00059 -0.00153 1.91524 A5 1.90651 -0.00007 -0.00083 -0.00012 -0.00079 1.90572 A6 1.84623 0.00016 0.00029 0.00271 0.00293 1.84916 A7 1.96152 -0.00025 0.00076 -0.00270 -0.00214 1.95938 A8 2.11599 -0.00007 0.00070 -0.00508 -0.00425 2.11175 A9 1.93024 0.00006 -0.00025 0.00107 0.00082 1.93106 A10 1.49336 0.00003 0.00014 0.00003 0.00017 1.49353 A11 1.97833 0.00018 -0.00115 0.00521 0.00416 1.98249 A12 1.94793 0.00005 -0.00023 0.00183 0.00156 1.94950 A13 2.14717 0.00015 -0.00037 0.00098 0.00044 2.14761 A14 1.64839 -0.00004 -0.00025 -0.00010 -0.00035 1.64804 A15 2.47387 -0.00013 0.00040 -0.00240 -0.00192 2.47195 A16 1.89064 -0.00016 0.00174 0.00031 0.00182 1.89246 A17 1.92841 0.00013 -0.00077 -0.00019 -0.00090 1.92751 A18 1.94255 -0.00002 0.00003 -0.00028 -0.00016 1.94239 A19 1.92547 -0.00001 -0.00096 0.00095 0.00004 1.92551 A20 1.92733 0.00006 -0.00042 -0.00149 -0.00184 1.92548 A21 1.84975 0.00000 0.00031 0.00071 0.00097 1.85072 A22 1.94825 0.00017 0.00065 0.00055 0.00106 1.94931 A23 1.91527 -0.00004 -0.00089 0.00031 -0.00051 1.91476 A24 1.91183 -0.00005 0.00014 -0.00087 -0.00071 1.91112 A25 1.91768 -0.00013 -0.00014 0.00006 -0.00004 1.91764 A26 1.91276 -0.00007 0.00022 -0.00224 -0.00200 1.91076 A27 1.85577 0.00011 -0.00001 0.00226 0.00223 1.85800 A28 1.98188 -0.00020 0.00139 -0.00251 -0.00143 1.98045 A29 1.90928 0.00013 -0.00132 0.00009 -0.00111 1.90817 A30 1.90094 0.00008 0.00000 0.00098 0.00104 1.90198 A31 1.91642 -0.00004 -0.00039 -0.00195 -0.00228 1.91414 A32 1.89758 0.00003 -0.00016 0.00131 0.00125 1.89883 A33 1.85322 0.00003 0.00045 0.00245 0.00286 1.85608 A34 1.94867 0.00034 0.00116 0.00392 0.00458 1.95325 A35 1.91818 0.00000 -0.00116 -0.00125 -0.00229 1.91589 A36 1.90631 -0.00010 -0.00075 0.00006 -0.00050 1.90580 A37 1.91626 -0.00022 -0.00003 -0.00236 -0.00224 1.91402 A38 1.92553 -0.00021 0.00033 -0.00389 -0.00343 1.92210 A39 1.84613 0.00019 0.00042 0.00345 0.00380 1.84993 A40 1.98081 -0.00030 0.00177 -0.00260 -0.00115 1.97965 A41 1.89896 0.00013 -0.00020 0.00184 0.00170 1.90067 A42 1.91097 0.00016 -0.00154 -0.00030 -0.00170 1.90927 A43 1.89713 0.00005 -0.00020 0.00145 0.00136 1.89849 A44 1.91812 -0.00003 -0.00043 -0.00252 -0.00289 1.91523 A45 1.85336 0.00000 0.00055 0.00253 0.00304 1.85640 A46 1.94647 0.00024 0.00050 0.00152 0.00192 1.94839 A47 1.91891 -0.00018 -0.00008 -0.00077 -0.00082 1.91810 A48 1.91280 -0.00008 0.00022 -0.00227 -0.00203 1.91077 A49 1.91724 -0.00007 -0.00077 -0.00031 -0.00101 1.91623 A50 1.91059 -0.00006 0.00016 -0.00053 -0.00038 1.91021 A51 1.85562 0.00013 -0.00004 0.00237 0.00231 1.85793 A52 1.88918 -0.00018 0.00175 0.00052 0.00203 1.89120 A53 1.92683 0.00001 -0.00115 0.00062 -0.00046 1.92637 A54 1.92689 0.00004 -0.00008 -0.00145 -0.00146 1.92543 A55 1.93059 0.00011 -0.00086 -0.00073 -0.00152 1.92906 A56 1.94069 0.00004 -0.00011 0.00020 0.00017 1.94086 A57 1.85005 -0.00001 0.00037 0.00082 0.00116 1.85121 A58 2.47523 -0.00014 -0.00013 -0.00361 -0.00363 2.47160 A59 1.64849 -0.00002 0.00004 -0.00010 -0.00006 1.64842 A60 2.14612 0.00014 -0.00004 0.00197 0.00176 2.14788 A61 2.11251 0.00005 0.00085 -0.00358 -0.00262 2.10989 A62 1.49294 0.00002 0.00007 0.00017 0.00025 1.49319 A63 1.95210 -0.00006 -0.00008 0.00088 0.00077 1.95288 A64 1.95777 -0.00020 0.00054 -0.00162 -0.00129 1.95648 A65 1.93000 0.00007 -0.00056 0.00100 0.00044 1.93044 A66 1.98238 0.00011 -0.00071 0.00332 0.00271 1.98508 D1 0.33416 -0.00005 0.00340 -0.00552 -0.00209 0.33207 D2 2.05752 -0.00022 0.00443 -0.00991 -0.00547 2.05205 D3 -1.89611 -0.00014 0.00454 -0.01124 -0.00663 -1.90274 D4 2.46497 0.00002 0.00282 -0.00522 -0.00244 2.46254 D5 -2.09485 -0.00014 0.00385 -0.00961 -0.00581 -2.10066 D6 0.23470 -0.00006 0.00396 -0.01094 -0.00698 0.22773 D7 -1.79054 0.00000 0.00338 -0.00491 -0.00149 -1.79203 D8 -0.06718 -0.00017 0.00441 -0.00930 -0.00487 -0.07204 D9 2.26238 -0.00009 0.00452 -0.01063 -0.00603 2.25634 D10 0.57079 -0.00005 -0.00552 0.00473 -0.00081 0.56998 D11 2.71829 -0.00015 -0.00607 0.00050 -0.00559 2.71270 D12 -1.54633 -0.00001 -0.00625 0.00402 -0.00221 -1.54854 D13 -1.55933 -0.00001 -0.00551 0.00492 -0.00056 -1.55989 D14 0.58817 -0.00011 -0.00606 0.00069 -0.00533 0.58284 D15 2.60674 0.00003 -0.00623 0.00421 -0.00195 2.60478 D16 2.70639 -0.00018 -0.00479 0.00207 -0.00277 2.70362 D17 -1.42930 -0.00028 -0.00535 -0.00216 -0.00755 -1.43685 D18 0.58927 -0.00013 -0.00552 0.00136 -0.00416 0.58510 D19 -0.86675 0.00002 0.00208 0.00123 0.00344 -0.86331 D20 2.13261 -0.00007 0.00084 -0.00683 -0.00586 2.12675 D21 -2.99683 0.00012 0.00114 0.00722 0.00836 -2.98847 D22 0.00253 0.00003 -0.00010 -0.00083 -0.00094 0.00159 D23 1.33782 0.00004 0.00143 0.00475 0.00620 1.34402 D24 -1.94601 -0.00005 0.00018 -0.00331 -0.00309 -1.94910 D25 -0.00752 0.00005 -0.00021 0.00240 0.00218 -0.00534 D26 -1.98420 0.00026 -0.00101 0.00482 0.00400 -1.98021 D27 2.31553 0.00014 -0.00026 0.00109 0.00090 2.31643 D28 1.97448 -0.00024 0.00090 -0.00170 -0.00100 1.97348 D29 -0.00221 -0.00003 0.00009 0.00073 0.00082 -0.00139 D30 -1.98566 -0.00015 0.00084 -0.00301 -0.00228 -1.98794 D31 -2.32982 -0.00003 -0.00031 0.00409 0.00369 -2.32612 D32 1.97668 0.00018 -0.00111 0.00652 0.00551 1.98220 D33 -0.00677 0.00006 -0.00036 0.00278 0.00242 -0.00435 D34 0.32810 0.00009 -0.00431 0.00422 -0.00009 0.32800 D35 2.43910 0.00007 -0.00486 0.00546 0.00056 2.43965 D36 -1.79396 0.00013 -0.00495 0.00605 0.00110 -1.79286 D37 -2.58322 0.00021 -0.00220 0.01670 0.01454 -2.56868 D38 -0.47222 0.00018 -0.00275 0.01794 0.01519 -0.45703 D39 1.57791 0.00024 -0.00284 0.01852 0.01573 1.59364 D40 -2.95373 0.00009 0.00104 0.01266 0.01375 -2.93998 D41 -0.00260 -0.00003 0.00011 0.00086 0.00097 -0.00163 D42 -0.00528 0.00002 -0.00074 0.00238 0.00161 -0.00367 D43 2.94585 -0.00011 -0.00168 -0.00943 -0.01117 2.93467 D44 0.63397 0.00014 0.00162 -0.00231 -0.00075 0.63323 D45 2.76429 0.00006 0.00124 -0.00165 -0.00043 2.76385 D46 -1.48775 0.00015 0.00082 0.00075 0.00156 -1.48620 D47 -1.47885 0.00008 0.00205 -0.00285 -0.00081 -1.47966 D48 0.65146 0.00000 0.00167 -0.00219 -0.00050 0.65096 D49 2.68261 0.00009 0.00124 0.00021 0.00149 2.68410 D50 2.76537 0.00005 0.00252 -0.00338 -0.00092 2.76445 D51 -1.38751 -0.00003 0.00215 -0.00273 -0.00060 -1.38811 D52 0.64364 0.00006 0.00172 -0.00033 0.00139 0.64503 D53 -1.13510 -0.00002 0.00355 -0.00035 0.00329 -1.13181 D54 3.00451 -0.00001 0.00459 0.00278 0.00744 3.01195 D55 0.98390 -0.00004 0.00436 0.00018 0.00457 0.98847 D56 3.01916 0.00001 0.00435 -0.00115 0.00324 3.02241 D57 0.87559 0.00002 0.00538 0.00198 0.00740 0.88299 D58 -1.14502 -0.00001 0.00516 -0.00062 0.00452 -1.14050 D59 0.98609 -0.00002 0.00431 -0.00261 0.00172 0.98782 D60 -1.15748 -0.00001 0.00535 0.00052 0.00588 -1.15161 D61 3.10509 -0.00003 0.00512 -0.00208 0.00300 3.10809 D62 -0.58075 0.00006 0.00578 -0.00445 0.00133 -0.57942 D63 1.53367 0.00002 0.00656 -0.00300 0.00352 1.53718 D64 -2.73096 0.00019 0.00627 0.00089 0.00716 -2.72380 D65 1.55007 0.00001 0.00569 -0.00567 -0.00002 1.55005 D66 -2.61870 -0.00003 0.00646 -0.00422 0.00217 -2.61653 D67 -0.60014 0.00013 0.00618 -0.00033 0.00581 -0.59433 D68 -2.71510 0.00017 0.00512 -0.00218 0.00298 -2.71212 D69 -0.60068 0.00014 0.00590 -0.00073 0.00517 -0.59551 D70 1.41788 0.00030 0.00561 0.00316 0.00881 1.42668 D71 -2.04979 0.00021 -0.00441 0.01073 0.00631 -2.04348 D72 -0.33125 0.00013 -0.00358 0.00807 0.00446 -0.32680 D73 1.90127 0.00017 -0.00456 0.01204 0.00741 1.90868 D74 2.10147 0.00014 -0.00368 0.01132 0.00769 2.10917 D75 -2.46317 0.00006 -0.00285 0.00866 0.00584 -2.45734 D76 -0.23066 0.00010 -0.00382 0.01263 0.00879 -0.22186 D77 0.07348 0.00016 -0.00436 0.01078 0.00639 0.07987 D78 1.79202 0.00008 -0.00353 0.00812 0.00453 1.79655 D79 -2.25865 0.00013 -0.00451 0.01209 0.00749 -2.25116 D80 1.14076 -0.00002 -0.00384 -0.00116 -0.00511 1.13566 D81 -3.01134 -0.00007 -0.00455 -0.00106 -0.00566 -3.01700 D82 -0.97772 -0.00005 -0.00453 0.00004 -0.00451 -0.98223 D83 -0.97468 -0.00003 -0.00462 -0.00284 -0.00749 -0.98217 D84 1.15640 -0.00007 -0.00533 -0.00273 -0.00804 1.14836 D85 -3.09316 -0.00006 -0.00530 -0.00163 -0.00689 -3.10006 D86 -2.99613 -0.00005 -0.00491 -0.00530 -0.01030 -3.00644 D87 -0.86506 -0.00009 -0.00562 -0.00520 -0.01085 -0.87591 D88 1.16857 -0.00008 -0.00560 -0.00410 -0.00971 1.15886 D89 -0.62627 -0.00015 -0.00133 0.00161 0.00033 -0.62593 D90 1.48914 -0.00013 -0.00196 0.00142 -0.00053 1.48860 D91 -2.75415 -0.00011 -0.00225 0.00193 -0.00027 -2.75442 D92 -2.75831 -0.00005 -0.00101 0.00177 0.00078 -2.75754 D93 -0.64291 -0.00002 -0.00164 0.00158 -0.00009 -0.64300 D94 1.39699 0.00000 -0.00193 0.00209 0.00017 1.39716 D95 1.49350 -0.00014 -0.00061 -0.00061 -0.00122 1.49228 D96 -2.67428 -0.00011 -0.00124 -0.00080 -0.00209 -2.67637 D97 -0.63439 -0.00009 -0.00153 -0.00029 -0.00182 -0.63621 D98 2.57031 -0.00019 0.00296 -0.01518 -0.01226 2.55804 D99 -0.34439 -0.00002 0.00407 -0.00075 0.00333 -0.34105 D100 0.45723 -0.00016 0.00377 -0.01583 -0.01206 0.44517 D101 -2.45746 0.00002 0.00488 -0.00140 0.00353 -2.45393 D102 -1.59349 -0.00024 0.00393 -0.01652 -0.01264 -1.60613 D103 1.77500 -0.00007 0.00504 -0.00208 0.00295 1.77796 D104 0.00253 0.00003 -0.00010 -0.00083 -0.00094 0.00159 D105 -2.12295 0.00000 -0.00112 0.00326 0.00202 -2.12093 D106 1.95580 -0.00001 -0.00022 0.00051 0.00027 1.95607 D107 3.00419 -0.00010 -0.00080 -0.01028 -0.01114 2.99305 D108 0.87871 -0.00012 -0.00182 -0.00619 -0.00818 0.87053 D109 -1.32572 -0.00014 -0.00092 -0.00894 -0.00993 -1.33565 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.030659 0.001800 NO RMS Displacement 0.007954 0.001200 NO Predicted change in Energy=-3.928040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061910 -1.029484 -0.282069 2 6 0 -4.275813 -0.088189 -1.187463 3 6 0 -4.151713 1.324750 -0.592022 4 6 0 -5.301954 2.079184 -0.069164 5 6 0 -6.451573 1.084696 0.212261 6 6 0 -5.923296 -0.259978 0.742558 7 1 0 -5.707918 -1.683861 -0.896420 8 1 0 -5.022191 2.617725 0.859771 9 1 0 -7.155173 1.525247 0.940734 10 1 0 -6.771075 -0.894511 1.057446 11 6 0 -1.912701 -1.035761 -0.281371 12 6 0 -1.052970 -0.265931 0.744400 13 6 0 -0.510672 1.070641 0.207759 14 6 0 -1.651403 2.072754 -0.083877 15 6 0 -2.808578 1.321523 -0.596529 16 6 0 -2.694672 -0.092930 -1.190450 17 1 0 -1.266761 -1.691909 -0.893242 18 1 0 -1.664155 -0.066242 1.647196 19 1 0 0.195181 1.508930 0.934933 20 1 0 -1.924335 2.626174 0.837957 21 1 0 -1.315293 2.836960 -0.812094 22 1 0 0.066062 0.889443 -0.718470 23 1 0 -0.213373 -0.904499 1.072000 24 1 0 -2.609409 -1.710427 0.259380 25 1 0 -4.368434 -1.706951 0.259637 26 1 0 -5.319281 -0.072450 1.652481 27 1 0 -7.027813 0.914232 -0.716204 28 1 0 -5.632515 2.856562 -0.785892 29 1 0 -2.285673 -0.112834 -2.213853 30 1 0 -4.685546 -0.101211 -2.211350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524377 0.000000 3 C 2.543020 1.538293 0.000000 4 C 3.125183 2.645952 1.471600 0.000000 5 C 2.577845 2.840566 2.448235 1.545907 0.000000 6 C 1.544016 2.543363 2.725982 2.552770 1.538974 7 H 1.105876 2.163747 3.400908 3.874231 3.073615 8 H 3.821978 3.474222 2.130075 1.109601 2.193759 9 H 3.521882 3.927227 3.377916 2.182008 1.104451 10 H 2.175721 3.451971 3.808796 3.502917 2.175702 11 C 3.149216 2.702443 3.268286 4.608140 5.034021 12 C 4.208118 3.761703 3.730750 4.920906 5.590374 13 C 5.036291 4.179213 3.736496 4.904103 5.940919 14 C 4.614620 3.574227 2.658810 3.650586 4.909744 15 C 3.271640 2.118790 1.343146 2.658776 3.739203 16 C 2.702981 1.581151 2.119175 3.573973 4.179558 17 H 3.900705 3.422409 4.184963 5.584177 5.984475 18 H 4.024256 3.854418 3.624486 4.558764 5.128651 19 H 5.963359 5.200495 4.610965 5.617107 6.699370 20 H 4.945976 4.123050 2.949535 3.539827 4.823228 21 H 5.409941 4.178765 3.221877 4.125487 5.522781 22 H 5.492616 4.475221 4.242064 5.536487 6.586650 23 H 5.035617 4.719636 4.821726 6.008184 6.603877 24 H 2.602233 2.738963 3.509400 4.660353 4.751543 25 H 1.110548 2.173262 3.156502 3.913360 3.483534 26 H 2.173623 3.025617 2.890187 2.755701 2.166865 27 H 2.798442 2.966552 2.907903 2.180450 1.105965 28 H 3.959897 3.267026 2.139348 1.107830 2.192413 29 H 3.504216 2.239362 2.859910 4.301463 4.967376 30 H 2.173813 1.102903 2.222738 3.118179 3.224766 6 7 8 9 10 6 C 0.000000 7 H 2.181761 0.000000 8 H 3.017765 4.696602 0.000000 9 H 2.178032 3.970902 2.397848 0.000000 10 H 1.104769 2.360290 3.928546 2.452832 0.000000 11 C 4.211311 3.898973 4.931439 5.961193 5.041446 12 C 4.870330 5.135305 4.907494 6.362684 5.761062 13 C 5.599380 5.984802 4.813771 6.700247 6.616376 14 C 4.936973 5.588174 3.542552 5.625040 6.026468 15 C 3.741092 4.186698 2.949751 4.614929 4.831958 16 C 3.766755 3.420112 4.119272 5.201588 4.723625 17 H 5.139026 4.441166 5.979068 6.956074 5.893937 18 H 4.358461 5.043678 4.370368 5.760487 5.207155 19 H 6.371954 6.956605 5.334420 7.350374 7.370228 20 H 4.932612 5.991658 3.097944 5.346426 5.994521 21 H 5.765559 6.303974 4.072382 6.236762 6.869106 22 H 6.271219 6.323955 5.600725 7.436629 7.285796 23 H 5.755620 5.888303 5.964548 7.355915 6.557726 24 H 3.649536 3.307165 4.991481 5.621192 4.315332 25 H 2.178197 1.769525 4.414791 4.321680 2.658805 26 H 1.108134 3.040490 2.820229 2.535689 1.771315 27 H 2.174100 2.919707 3.067264 1.770594 2.546232 28 H 3.483323 4.542394 1.771369 2.659347 4.331832 29 H 4.689810 3.989425 4.938790 6.028828 5.606358 30 H 3.206681 2.297621 4.115547 4.322043 3.957749 11 12 13 14 15 11 C 0.000000 12 C 1.544015 0.000000 13 C 2.577181 1.538991 0.000000 14 C 3.125723 2.552178 1.546140 0.000000 15 C 2.541399 2.720342 2.447487 1.471806 0.000000 16 C 1.525397 2.543376 2.842313 2.646337 1.538309 17 H 1.105511 2.181969 3.068477 3.869845 3.397942 18 H 2.172812 1.108361 2.166796 2.751741 2.875743 19 H 3.521082 2.178145 1.104132 2.183059 3.376843 20 H 3.829203 3.021970 2.194374 1.109299 2.131138 21 H 3.954306 3.481295 2.192578 1.107827 2.138438 22 H 2.795170 2.174192 1.106054 2.180051 2.909488 23 H 2.176364 1.104542 2.176345 3.502573 3.804504 24 H 1.110400 2.178145 3.484494 3.917660 3.156734 25 H 2.602654 3.647442 4.753949 4.667593 3.512524 26 H 4.033923 4.366172 5.149427 4.590225 3.647579 27 H 5.491441 6.262978 6.584170 5.536044 4.240537 28 H 5.407563 5.750130 5.514538 4.117819 3.219755 29 H 2.173797 3.208467 3.227298 3.117032 2.224084 30 H 3.505264 4.686064 4.965370 4.296311 2.855666 16 17 18 19 20 16 C 0.000000 17 H 2.164254 0.000000 18 H 3.019092 3.042127 0.000000 19 H 3.928672 3.965459 2.538822 0.000000 20 H 3.478704 4.698435 2.823414 2.397913 0.000000 21 H 3.260383 4.529856 3.820785 2.664076 1.771449 22 H 2.968076 2.910385 3.082753 1.770361 3.066004 23 H 3.454587 2.364702 1.771523 2.451600 3.930371 24 H 2.173839 1.769629 2.350081 4.322772 4.428339 25 H 2.740309 3.309038 3.454036 5.623566 5.008397 26 H 3.869270 5.052353 3.655135 5.781429 4.412672 27 H 4.473857 6.325585 5.942711 7.433139 5.602825 28 H 4.182594 6.305547 5.496416 6.224098 4.054696 29 H 1.102284 2.296884 3.911030 4.324305 4.116586 30 H 2.237384 3.994474 4.900857 6.026040 4.935706 21 22 23 24 25 21 H 0.000000 22 H 2.389504 0.000000 23 H 4.331576 2.549921 0.000000 24 H 4.847837 3.856639 2.655346 0.000000 25 H 5.578298 5.230938 4.309106 1.759028 0.000000 26 H 5.529079 5.962262 5.205724 3.459350 2.348557 27 H 6.028181 7.093919 7.276129 5.230955 3.859425 28 H 4.317347 6.028921 6.853061 5.575765 4.849401 29 H 3.407030 2.961654 3.964593 2.962093 3.605170 30 H 4.685016 5.078176 5.605889 3.606166 2.963905 26 27 28 29 30 26 H 0.000000 27 H 3.082741 0.000000 28 H 3.823989 2.392563 0.000000 29 H 4.914565 5.077963 4.696566 0.000000 30 H 3.915563 2.958513 3.417178 2.399903 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576876 -1.522618 0.077836 2 6 0 0.790737 -0.611157 1.013223 3 6 0 0.668871 0.820992 0.465095 4 6 0 1.820544 1.591150 -0.031000 5 6 0 2.969413 0.605309 -0.344126 6 6 0 2.440301 -0.720337 -0.919576 7 1 0 2.221450 -2.197845 0.670757 8 1 0 1.542459 2.160685 -0.941776 9 1 0 3.674348 1.069118 -1.056699 10 1 0 3.287761 -1.344968 -1.254484 11 6 0 -1.572335 -1.525328 0.073339 12 6 0 -2.430023 -0.720751 -0.927165 13 6 0 -2.971500 0.597789 -0.346865 14 6 0 -1.830026 1.588336 -0.020670 15 6 0 -0.674271 0.819126 0.467961 16 6 0 -0.790411 -0.614219 1.014248 17 1 0 -2.219706 -2.200790 0.662250 18 1 0 -1.817559 -0.491753 -1.822102 19 1 0 -3.676021 1.060879 -1.059822 20 1 0 -1.555409 2.171884 -0.923223 21 1 0 -2.166164 2.328209 0.732245 22 1 0 -3.549521 0.386451 0.572148 23 1 0 -3.269926 -1.347094 -1.276837 24 1 0 -0.875724 -2.182368 -0.488818 25 1 0 0.883302 -2.180862 -0.486953 26 1 0 1.837561 -0.501889 -1.823426 27 1 0 3.544375 0.403328 0.578793 28 1 0 2.151105 2.343821 0.711632 29 1 0 -1.200635 -0.667782 2.035951 30 1 0 1.199251 -0.658780 2.036572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7499009 0.7141281 0.6022836 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 420.0852752033 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000074 0.000327 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) = 0.108557048173E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 -0.000880234 -0.000037189 0.000148709 2 6 0.000119545 0.000682727 -0.000097269 3 6 -0.000323648 -0.000971870 -0.000295142 4 6 0.000080253 0.000564921 0.000682492 5 6 0.000213280 0.000120710 0.000009615 6 6 0.000450441 -0.000240892 0.000109282 7 1 0.000177037 0.000142849 0.000138505 8 1 -0.000074202 -0.000043233 -0.000318877 9 1 -0.000017676 -0.000046383 -0.000051513 10 1 -0.000116484 0.000021904 0.000079379 11 6 0.000714519 0.000255991 -0.000054379 12 6 -0.000619996 -0.000229882 0.000176483 13 6 -0.000268310 0.000057469 -0.000175481 14 6 -0.000080452 0.000375143 0.000603353 15 6 0.000317189 -0.000672449 -0.000388473 16 6 0.000109239 0.000422377 0.000680716 17 1 -0.000091851 0.000065488 0.000092452 18 1 0.000201728 -0.000120313 -0.000017671 19 1 0.000008165 0.000047753 0.000029737 20 1 0.000039401 -0.000067275 -0.000273275 21 1 0.000084085 0.000136902 -0.000022014 22 1 0.000078747 -0.000066794 -0.000114825 23 1 0.000157263 -0.000008498 0.000025528 24 1 -0.000220380 -0.000115073 0.000027886 25 1 0.000217356 -0.000066964 0.000020969 26 1 -0.000087552 -0.000096318 -0.000058114 27 1 -0.000036361 -0.000039236 -0.000168211 28 1 -0.000035823 0.000072108 -0.000069081 29 1 -0.000057768 -0.000038761 -0.000451005 30 1 -0.000057511 -0.000105213 -0.000269775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971870 RMS 0.000288402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519493 RMS 0.000115430 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 25 26 DE= -4.22D-05 DEPred=-3.93D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 5.0454D+00 1.9258D-01 Trust test= 1.08D+00 RLast= 6.42D-02 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 1 1 0 1 0 Eigenvalues --- 0.00056 0.00335 0.00946 0.01321 0.01601 Eigenvalues --- 0.02064 0.02161 0.02379 0.03155 0.03419 Eigenvalues --- 0.03780 0.03786 0.04122 0.04736 0.05243 Eigenvalues --- 0.05438 0.05542 0.05785 0.05855 0.06134 Eigenvalues --- 0.06140 0.06160 0.06290 0.06543 0.06706 Eigenvalues --- 0.06938 0.07059 0.07121 0.07950 0.08179 Eigenvalues --- 0.08204 0.08968 0.09074 0.09111 0.09130 Eigenvalues --- 0.09141 0.09333 0.09387 0.09514 0.09539 Eigenvalues --- 0.09672 0.09874 0.10534 0.12363 0.12633 Eigenvalues --- 0.12653 0.12986 0.18174 0.18649 0.19008 Eigenvalues --- 0.19343 0.21800 0.23322 0.31632 0.33108 Eigenvalues --- 0.34312 0.36162 0.36859 0.37096 0.37217 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37234 0.37244 0.37267 Eigenvalues --- 0.37461 0.37678 0.38516 0.41213 0.41504 Eigenvalues --- 0.42071 0.42682 0.45199 0.45437 0.46305 Eigenvalues --- 0.46457 0.46576 0.51776 0.81318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-6.70043814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41771 -0.23867 -0.40381 0.22478 Iteration 1 RMS(Cart)= 0.01389305 RMS(Int)= 0.00010140 Iteration 2 RMS(Cart)= 0.00010714 RMS(Int)= 0.00007097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88066 0.00033 0.00044 0.00096 0.00145 2.88211 R2 2.91777 -0.00020 -0.00021 -0.00048 -0.00068 2.91708 R3 2.08980 -0.00026 -0.00078 -0.00033 -0.00111 2.08869 R4 2.09863 0.00019 0.00039 0.00035 0.00074 2.09937 R5 2.90695 -0.00052 -0.00046 -0.00087 -0.00130 2.90566 R6 2.98794 0.00027 0.00023 0.00171 0.00194 2.98988 R7 2.08418 0.00027 0.00002 0.00066 0.00067 2.08486 R8 2.78092 0.00022 0.00035 0.00027 0.00063 2.78155 R9 2.53818 0.00010 0.00034 -0.00005 0.00028 2.53846 R10 2.92134 0.00002 0.00012 -0.00029 -0.00020 2.92114 R11 2.09684 -0.00031 -0.00043 -0.00070 -0.00114 2.09571 R12 2.09349 0.00011 0.00064 -0.00004 0.00060 2.09409 R13 2.90824 0.00021 -0.00018 0.00048 0.00024 2.90848 R14 2.08711 -0.00004 -0.00047 0.00000 -0.00047 2.08664 R15 2.08997 0.00017 0.00059 0.00025 0.00084 2.09081 R16 2.08771 0.00010 0.00032 0.00006 0.00038 2.08809 R17 2.09407 -0.00011 -0.00045 -0.00021 -0.00066 2.09341 R18 2.91776 -0.00025 -0.00040 -0.00052 -0.00091 2.91685 R19 2.88258 0.00008 0.00015 0.00043 0.00065 2.88323 R20 2.08911 -0.00014 -0.00061 -0.00002 -0.00063 2.08848 R21 2.09835 0.00022 0.00034 0.00044 0.00078 2.09913 R22 2.90827 0.00019 -0.00017 0.00052 0.00027 2.90855 R23 2.09450 -0.00015 -0.00047 -0.00035 -0.00081 2.09368 R24 2.08728 0.00013 0.00042 0.00014 0.00055 2.08783 R25 2.92178 -0.00002 0.00007 -0.00032 -0.00028 2.92150 R26 2.08651 0.00004 -0.00043 0.00027 -0.00016 2.08635 R27 2.09014 0.00015 0.00062 0.00016 0.00077 2.09091 R28 2.78131 0.00016 0.00031 0.00016 0.00048 2.78179 R29 2.09627 -0.00027 -0.00030 -0.00064 -0.00093 2.09534 R30 2.09349 0.00013 0.00060 0.00002 0.00062 2.09411 R31 2.90698 -0.00047 -0.00046 -0.00101 -0.00146 2.90553 R32 2.08301 0.00040 0.00013 0.00104 0.00117 2.08418 A1 1.95422 0.00002 0.00037 0.00015 0.00087 1.95508 A2 1.91418 -0.00006 -0.00057 0.00020 -0.00047 1.91371 A3 1.92238 -0.00004 -0.00158 -0.00040 -0.00208 1.92031 A4 1.91524 0.00011 0.00031 -0.00001 0.00022 1.91545 A5 1.90572 -0.00004 0.00048 0.00000 0.00036 1.90608 A6 1.84916 0.00001 0.00101 0.00005 0.00112 1.85028 A7 1.95938 -0.00005 -0.00152 -0.00045 -0.00182 1.95755 A8 2.11175 -0.00001 -0.00245 0.00109 -0.00149 2.11026 A9 1.93106 0.00001 0.00052 -0.00001 0.00054 1.93160 A10 1.49353 -0.00003 -0.00004 -0.00044 -0.00049 1.49304 A11 1.98249 0.00004 0.00275 0.00034 0.00301 1.98550 A12 1.94950 0.00005 0.00090 -0.00060 0.00034 1.94984 A13 2.14761 0.00029 0.00047 0.00216 0.00273 2.15034 A14 1.64804 0.00005 0.00005 0.00040 0.00045 1.64850 A15 2.47195 -0.00034 -0.00109 -0.00275 -0.00394 2.46801 A16 1.89246 -0.00029 -0.00082 -0.00111 -0.00174 1.89072 A17 1.92751 0.00012 0.00037 0.00053 0.00086 1.92837 A18 1.94239 0.00005 -0.00013 0.00005 -0.00017 1.94222 A19 1.92551 0.00013 0.00092 0.00068 0.00157 1.92707 A20 1.92548 0.00008 -0.00041 0.00020 -0.00028 1.92520 A21 1.85072 -0.00008 0.00012 -0.00030 -0.00015 1.85057 A22 1.94931 0.00014 -0.00028 0.00091 0.00075 1.95006 A23 1.91476 -0.00004 0.00061 -0.00022 0.00034 1.91509 A24 1.91112 -0.00004 -0.00039 -0.00035 -0.00077 1.91035 A25 1.91764 -0.00006 0.00016 0.00004 0.00016 1.91779 A26 1.91076 -0.00004 -0.00103 -0.00013 -0.00118 1.90958 A27 1.85800 0.00002 0.00098 -0.00030 0.00069 1.85870 A28 1.98045 -0.00006 -0.00219 -0.00046 -0.00243 1.97802 A29 1.90817 0.00005 0.00080 -0.00002 0.00069 1.90886 A30 1.90198 0.00003 0.00046 0.00036 0.00076 1.90274 A31 1.91414 0.00000 -0.00044 -0.00018 -0.00069 1.91346 A32 1.89883 0.00002 0.00069 0.00073 0.00136 1.90020 A33 1.85608 -0.00004 0.00087 -0.00040 0.00050 1.85659 A34 1.95325 0.00006 0.00071 0.00022 0.00130 1.95455 A35 1.91589 0.00009 0.00007 -0.00016 -0.00016 1.91573 A36 1.90580 -0.00006 0.00055 -0.00007 0.00034 1.90615 A37 1.91402 -0.00006 -0.00097 0.00032 -0.00076 1.91327 A38 1.92210 -0.00004 -0.00163 -0.00017 -0.00191 1.92019 A39 1.84993 0.00001 0.00128 -0.00016 0.00118 1.85111 A40 1.97965 -0.00011 -0.00243 -0.00053 -0.00273 1.97692 A41 1.90067 0.00008 0.00092 0.00090 0.00177 1.90244 A42 1.90927 0.00007 0.00074 -0.00028 0.00036 1.90963 A43 1.89849 0.00003 0.00078 0.00087 0.00158 1.90008 A44 1.91523 0.00000 -0.00067 -0.00042 -0.00113 1.91409 A45 1.85640 -0.00006 0.00087 -0.00053 0.00037 1.85677 A46 1.94839 0.00016 0.00020 0.00116 0.00146 1.94985 A47 1.91810 -0.00006 -0.00023 0.00002 -0.00025 1.91785 A48 1.91077 -0.00004 -0.00104 -0.00014 -0.00120 1.90958 A49 1.91623 -0.00007 0.00030 -0.00079 -0.00054 1.91569 A50 1.91021 -0.00003 -0.00025 -0.00005 -0.00031 1.90990 A51 1.85793 0.00003 0.00105 -0.00027 0.00079 1.85872 A52 1.89120 -0.00027 -0.00076 -0.00057 -0.00113 1.89008 A53 1.92637 0.00013 0.00085 0.00046 0.00128 1.92765 A54 1.92543 0.00004 -0.00053 0.00003 -0.00058 1.92485 A55 1.92906 0.00009 0.00018 0.00000 0.00011 1.92918 A56 1.94086 0.00010 0.00015 0.00057 0.00065 1.94151 A57 1.85121 -0.00008 0.00014 -0.00046 -0.00028 1.85093 A58 2.47160 -0.00026 -0.00141 -0.00253 -0.00405 2.46755 A59 1.64842 0.00003 -0.00006 0.00026 0.00019 1.64862 A60 2.14788 0.00023 0.00077 0.00191 0.00277 2.15065 A61 2.10989 0.00005 -0.00183 0.00143 -0.00053 2.10936 A62 1.49319 -0.00005 0.00005 -0.00022 -0.00016 1.49303 A63 1.95288 -0.00005 0.00041 -0.00186 -0.00141 1.95146 A64 1.95648 0.00001 -0.00094 0.00069 -0.00010 1.95637 A65 1.93044 0.00003 0.00062 0.00021 0.00085 1.93129 A66 1.98508 0.00000 0.00173 -0.00033 0.00131 1.98639 D1 0.33207 -0.00010 -0.00617 -0.00736 -0.01357 0.31850 D2 2.05205 -0.00019 -0.00847 -0.00767 -0.01615 2.03591 D3 -1.90274 -0.00012 -0.00907 -0.00745 -0.01659 -1.91933 D4 2.46254 0.00000 -0.00592 -0.00714 -0.01304 2.44950 D5 -2.10066 -0.00008 -0.00822 -0.00744 -0.01562 -2.11628 D6 0.22773 -0.00001 -0.00883 -0.00722 -0.01606 0.21167 D7 -1.79203 -0.00004 -0.00594 -0.00718 -0.01315 -1.80518 D8 -0.07204 -0.00012 -0.00824 -0.00749 -0.01574 -0.08778 D9 2.25634 -0.00005 -0.00885 -0.00727 -0.01618 2.24017 D10 0.56998 -0.00002 0.00735 0.00610 0.01348 0.58346 D11 2.71270 -0.00002 0.00587 0.00552 0.01141 2.72411 D12 -1.54854 -0.00003 0.00759 0.00523 0.01282 -1.53572 D13 -1.55989 -0.00004 0.00759 0.00576 0.01334 -1.54655 D14 0.58284 -0.00004 0.00611 0.00518 0.01127 0.59411 D15 2.60478 -0.00004 0.00784 0.00488 0.01268 2.61746 D16 2.70362 -0.00009 0.00593 0.00570 0.01167 2.71529 D17 -1.43685 -0.00009 0.00445 0.00512 0.00960 -1.42724 D18 0.58510 -0.00009 0.00618 0.00482 0.01101 0.59611 D19 -0.86331 0.00001 -0.00048 0.00178 0.00121 -0.86210 D20 2.12675 -0.00002 -0.00326 0.00048 -0.00292 2.12383 D21 -2.98847 0.00005 0.00245 0.00085 0.00334 -2.98514 D22 0.00159 0.00002 -0.00034 -0.00046 -0.00079 0.00080 D23 1.34402 0.00001 0.00124 0.00167 0.00290 1.34692 D24 -1.94910 -0.00001 -0.00155 0.00037 -0.00122 -1.95033 D25 -0.00534 0.00005 0.00116 0.00193 0.00309 -0.00225 D26 -1.98021 0.00006 0.00254 0.00101 0.00340 -1.97681 D27 2.31643 0.00009 0.00061 0.00163 0.00218 2.31860 D28 1.97348 -0.00004 -0.00108 0.00131 0.00038 1.97386 D29 -0.00139 -0.00002 0.00029 0.00040 0.00069 -0.00070 D30 -1.98794 0.00000 -0.00164 0.00101 -0.00053 -1.98847 D31 -2.32612 -0.00001 0.00195 0.00145 0.00347 -2.32266 D32 1.98220 0.00001 0.00333 0.00053 0.00377 1.98597 D33 -0.00435 0.00003 0.00140 0.00115 0.00255 -0.00180 D34 0.32800 0.00002 0.00557 0.00422 0.00979 0.33779 D35 2.43965 0.00007 0.00641 0.00468 0.01114 2.45079 D36 -1.79286 0.00009 0.00671 0.00468 0.01139 -1.78147 D37 -2.56868 -0.00004 0.00985 0.00548 0.01527 -2.55341 D38 -0.45703 0.00001 0.01069 0.00594 0.01662 -0.44041 D39 1.59364 0.00002 0.01099 0.00594 0.01687 1.61051 D40 -2.93998 -0.00007 0.00486 0.00244 0.00721 -2.93277 D41 -0.00163 -0.00002 0.00034 0.00047 0.00081 -0.00082 D42 -0.00367 0.00002 0.00134 0.00167 0.00302 -0.00065 D43 2.93467 0.00007 -0.00318 -0.00030 -0.00338 2.93130 D44 0.63323 0.00007 -0.00302 -0.00410 -0.00706 0.62617 D45 2.76385 0.00006 -0.00257 -0.00359 -0.00613 2.75772 D46 -1.48620 0.00005 -0.00126 -0.00429 -0.00554 -1.49173 D47 -1.47966 0.00002 -0.00351 -0.00447 -0.00797 -1.48764 D48 0.65096 0.00001 -0.00306 -0.00396 -0.00704 0.64392 D49 2.68410 0.00000 -0.00176 -0.00466 -0.00645 2.67765 D50 2.76445 -0.00001 -0.00397 -0.00463 -0.00856 2.75589 D51 -1.38811 -0.00002 -0.00352 -0.00413 -0.00763 -1.39574 D52 0.64503 -0.00003 -0.00222 -0.00482 -0.00704 0.63799 D53 -1.13181 -0.00003 -0.00283 -0.00075 -0.00362 -1.13543 D54 3.01195 -0.00006 -0.00200 -0.00026 -0.00231 3.00965 D55 0.98847 -0.00002 -0.00320 -0.00009 -0.00329 0.98517 D56 3.02241 -0.00004 -0.00353 -0.00111 -0.00466 3.01775 D57 0.88299 -0.00007 -0.00270 -0.00062 -0.00335 0.87964 D58 -1.14050 -0.00003 -0.00390 -0.00044 -0.00433 -1.14483 D59 0.98782 -0.00001 -0.00422 -0.00069 -0.00491 0.98291 D60 -1.15161 -0.00004 -0.00339 -0.00020 -0.00359 -1.15520 D61 3.10809 0.00000 -0.00459 -0.00002 -0.00458 3.10352 D62 -0.57942 0.00002 -0.00748 -0.00621 -0.01369 -0.59312 D63 1.53718 0.00003 -0.00744 -0.00480 -0.01223 1.52496 D64 -2.72380 0.00004 -0.00549 -0.00509 -0.01059 -2.73440 D65 1.55005 0.00004 -0.00816 -0.00576 -0.01389 1.53616 D66 -2.61653 0.00006 -0.00812 -0.00436 -0.01243 -2.62895 D67 -0.59433 0.00007 -0.00617 -0.00465 -0.01079 -0.60512 D68 -2.71212 0.00007 -0.00626 -0.00608 -0.01238 -2.72449 D69 -0.59551 0.00008 -0.00623 -0.00468 -0.01091 -0.60642 D70 1.42668 0.00009 -0.00428 -0.00497 -0.00927 1.41741 D71 -2.04348 0.00016 0.00891 0.00753 0.01647 -2.02700 D72 -0.32680 0.00012 0.00747 0.00842 0.01594 -0.31085 D73 1.90868 0.00015 0.00953 0.00869 0.01830 1.92698 D74 2.10917 0.00005 0.00901 0.00736 0.01633 2.12550 D75 -2.45734 0.00002 0.00757 0.00825 0.01580 -2.44154 D76 -0.22186 0.00005 0.00963 0.00852 0.01817 -0.20370 D77 0.07987 0.00010 0.00896 0.00748 0.01646 0.09633 D78 1.79655 0.00007 0.00752 0.00836 0.01592 1.81248 D79 -2.25116 0.00010 0.00959 0.00864 0.01829 -2.23287 D80 1.13566 0.00002 0.00237 0.00015 0.00257 1.13822 D81 -3.01700 0.00000 0.00273 -0.00006 0.00270 -3.01430 D82 -0.98223 -0.00002 0.00327 -0.00046 0.00282 -0.97941 D83 -0.98217 -0.00002 0.00225 -0.00127 0.00099 -0.98118 D84 1.14836 -0.00004 0.00261 -0.00148 0.00112 1.14948 D85 -3.10006 -0.00006 0.00315 -0.00187 0.00124 -3.09881 D86 -3.00644 0.00003 0.00112 -0.00090 0.00028 -3.00616 D87 -0.87591 0.00001 0.00148 -0.00110 0.00041 -0.87550 D88 1.15886 -0.00001 0.00202 -0.00150 0.00053 1.15940 D89 -0.62593 -0.00007 0.00256 0.00378 0.00629 -0.61964 D90 1.48860 -0.00005 0.00281 0.00369 0.00650 1.49511 D91 -2.75442 -0.00004 0.00319 0.00342 0.00658 -2.74784 D92 -2.75754 -0.00005 0.00250 0.00352 0.00600 -2.75154 D93 -0.64300 -0.00003 0.00275 0.00344 0.00621 -0.63679 D94 1.39716 -0.00002 0.00313 0.00317 0.00628 1.40344 D95 1.49228 -0.00003 0.00121 0.00433 0.00553 1.49781 D96 -2.67637 -0.00001 0.00146 0.00424 0.00574 -2.67063 D97 -0.63621 -0.00001 0.00184 0.00398 0.00581 -0.63040 D98 2.55804 0.00003 -0.00948 -0.00503 -0.01443 2.54361 D99 -0.34105 0.00002 -0.00394 -0.00236 -0.00628 -0.34734 D100 0.44517 -0.00001 -0.01015 -0.00523 -0.01536 0.42981 D101 -2.45393 -0.00003 -0.00461 -0.00256 -0.00721 -2.46114 D102 -1.60613 -0.00003 -0.01053 -0.00501 -0.01548 -1.62161 D103 1.77796 -0.00005 -0.00500 -0.00234 -0.00734 1.77062 D104 0.00159 0.00002 -0.00034 -0.00046 -0.00079 0.00080 D105 -2.12093 -0.00001 0.00177 -0.00203 -0.00012 -2.12106 D106 1.95607 -0.00006 0.00029 -0.00262 -0.00229 1.95378 D107 2.99305 -0.00002 -0.00398 -0.00257 -0.00657 2.98649 D108 0.87053 -0.00005 -0.00188 -0.00415 -0.00590 0.86463 D109 -1.33565 -0.00010 -0.00336 -0.00474 -0.00806 -1.34371 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.063557 0.001800 NO RMS Displacement 0.013907 0.001200 NO Predicted change in Energy=-1.285143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.060643 -1.028361 -0.286281 2 6 0 -4.276601 -0.088909 -1.196655 3 6 0 -4.152255 1.324050 -0.603089 4 6 0 -5.299458 2.080756 -0.075916 5 6 0 -6.442453 1.084332 0.224411 6 6 0 -5.904492 -0.257878 0.751574 7 1 0 -5.717856 -1.674463 -0.896433 8 1 0 -5.012780 2.629327 0.844283 9 1 0 -7.137604 1.525339 0.960305 10 1 0 -6.747222 -0.891621 1.081930 11 6 0 -1.912493 -1.035442 -0.289734 12 6 0 -1.070662 -0.267207 0.751240 13 6 0 -0.520781 1.069304 0.221799 14 6 0 -1.655602 2.072992 -0.086228 15 6 0 -2.808967 1.320876 -0.606838 16 6 0 -2.694434 -0.093058 -1.199879 17 1 0 -1.254396 -1.680002 -0.900364 18 1 0 -1.695040 -0.068945 1.644746 19 1 0 0.175133 1.507285 0.958549 20 1 0 -1.937006 2.632291 0.828891 21 1 0 -1.309433 2.832465 -0.815181 22 1 0 0.068301 0.886513 -0.696804 23 1 0 -0.234728 -0.905020 1.090455 24 1 0 -2.609986 -1.720391 0.237761 25 1 0 -4.364675 -1.712865 0.244067 26 1 0 -5.285648 -0.067694 1.650492 27 1 0 -7.029820 0.908811 -0.696637 28 1 0 -5.639585 2.850059 -0.797356 29 1 0 -2.286802 -0.114508 -2.224462 30 1 0 -4.686973 -0.106386 -2.220602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525146 0.000000 3 C 2.541529 1.537607 0.000000 4 C 3.125363 2.647591 1.471934 0.000000 5 C 2.575592 2.843736 2.446881 1.545799 0.000000 6 C 1.543654 2.544440 2.721754 2.553432 1.539101 7 H 1.105289 2.163638 3.395326 3.866520 3.064683 8 H 3.828726 3.477958 2.130525 1.109000 2.194360 9 H 3.519819 3.929835 3.375948 2.181976 1.104202 10 H 2.176062 3.455468 3.805567 3.503092 2.175457 11 C 3.148159 2.703227 3.268321 4.607378 5.027754 12 C 4.192344 3.755546 3.723240 4.907120 5.564201 13 C 5.026797 4.178475 3.732685 4.893610 5.921691 14 C 4.610067 3.574423 2.657317 3.643879 4.897743 15 C 3.269818 2.118803 1.343296 2.657412 3.734855 16 C 2.703405 1.582176 2.118866 3.574201 4.178815 17 H 3.910147 3.428278 4.184529 5.584401 5.985198 18 H 3.997077 3.839064 3.609861 4.535826 5.087762 19 H 5.949155 5.197180 4.604191 5.600905 6.671603 20 H 4.939746 4.120858 2.944383 3.525472 4.802148 21 H 5.409000 4.181392 3.225203 4.126970 5.521287 22 H 5.490112 4.481013 4.244210 5.533946 6.578578 23 H 5.019967 4.715257 4.814962 5.993894 6.575971 24 H 2.599855 2.738045 3.514860 4.666944 4.749152 25 H 1.110940 2.172710 3.160008 3.920175 3.484517 26 H 2.173614 3.020740 2.880999 2.756177 2.167733 27 H 2.792612 2.970804 2.908875 2.180115 1.106407 28 H 3.954556 3.264154 2.139766 1.108147 2.192349 29 H 3.505120 2.239720 2.859758 4.302503 4.970274 30 H 2.175147 1.103258 2.224504 3.123845 3.236912 6 7 8 9 10 6 C 0.000000 7 H 2.181163 0.000000 8 H 3.023193 4.695725 0.000000 9 H 2.178072 3.962562 2.397316 0.000000 10 H 1.104970 2.363547 3.932154 2.451304 0.000000 11 C 4.198212 3.906048 4.932373 5.951636 5.027598 12 C 4.833839 5.127534 4.892735 6.329669 5.720365 13 C 5.570137 5.982331 4.795749 6.673507 6.584346 14 C 4.918124 5.585854 3.527890 5.607807 6.006506 15 C 3.730955 4.185398 2.945265 4.608127 4.822544 16 C 3.760294 3.425493 4.118824 5.198785 4.719051 17 H 5.135633 4.463465 5.978257 6.953304 5.892552 18 H 4.307312 5.021785 4.350725 5.712416 5.149572 19 H 6.334074 6.949230 5.309094 7.312760 7.327276 20 H 4.909176 5.984956 3.075814 5.318725 5.968263 21 H 5.754955 6.305014 4.063234 6.231252 6.858381 22 H 6.251535 6.330724 5.588357 7.421535 7.264778 23 H 5.716630 5.882555 5.948276 7.319377 6.512513 24 H 3.640978 3.308679 5.006129 5.617487 4.303045 25 H 2.178437 1.770117 4.431132 4.322974 2.655746 26 H 1.107787 3.042259 2.828135 2.538475 1.771529 27 H 2.173670 2.904217 3.066441 1.771209 2.546511 28 H 3.482619 4.526284 1.771041 2.662389 4.331137 29 H 4.686686 3.996155 4.937285 6.030101 5.606378 30 H 3.215452 2.296739 4.121140 4.334315 3.970886 11 12 13 14 15 11 C 0.000000 12 C 1.543532 0.000000 13 C 2.574585 1.539136 0.000000 14 C 3.125663 2.553437 1.545991 0.000000 15 C 2.540956 2.718104 2.446574 1.472062 0.000000 16 C 1.525740 2.544371 2.845527 2.647860 1.537539 17 H 1.105178 2.181179 3.058778 3.861184 3.392362 18 H 2.173388 1.107930 2.167781 2.754219 2.870900 19 H 3.518786 2.178028 1.104049 2.182470 3.374914 20 H 3.834604 3.027155 2.194808 1.108804 2.131066 21 H 3.949744 3.481185 2.192267 1.108153 2.139372 22 H 2.789832 2.173738 1.106464 2.179995 2.911261 23 H 2.176425 1.104834 2.175855 3.503145 3.802910 24 H 1.110811 2.178284 3.485317 3.924993 3.162633 25 H 2.599431 3.632860 4.745154 4.667000 3.513951 26 H 4.009886 4.314460 5.102733 4.558066 3.627342 27 H 5.489328 6.244271 6.575475 5.532643 4.241870 28 H 5.407958 5.743740 5.514701 4.120881 3.222902 29 H 2.175179 3.218247 3.241055 3.123398 2.224790 30 H 3.505586 4.683525 4.970385 4.300518 2.858009 16 17 18 19 20 16 C 0.000000 17 H 2.163749 0.000000 18 H 3.015172 3.044217 0.000000 19 H 3.931199 3.957007 2.540259 0.000000 20 H 3.480967 4.695971 2.832109 2.396577 0.000000 21 H 3.259586 4.513606 3.823364 2.665737 1.771127 22 H 2.974113 2.894471 3.083039 1.771147 3.065411 23 H 3.457609 2.367209 1.771658 2.450429 3.934302 24 H 2.173052 1.770476 2.354571 4.323692 4.443892 25 H 2.738332 3.314308 3.433850 5.611570 5.011585 26 H 3.852226 5.035613 3.590612 5.725336 4.379310 27 H 4.478009 6.332375 5.907449 7.416816 5.588772 28 H 4.183047 6.305708 5.481230 6.220707 4.049839 29 H 1.102903 2.295620 3.914465 4.338536 4.121920 30 H 2.238809 4.000236 4.888147 6.029180 4.935796 21 22 23 24 25 21 H 0.000000 22 H 2.387236 0.000000 23 H 4.330731 2.548668 0.000000 24 H 4.850631 3.852607 2.652125 0.000000 25 H 5.578220 5.224297 4.292487 1.754717 0.000000 26 H 5.504612 5.923266 5.150393 3.447663 2.352193 27 H 6.036334 7.098156 7.256511 5.226924 3.855011 28 H 4.330225 6.037019 6.846673 5.580229 4.850798 29 H 3.409688 2.980318 3.978014 2.957339 3.600825 30 H 4.692529 5.091213 5.605658 3.600338 2.959602 26 27 28 29 30 26 H 0.000000 27 H 3.082971 0.000000 28 H 3.824985 2.389842 0.000000 29 H 4.900055 5.087008 4.697494 0.000000 30 H 3.917305 2.973554 3.416675 2.400188 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574410 -1.522865 0.078860 2 6 0 0.791096 -0.614044 1.020419 3 6 0 0.669969 0.818850 0.476011 4 6 0 1.819121 1.591221 -0.023472 5 6 0 2.960622 0.603670 -0.356957 6 6 0 2.420787 -0.718479 -0.930830 7 1 0 2.229782 -2.190929 0.666943 8 1 0 1.534441 2.171858 -0.924416 9 1 0 3.657373 1.068601 -1.076429 10 1 0 3.262718 -1.341969 -1.282074 11 6 0 -1.573749 -1.524208 0.078854 12 6 0 -2.413049 -0.718825 -0.935751 13 6 0 -2.961067 0.599572 -0.360909 14 6 0 -1.824753 1.589881 -0.017152 15 6 0 -0.673325 0.818046 0.478277 16 6 0 -0.791079 -0.615360 1.021884 17 1 0 -2.233682 -2.188300 0.666126 18 1 0 -1.787343 -0.490905 -1.821219 19 1 0 -3.655382 1.064094 -1.082759 20 1 0 -1.541338 2.180007 -0.912068 21 1 0 -2.170326 2.324300 0.737309 22 1 0 -3.551477 0.386178 0.550212 23 1 0 -3.249776 -1.342955 -1.297702 24 1 0 -0.876935 -2.191777 -0.471331 25 1 0 0.877771 -2.187301 -0.475582 26 1 0 1.803266 -0.496132 -1.823254 27 1 0 3.546669 0.395270 0.558060 28 1 0 2.159868 2.334449 0.724521 29 1 0 -1.199859 -0.671516 2.044693 30 1 0 1.200325 -0.667728 2.043565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7414134 0.7172251 0.6055646 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 420.2685692704 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000645 -0.000053 0.000328 Ang= -0.08 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) = 0.108380363986E-01 A.U. after 10 cycles NFock= 9 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 -0.000294104 -0.000021961 0.000070390 2 6 0.000118708 0.000391379 -0.000026231 3 6 -0.000255318 -0.000427959 -0.000200227 4 6 0.000082991 0.000286788 0.000178291 5 6 0.000019552 0.000088616 -0.000082154 6 6 0.000220389 -0.000162600 -0.000121383 7 1 0.000027070 -0.000036618 0.000036151 8 1 -0.000030661 -0.000011661 -0.000118978 9 1 -0.000083308 -0.000002838 -0.000008045 10 1 0.000008844 0.000012430 0.000074652 11 6 0.000181879 0.000121949 -0.000071911 12 6 -0.000288548 -0.000095706 -0.000108364 13 6 -0.000024728 0.000082153 -0.000136879 14 6 -0.000067288 0.000145573 0.000112567 15 6 0.000231938 -0.000263424 -0.000175050 16 6 0.000026273 0.000221016 0.000361601 17 1 -0.000004220 -0.000084280 0.000053284 18 1 0.000091109 -0.000065985 0.000038298 19 1 0.000087310 0.000050697 0.000023571 20 1 0.000018021 -0.000021881 -0.000086928 21 1 -0.000019149 0.000025405 0.000051390 22 1 0.000030125 0.000021024 0.000052034 23 1 0.000012768 -0.000010351 0.000044616 24 1 -0.000045495 -0.000114189 0.000001292 25 1 0.000038347 -0.000071923 -0.000001571 26 1 -0.000036527 -0.000039088 0.000036610 27 1 -0.000018740 0.000031291 0.000014722 28 1 0.000022250 -0.000016850 0.000023928 29 1 -0.000097351 -0.000012990 -0.000079395 30 1 0.000047861 -0.000018015 0.000043717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427959 RMS 0.000127532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271727 RMS 0.000051320 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 25 26 27 DE= -1.77D-05 DEPred=-1.29D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D+00 3.0873D-01 Trust test= 1.37D+00 RLast= 1.03D-01 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 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00337 0.00857 0.01316 0.01587 Eigenvalues --- 0.02079 0.02178 0.02386 0.03158 0.03407 Eigenvalues --- 0.03760 0.03810 0.04126 0.04740 0.05247 Eigenvalues --- 0.05419 0.05544 0.05805 0.05909 0.05945 Eigenvalues --- 0.06137 0.06151 0.06282 0.06552 0.06712 Eigenvalues --- 0.06959 0.07047 0.07082 0.07922 0.08153 Eigenvalues --- 0.08201 0.08957 0.09072 0.09103 0.09129 Eigenvalues --- 0.09151 0.09311 0.09351 0.09507 0.09541 Eigenvalues --- 0.09655 0.09870 0.10541 0.12362 0.12635 Eigenvalues --- 0.12647 0.12969 0.17279 0.18473 0.19275 Eigenvalues --- 0.19661 0.21807 0.23322 0.30984 0.33010 Eigenvalues --- 0.33968 0.36172 0.36852 0.36968 0.37218 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37234 0.37245 0.37289 Eigenvalues --- 0.37527 0.37782 0.38621 0.41148 0.41523 Eigenvalues --- 0.42063 0.42664 0.45008 0.45273 0.46322 Eigenvalues --- 0.46460 0.46575 0.51803 0.81326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.30086171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49874 -0.71439 0.14150 0.13808 -0.06393 Iteration 1 RMS(Cart)= 0.00276830 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88211 0.00018 0.00049 -0.00002 0.00046 2.88257 R2 2.91708 -0.00009 -0.00032 -0.00008 -0.00041 2.91668 R3 2.08869 -0.00001 -0.00026 0.00005 -0.00020 2.08849 R4 2.09937 0.00007 0.00033 -0.00008 0.00025 2.09962 R5 2.90566 -0.00027 -0.00073 -0.00044 -0.00118 2.90447 R6 2.98988 0.00005 0.00112 -0.00075 0.00037 2.99025 R7 2.08486 -0.00006 0.00040 -0.00037 0.00003 2.08488 R8 2.78155 0.00006 0.00025 0.00000 0.00025 2.78180 R9 2.53846 0.00008 0.00005 0.00044 0.00049 2.53895 R10 2.92114 0.00005 -0.00010 0.00010 0.00000 2.92114 R11 2.09571 -0.00011 -0.00047 -0.00006 -0.00053 2.09518 R12 2.09409 -0.00003 0.00001 -0.00014 -0.00013 2.09396 R13 2.90848 0.00020 0.00027 0.00022 0.00050 2.90898 R14 2.08664 0.00005 -0.00001 0.00006 0.00005 2.08669 R15 2.09081 -0.00001 0.00020 -0.00009 0.00011 2.09092 R16 2.08809 0.00001 0.00012 -0.00002 0.00010 2.08819 R17 2.09341 0.00000 -0.00010 -0.00003 -0.00013 2.09329 R18 2.91685 -0.00008 -0.00037 -0.00004 -0.00041 2.91645 R19 2.88323 0.00003 0.00015 -0.00024 -0.00010 2.88313 R20 2.08848 0.00002 -0.00008 0.00005 -0.00003 2.08846 R21 2.09913 0.00010 0.00040 -0.00003 0.00037 2.09950 R22 2.90855 0.00019 0.00026 0.00022 0.00049 2.90904 R23 2.09368 -0.00003 -0.00016 -0.00011 -0.00028 2.09341 R24 2.08783 0.00003 0.00016 0.00005 0.00020 2.08804 R25 2.92150 0.00001 -0.00010 0.00002 -0.00007 2.92143 R26 2.08635 0.00009 0.00014 0.00012 0.00026 2.08661 R27 2.09091 -0.00003 0.00017 -0.00015 0.00002 2.09093 R28 2.78179 0.00003 0.00018 -0.00004 0.00012 2.78192 R29 2.09534 -0.00009 -0.00045 0.00003 -0.00042 2.09492 R30 2.09411 -0.00002 0.00008 -0.00016 -0.00008 2.09403 R31 2.90553 -0.00021 -0.00071 -0.00029 -0.00101 2.90452 R32 2.08418 0.00004 0.00058 -0.00016 0.00042 2.08461 A1 1.95508 -0.00006 0.00007 -0.00042 -0.00038 1.95470 A2 1.91371 0.00003 0.00012 0.00019 0.00032 1.91403 A3 1.92031 0.00001 -0.00042 -0.00003 -0.00044 1.91987 A4 1.91545 0.00005 0.00023 0.00013 0.00036 1.91581 A5 1.90608 0.00001 0.00009 0.00036 0.00046 1.90654 A6 1.85028 -0.00004 -0.00009 -0.00021 -0.00031 1.84997 A7 1.95755 0.00002 -0.00039 0.00040 -0.00001 1.95754 A8 2.11026 -0.00002 0.00037 -0.00015 0.00024 2.11050 A9 1.93160 0.00000 0.00011 -0.00020 -0.00010 1.93150 A10 1.49304 0.00001 -0.00027 0.00025 -0.00002 1.49302 A11 1.98550 -0.00002 0.00041 0.00024 0.00066 1.98616 A12 1.94984 0.00001 -0.00028 -0.00037 -0.00065 1.94919 A13 2.15034 0.00016 0.00126 0.00039 0.00164 2.15198 A14 1.64850 0.00001 0.00029 -0.00020 0.00010 1.64859 A15 2.46801 -0.00017 -0.00157 -0.00038 -0.00194 2.46607 A16 1.89072 -0.00011 -0.00091 -0.00019 -0.00111 1.88961 A17 1.92837 0.00003 0.00039 -0.00011 0.00028 1.92865 A18 1.94222 0.00003 0.00002 0.00017 0.00020 1.94242 A19 1.92707 0.00007 0.00054 0.00009 0.00063 1.92770 A20 1.92520 0.00002 0.00021 0.00003 0.00025 1.92546 A21 1.85057 -0.00003 -0.00021 0.00001 -0.00020 1.85037 A22 1.95006 0.00000 0.00047 -0.00027 0.00020 1.95026 A23 1.91509 0.00002 0.00008 0.00032 0.00040 1.91549 A24 1.91035 0.00000 -0.00025 0.00008 -0.00017 1.91018 A25 1.91779 0.00000 -0.00002 0.00010 0.00009 1.91789 A26 1.90958 0.00001 -0.00012 0.00000 -0.00012 1.90947 A27 1.85870 -0.00003 -0.00020 -0.00024 -0.00044 1.85826 A28 1.97802 0.00004 -0.00013 0.00010 -0.00004 1.97798 A29 1.90886 0.00000 0.00022 0.00003 0.00025 1.90911 A30 1.90274 0.00000 0.00012 0.00029 0.00042 1.90316 A31 1.91346 -0.00001 -0.00016 -0.00016 -0.00031 1.91314 A32 1.90020 -0.00001 0.00034 0.00000 0.00034 1.90054 A33 1.85659 -0.00003 -0.00041 -0.00029 -0.00070 1.85589 A34 1.95455 -0.00007 0.00012 -0.00037 -0.00029 1.95426 A35 1.91573 0.00004 0.00022 -0.00007 0.00015 1.91588 A36 1.90615 0.00001 0.00001 0.00047 0.00049 1.90664 A37 1.91327 0.00005 0.00019 0.00031 0.00051 1.91377 A38 1.92019 0.00002 -0.00029 0.00005 -0.00024 1.91996 A39 1.85111 -0.00005 -0.00027 -0.00038 -0.00065 1.85046 A40 1.97692 0.00006 -0.00025 0.00038 0.00011 1.97704 A41 1.90244 0.00000 0.00043 0.00025 0.00069 1.90312 A42 1.90963 -0.00001 0.00015 -0.00016 0.00000 1.90963 A43 1.90008 -0.00001 0.00042 0.00002 0.00044 1.90052 A44 1.91409 -0.00001 -0.00026 -0.00022 -0.00047 1.91362 A45 1.85677 -0.00003 -0.00050 -0.00031 -0.00082 1.85595 A46 1.94985 -0.00002 0.00063 -0.00030 0.00032 1.95017 A47 1.91785 0.00003 -0.00002 0.00015 0.00014 1.91799 A48 1.90958 0.00001 -0.00013 0.00002 -0.00011 1.90946 A49 1.91569 0.00001 -0.00024 0.00021 -0.00002 1.91567 A50 1.90990 0.00001 -0.00011 0.00018 0.00007 1.90997 A51 1.85872 -0.00003 -0.00018 -0.00025 -0.00043 1.85829 A52 1.89008 -0.00008 -0.00061 0.00004 -0.00060 1.88948 A53 1.92765 0.00007 0.00049 -0.00006 0.00043 1.92808 A54 1.92485 0.00000 0.00000 0.00016 0.00017 1.92502 A55 1.92918 0.00001 0.00016 -0.00024 -0.00008 1.92910 A56 1.94151 0.00004 0.00030 0.00019 0.00050 1.94200 A57 1.85093 -0.00004 -0.00031 -0.00008 -0.00040 1.85053 A58 2.46755 -0.00012 -0.00125 -0.00049 -0.00172 2.46583 A59 1.64862 -0.00001 0.00011 -0.00019 -0.00008 1.64854 A60 2.15065 0.00013 0.00099 0.00046 0.00145 2.15209 A61 2.10936 0.00002 0.00042 0.00010 0.00055 2.10990 A62 1.49303 -0.00001 -0.00013 0.00014 0.00001 1.49303 A63 1.95146 -0.00004 -0.00091 -0.00072 -0.00163 1.94983 A64 1.95637 0.00004 0.00021 0.00056 0.00076 1.95713 A65 1.93129 0.00001 0.00033 -0.00019 0.00013 1.93142 A66 1.98639 -0.00003 -0.00001 0.00026 0.00027 1.98666 D1 0.31850 -0.00006 -0.00235 -0.00119 -0.00353 0.31498 D2 2.03591 -0.00004 -0.00277 -0.00068 -0.00345 2.03246 D3 -1.91933 -0.00004 -0.00268 -0.00166 -0.00433 -1.92366 D4 2.44950 -0.00002 -0.00193 -0.00117 -0.00310 2.44640 D5 -2.11628 0.00000 -0.00235 -0.00067 -0.00302 -2.11930 D6 0.21167 0.00000 -0.00226 -0.00165 -0.00391 0.20776 D7 -1.80518 -0.00003 -0.00222 -0.00134 -0.00355 -1.80873 D8 -0.08778 -0.00002 -0.00264 -0.00083 -0.00347 -0.09125 D9 2.24017 -0.00002 -0.00255 -0.00181 -0.00435 2.23581 D10 0.58346 0.00001 0.00181 0.00117 0.00297 0.58643 D11 2.72411 0.00002 0.00167 0.00106 0.00272 2.72684 D12 -1.53572 -0.00001 0.00138 0.00089 0.00226 -1.53346 D13 -1.54655 -0.00002 0.00146 0.00112 0.00257 -1.54398 D14 0.59411 0.00000 0.00132 0.00100 0.00232 0.59643 D15 2.61746 -0.00004 0.00102 0.00084 0.00187 2.61933 D16 2.71529 -0.00001 0.00139 0.00110 0.00248 2.71777 D17 -1.42724 0.00001 0.00125 0.00099 0.00223 -1.42501 D18 0.59611 -0.00003 0.00095 0.00082 0.00177 0.59788 D19 -0.86210 0.00001 0.00032 0.00083 0.00117 -0.86093 D20 2.12383 0.00000 0.00007 -0.00013 -0.00004 2.12379 D21 -2.98514 0.00002 0.00010 0.00082 0.00092 -2.98422 D22 0.00080 0.00001 -0.00015 -0.00014 -0.00030 0.00050 D23 1.34692 0.00001 0.00049 0.00109 0.00158 1.34850 D24 -1.95033 0.00000 0.00023 0.00013 0.00037 -1.94996 D25 -0.00225 0.00001 0.00094 0.00030 0.00123 -0.00102 D26 -1.97681 -0.00003 0.00070 -0.00047 0.00024 -1.97656 D27 2.31860 0.00000 0.00084 -0.00075 0.00010 2.31871 D28 1.97386 0.00004 0.00037 0.00089 0.00125 1.97511 D29 -0.00070 -0.00001 0.00013 0.00012 0.00026 -0.00044 D30 -1.98847 0.00003 0.00028 -0.00015 0.00012 -1.98835 D31 -2.32266 0.00002 0.00068 0.00122 0.00189 -2.32076 D32 1.98597 -0.00003 0.00045 0.00045 0.00091 1.98688 D33 -0.00180 0.00001 0.00059 0.00017 0.00076 -0.00104 D34 0.33779 -0.00002 0.00150 -0.00045 0.00106 0.33885 D35 2.45079 0.00002 0.00182 -0.00052 0.00130 2.45210 D36 -1.78147 0.00001 0.00182 -0.00047 0.00135 -1.78012 D37 -2.55341 -0.00005 0.00139 0.00100 0.00241 -2.55100 D38 -0.44041 -0.00002 0.00172 0.00093 0.00266 -0.43775 D39 1.61051 -0.00002 0.00172 0.00098 0.00270 1.61321 D40 -2.93277 -0.00004 0.00075 0.00145 0.00222 -2.93055 D41 -0.00082 -0.00001 0.00016 0.00015 0.00030 -0.00052 D42 -0.00065 0.00001 0.00102 0.00030 0.00132 0.00067 D43 2.93130 0.00004 0.00042 -0.00100 -0.00059 2.93070 D44 0.62617 0.00000 -0.00120 0.00013 -0.00108 0.62508 D45 2.75772 0.00002 -0.00085 0.00030 -0.00055 2.75717 D46 -1.49173 0.00000 -0.00119 0.00025 -0.00095 -1.49269 D47 -1.48764 -0.00001 -0.00143 0.00032 -0.00111 -1.48875 D48 0.64392 0.00001 -0.00108 0.00050 -0.00058 0.64334 D49 2.67765 -0.00002 -0.00142 0.00044 -0.00098 2.67667 D50 2.75589 -0.00002 -0.00163 0.00024 -0.00139 2.75449 D51 -1.39574 0.00000 -0.00128 0.00041 -0.00087 -1.39661 D52 0.63799 -0.00003 -0.00162 0.00036 -0.00126 0.63672 D53 -1.13543 0.00000 -0.00034 -0.00068 -0.00101 -1.13644 D54 3.00965 -0.00003 -0.00041 -0.00067 -0.00108 3.00857 D55 0.98517 0.00002 -0.00003 -0.00023 -0.00026 0.98491 D56 3.01775 -0.00003 -0.00074 -0.00098 -0.00172 3.01603 D57 0.87964 -0.00005 -0.00082 -0.00097 -0.00179 0.87785 D58 -1.14483 -0.00001 -0.00043 -0.00053 -0.00097 -1.14580 D59 0.98291 0.00000 -0.00042 -0.00075 -0.00117 0.98174 D60 -1.15520 -0.00003 -0.00050 -0.00074 -0.00124 -1.15644 D61 3.10352 0.00002 -0.00011 -0.00031 -0.00042 3.10309 D62 -0.59312 -0.00001 -0.00181 -0.00077 -0.00257 -0.59569 D63 1.52496 0.00002 -0.00114 -0.00031 -0.00144 1.52351 D64 -2.73440 -0.00002 -0.00142 -0.00063 -0.00204 -2.73644 D65 1.53616 0.00004 -0.00134 -0.00067 -0.00201 1.53414 D66 -2.62895 0.00007 -0.00067 -0.00022 -0.00089 -2.62984 D67 -0.60512 0.00002 -0.00094 -0.00053 -0.00148 -0.60660 D68 -2.72449 0.00000 -0.00153 -0.00090 -0.00243 -2.72692 D69 -0.60642 0.00003 -0.00086 -0.00044 -0.00130 -0.60772 D70 1.41741 -0.00002 -0.00114 -0.00076 -0.00189 1.41552 D71 -2.02700 0.00003 0.00259 0.00056 0.00314 -2.02387 D72 -0.31085 0.00005 0.00276 0.00116 0.00392 -0.30694 D73 1.92698 0.00006 0.00319 0.00181 0.00499 1.93197 D74 2.12550 -0.00001 0.00210 0.00068 0.00278 2.12828 D75 -2.44154 0.00001 0.00227 0.00129 0.00356 -2.43797 D76 -0.20370 0.00003 0.00270 0.00194 0.00463 -0.19906 D77 0.09633 0.00001 0.00248 0.00093 0.00341 0.09973 D78 1.81248 0.00004 0.00265 0.00154 0.00419 1.81666 D79 -2.23287 0.00005 0.00308 0.00219 0.00526 -2.22761 D80 1.13822 -0.00001 0.00009 0.00023 0.00032 1.13855 D81 -3.01430 0.00001 0.00020 0.00040 0.00060 -3.01370 D82 -0.97941 -0.00001 -0.00010 0.00020 0.00010 -0.97931 D83 -0.98118 -0.00004 -0.00059 -0.00035 -0.00094 -0.98212 D84 1.14948 -0.00003 -0.00048 -0.00018 -0.00066 1.14882 D85 -3.09881 -0.00004 -0.00078 -0.00039 -0.00116 -3.09997 D86 -3.00616 0.00001 -0.00008 0.00013 0.00005 -3.00611 D87 -0.87550 0.00002 0.00004 0.00030 0.00033 -0.87516 D88 1.15940 0.00001 -0.00027 0.00010 -0.00017 1.15922 D89 -0.61964 0.00001 0.00099 -0.00023 0.00077 -0.61887 D90 1.49511 0.00001 0.00110 -0.00054 0.00056 1.49566 D91 -2.74784 0.00001 0.00101 -0.00058 0.00044 -2.74741 D92 -2.75154 -0.00002 0.00075 -0.00036 0.00040 -2.75114 D93 -0.63679 -0.00001 0.00086 -0.00068 0.00018 -0.63661 D94 1.40344 -0.00002 0.00078 -0.00072 0.00006 1.40351 D95 1.49781 0.00001 0.00117 -0.00029 0.00089 1.49870 D96 -2.67063 0.00001 0.00128 -0.00060 0.00067 -2.66996 D97 -0.63040 0.00001 0.00119 -0.00064 0.00055 -0.62984 D98 2.54361 0.00006 -0.00148 -0.00048 -0.00197 2.54164 D99 -0.34734 0.00005 -0.00059 0.00118 0.00058 -0.34676 D100 0.42981 0.00002 -0.00179 -0.00027 -0.00207 0.42774 D101 -2.46114 0.00001 -0.00091 0.00138 0.00048 -2.46066 D102 -1.62161 0.00004 -0.00169 -0.00014 -0.00184 -1.62345 D103 1.77062 0.00003 -0.00081 0.00152 0.00071 1.77133 D104 0.00080 0.00001 -0.00015 -0.00014 -0.00030 0.00050 D105 -2.12106 -0.00001 -0.00058 -0.00041 -0.00101 -2.12207 D106 1.95378 -0.00004 -0.00121 -0.00084 -0.00206 1.95173 D107 2.98649 -0.00001 -0.00095 -0.00125 -0.00220 2.98428 D108 0.86463 -0.00003 -0.00138 -0.00151 -0.00292 0.86171 D109 -1.34371 -0.00006 -0.00201 -0.00195 -0.00396 -1.34768 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.011432 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-2.136935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061100 -1.028595 -0.286758 2 6 0 -4.276756 -0.089758 -1.197913 3 6 0 -4.152617 1.323129 -0.605755 4 6 0 -5.298358 2.081600 -0.077569 5 6 0 -6.440380 1.085162 0.226393 6 6 0 -5.900985 -0.256946 0.753124 7 1 0 -5.720586 -1.673130 -0.895920 8 1 0 -5.009735 2.631847 0.840684 9 1 0 -7.134244 1.526380 0.963418 10 1 0 -6.743053 -0.889819 1.086991 11 6 0 -1.911629 -1.036012 -0.291733 12 6 0 -1.073525 -0.267602 0.751798 13 6 0 -0.523101 1.069847 0.224535 14 6 0 -1.657453 2.073242 -0.085969 15 6 0 -2.809071 1.320077 -0.609110 16 6 0 -2.694392 -0.093688 -1.201147 17 1 0 -1.251131 -1.678244 -0.902200 18 1 0 -1.699587 -0.070933 1.644296 19 1 0 0.170912 1.507887 0.963245 20 1 0 -1.941450 2.632409 0.828160 21 1 0 -1.309928 2.833087 -0.813827 22 1 0 0.068679 0.887886 -0.692509 23 1 0 -0.237616 -0.904711 1.092749 24 1 0 -2.608595 -1.723898 0.233046 25 1 0 -4.365067 -1.714947 0.241386 26 1 0 -5.279598 -0.066547 1.650156 27 1 0 -7.029964 0.908943 -0.693175 28 1 0 -5.639800 2.849612 -0.799656 29 1 0 -2.288354 -0.115821 -2.226588 30 1 0 -4.686474 -0.108807 -2.222109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525390 0.000000 3 C 2.541201 1.536981 0.000000 4 C 3.126238 2.648327 1.472067 0.000000 5 C 2.575598 2.844355 2.446009 1.545800 0.000000 6 C 1.543438 2.544134 2.720290 2.553822 1.539366 7 H 1.105182 2.164004 3.394155 3.866002 3.063635 8 H 3.830482 3.478544 2.130629 1.108721 2.194614 9 H 3.519767 3.930457 3.375458 2.182293 1.104231 10 H 2.176100 3.455938 3.804325 3.503238 2.175498 11 C 3.149483 2.703773 3.268973 4.608178 5.027666 12 C 4.190282 3.754157 3.722121 4.904673 5.559601 13 C 5.025764 4.178273 3.731879 4.890602 5.917299 14 C 4.609395 3.574317 2.656820 3.640924 4.893901 15 C 3.269832 2.118590 1.343553 2.656878 3.733585 16 C 2.703972 1.582373 2.118556 3.574206 4.178515 17 H 3.913652 3.430035 4.185061 5.585382 5.986522 18 H 3.993225 3.836705 3.608808 4.533141 5.081547 19 H 5.947285 5.196617 4.603130 5.596906 6.665646 20 H 4.937429 4.119323 2.942718 3.520307 4.795464 21 H 5.409406 4.182417 3.225546 4.124849 5.518953 22 H 5.491098 4.482636 4.244561 5.532466 6.576561 23 H 5.018404 4.714439 4.814085 5.991561 6.571487 24 H 2.601619 2.738762 3.517380 4.670452 4.751151 25 H 1.111070 2.172699 3.161122 3.922568 3.485364 26 H 2.173687 3.019558 2.879310 2.756796 2.168168 27 H 2.792070 2.971922 2.908319 2.180036 1.106466 28 H 3.954548 3.264414 2.139968 1.108077 2.192485 29 H 3.504885 2.238882 2.858872 4.301984 4.969789 30 H 2.175302 1.103272 2.224419 3.125914 3.239893 6 7 8 9 10 6 C 0.000000 7 H 2.181161 0.000000 8 H 3.024420 4.696160 0.000000 9 H 2.178394 3.961366 2.398053 0.000000 10 H 1.105023 2.364518 3.932835 2.450779 0.000000 11 C 4.196859 3.908851 4.932932 5.951215 5.026421 12 C 4.827472 5.126954 4.889628 6.324197 5.713411 13 C 5.564298 5.982741 4.790550 6.667951 6.578140 14 C 4.913392 5.585730 3.522573 5.603170 6.001575 15 C 3.728620 4.185506 2.943733 4.606791 4.820437 16 C 3.758732 3.427193 4.118061 5.198293 4.718163 17 H 5.136275 4.469462 5.978430 6.954219 5.894040 18 H 4.298899 5.018781 4.348321 5.705304 5.139816 19 H 6.326668 6.948749 5.302586 7.305180 7.318964 20 H 4.902236 5.982640 3.068311 5.310998 5.960577 21 H 5.751647 6.306079 4.057891 6.228060 6.855070 22 H 6.247990 6.333701 5.584117 7.418346 7.261305 23 H 5.710402 5.882876 5.945073 7.313713 6.505457 24 H 3.641738 3.310835 5.010709 5.619541 4.303330 25 H 2.178689 1.769928 4.435017 4.323872 2.655316 26 H 1.107719 3.042710 2.830088 2.539436 1.771054 27 H 2.173861 2.902184 3.066340 1.770989 2.546930 28 H 3.482822 4.524488 1.770626 2.663219 4.331276 29 H 4.685051 3.997012 4.935965 6.029561 5.605642 30 H 3.216985 2.296796 4.122666 4.337395 3.973618 11 12 13 14 15 11 C 0.000000 12 C 1.543317 0.000000 13 C 2.574720 1.539397 0.000000 14 C 3.126405 2.553895 1.545952 0.000000 15 C 2.541119 2.717520 2.446066 1.472127 0.000000 16 C 1.525689 2.543904 2.846205 2.648481 1.537007 17 H 1.105165 2.181092 3.058032 3.860697 3.391608 18 H 2.173602 1.107784 2.168229 2.755554 2.871184 19 H 3.519002 2.178462 1.104186 2.182521 3.374593 20 H 3.835670 3.028068 2.194921 1.108582 2.130898 21 H 3.950261 3.481572 2.192330 1.108113 2.139752 22 H 2.789915 2.173891 1.106473 2.180021 2.911218 23 H 2.176315 1.104942 2.175816 3.503358 3.802418 24 H 1.111009 2.178610 3.486312 3.927431 3.164680 25 H 2.600870 3.631746 4.745110 4.667839 3.515087 26 H 4.006746 4.305639 5.093923 4.551128 3.623605 27 H 5.490115 6.241104 6.573230 5.530657 4.241702 28 H 5.408819 5.742378 5.513360 4.119610 3.223168 29 H 2.175394 3.220191 3.244986 3.126065 2.224677 30 H 3.505114 4.682173 4.970811 4.301093 2.857992 16 17 18 19 20 16 C 0.000000 17 H 2.164067 0.000000 18 H 3.014414 3.044536 0.000000 19 H 3.931870 3.956453 2.540723 0.000000 20 H 3.480893 4.696000 2.834191 2.396847 0.000000 21 H 3.260792 4.512580 3.824596 2.665902 1.770654 22 H 2.976031 2.893249 3.083303 1.770981 3.065357 23 H 3.457667 2.367570 1.771087 2.450366 3.935006 24 H 2.172983 1.770191 2.355889 4.324730 4.447095 25 H 2.738711 3.317489 3.431577 5.610958 5.011760 26 H 3.848891 5.033949 3.580019 5.714784 4.370729 27 H 4.478894 6.334993 5.902275 7.413170 5.583706 28 H 4.183258 6.306537 5.479759 6.218716 4.046573 29 H 1.103126 2.295866 3.915661 4.342748 4.123663 30 H 2.238523 4.000859 4.885899 6.029460 4.934933 21 22 23 24 25 21 H 0.000000 22 H 2.387275 0.000000 23 H 4.330822 2.548404 0.000000 24 H 4.852689 3.853033 2.651735 0.000000 25 H 5.579603 5.225419 4.291521 1.756515 0.000000 26 H 5.498852 5.916341 5.141479 3.448083 2.353344 27 H 6.036199 7.098674 7.253610 5.228598 3.854851 28 H 4.329926 6.037100 6.845417 5.583160 4.852207 29 H 3.413103 2.986039 3.980687 2.956056 3.600117 30 H 4.694578 5.093579 5.604827 3.599151 2.958344 26 27 28 29 30 26 H 0.000000 27 H 3.083271 0.000000 28 H 3.825612 2.389580 0.000000 29 H 4.896848 5.087668 4.697033 0.000000 30 H 3.917655 2.977482 3.418252 2.398134 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574408 -1.523547 0.078103 2 6 0 0.791114 -0.615681 1.020993 3 6 0 0.670564 0.817435 0.478816 4 6 0 1.818445 1.591567 -0.021257 5 6 0 2.958672 0.603997 -0.359018 6 6 0 2.416985 -0.717580 -0.933175 7 1 0 2.231907 -2.190536 0.664827 8 1 0 1.531926 2.174410 -0.919847 9 1 0 3.654221 1.069392 -1.079397 10 1 0 3.258058 -1.340116 -1.288311 11 6 0 -1.575075 -1.524378 0.079821 12 6 0 -2.410485 -0.717919 -0.936812 13 6 0 -2.958625 0.601322 -0.363323 14 6 0 -1.822476 1.590731 -0.016616 15 6 0 -0.672987 0.817150 0.480784 16 6 0 -0.791258 -0.616327 1.022583 17 1 0 -2.237553 -2.186279 0.666676 18 1 0 -1.783095 -0.491303 -1.821239 19 1 0 -3.650955 1.066578 -1.086816 20 1 0 -1.536363 2.181115 -0.910226 21 1 0 -2.169142 2.325231 0.737206 22 1 0 -3.551727 0.388468 0.546185 23 1 0 -3.247387 -1.340837 -1.300771 24 1 0 -0.879025 -2.194861 -0.468183 25 1 0 0.877470 -2.189391 -0.474533 26 1 0 1.796922 -0.494394 -1.823540 27 1 0 3.546940 0.394257 0.554337 28 1 0 2.160767 2.332954 0.727739 29 1 0 -1.198392 -0.673667 2.046224 30 1 0 1.199741 -0.671644 2.044273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7394222 0.7178921 0.6061381 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 420.2949510635 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000333 -0.000031 0.000129 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) = 0.108350964868E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 -0.000050888 0.000013991 0.000046275 2 6 0.000004074 0.000088950 -0.000084530 3 6 0.000039403 -0.000019179 -0.000050918 4 6 0.000051603 0.000024024 0.000025184 5 6 -0.000039813 0.000024846 -0.000041916 6 6 0.000033379 -0.000073960 -0.000076347 7 1 -0.000006826 -0.000024065 0.000000642 8 1 -0.000006051 0.000010579 -0.000012506 9 1 -0.000029696 -0.000009575 0.000000241 10 1 0.000012471 0.000003748 0.000039241 11 6 0.000006730 0.000079292 -0.000021171 12 6 -0.000044125 -0.000027674 -0.000066714 13 6 0.000023109 0.000030838 -0.000052115 14 6 -0.000033211 -0.000023903 -0.000028410 15 6 -0.000025538 -0.000012829 -0.000020125 16 6 0.000040838 -0.000013098 0.000074481 17 1 0.000006885 -0.000044503 0.000019243 18 1 0.000011339 -0.000011036 0.000029281 19 1 0.000023363 0.000002655 0.000005514 20 1 0.000000437 0.000005751 0.000017284 21 1 -0.000019446 0.000006968 0.000016476 22 1 0.000002608 0.000011453 0.000046419 23 1 0.000003320 -0.000007393 0.000016655 24 1 0.000011687 -0.000029887 -0.000002757 25 1 -0.000014869 -0.000021731 -0.000001053 26 1 0.000009327 0.000005006 0.000023253 27 1 0.000003983 0.000017919 0.000030591 28 1 0.000006285 -0.000013777 -0.000003112 29 1 -0.000024550 0.000006793 0.000015521 30 1 0.000004175 -0.000000203 0.000055375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088950 RMS 0.000032186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067437 RMS 0.000014515 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 25 26 27 28 DE= -2.94D-06 DEPred=-2.14D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D+00 6.7131D-02 Trust test= 1.38D+00 RLast= 2.24D-02 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 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00335 0.00841 0.01305 0.01587 Eigenvalues --- 0.02077 0.02188 0.02365 0.03152 0.03460 Eigenvalues --- 0.03648 0.03792 0.04121 0.04740 0.05029 Eigenvalues --- 0.05250 0.05458 0.05546 0.05863 0.05915 Eigenvalues --- 0.06134 0.06146 0.06285 0.06551 0.06712 Eigenvalues --- 0.06958 0.07058 0.07115 0.07907 0.08130 Eigenvalues --- 0.08200 0.08998 0.09079 0.09104 0.09129 Eigenvalues --- 0.09150 0.09311 0.09329 0.09504 0.09538 Eigenvalues --- 0.09665 0.09868 0.10529 0.12360 0.12629 Eigenvalues --- 0.12647 0.12972 0.17296 0.18422 0.19083 Eigenvalues --- 0.19393 0.21806 0.23439 0.31023 0.33388 Eigenvalues --- 0.33598 0.35908 0.36781 0.36901 0.37214 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37233 0.37269 0.37344 Eigenvalues --- 0.37388 0.37679 0.38332 0.41161 0.41533 Eigenvalues --- 0.42038 0.42727 0.44291 0.45230 0.46413 Eigenvalues --- 0.46449 0.46595 0.51334 0.81414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.00087104D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24258 -0.25853 0.00573 0.01884 -0.00862 Iteration 1 RMS(Cart)= 0.00134768 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88257 0.00007 0.00007 0.00013 0.00019 2.88276 R2 2.91668 -0.00004 -0.00009 -0.00008 -0.00018 2.91650 R3 2.08849 0.00002 -0.00001 0.00004 0.00002 2.08851 R4 2.09962 0.00000 0.00004 -0.00003 0.00000 2.09962 R5 2.90447 -0.00004 -0.00022 0.00002 -0.00020 2.90427 R6 2.99025 0.00003 0.00003 0.00023 0.00025 2.99051 R7 2.08488 -0.00005 0.00000 -0.00014 -0.00014 2.08474 R8 2.78180 -0.00001 0.00004 -0.00001 0.00003 2.78183 R9 2.53895 -0.00005 0.00011 -0.00017 -0.00006 2.53889 R10 2.92114 0.00004 0.00003 0.00006 0.00008 2.92122 R11 2.09518 -0.00001 -0.00010 0.00001 -0.00009 2.09509 R12 2.09396 -0.00001 -0.00004 -0.00001 -0.00004 2.09392 R13 2.90898 0.00006 0.00012 0.00003 0.00015 2.90913 R14 2.08669 0.00001 0.00003 0.00001 0.00004 2.08674 R15 2.09092 -0.00003 -0.00001 -0.00008 -0.00009 2.09083 R16 2.08819 0.00000 0.00000 0.00000 0.00000 2.08820 R17 2.09329 0.00002 -0.00001 0.00007 0.00005 2.09334 R18 2.91645 -0.00002 -0.00008 -0.00005 -0.00014 2.91631 R19 2.88313 0.00000 -0.00004 -0.00001 -0.00006 2.88308 R20 2.08846 0.00002 0.00002 0.00003 0.00005 2.08851 R21 2.09950 0.00001 0.00006 -0.00003 0.00003 2.09953 R22 2.90904 0.00004 0.00012 0.00000 0.00012 2.90916 R23 2.09341 0.00002 -0.00005 0.00005 0.00001 2.09341 R24 2.08804 0.00001 0.00003 0.00003 0.00006 2.08809 R25 2.92143 0.00001 0.00001 0.00001 0.00002 2.92145 R26 2.08661 0.00002 0.00007 0.00001 0.00008 2.08669 R27 2.09093 -0.00004 -0.00003 -0.00010 -0.00013 2.09080 R28 2.78192 -0.00002 0.00002 -0.00004 -0.00002 2.78189 R29 2.09492 0.00002 -0.00007 0.00008 0.00001 2.09492 R30 2.09403 -0.00001 -0.00003 -0.00002 -0.00005 2.09398 R31 2.90452 -0.00002 -0.00019 0.00004 -0.00016 2.90437 R32 2.08461 -0.00002 0.00008 -0.00009 0.00000 2.08460 A1 1.95470 -0.00001 -0.00019 0.00007 -0.00015 1.95454 A2 1.91403 0.00001 0.00008 0.00008 0.00017 1.91420 A3 1.91987 0.00001 0.00001 0.00003 0.00005 1.91992 A4 1.91581 0.00000 0.00008 -0.00003 0.00006 1.91587 A5 1.90654 0.00000 0.00012 -0.00007 0.00006 1.90661 A6 1.84997 -0.00001 -0.00009 -0.00009 -0.00019 1.84978 A7 1.95754 0.00001 0.00009 -0.00012 -0.00004 1.95750 A8 2.11050 0.00000 0.00012 -0.00005 0.00008 2.11058 A9 1.93150 -0.00001 -0.00007 -0.00002 -0.00008 1.93142 A10 1.49302 -0.00001 0.00001 -0.00007 -0.00006 1.49296 A11 1.98616 0.00000 0.00003 0.00002 0.00006 1.98622 A12 1.94919 0.00002 -0.00017 0.00023 0.00006 1.94924 A13 2.15198 0.00001 0.00032 -0.00002 0.00029 2.15228 A14 1.64859 0.00002 0.00000 0.00007 0.00008 1.64867 A15 2.46607 -0.00003 -0.00035 -0.00010 -0.00043 2.46564 A16 1.88961 0.00000 -0.00022 0.00009 -0.00015 1.88946 A17 1.92865 0.00000 0.00007 0.00005 0.00012 1.92877 A18 1.94242 0.00000 0.00003 -0.00012 -0.00008 1.94234 A19 1.92770 0.00001 0.00012 0.00002 0.00014 1.92785 A20 1.92546 -0.00001 0.00006 -0.00005 0.00002 1.92548 A21 1.85037 0.00000 -0.00006 0.00001 -0.00005 1.85031 A22 1.95026 -0.00002 -0.00002 -0.00014 -0.00017 1.95009 A23 1.91549 0.00001 0.00008 0.00014 0.00023 1.91572 A24 1.91018 0.00000 0.00000 0.00007 0.00006 1.91024 A25 1.91789 0.00000 0.00004 -0.00003 0.00001 1.91790 A26 1.90947 0.00001 0.00002 0.00006 0.00008 1.90954 A27 1.85826 -0.00001 -0.00012 -0.00009 -0.00022 1.85804 A28 1.97798 0.00001 -0.00008 -0.00003 -0.00013 1.97786 A29 1.90911 0.00001 0.00007 0.00014 0.00022 1.90933 A30 1.90316 0.00000 0.00009 -0.00002 0.00008 1.90324 A31 1.91314 0.00000 0.00002 0.00006 0.00008 1.91323 A32 1.90054 0.00000 0.00006 -0.00006 0.00001 1.90054 A33 1.85589 -0.00001 -0.00016 -0.00011 -0.00027 1.85562 A34 1.95426 -0.00001 -0.00018 0.00015 -0.00007 1.95419 A35 1.91588 0.00000 0.00003 -0.00012 -0.00008 1.91580 A36 1.90664 0.00000 0.00014 -0.00004 0.00011 1.90675 A37 1.91377 0.00002 0.00013 0.00011 0.00026 1.91403 A38 1.91996 0.00001 0.00006 0.00006 0.00013 1.92009 A39 1.85046 -0.00002 -0.00017 -0.00019 -0.00036 1.85010 A40 1.97704 0.00002 -0.00003 0.00006 0.00000 1.97704 A41 1.90312 0.00000 0.00013 0.00000 0.00014 1.90326 A42 1.90963 0.00000 0.00001 0.00005 0.00006 1.90969 A43 1.90052 0.00000 0.00008 -0.00003 0.00005 1.90057 A44 1.91362 0.00000 -0.00001 0.00001 0.00001 1.91363 A45 1.85595 -0.00001 -0.00018 -0.00010 -0.00029 1.85567 A46 1.95017 -0.00002 -0.00002 -0.00010 -0.00013 1.95003 A47 1.91799 0.00001 0.00006 -0.00009 -0.00002 1.91796 A48 1.90946 0.00001 0.00002 0.00007 0.00009 1.90955 A49 1.91567 0.00002 0.00001 0.00010 0.00011 1.91578 A50 1.90997 0.00001 0.00005 0.00012 0.00017 1.91014 A51 1.85829 -0.00001 -0.00012 -0.00010 -0.00022 1.85808 A52 1.88948 0.00001 -0.00012 0.00017 0.00003 1.88951 A53 1.92808 0.00001 0.00007 -0.00008 -0.00001 1.92807 A54 1.92502 0.00000 0.00007 0.00006 0.00013 1.92516 A55 1.92910 -0.00001 -0.00001 -0.00001 -0.00001 1.92908 A56 1.94200 0.00000 0.00009 -0.00009 0.00001 1.94201 A57 1.85053 0.00000 -0.00010 -0.00005 -0.00014 1.85039 A58 2.46583 -0.00002 -0.00032 -0.00016 -0.00047 2.46535 A59 1.64854 0.00001 -0.00002 0.00006 0.00004 1.64858 A60 2.15209 0.00001 0.00029 0.00006 0.00034 2.15243 A61 2.10990 0.00002 0.00020 0.00014 0.00035 2.11025 A62 1.49303 -0.00002 0.00001 -0.00007 -0.00006 1.49297 A63 1.94983 -0.00001 -0.00038 -0.00002 -0.00040 1.94944 A64 1.95713 0.00001 0.00025 -0.00004 0.00019 1.95732 A65 1.93142 -0.00001 -0.00003 0.00002 -0.00001 1.93141 A66 1.98666 0.00000 -0.00002 -0.00006 -0.00007 1.98659 D1 0.31498 0.00000 -0.00153 -0.00016 -0.00169 0.31329 D2 2.03246 -0.00001 -0.00139 -0.00036 -0.00175 2.03071 D3 -1.92366 0.00000 -0.00160 -0.00007 -0.00167 -1.92533 D4 2.44640 0.00000 -0.00150 -0.00010 -0.00160 2.44480 D5 -2.11930 -0.00001 -0.00137 -0.00029 -0.00166 -2.12096 D6 0.20776 0.00000 -0.00157 -0.00001 -0.00158 0.20618 D7 -1.80873 0.00000 -0.00157 -0.00014 -0.00170 -1.81044 D8 -0.09125 -0.00001 -0.00143 -0.00033 -0.00176 -0.09301 D9 2.23581 0.00000 -0.00164 -0.00005 -0.00168 2.23413 D10 0.58643 0.00001 0.00159 0.00027 0.00186 0.58828 D11 2.72684 0.00002 0.00161 0.00043 0.00204 2.72888 D12 -1.53346 0.00001 0.00151 0.00037 0.00188 -1.53158 D13 -1.54398 -0.00001 0.00156 0.00014 0.00170 -1.54227 D14 0.59643 0.00000 0.00158 0.00030 0.00189 0.59832 D15 2.61933 -0.00001 0.00148 0.00024 0.00173 2.62105 D16 2.71777 0.00001 0.00156 0.00030 0.00186 2.71963 D17 -1.42501 0.00002 0.00158 0.00047 0.00204 -1.42296 D18 0.59788 0.00001 0.00148 0.00041 0.00188 0.59977 D19 -0.86093 0.00000 0.00026 -0.00002 0.00025 -0.86069 D20 2.12379 0.00000 0.00009 -0.00021 -0.00011 2.12367 D21 -2.98422 0.00001 0.00010 0.00009 0.00019 -2.98402 D22 0.00050 0.00001 -0.00007 -0.00010 -0.00017 0.00033 D23 1.34850 0.00000 0.00028 -0.00013 0.00015 1.34865 D24 -1.94996 -0.00001 0.00010 -0.00032 -0.00021 -1.95017 D25 -0.00102 0.00000 0.00025 0.00022 0.00047 -0.00055 D26 -1.97656 -0.00001 -0.00008 0.00028 0.00022 -1.97634 D27 2.31871 0.00000 -0.00003 0.00038 0.00036 2.31906 D28 1.97511 0.00000 0.00039 0.00002 0.00039 1.97550 D29 -0.00044 0.00000 0.00006 0.00009 0.00015 -0.00029 D30 -1.98835 0.00001 0.00011 0.00018 0.00029 -1.98807 D31 -2.32076 0.00000 0.00042 0.00003 0.00044 -2.32032 D32 1.98688 -0.00001 0.00009 0.00010 0.00019 1.98707 D33 -0.00104 0.00000 0.00014 0.00020 0.00033 -0.00071 D34 0.33885 -0.00001 0.00077 0.00015 0.00092 0.33978 D35 2.45210 0.00001 0.00082 0.00026 0.00108 2.45318 D36 -1.78012 0.00000 0.00082 0.00022 0.00104 -1.77908 D37 -2.55100 -0.00001 0.00094 0.00043 0.00137 -2.54963 D38 -0.43775 0.00000 0.00099 0.00054 0.00153 -0.43622 D39 1.61321 0.00000 0.00099 0.00050 0.00149 1.61471 D40 -2.93055 0.00000 0.00033 0.00031 0.00065 -2.92990 D41 -0.00052 -0.00001 0.00007 0.00010 0.00017 -0.00034 D42 0.00067 0.00000 0.00024 0.00008 0.00031 0.00098 D43 2.93070 0.00000 -0.00002 -0.00013 -0.00016 2.93054 D44 0.62508 0.00000 -0.00066 -0.00007 -0.00073 0.62435 D45 2.75717 0.00000 -0.00056 -0.00011 -0.00067 2.75650 D46 -1.49269 0.00000 -0.00066 -0.00010 -0.00076 -1.49345 D47 -1.48875 -0.00001 -0.00068 -0.00020 -0.00088 -1.48962 D48 0.64334 -0.00001 -0.00058 -0.00023 -0.00081 0.64253 D49 2.67667 -0.00001 -0.00068 -0.00023 -0.00091 2.67576 D50 2.75449 -0.00001 -0.00072 -0.00019 -0.00091 2.75358 D51 -1.39661 -0.00001 -0.00063 -0.00022 -0.00085 -1.39746 D52 0.63672 -0.00001 -0.00073 -0.00022 -0.00094 0.63578 D53 -1.13644 0.00000 -0.00059 -0.00010 -0.00068 -1.13712 D54 3.00857 -0.00001 -0.00063 -0.00031 -0.00094 3.00763 D55 0.98491 0.00000 -0.00048 -0.00018 -0.00066 0.98425 D56 3.01603 -0.00001 -0.00071 -0.00016 -0.00087 3.01516 D57 0.87785 -0.00002 -0.00075 -0.00037 -0.00112 0.87673 D58 -1.14580 -0.00001 -0.00060 -0.00024 -0.00085 -1.14665 D59 0.98174 0.00000 -0.00059 -0.00007 -0.00066 0.98108 D60 -1.15644 -0.00001 -0.00064 -0.00028 -0.00091 -1.15735 D61 3.10309 0.00000 -0.00049 -0.00015 -0.00064 3.10245 D62 -0.59569 0.00000 -0.00154 0.00005 -0.00149 -0.59718 D63 1.52351 0.00000 -0.00137 0.00006 -0.00132 1.52220 D64 -2.73644 -0.00001 -0.00151 -0.00004 -0.00155 -2.73798 D65 1.53414 0.00002 -0.00148 0.00022 -0.00127 1.53288 D66 -2.62984 0.00002 -0.00131 0.00022 -0.00110 -2.63094 D67 -0.60660 0.00001 -0.00145 0.00013 -0.00133 -0.60793 D68 -2.72692 -0.00001 -0.00159 -0.00010 -0.00169 -2.72861 D69 -0.60772 0.00000 -0.00142 -0.00009 -0.00152 -0.60923 D70 1.41552 -0.00002 -0.00156 -0.00019 -0.00174 1.41377 D71 -2.02387 0.00001 0.00135 0.00015 0.00151 -2.02236 D72 -0.30694 0.00001 0.00163 0.00011 0.00174 -0.30520 D73 1.93197 0.00001 0.00177 0.00001 0.00178 1.93375 D74 2.12828 0.00000 0.00135 0.00012 0.00148 2.12976 D75 -2.43797 0.00000 0.00162 0.00008 0.00170 -2.43627 D76 -0.19906 0.00000 0.00177 -0.00002 0.00175 -0.19731 D77 0.09973 0.00001 0.00145 0.00024 0.00169 0.10143 D78 1.81666 0.00000 0.00172 0.00020 0.00192 1.81858 D79 -2.22761 0.00000 0.00187 0.00010 0.00196 -2.22565 D80 1.13855 -0.00001 0.00047 -0.00016 0.00030 1.13885 D81 -3.01370 0.00000 0.00050 -0.00016 0.00033 -3.01336 D82 -0.97931 -0.00001 0.00040 -0.00029 0.00011 -0.97920 D83 -0.98212 -0.00001 0.00027 -0.00018 0.00008 -0.98203 D84 1.14882 -0.00001 0.00030 -0.00019 0.00012 1.14894 D85 -3.09997 -0.00002 0.00020 -0.00031 -0.00011 -3.10008 D86 -3.00611 0.00000 0.00045 -0.00005 0.00039 -3.00571 D87 -0.87516 0.00001 0.00048 -0.00005 0.00042 -0.87474 D88 1.15922 0.00000 0.00038 -0.00018 0.00020 1.15942 D89 -0.61887 0.00000 0.00060 -0.00010 0.00050 -0.61836 D90 1.49566 0.00001 0.00055 -0.00006 0.00050 1.49616 D91 -2.74741 0.00000 0.00052 -0.00013 0.00039 -2.74701 D92 -2.75114 0.00000 0.00053 0.00001 0.00054 -2.75060 D93 -0.63661 0.00000 0.00049 0.00005 0.00054 -0.63607 D94 1.40351 0.00000 0.00045 -0.00002 0.00043 1.40394 D95 1.49870 0.00000 0.00065 0.00000 0.00065 1.49934 D96 -2.66996 0.00001 0.00060 0.00004 0.00064 -2.66932 D97 -0.62984 0.00000 0.00057 -0.00003 0.00054 -0.62931 D98 2.54164 0.00002 -0.00080 0.00008 -0.00072 2.54092 D99 -0.34676 0.00002 -0.00044 0.00035 -0.00009 -0.34685 D100 0.42774 0.00001 -0.00081 0.00009 -0.00072 0.42702 D101 -2.46066 0.00001 -0.00044 0.00035 -0.00009 -2.46075 D102 -1.62345 0.00002 -0.00074 0.00021 -0.00053 -1.62399 D103 1.77133 0.00002 -0.00038 0.00047 0.00009 1.77142 D104 0.00050 0.00001 -0.00007 -0.00010 -0.00017 0.00033 D105 -2.12207 -0.00001 -0.00033 -0.00021 -0.00055 -2.12262 D106 1.95173 -0.00001 -0.00048 -0.00016 -0.00064 1.95109 D107 2.98428 0.00000 -0.00036 -0.00029 -0.00065 2.98363 D108 0.86171 -0.00002 -0.00062 -0.00041 -0.00103 0.86068 D109 -1.34768 -0.00002 -0.00077 -0.00035 -0.00112 -1.34880 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006377 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-2.244503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061398 -1.028603 -0.287156 2 6 0 -4.276875 -0.090011 -1.198580 3 6 0 -4.152686 1.322906 -0.606780 4 6 0 -5.298111 2.081792 -0.078458 5 6 0 -6.439706 1.085335 0.227274 6 6 0 -5.899280 -0.256504 0.753870 7 1 0 -5.722195 -1.672199 -0.895913 8 1 0 -5.008942 2.633114 0.838920 9 1 0 -7.132907 1.526596 0.964931 10 1 0 -6.740637 -0.889146 1.089971 11 6 0 -1.911201 -1.036190 -0.292683 12 6 0 -1.074821 -0.267743 0.752096 13 6 0 -0.523857 1.069916 0.225741 14 6 0 -1.658068 2.073139 -0.085884 15 6 0 -2.809172 1.319798 -0.609868 16 6 0 -2.694375 -0.093930 -1.201758 17 1 0 -1.249429 -1.677244 -0.903060 18 1 0 -1.702067 -0.071355 1.643829 19 1 0 0.169271 1.507855 0.965407 20 1 0 -1.942894 2.632416 0.827923 21 1 0 -1.310124 2.833016 -0.813469 22 1 0 0.069198 0.888274 -0.690461 23 1 0 -0.239284 -0.904707 1.094319 24 1 0 -2.607632 -1.725577 0.230870 25 1 0 -4.365640 -1.716070 0.239901 26 1 0 -5.276224 -0.065535 1.649658 27 1 0 -7.030424 0.908701 -0.691430 28 1 0 -5.640182 2.848945 -0.801125 29 1 0 -2.288709 -0.115999 -2.227346 30 1 0 -4.686588 -0.109339 -2.222691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525492 0.000000 3 C 2.541163 1.536875 0.000000 4 C 3.126362 2.648457 1.472083 0.000000 5 C 2.575482 2.844704 2.445924 1.545845 0.000000 6 C 1.543346 2.544008 2.719649 2.553782 1.539447 7 H 1.105194 2.164226 3.393760 3.865297 3.062738 8 H 3.831315 3.478900 2.130696 1.108674 2.194725 9 H 3.519646 3.930792 3.375423 2.182518 1.104254 10 H 2.176182 3.456328 3.803895 3.503224 2.175633 11 C 3.150211 2.704129 3.269289 4.608564 5.027781 12 C 4.189481 3.753648 3.721553 4.903703 5.557719 13 C 5.025547 4.178428 3.731688 4.889778 5.915869 14 C 4.609118 3.574278 2.656559 3.640061 4.892636 15 C 3.269809 2.118560 1.343522 2.656661 3.733170 16 C 2.704239 1.582508 2.118512 3.574214 4.178552 17 H 3.915505 3.431044 4.185401 5.585887 5.987359 18 H 3.991258 3.835267 3.607595 4.531429 5.078365 19 H 5.946632 5.196559 4.602748 5.595652 6.663478 20 H 4.936753 4.118955 2.942171 3.518834 4.793282 21 H 5.409358 4.182583 3.225416 4.124150 5.518164 22 H 5.491820 4.483701 4.245022 5.532362 6.576237 23 H 5.017630 4.714155 4.813597 5.990518 6.569419 24 H 2.602901 2.739484 3.518821 4.672303 4.752477 25 H 1.111071 2.172826 3.161897 3.923596 3.485653 26 H 2.173683 3.018569 2.877780 2.756425 2.168264 27 H 2.791710 2.972652 2.908626 2.180088 1.106420 28 H 3.954052 3.264053 2.139908 1.108054 2.192524 29 H 3.504995 2.238713 2.858513 4.301686 4.969823 30 H 2.175275 1.103196 2.224308 3.126139 3.240833 6 7 8 9 10 6 C 0.000000 7 H 2.181131 0.000000 8 H 3.024869 4.696179 0.000000 9 H 2.178492 3.960447 2.398227 0.000000 10 H 1.105025 2.365192 3.932952 2.450575 0.000000 11 C 4.196183 3.910507 4.933591 5.951107 5.025615 12 C 4.824472 5.127037 4.888743 6.321815 5.709795 13 C 5.561787 5.983312 4.789109 6.665921 6.575193 14 C 4.911242 5.585770 3.520964 5.601499 5.999189 15 C 3.727368 4.185638 2.943259 4.606240 4.819263 16 C 3.757968 3.428143 4.118052 5.198193 4.717692 17 H 5.136635 4.472774 5.978931 6.954803 5.894627 18 H 4.294520 5.017412 4.347120 5.701612 5.134465 19 H 6.323371 6.948858 5.300575 7.302202 7.314913 20 H 4.899421 5.982009 3.066067 5.308281 5.957214 21 H 5.749959 6.306355 4.056057 6.226897 6.853323 22 H 6.246546 6.335492 5.583097 7.417418 7.259683 23 H 5.707156 5.883229 5.943992 7.310952 6.501373 24 H 3.642341 3.312551 5.013403 5.620818 4.303417 25 H 2.178657 1.769813 4.437123 4.324155 2.654624 26 H 1.107747 3.043056 2.830450 2.539883 1.770900 27 H 2.173955 2.900744 3.066262 1.770828 2.547473 28 H 3.482665 4.522881 1.770535 2.663793 4.331347 29 H 4.684401 3.997912 4.935512 6.029512 5.605534 30 H 3.217482 2.296813 4.122914 4.338398 3.975039 11 12 13 14 15 11 C 0.000000 12 C 1.543246 0.000000 13 C 2.574718 1.539462 0.000000 14 C 3.126463 2.553843 1.545963 0.000000 15 C 2.541188 2.717205 2.446088 1.472115 0.000000 16 C 1.525658 2.543759 2.846654 2.648640 1.536924 17 H 1.105193 2.180991 3.057374 3.860069 3.391315 18 H 2.173643 1.107787 2.168329 2.755485 2.870564 19 H 3.518994 2.178535 1.104229 2.182642 3.374608 20 H 3.836071 3.028237 2.194925 1.108585 2.130880 21 H 3.950097 3.481531 2.192417 1.108087 2.139725 22 H 2.789941 2.173965 1.106406 2.180107 2.911652 23 H 2.176321 1.104972 2.175901 3.503340 3.802236 24 H 1.111025 2.178639 3.486679 3.928390 3.165717 25 H 2.601952 3.631733 4.745653 4.668532 3.515849 26 H 4.004777 4.300964 5.089379 4.547207 3.620905 27 H 5.490723 6.239950 6.572868 5.530353 4.242006 28 H 5.409074 5.741842 5.513272 4.119548 3.223273 29 H 2.175358 3.220810 3.246341 3.126642 2.224551 30 H 3.505247 4.681806 4.971297 4.301289 2.858028 16 17 18 19 20 16 C 0.000000 17 H 2.164249 0.000000 18 H 3.013727 3.044734 0.000000 19 H 3.932275 3.955848 2.540879 0.000000 20 H 3.480990 4.695782 2.834445 2.396828 0.000000 21 H 3.260970 4.511557 3.824565 2.666282 1.770538 22 H 2.977160 2.892379 3.083371 1.770817 3.065296 23 H 3.457861 2.367854 1.770924 2.450303 3.935034 24 H 2.173067 1.769985 2.356471 4.325022 4.448647 25 H 2.739132 3.319433 3.430849 5.611192 5.012465 26 H 3.846729 5.032797 3.574167 5.709393 4.366380 27 H 4.479622 6.336544 5.899604 7.412132 5.582346 28 H 4.183156 6.306781 5.478567 6.218432 4.046062 29 H 1.103124 2.295936 3.915627 4.344218 4.124081 30 H 2.238628 4.001726 4.884546 6.029814 4.934706 21 22 23 24 25 21 H 0.000000 22 H 2.387400 0.000000 23 H 4.330926 2.548603 0.000000 24 H 4.853343 3.853114 2.651122 0.000000 25 H 5.580318 5.226468 4.291289 1.758057 0.000000 26 H 5.495320 5.912651 5.136475 3.448200 2.353899 27 H 6.036531 7.099651 7.252374 5.229832 3.854590 28 H 4.330104 6.037673 6.844875 5.584588 4.852582 29 H 3.413702 2.988361 3.981916 2.955550 3.600164 30 H 4.695090 5.095141 5.604791 3.599200 2.957862 26 27 28 29 30 26 H 0.000000 27 H 3.083350 0.000000 28 H 3.825310 2.389425 0.000000 29 H 4.894788 5.088507 4.696527 0.000000 30 H 3.917228 2.979048 3.417841 2.397893 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574496 -1.523764 0.077953 2 6 0 0.791189 -0.616267 1.021354 3 6 0 0.670755 0.817009 0.479876 4 6 0 1.818398 1.591524 -0.020192 5 6 0 2.958052 0.603926 -0.360010 6 6 0 2.415131 -0.717178 -0.934306 7 1 0 2.233248 -2.190028 0.664119 8 1 0 1.531369 2.175662 -0.917720 9 1 0 3.652966 1.069464 -1.080945 10 1 0 3.255394 -1.339430 -1.291854 11 6 0 -1.575714 -1.524362 0.080370 12 6 0 -2.409340 -0.717476 -0.937279 13 6 0 -2.957815 0.601947 -0.364355 14 6 0 -1.821660 1.590911 -0.016358 15 6 0 -0.672766 0.816856 0.481642 16 6 0 -0.791318 -0.616689 1.022965 17 1 0 -2.239522 -2.185129 0.667052 18 1 0 -1.780781 -0.491047 -1.820928 19 1 0 -3.649232 1.067395 -1.088664 20 1 0 -1.534682 2.181563 -0.909518 21 1 0 -2.168610 2.325323 0.737381 22 1 0 -3.552175 0.389310 0.544301 23 1 0 -3.245970 -1.340009 -1.302609 24 1 0 -0.880320 -2.196352 -0.466653 25 1 0 0.877714 -2.190538 -0.473758 26 1 0 1.793385 -0.493172 -1.823327 27 1 0 3.547470 0.393507 0.552390 28 1 0 2.161482 2.331810 0.729511 29 1 0 -1.198039 -0.674156 2.046761 30 1 0 1.199853 -0.672802 2.044505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387120 0.7181249 0.6063736 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 420.3055812892 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 -0.000021 0.000060 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) = 0.108348247583E-01 A.U. after 8 cycles NFock= 7 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 0.000013640 0.000006321 0.000028349 2 6 0.000009867 0.000011301 -0.000041549 3 6 0.000000812 0.000039000 -0.000011429 4 6 0.000009508 -0.000013578 0.000000291 5 6 -0.000022801 0.000008029 -0.000001037 6 6 -0.000012053 -0.000030811 -0.000038699 7 1 -0.000002042 -0.000003267 -0.000009218 8 1 -0.000002980 0.000006387 0.000003664 9 1 -0.000000454 -0.000005227 -0.000002520 10 1 0.000010085 0.000002736 0.000016204 11 6 -0.000028113 0.000038275 -0.000002646 12 6 0.000010014 -0.000009119 -0.000029521 13 6 0.000004148 0.000014628 -0.000006186 14 6 0.000002821 -0.000026279 -0.000032602 15 6 0.000010469 0.000012830 0.000013514 16 6 0.000002228 -0.000044058 0.000024804 17 1 -0.000000630 -0.000019733 0.000000561 18 1 -0.000000961 -0.000001260 0.000017824 19 1 -0.000002108 0.000000669 -0.000001411 20 1 -0.000001679 0.000000525 0.000021923 21 1 -0.000004771 0.000007274 0.000004429 22 1 -0.000000577 0.000003244 0.000015934 23 1 0.000001703 -0.000001860 -0.000000782 24 1 0.000004953 -0.000001007 -0.000004101 25 1 -0.000010813 -0.000005830 -0.000006986 26 1 0.000011938 0.000010363 0.000010669 27 1 0.000005632 0.000008610 0.000011056 28 1 -0.000004017 -0.000005135 -0.000009526 29 1 -0.000005120 0.000003474 0.000008183 30 1 0.000001301 -0.000006501 0.000020809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044058 RMS 0.000014958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023100 RMS 0.000005563 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 25 26 27 28 29 DE= -2.72D-07 DEPred=-2.24D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.17D-02 DXMaxT set to 3.00D+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 1 0 1 0 Eigenvalues --- 0.00057 0.00342 0.00772 0.01240 0.01577 Eigenvalues --- 0.01853 0.02062 0.02342 0.03104 0.03363 Eigenvalues --- 0.03689 0.03802 0.04122 0.04568 0.05207 Eigenvalues --- 0.05314 0.05477 0.05564 0.05858 0.05969 Eigenvalues --- 0.06133 0.06146 0.06295 0.06547 0.06712 Eigenvalues --- 0.06932 0.07062 0.07147 0.07886 0.08073 Eigenvalues --- 0.08199 0.08943 0.08980 0.09088 0.09134 Eigenvalues --- 0.09167 0.09314 0.09372 0.09503 0.09601 Eigenvalues --- 0.09690 0.09867 0.10532 0.12360 0.12625 Eigenvalues --- 0.12647 0.13003 0.17892 0.18535 0.18665 Eigenvalues --- 0.19323 0.21801 0.23804 0.31238 0.32929 Eigenvalues --- 0.33707 0.35913 0.36567 0.36880 0.37096 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37233 0.37242 0.37275 Eigenvalues --- 0.37452 0.37722 0.38252 0.41136 0.41522 Eigenvalues --- 0.42019 0.42661 0.44002 0.45228 0.46251 Eigenvalues --- 0.46446 0.46629 0.51621 0.81615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.75472103D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28598 -0.24804 -0.08405 0.06620 -0.02010 Iteration 1 RMS(Cart)= 0.00029635 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88276 0.00001 0.00003 0.00001 0.00004 2.88280 R2 2.91650 -0.00001 -0.00003 -0.00004 -0.00007 2.91644 R3 2.08851 0.00001 0.00003 -0.00001 0.00002 2.08854 R4 2.09962 -0.00001 -0.00003 0.00001 -0.00002 2.09960 R5 2.90427 0.00001 -0.00003 0.00000 -0.00003 2.90425 R6 2.99051 -0.00001 -0.00002 -0.00003 -0.00005 2.99046 R7 2.08474 -0.00002 -0.00008 0.00000 -0.00008 2.08465 R8 2.78183 0.00000 -0.00001 0.00001 -0.00001 2.78183 R9 2.53889 0.00001 -0.00001 0.00003 0.00002 2.53891 R10 2.92122 0.00001 0.00002 0.00002 0.00004 2.92126 R11 2.09509 0.00001 0.00001 -0.00001 0.00000 2.09509 R12 2.09392 0.00000 -0.00003 0.00004 0.00001 2.09393 R13 2.90913 0.00001 0.00003 0.00004 0.00007 2.90920 R14 2.08674 0.00000 0.00002 -0.00002 0.00000 2.08674 R15 2.09083 -0.00001 -0.00004 -0.00002 -0.00006 2.09077 R16 2.08820 0.00000 -0.00001 0.00000 -0.00001 2.08818 R17 2.09334 0.00002 0.00002 0.00004 0.00006 2.09340 R18 2.91631 0.00000 -0.00001 -0.00002 -0.00003 2.91628 R19 2.88308 -0.00002 -0.00003 -0.00007 -0.00009 2.88298 R20 2.08851 0.00001 0.00003 0.00002 0.00004 2.08855 R21 2.09953 0.00000 -0.00002 0.00002 0.00000 2.09953 R22 2.90916 0.00001 0.00003 0.00002 0.00005 2.90921 R23 2.09341 0.00001 0.00001 0.00004 0.00005 2.09346 R24 2.08809 0.00000 0.00000 0.00002 0.00002 2.08812 R25 2.92145 -0.00001 0.00000 -0.00001 -0.00001 2.92143 R26 2.08669 0.00000 0.00002 -0.00001 0.00001 2.08670 R27 2.09080 -0.00001 -0.00005 -0.00001 -0.00007 2.09073 R28 2.78189 -0.00001 -0.00003 -0.00001 -0.00004 2.78186 R29 2.09492 0.00002 0.00003 0.00003 0.00006 2.09498 R30 2.09398 0.00000 -0.00004 0.00004 0.00000 2.09398 R31 2.90437 0.00002 -0.00001 0.00002 0.00001 2.90437 R32 2.08460 -0.00001 -0.00005 0.00003 -0.00002 2.08459 A1 1.95454 0.00000 -0.00002 -0.00002 -0.00004 1.95451 A2 1.91420 0.00000 0.00005 -0.00004 0.00002 1.91421 A3 1.91992 0.00000 0.00003 -0.00001 0.00002 1.91993 A4 1.91587 0.00000 -0.00001 0.00008 0.00007 1.91594 A5 1.90661 0.00000 0.00000 0.00002 0.00003 1.90663 A6 1.84978 0.00000 -0.00006 -0.00004 -0.00010 1.84969 A7 1.95750 0.00000 0.00003 -0.00002 0.00001 1.95751 A8 2.11058 -0.00001 0.00002 -0.00011 -0.00010 2.11048 A9 1.93142 0.00000 -0.00004 -0.00001 -0.00005 1.93137 A10 1.49296 0.00001 0.00001 0.00002 0.00003 1.49299 A11 1.98622 0.00000 -0.00001 0.00007 0.00005 1.98628 A12 1.94924 0.00000 0.00001 0.00008 0.00008 1.94933 A13 2.15228 -0.00001 0.00003 -0.00005 -0.00002 2.15226 A14 1.64867 0.00000 0.00000 -0.00001 -0.00002 1.64865 A15 2.46564 0.00001 -0.00005 0.00007 0.00001 2.46565 A16 1.88946 0.00001 0.00003 -0.00001 0.00002 1.88948 A17 1.92877 0.00000 -0.00001 0.00007 0.00006 1.92883 A18 1.94234 0.00000 -0.00001 -0.00003 -0.00005 1.94230 A19 1.92785 -0.00001 -0.00001 -0.00001 -0.00002 1.92783 A20 1.92548 0.00000 -0.00001 -0.00003 -0.00004 1.92544 A21 1.85031 0.00000 0.00000 0.00001 0.00002 1.85033 A22 1.95009 -0.00001 -0.00005 0.00004 -0.00001 1.95008 A23 1.91572 0.00000 0.00005 -0.00001 0.00005 1.91577 A24 1.91024 0.00000 0.00003 -0.00003 0.00000 1.91025 A25 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A26 1.90954 0.00000 0.00003 0.00001 0.00004 1.90959 A27 1.85804 0.00000 -0.00007 0.00000 -0.00007 1.85798 A28 1.97786 0.00000 0.00005 0.00001 0.00006 1.97792 A29 1.90933 0.00000 0.00002 0.00009 0.00010 1.90943 A30 1.90324 0.00000 0.00002 -0.00003 -0.00001 1.90323 A31 1.91323 0.00000 0.00000 0.00004 0.00004 1.91327 A32 1.90054 0.00000 -0.00002 -0.00006 -0.00009 1.90045 A33 1.85562 0.00000 -0.00007 -0.00005 -0.00012 1.85550 A34 1.95419 0.00000 0.00000 0.00005 0.00005 1.95424 A35 1.91580 0.00000 -0.00006 0.00005 -0.00001 1.91579 A36 1.90675 0.00000 0.00002 0.00001 0.00003 1.90678 A37 1.91403 0.00000 0.00008 -0.00002 0.00006 1.91409 A38 1.92009 0.00000 0.00005 0.00000 0.00005 1.92014 A39 1.85010 -0.00001 -0.00011 -0.00009 -0.00019 1.84990 A40 1.97704 0.00001 0.00011 0.00005 0.00016 1.97720 A41 1.90326 0.00000 0.00002 0.00000 0.00001 1.90327 A42 1.90969 0.00000 -0.00003 0.00003 -0.00001 1.90969 A43 1.90057 0.00000 -0.00001 -0.00004 -0.00006 1.90051 A44 1.91363 0.00000 -0.00002 0.00001 -0.00001 1.91362 A45 1.85567 0.00000 -0.00007 -0.00005 -0.00012 1.85555 A46 1.95003 -0.00001 -0.00005 0.00008 0.00003 1.95006 A47 1.91796 0.00000 -0.00001 -0.00005 -0.00006 1.91791 A48 1.90955 0.00000 0.00004 0.00002 0.00005 1.90961 A49 1.91578 0.00000 0.00003 -0.00004 -0.00001 1.91577 A50 1.91014 0.00000 0.00006 0.00000 0.00006 1.91020 A51 1.85808 0.00000 -0.00007 -0.00001 -0.00008 1.85799 A52 1.88951 0.00001 0.00008 0.00002 0.00010 1.88961 A53 1.92807 -0.00001 -0.00005 -0.00005 -0.00010 1.92797 A54 1.92516 0.00000 0.00004 0.00001 0.00005 1.92521 A55 1.92908 0.00000 -0.00004 0.00003 -0.00001 1.92907 A56 1.94201 0.00000 -0.00001 0.00000 -0.00001 1.94200 A57 1.85039 0.00000 -0.00002 -0.00002 -0.00004 1.85035 A58 2.46535 0.00000 -0.00009 0.00003 -0.00006 2.46529 A59 1.64858 0.00000 0.00000 -0.00001 -0.00001 1.64857 A60 2.15243 0.00000 0.00006 -0.00001 0.00005 2.15249 A61 2.11025 0.00000 0.00009 0.00001 0.00010 2.11034 A62 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A63 1.94944 0.00000 -0.00009 -0.00002 -0.00011 1.94932 A64 1.95732 0.00000 0.00006 0.00003 0.00010 1.95742 A65 1.93141 0.00000 -0.00003 0.00000 -0.00003 1.93138 A66 1.98659 0.00000 -0.00002 -0.00003 -0.00004 1.98654 D1 0.31329 0.00000 -0.00003 -0.00003 -0.00006 0.31323 D2 2.03071 0.00001 0.00000 -0.00007 -0.00007 2.03064 D3 -1.92533 0.00000 -0.00001 -0.00009 -0.00010 -1.92543 D4 2.44480 0.00000 -0.00002 0.00004 0.00002 2.44481 D5 -2.12096 0.00000 0.00001 -0.00001 0.00001 -2.12096 D6 0.20618 0.00000 0.00000 -0.00002 -0.00002 0.20616 D7 -1.81044 0.00000 -0.00004 -0.00004 -0.00008 -1.81052 D8 -0.09301 0.00000 -0.00001 -0.00008 -0.00009 -0.09310 D9 2.23413 0.00000 -0.00002 -0.00009 -0.00012 2.23401 D10 0.58828 0.00000 0.00001 0.00008 0.00009 0.58837 D11 2.72888 0.00001 0.00005 0.00021 0.00026 2.72914 D12 -1.53158 0.00000 -0.00001 0.00018 0.00017 -1.53141 D13 -1.54227 0.00000 -0.00004 0.00008 0.00004 -1.54223 D14 0.59832 0.00001 0.00000 0.00021 0.00021 0.59853 D15 2.62105 0.00000 -0.00006 0.00018 0.00012 2.62117 D16 2.71963 0.00000 0.00003 0.00007 0.00011 2.71974 D17 -1.42296 0.00001 0.00007 0.00020 0.00028 -1.42269 D18 0.59977 0.00001 0.00001 0.00017 0.00018 0.59995 D19 -0.86069 -0.00001 0.00013 -0.00023 -0.00010 -0.86079 D20 2.12367 -0.00001 -0.00002 -0.00020 -0.00022 2.12345 D21 -2.98402 0.00000 0.00010 -0.00012 -0.00001 -2.98404 D22 0.00033 0.00000 -0.00004 -0.00008 -0.00013 0.00021 D23 1.34865 0.00000 0.00009 -0.00021 -0.00012 1.34853 D24 -1.95017 0.00000 -0.00005 -0.00018 -0.00024 -1.95041 D25 -0.00055 0.00000 0.00008 0.00015 0.00023 -0.00032 D26 -1.97634 0.00000 0.00000 0.00011 0.00010 -1.97624 D27 2.31906 0.00000 0.00002 0.00014 0.00016 2.31922 D28 1.97550 0.00000 0.00012 0.00011 0.00024 1.97574 D29 -0.00029 0.00000 0.00004 0.00007 0.00011 -0.00018 D30 -1.98807 0.00000 0.00007 0.00010 0.00017 -1.98790 D31 -2.32032 0.00000 0.00011 0.00020 0.00031 -2.32001 D32 1.98707 0.00000 0.00003 0.00016 0.00018 1.98725 D33 -0.00071 0.00000 0.00006 0.00019 0.00024 -0.00046 D34 0.33978 0.00000 -0.00015 0.00037 0.00022 0.33999 D35 2.45318 0.00000 -0.00014 0.00040 0.00025 2.45343 D36 -1.77908 0.00000 -0.00015 0.00043 0.00028 -1.77880 D37 -2.54963 0.00001 0.00007 0.00034 0.00041 -2.54922 D38 -0.43622 0.00000 0.00008 0.00036 0.00044 -0.43578 D39 1.61471 0.00001 0.00007 0.00040 0.00047 1.61518 D40 -2.92990 0.00000 0.00021 0.00001 0.00022 -2.92968 D41 -0.00034 0.00000 0.00004 0.00009 0.00013 -0.00021 D42 0.00098 0.00000 0.00003 0.00003 0.00006 0.00104 D43 2.93054 -0.00001 -0.00014 0.00011 -0.00003 2.93051 D44 0.62435 0.00000 0.00006 -0.00029 -0.00023 0.62412 D45 2.75650 0.00000 0.00006 -0.00028 -0.00022 2.75628 D46 -1.49345 0.00000 0.00003 -0.00031 -0.00028 -1.49372 D47 -1.48962 0.00000 0.00006 -0.00037 -0.00031 -1.48993 D48 0.64253 0.00000 0.00006 -0.00036 -0.00030 0.64223 D49 2.67576 0.00000 0.00003 -0.00039 -0.00036 2.67541 D50 2.75358 0.00000 0.00006 -0.00036 -0.00030 2.75328 D51 -1.39746 0.00000 0.00006 -0.00035 -0.00029 -1.39774 D52 0.63578 0.00000 0.00003 -0.00038 -0.00034 0.63544 D53 -1.13712 0.00000 0.00000 0.00007 0.00007 -1.13706 D54 3.00763 0.00000 -0.00005 -0.00008 -0.00014 3.00749 D55 0.98425 0.00000 0.00004 -0.00001 0.00003 0.98428 D56 3.01516 0.00000 -0.00003 0.00006 0.00003 3.01519 D57 0.87673 -0.00001 -0.00009 -0.00009 -0.00018 0.87655 D58 -1.14665 0.00000 0.00001 -0.00002 -0.00001 -1.14666 D59 0.98108 0.00000 0.00003 0.00006 0.00009 0.98117 D60 -1.15735 -0.00001 -0.00002 -0.00009 -0.00011 -1.15746 D61 3.10245 0.00000 0.00007 -0.00001 0.00006 3.10251 D62 -0.59718 0.00000 0.00013 0.00023 0.00036 -0.59681 D63 1.52220 0.00000 0.00020 0.00020 0.00041 1.52260 D64 -2.73798 0.00000 0.00011 0.00016 0.00027 -2.73771 D65 1.53288 0.00001 0.00020 0.00026 0.00046 1.53334 D66 -2.63094 0.00001 0.00027 0.00024 0.00051 -2.63043 D67 -0.60793 0.00000 0.00018 0.00019 0.00037 -0.60756 D68 -2.72861 0.00000 0.00006 0.00019 0.00025 -2.72836 D69 -0.60923 0.00000 0.00012 0.00017 0.00029 -0.60894 D70 1.41377 0.00000 0.00003 0.00012 0.00016 1.41393 D71 -2.02236 -0.00001 -0.00008 -0.00013 -0.00021 -2.02257 D72 -0.30520 0.00000 0.00000 -0.00010 -0.00010 -0.30531 D73 1.93375 0.00000 0.00000 -0.00011 -0.00011 1.93365 D74 2.12976 -0.00001 -0.00007 -0.00021 -0.00028 2.12949 D75 -2.43627 0.00000 0.00001 -0.00018 -0.00017 -2.43643 D76 -0.19731 0.00000 0.00002 -0.00018 -0.00017 -0.19748 D77 0.10143 0.00000 -0.00002 -0.00009 -0.00010 0.10132 D78 1.81858 0.00000 0.00006 -0.00006 0.00001 1.81859 D79 -2.22565 0.00000 0.00007 -0.00007 0.00000 -2.22565 D80 1.13885 -0.00001 -0.00012 -0.00023 -0.00036 1.13849 D81 -3.01336 0.00000 -0.00012 -0.00027 -0.00038 -3.01375 D82 -0.97920 -0.00001 -0.00019 -0.00030 -0.00048 -0.97968 D83 -0.98203 -0.00001 -0.00021 -0.00023 -0.00044 -0.98247 D84 1.14894 0.00000 -0.00020 -0.00026 -0.00047 1.14847 D85 -3.10008 0.00000 -0.00027 -0.00030 -0.00057 -3.10065 D86 -3.00571 0.00000 -0.00011 -0.00015 -0.00026 -3.00598 D87 -0.87474 0.00000 -0.00010 -0.00019 -0.00029 -0.87503 D88 1.15942 0.00000 -0.00017 -0.00022 -0.00039 1.15903 D89 -0.61836 0.00000 -0.00011 0.00009 -0.00002 -0.61839 D90 1.49616 0.00000 -0.00015 0.00011 -0.00004 1.49612 D91 -2.74701 0.00000 -0.00018 0.00007 -0.00011 -2.74713 D92 -2.75060 0.00000 -0.00009 0.00012 0.00003 -2.75056 D93 -0.63607 0.00000 -0.00013 0.00015 0.00002 -0.63605 D94 1.40394 0.00000 -0.00016 0.00010 -0.00006 1.40388 D95 1.49934 0.00000 -0.00006 0.00016 0.00010 1.49944 D96 -2.66932 0.00000 -0.00010 0.00019 0.00009 -2.66923 D97 -0.62931 0.00000 -0.00013 0.00014 0.00001 -0.62929 D98 2.54092 0.00000 0.00014 0.00013 0.00027 2.54119 D99 -0.34685 0.00001 0.00035 0.00004 0.00039 -0.34647 D100 0.42702 0.00001 0.00018 0.00016 0.00034 0.42736 D101 -2.46075 0.00001 0.00040 0.00006 0.00046 -2.46030 D102 -1.62399 0.00001 0.00024 0.00016 0.00040 -1.62359 D103 1.77142 0.00001 0.00045 0.00006 0.00051 1.77194 D104 0.00033 0.00000 -0.00004 -0.00008 -0.00013 0.00021 D105 -2.12262 0.00000 -0.00015 -0.00010 -0.00025 -2.12287 D106 1.95109 0.00000 -0.00015 -0.00011 -0.00026 1.95083 D107 2.98363 0.00000 -0.00019 -0.00002 -0.00021 2.98342 D108 0.86068 0.00000 -0.00030 -0.00003 -0.00033 0.86035 D109 -1.34880 0.00000 -0.00030 -0.00004 -0.00034 -1.34913 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-4.790446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5255 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,25) 1.1111 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5825 -DE/DX = 0.0 ! ! R7 R(2,30) 1.1032 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4721 -DE/DX = 0.0 ! ! R9 R(3,15) 1.3435 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5458 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1087 -DE/DX = 0.0 ! ! R12 R(4,28) 1.1081 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5394 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1043 -DE/DX = 0.0 ! ! R15 R(5,27) 1.1064 -DE/DX = 0.0 ! ! R16 R(6,10) 1.105 -DE/DX = 0.0 ! ! R17 R(6,26) 1.1077 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5432 -DE/DX = 0.0 ! ! R19 R(11,16) 1.5257 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1052 -DE/DX = 0.0 ! ! R21 R(11,24) 1.111 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5395 -DE/DX = 0.0 ! ! R23 R(12,18) 1.1078 -DE/DX = 0.0 ! ! R24 R(12,23) 1.105 -DE/DX = 0.0 ! ! R25 R(13,14) 1.546 -DE/DX = 0.0 ! ! R26 R(13,19) 1.1042 -DE/DX = 0.0 ! ! R27 R(13,22) 1.1064 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4721 -DE/DX = 0.0 ! ! R29 R(14,20) 1.1086 -DE/DX = 0.0 ! ! R30 R(14,21) 1.1081 -DE/DX = 0.0 ! ! R31 R(15,16) 1.5369 -DE/DX = 0.0 ! ! R32 R(16,29) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9871 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6754 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.003 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7714 -DE/DX = 0.0 ! ! A5 A(6,1,25) 109.2405 -DE/DX = 0.0 ! ! A6 A(7,1,25) 105.9847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1566 -DE/DX = 0.0 ! ! A8 A(1,2,16) 120.9272 -DE/DX = 0.0 ! ! A9 A(1,2,30) 110.6621 -DE/DX = 0.0 ! ! A10 A(3,2,16) 85.5404 -DE/DX = 0.0 ! ! A11 A(3,2,30) 113.8022 -DE/DX = 0.0 ! ! A12 A(16,2,30) 111.6835 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.3164 -DE/DX = 0.0 ! ! A14 A(2,3,15) 94.4617 -DE/DX = 0.0 ! ! A15 A(4,3,15) 141.2708 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.258 -DE/DX = 0.0 ! ! A17 A(3,4,8) 110.5105 -DE/DX = 0.0 ! ! A18 A(3,4,28) 111.288 -DE/DX = 0.0 ! ! A19 A(5,4,8) 110.4576 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.3218 -DE/DX = 0.0 ! ! A21 A(8,4,28) 106.0152 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.7319 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.7628 -DE/DX = 0.0 ! ! A24 A(4,5,27) 109.449 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.8875 -DE/DX = 0.0 ! ! A26 A(6,5,27) 109.4088 -DE/DX = 0.0 ! ! A27 A(9,5,27) 106.4581 -DE/DX = 0.0 ! ! A28 A(1,6,5) 113.3228 -DE/DX = 0.0 ! ! A29 A(1,6,10) 109.3967 -DE/DX = 0.0 ! ! A30 A(1,6,26) 109.0473 -DE/DX = 0.0 ! ! A31 A(5,6,10) 109.6198 -DE/DX = 0.0 ! ! A32 A(5,6,26) 108.893 -DE/DX = 0.0 ! ! A33 A(10,6,26) 106.3191 -DE/DX = 0.0 ! ! A34 A(12,11,16) 111.9668 -DE/DX = 0.0 ! ! A35 A(12,11,17) 109.7674 -DE/DX = 0.0 ! ! A36 A(12,11,24) 109.2485 -DE/DX = 0.0 ! ! A37 A(16,11,17) 109.6658 -DE/DX = 0.0 ! ! A38 A(16,11,24) 110.0131 -DE/DX = 0.0 ! ! A39 A(17,11,24) 106.0027 -DE/DX = 0.0 ! ! A40 A(11,12,13) 113.2761 -DE/DX = 0.0 ! ! A41 A(11,12,18) 109.0488 -DE/DX = 0.0 ! ! A42 A(11,12,23) 109.4173 -DE/DX = 0.0 ! ! A43 A(13,12,18) 108.8947 -DE/DX = 0.0 ! ! A44 A(13,12,23) 109.6428 -DE/DX = 0.0 ! ! A45 A(18,12,23) 106.322 -DE/DX = 0.0 ! ! A46 A(12,13,14) 111.7287 -DE/DX = 0.0 ! ! A47 A(12,13,19) 109.8913 -DE/DX = 0.0 ! ! A48 A(12,13,22) 109.4094 -DE/DX = 0.0 ! ! A49 A(14,13,19) 109.7659 -DE/DX = 0.0 ! ! A50 A(14,13,22) 109.4432 -DE/DX = 0.0 ! ! A51 A(19,13,22) 106.4599 -DE/DX = 0.0 ! ! A52 A(13,14,15) 108.2607 -DE/DX = 0.0 ! ! A53 A(13,14,20) 110.4704 -DE/DX = 0.0 ! ! A54 A(13,14,21) 110.3034 -DE/DX = 0.0 ! ! A55 A(15,14,20) 110.5283 -DE/DX = 0.0 ! ! A56 A(15,14,21) 111.2689 -DE/DX = 0.0 ! ! A57 A(20,14,21) 106.0194 -DE/DX = 0.0 ! ! A58 A(3,15,14) 141.2544 -DE/DX = 0.0 ! ! A59 A(3,15,16) 94.4567 -DE/DX = 0.0 ! ! A60 A(14,15,16) 123.3254 -DE/DX = 0.0 ! ! A61 A(2,16,11) 120.9083 -DE/DX = 0.0 ! ! A62 A(2,16,15) 85.5412 -DE/DX = 0.0 ! ! A63 A(2,16,29) 111.6945 -DE/DX = 0.0 ! ! A64 A(11,16,15) 112.1463 -DE/DX = 0.0 ! ! A65 A(11,16,29) 110.6614 -DE/DX = 0.0 ! ! A66 A(15,16,29) 113.8231 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 17.95 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 116.3511 -DE/DX = 0.0 ! ! D3 D(6,1,2,30) -110.3134 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 140.0767 -DE/DX = 0.0 ! ! D5 D(7,1,2,16) -121.5222 -DE/DX = 0.0 ! ! D6 D(7,1,2,30) 11.8133 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -103.7303 -DE/DX = 0.0 ! ! D8 D(25,1,2,16) -5.3292 -DE/DX = 0.0 ! ! D9 D(25,1,2,30) 128.0063 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.7062 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 156.3531 -DE/DX = 0.0 ! ! D12 D(2,1,6,26) -87.7529 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -88.3656 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 34.2812 -DE/DX = 0.0 ! ! D15 D(7,1,6,26) 150.1753 -DE/DX = 0.0 ! ! D16 D(25,1,6,5) 155.8233 -DE/DX = 0.0 ! ! D17 D(25,1,6,10) -81.5298 -DE/DX = 0.0 ! ! D18 D(25,1,6,26) 34.3642 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -49.3137 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 121.6774 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) -170.972 -DE/DX = 0.0 ! ! D22 D(16,2,3,15) 0.0191 -DE/DX = 0.0 ! ! D23 D(30,2,3,4) 77.2722 -DE/DX = 0.0 ! ! D24 D(30,2,3,15) -111.7367 -DE/DX = 0.0 ! ! D25 D(1,2,16,11) -0.0316 -DE/DX = 0.0 ! ! D26 D(1,2,16,15) -113.2362 -DE/DX = 0.0 ! ! D27 D(1,2,16,29) 132.8726 -DE/DX = 0.0 ! ! D28 D(3,2,16,11) 113.188 -DE/DX = 0.0 ! ! D29 D(3,2,16,15) -0.0167 -DE/DX = 0.0 ! ! D30 D(3,2,16,29) -113.9079 -DE/DX = 0.0 ! ! D31 D(30,2,16,11) -132.9446 -DE/DX = 0.0 ! ! D32 D(30,2,16,15) 113.8507 -DE/DX = 0.0 ! ! D33 D(30,2,16,29) -0.0405 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 19.4677 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) 140.5567 -DE/DX = 0.0 ! ! D36 D(2,3,4,28) -101.9336 -DE/DX = 0.0 ! ! D37 D(15,3,4,5) -146.0828 -DE/DX = 0.0 ! ! D38 D(15,3,4,8) -24.9938 -DE/DX = 0.0 ! ! D39 D(15,3,4,28) 92.5159 -DE/DX = 0.0 ! ! D40 D(2,3,15,14) -167.8711 -DE/DX = 0.0 ! ! D41 D(2,3,15,16) -0.0196 -DE/DX = 0.0 ! ! D42 D(4,3,15,14) 0.0563 -DE/DX = 0.0 ! ! D43 D(4,3,15,16) 167.9078 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 35.7727 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 157.9358 -DE/DX = 0.0 ! ! D46 D(3,4,5,27) -85.5682 -DE/DX = 0.0 ! ! D47 D(8,4,5,6) -85.349 -DE/DX = 0.0 ! ! D48 D(8,4,5,9) 36.8141 -DE/DX = 0.0 ! ! D49 D(8,4,5,27) 153.31 -DE/DX = 0.0 ! ! D50 D(28,4,5,6) 157.7685 -DE/DX = 0.0 ! ! D51 D(28,4,5,9) -80.0684 -DE/DX = 0.0 ! ! D52 D(28,4,5,27) 36.4275 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -65.1524 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 172.3244 -DE/DX = 0.0 ! ! D55 D(4,5,6,26) 56.3933 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 172.7561 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 50.233 -DE/DX = 0.0 ! ! D58 D(9,5,6,26) -65.6982 -DE/DX = 0.0 ! ! D59 D(27,5,6,1) 56.2118 -DE/DX = 0.0 ! ! D60 D(27,5,6,10) -66.3114 -DE/DX = 0.0 ! ! D61 D(27,5,6,26) 177.7575 -DE/DX = 0.0 ! ! D62 D(16,11,12,13) -34.2157 -DE/DX = 0.0 ! ! D63 D(16,11,12,18) 87.2154 -DE/DX = 0.0 ! ! D64 D(16,11,12,23) -156.8748 -DE/DX = 0.0 ! ! D65 D(17,11,12,13) 87.8274 -DE/DX = 0.0 ! ! D66 D(17,11,12,18) -150.7415 -DE/DX = 0.0 ! ! D67 D(17,11,12,23) -34.8318 -DE/DX = 0.0 ! ! D68 D(24,11,12,13) -156.3377 -DE/DX = 0.0 ! ! D69 D(24,11,12,18) -34.9066 -DE/DX = 0.0 ! ! D70 D(24,11,12,23) 81.0032 -DE/DX = 0.0 ! ! D71 D(12,11,16,2) -115.8725 -DE/DX = 0.0 ! ! D72 D(12,11,16,15) -17.4868 -DE/DX = 0.0 ! ! D73 D(12,11,16,29) 110.7959 -DE/DX = 0.0 ! ! D74 D(17,11,16,2) 122.0263 -DE/DX = 0.0 ! ! D75 D(17,11,16,15) -139.5879 -DE/DX = 0.0 ! ! D76 D(17,11,16,29) -11.3053 -DE/DX = 0.0 ! ! D77 D(24,11,16,2) 5.8114 -DE/DX = 0.0 ! ! D78 D(24,11,16,15) 104.1971 -DE/DX = 0.0 ! ! D79 D(24,11,16,29) -127.5202 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) 65.2512 -DE/DX = 0.0 ! ! D81 D(11,12,13,19) -172.653 -DE/DX = 0.0 ! ! D82 D(11,12,13,22) -56.104 -DE/DX = 0.0 ! ! D83 D(18,12,13,14) -56.2664 -DE/DX = 0.0 ! ! D84 D(18,12,13,19) 65.8294 -DE/DX = 0.0 ! ! D85 D(18,12,13,22) -177.6216 -DE/DX = 0.0 ! ! D86 D(23,12,13,14) -172.2148 -DE/DX = 0.0 ! ! D87 D(23,12,13,19) -50.1189 -DE/DX = 0.0 ! ! D88 D(23,12,13,22) 66.43 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -35.4297 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) 85.7235 -DE/DX = 0.0 ! ! D91 D(12,13,14,21) -157.3922 -DE/DX = 0.0 ! ! D92 D(19,13,14,15) -157.5975 -DE/DX = 0.0 ! ! D93 D(19,13,14,20) -36.4443 -DE/DX = 0.0 ! ! D94 D(19,13,14,21) 80.4399 -DE/DX = 0.0 ! ! D95 D(22,13,14,15) 85.906 -DE/DX = 0.0 ! ! D96 D(22,13,14,20) -152.9408 -DE/DX = 0.0 ! ! D97 D(22,13,14,21) -36.0566 -DE/DX = 0.0 ! ! D98 D(13,14,15,3) 145.5841 -DE/DX = 0.0 ! ! D99 D(13,14,15,16) -19.8733 -DE/DX = 0.0 ! ! D100 D(20,14,15,3) 24.4667 -DE/DX = 0.0 ! ! D101 D(20,14,15,16) -140.9907 -DE/DX = 0.0 ! ! D102 D(21,14,15,3) -93.0476 -DE/DX = 0.0 ! ! D103 D(21,14,15,16) 101.495 -DE/DX = 0.0 ! ! D104 D(3,15,16,2) 0.0191 -DE/DX = 0.0 ! ! D105 D(3,15,16,11) -121.6173 -DE/DX = 0.0 ! ! D106 D(3,15,16,29) 111.7892 -DE/DX = 0.0 ! ! D107 D(14,15,16,2) 170.9496 -DE/DX = 0.0 ! ! D108 D(14,15,16,11) 49.3133 -DE/DX = 0.0 ! ! D109 D(14,15,16,29) -77.2803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061398 -1.028603 -0.287156 2 6 0 -4.276875 -0.090011 -1.198580 3 6 0 -4.152686 1.322906 -0.606780 4 6 0 -5.298111 2.081792 -0.078458 5 6 0 -6.439706 1.085335 0.227274 6 6 0 -5.899280 -0.256504 0.753870 7 1 0 -5.722195 -1.672199 -0.895913 8 1 0 -5.008942 2.633114 0.838920 9 1 0 -7.132907 1.526596 0.964931 10 1 0 -6.740637 -0.889146 1.089971 11 6 0 -1.911201 -1.036190 -0.292683 12 6 0 -1.074821 -0.267743 0.752096 13 6 0 -0.523857 1.069916 0.225741 14 6 0 -1.658068 2.073139 -0.085884 15 6 0 -2.809172 1.319798 -0.609868 16 6 0 -2.694375 -0.093930 -1.201758 17 1 0 -1.249429 -1.677244 -0.903060 18 1 0 -1.702067 -0.071355 1.643829 19 1 0 0.169271 1.507855 0.965407 20 1 0 -1.942894 2.632416 0.827923 21 1 0 -1.310124 2.833016 -0.813469 22 1 0 0.069198 0.888274 -0.690461 23 1 0 -0.239284 -0.904707 1.094319 24 1 0 -2.607632 -1.725577 0.230870 25 1 0 -4.365640 -1.716070 0.239901 26 1 0 -5.276224 -0.065535 1.649658 27 1 0 -7.030424 0.908701 -0.691430 28 1 0 -5.640182 2.848945 -0.801125 29 1 0 -2.288709 -0.115999 -2.227346 30 1 0 -4.686588 -0.109339 -2.222691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525492 0.000000 3 C 2.541163 1.536875 0.000000 4 C 3.126362 2.648457 1.472083 0.000000 5 C 2.575482 2.844704 2.445924 1.545845 0.000000 6 C 1.543346 2.544008 2.719649 2.553782 1.539447 7 H 1.105194 2.164226 3.393760 3.865297 3.062738 8 H 3.831315 3.478900 2.130696 1.108674 2.194725 9 H 3.519646 3.930792 3.375423 2.182518 1.104254 10 H 2.176182 3.456328 3.803895 3.503224 2.175633 11 C 3.150211 2.704129 3.269289 4.608564 5.027781 12 C 4.189481 3.753648 3.721553 4.903703 5.557719 13 C 5.025547 4.178428 3.731688 4.889778 5.915869 14 C 4.609118 3.574278 2.656559 3.640061 4.892636 15 C 3.269809 2.118560 1.343522 2.656661 3.733170 16 C 2.704239 1.582508 2.118512 3.574214 4.178552 17 H 3.915505 3.431044 4.185401 5.585887 5.987359 18 H 3.991258 3.835267 3.607595 4.531429 5.078365 19 H 5.946632 5.196559 4.602748 5.595652 6.663478 20 H 4.936753 4.118955 2.942171 3.518834 4.793282 21 H 5.409358 4.182583 3.225416 4.124150 5.518164 22 H 5.491820 4.483701 4.245022 5.532362 6.576237 23 H 5.017630 4.714155 4.813597 5.990518 6.569419 24 H 2.602901 2.739484 3.518821 4.672303 4.752477 25 H 1.111071 2.172826 3.161897 3.923596 3.485653 26 H 2.173683 3.018569 2.877780 2.756425 2.168264 27 H 2.791710 2.972652 2.908626 2.180088 1.106420 28 H 3.954052 3.264053 2.139908 1.108054 2.192524 29 H 3.504995 2.238713 2.858513 4.301686 4.969823 30 H 2.175275 1.103196 2.224308 3.126139 3.240833 6 7 8 9 10 6 C 0.000000 7 H 2.181131 0.000000 8 H 3.024869 4.696179 0.000000 9 H 2.178492 3.960447 2.398227 0.000000 10 H 1.105025 2.365192 3.932952 2.450575 0.000000 11 C 4.196183 3.910507 4.933591 5.951107 5.025615 12 C 4.824472 5.127037 4.888743 6.321815 5.709795 13 C 5.561787 5.983312 4.789109 6.665921 6.575193 14 C 4.911242 5.585770 3.520964 5.601499 5.999189 15 C 3.727368 4.185638 2.943259 4.606240 4.819263 16 C 3.757968 3.428143 4.118052 5.198193 4.717692 17 H 5.136635 4.472774 5.978931 6.954803 5.894627 18 H 4.294520 5.017412 4.347120 5.701612 5.134465 19 H 6.323371 6.948858 5.300575 7.302202 7.314913 20 H 4.899421 5.982009 3.066067 5.308281 5.957214 21 H 5.749959 6.306355 4.056057 6.226897 6.853323 22 H 6.246546 6.335492 5.583097 7.417418 7.259683 23 H 5.707156 5.883229 5.943992 7.310952 6.501373 24 H 3.642341 3.312551 5.013403 5.620818 4.303417 25 H 2.178657 1.769813 4.437123 4.324155 2.654624 26 H 1.107747 3.043056 2.830450 2.539883 1.770900 27 H 2.173955 2.900744 3.066262 1.770828 2.547473 28 H 3.482665 4.522881 1.770535 2.663793 4.331347 29 H 4.684401 3.997912 4.935512 6.029512 5.605534 30 H 3.217482 2.296813 4.122914 4.338398 3.975039 11 12 13 14 15 11 C 0.000000 12 C 1.543246 0.000000 13 C 2.574718 1.539462 0.000000 14 C 3.126463 2.553843 1.545963 0.000000 15 C 2.541188 2.717205 2.446088 1.472115 0.000000 16 C 1.525658 2.543759 2.846654 2.648640 1.536924 17 H 1.105193 2.180991 3.057374 3.860069 3.391315 18 H 2.173643 1.107787 2.168329 2.755485 2.870564 19 H 3.518994 2.178535 1.104229 2.182642 3.374608 20 H 3.836071 3.028237 2.194925 1.108585 2.130880 21 H 3.950097 3.481531 2.192417 1.108087 2.139725 22 H 2.789941 2.173965 1.106406 2.180107 2.911652 23 H 2.176321 1.104972 2.175901 3.503340 3.802236 24 H 1.111025 2.178639 3.486679 3.928390 3.165717 25 H 2.601952 3.631733 4.745653 4.668532 3.515849 26 H 4.004777 4.300964 5.089379 4.547207 3.620905 27 H 5.490723 6.239950 6.572868 5.530353 4.242006 28 H 5.409074 5.741842 5.513272 4.119548 3.223273 29 H 2.175358 3.220810 3.246341 3.126642 2.224551 30 H 3.505247 4.681806 4.971297 4.301289 2.858028 16 17 18 19 20 16 C 0.000000 17 H 2.164249 0.000000 18 H 3.013727 3.044734 0.000000 19 H 3.932275 3.955848 2.540879 0.000000 20 H 3.480990 4.695782 2.834445 2.396828 0.000000 21 H 3.260970 4.511557 3.824565 2.666282 1.770538 22 H 2.977160 2.892379 3.083371 1.770817 3.065296 23 H 3.457861 2.367854 1.770924 2.450303 3.935034 24 H 2.173067 1.769985 2.356471 4.325022 4.448647 25 H 2.739132 3.319433 3.430849 5.611192 5.012465 26 H 3.846729 5.032797 3.574167 5.709393 4.366380 27 H 4.479622 6.336544 5.899604 7.412132 5.582346 28 H 4.183156 6.306781 5.478567 6.218432 4.046062 29 H 1.103124 2.295936 3.915627 4.344218 4.124081 30 H 2.238628 4.001726 4.884546 6.029814 4.934706 21 22 23 24 25 21 H 0.000000 22 H 2.387400 0.000000 23 H 4.330926 2.548603 0.000000 24 H 4.853343 3.853114 2.651122 0.000000 25 H 5.580318 5.226468 4.291289 1.758057 0.000000 26 H 5.495320 5.912651 5.136475 3.448200 2.353899 27 H 6.036531 7.099651 7.252374 5.229832 3.854590 28 H 4.330104 6.037673 6.844875 5.584588 4.852582 29 H 3.413702 2.988361 3.981916 2.955550 3.600164 30 H 4.695090 5.095141 5.604791 3.599200 2.957862 26 27 28 29 30 26 H 0.000000 27 H 3.083350 0.000000 28 H 3.825310 2.389425 0.000000 29 H 4.894788 5.088507 4.696527 0.000000 30 H 3.917228 2.979048 3.417841 2.397893 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574496 -1.523764 0.077953 2 6 0 0.791189 -0.616267 1.021354 3 6 0 0.670755 0.817009 0.479876 4 6 0 1.818398 1.591524 -0.020192 5 6 0 2.958052 0.603926 -0.360010 6 6 0 2.415131 -0.717178 -0.934306 7 1 0 2.233248 -2.190028 0.664119 8 1 0 1.531369 2.175662 -0.917720 9 1 0 3.652966 1.069464 -1.080945 10 1 0 3.255394 -1.339430 -1.291854 11 6 0 -1.575714 -1.524362 0.080370 12 6 0 -2.409340 -0.717476 -0.937279 13 6 0 -2.957815 0.601947 -0.364355 14 6 0 -1.821660 1.590911 -0.016358 15 6 0 -0.672766 0.816856 0.481642 16 6 0 -0.791318 -0.616689 1.022965 17 1 0 -2.239522 -2.185129 0.667052 18 1 0 -1.780781 -0.491047 -1.820928 19 1 0 -3.649232 1.067395 -1.088664 20 1 0 -1.534682 2.181563 -0.909518 21 1 0 -2.168610 2.325323 0.737381 22 1 0 -3.552175 0.389310 0.544301 23 1 0 -3.245970 -1.340009 -1.302609 24 1 0 -0.880320 -2.196352 -0.466653 25 1 0 0.877714 -2.190538 -0.473758 26 1 0 1.793385 -0.493172 -1.823327 27 1 0 3.547470 0.393507 0.552390 28 1 0 2.161482 2.331810 0.729511 29 1 0 -1.198039 -0.674156 2.046761 30 1 0 1.199853 -0.672802 2.044505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387120 0.7181249 0.6063736 ********************************************************************** 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 -- -1.11706 -1.05335 -1.00407 -0.96717 -0.92995 Alpha occ. eigenvalues -- -0.85717 -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 -0.51322 -0.50700 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45147 -0.44117 Alpha occ. eigenvalues -- -0.43156 -0.43133 -0.41839 -0.40165 -0.40113 Alpha occ. eigenvalues -- -0.38907 -0.37169 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13483 0.13615 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16889 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19759 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23132 0.23158 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24247 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24577 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11706 -1.05335 -1.00407 -0.96717 -0.92995 1 1 C 1S 0.21357 0.22288 0.09268 0.32863 0.33411 2 1PX -0.03746 0.03654 0.07906 -0.00900 0.03470 3 1PY 0.06615 0.06382 0.00945 -0.01128 0.00538 4 1PZ 0.01671 -0.01845 -0.06925 -0.00966 -0.01950 5 2 C 1S 0.37309 0.13388 -0.21255 0.12361 0.11127 6 1PX -0.07623 0.08431 0.11738 0.03040 0.07227 7 1PY 0.07291 0.00818 -0.06886 -0.14056 -0.07451 8 1PZ -0.06228 -0.04451 -0.02439 -0.03101 -0.03529 9 3 C 1S 0.37755 0.14376 -0.16357 -0.26957 -0.10426 10 1PX -0.08838 0.12735 0.15731 0.02669 -0.09783 11 1PY -0.10253 -0.00375 0.09890 -0.10803 -0.07777 12 1PZ 0.01800 -0.02217 -0.07517 0.03445 0.03043 13 4 C 1S 0.16021 0.27303 0.20455 -0.31008 -0.33534 14 1PX -0.03528 0.02770 0.08369 0.04176 -0.01649 15 1PY -0.06261 -0.07355 -0.03082 0.00450 -0.00467 16 1PZ 0.01315 -0.00472 -0.03748 -0.01428 -0.00491 17 5 C 1S 0.13880 0.31991 0.33550 -0.09725 -0.14188 18 1PX -0.04857 -0.06536 -0.03199 0.03553 0.03190 19 1PY -0.01755 -0.02229 -0.01943 -0.10062 -0.13291 20 1PZ 0.00726 0.00060 -0.01896 -0.02658 -0.03476 21 6 C 1S 0.15789 0.29767 0.28969 0.17552 0.22135 22 1PX -0.03179 -0.00825 0.02750 -0.04034 -0.04405 23 1PY 0.01370 0.04314 0.05066 -0.08956 -0.10832 24 1PZ 0.04331 0.05399 0.02160 0.02934 0.02931 25 7 H 1S 0.07536 0.09091 0.04502 0.14780 0.15681 26 8 H 1S 0.06058 0.10308 0.08921 -0.14013 -0.14599 27 9 H 1S 0.04580 0.12370 0.14646 -0.04620 -0.07141 28 10 H 1S 0.05302 0.11513 0.12622 0.08577 0.11089 29 11 C 1S 0.21376 -0.22277 0.09288 0.32831 -0.33435 30 1PX 0.03751 0.03631 -0.07892 0.00919 0.03444 31 1PY 0.06623 -0.06379 0.00951 -0.01127 -0.00539 32 1PZ 0.01651 0.01866 -0.06945 -0.00976 0.01970 33 12 C 1S 0.15832 -0.29735 0.28979 0.17529 -0.22142 34 1PX 0.03164 -0.00786 -0.02782 0.04016 -0.04393 35 1PY 0.01371 -0.04301 0.05062 -0.08951 0.10831 36 1PZ 0.04356 -0.05412 0.02166 0.02954 -0.02957 37 13 C 1S 0.13897 -0.31948 0.33584 -0.09716 0.14182 38 1PX 0.04862 -0.06532 0.03215 -0.03523 0.03154 39 1PY -0.01755 0.02220 -0.01936 -0.10056 0.13300 40 1PZ 0.00742 -0.00094 -0.01867 -0.02682 0.03514 41 14 C 1S 0.16027 -0.27270 0.20484 -0.30985 0.33565 42 1PX 0.03539 0.02742 -0.08356 -0.04178 -0.01637 43 1PY -0.06264 0.07350 -0.03095 0.00449 0.00466 44 1PZ 0.01292 0.00504 -0.03776 -0.01411 0.00484 45 15 C 1S 0.37757 -0.14368 -0.16342 -0.26945 0.10469 46 1PX 0.08844 0.12721 -0.15763 -0.02667 -0.09780 47 1PY -0.10253 0.00383 0.09885 -0.10797 0.07782 48 1PZ 0.01765 0.02210 -0.07493 0.03453 -0.03019 49 16 C 1S 0.37311 -0.13366 -0.21252 0.12353 -0.11120 50 1PX 0.07607 0.08426 -0.11736 -0.03031 0.07233 51 1PY 0.07294 -0.00811 -0.06891 -0.14047 0.07470 52 1PZ -0.06250 0.04444 -0.02428 -0.03096 0.03528 53 17 H 1S 0.07544 -0.09098 0.04519 0.14751 -0.15686 54 18 H 1S 0.07010 -0.12261 0.12103 0.06824 -0.08704 55 19 H 1S 0.04587 -0.12352 0.14657 -0.04618 0.07138 56 20 H 1S 0.06056 -0.10288 0.08928 -0.14016 0.14622 57 21 H 1S 0.05555 -0.10317 0.08247 -0.13714 0.15695 58 22 H 1S 0.05907 -0.13366 0.13836 -0.03449 0.05499 59 23 H 1S 0.05314 -0.11497 0.12627 0.08566 -0.11090 60 24 H 1S 0.09623 -0.07065 0.03408 0.17162 -0.13166 61 25 H 1S 0.09626 0.07070 0.03405 0.17168 0.13140 62 26 H 1S 0.06978 0.12276 0.12112 0.06840 0.08710 63 27 H 1S 0.05906 0.13384 0.13813 -0.03458 -0.05504 64 28 H 1S 0.05550 0.10323 0.08235 -0.13734 -0.15684 65 29 H 1S 0.12948 -0.05705 -0.08045 0.05268 -0.05006 66 30 H 1S 0.12952 0.05723 -0.08041 0.05268 0.05009 6 7 8 9 10 O O O O O Eigenvalues -- -0.85717 -0.81859 -0.80594 -0.74185 -0.69442 1 1 C 1S -0.20319 0.26351 -0.02728 -0.01881 -0.24267 2 1PX 0.06797 -0.05319 -0.08879 0.06212 -0.02702 3 1PY -0.00570 -0.09218 0.01117 -0.02479 0.20381 4 1PZ -0.11101 0.03215 0.16173 -0.17918 0.01573 5 2 C 1S -0.25127 -0.04154 0.26144 -0.20414 0.20541 6 1PX -0.12973 0.09203 -0.02873 -0.10479 0.07721 7 1PY 0.00345 -0.14277 -0.10401 0.03586 0.15680 8 1PZ 0.02348 -0.05549 0.10464 -0.03721 0.03424 9 3 C 1S -0.18643 -0.02310 -0.25592 0.06504 0.21722 10 1PX -0.13530 0.12228 0.15327 0.05542 0.13333 11 1PY 0.01445 0.14325 -0.10518 0.10697 -0.09409 12 1PZ -0.00692 -0.08166 0.06750 -0.05517 0.03918 13 4 C 1S -0.16383 0.27278 0.04558 0.17436 -0.11550 14 1PX 0.10447 -0.06074 0.18212 -0.14171 -0.13565 15 1PY -0.01194 0.08728 -0.00143 0.08402 -0.16133 16 1PZ -0.06394 0.01776 -0.01627 0.00293 0.06344 17 5 C 1S 0.24879 -0.19518 0.21609 -0.27092 -0.05313 18 1PX 0.07883 -0.08428 0.05316 -0.13739 -0.06499 19 1PY -0.07956 0.11784 0.10597 -0.02949 -0.14528 20 1PZ -0.07870 0.06475 0.05552 -0.05816 -0.03475 21 6 C 1S 0.23656 -0.17923 -0.23308 0.21950 0.12802 22 1PX 0.10497 -0.10915 0.03805 -0.06412 0.02242 23 1PY 0.07519 -0.10311 0.09763 -0.11634 0.09976 24 1PZ -0.06670 0.05397 0.06291 -0.11757 -0.06681 25 7 H 1S -0.10001 0.14122 0.00355 -0.03525 -0.19264 26 8 H 1S -0.06069 0.14903 0.00013 0.12342 -0.11431 27 9 H 1S 0.15063 -0.11460 0.12165 -0.16038 -0.07417 28 10 H 1S 0.14004 -0.10533 -0.13228 0.13320 0.04765 29 11 C 1S 0.20299 0.26348 -0.02731 0.01859 0.24367 30 1PX 0.06762 0.05295 0.08820 0.06127 -0.02819 31 1PY 0.00578 -0.09220 0.01097 0.02490 -0.20431 32 1PZ 0.11155 0.03279 0.16167 0.17958 -0.01530 33 12 C 1S -0.23656 -0.17954 -0.23278 -0.21949 -0.12874 34 1PX 0.10451 0.10874 -0.03866 -0.06513 0.02143 35 1PY -0.07493 -0.10303 0.09743 0.11631 -0.10029 36 1PZ 0.06719 0.05470 0.06261 0.11717 0.06819 37 13 C 1S -0.24855 -0.19516 0.21642 0.27124 0.05358 38 1PX 0.07818 0.08359 -0.05383 -0.13794 -0.06613 39 1PY 0.07956 0.11784 0.10585 0.02916 0.14465 40 1PZ 0.07916 0.06558 0.05534 0.05724 0.03563 41 14 C 1S 0.16386 0.27263 0.04578 -0.17462 0.11475 42 1PX 0.10405 0.06039 -0.18231 -0.14162 -0.13551 43 1PY 0.01199 0.08731 -0.00145 -0.08433 0.16075 44 1PZ 0.06440 0.01839 -0.01666 -0.00391 -0.06284 45 15 C 1S 0.18627 -0.02308 -0.25629 -0.06496 -0.21595 46 1PX -0.13546 -0.12256 -0.15283 0.05595 0.13417 47 1PY -0.01466 0.14311 -0.10504 -0.10725 0.09460 48 1PZ 0.00762 -0.08113 0.06777 0.05507 -0.03938 49 16 C 1S 0.25178 -0.04112 0.26087 0.20445 -0.20660 50 1PX -0.12985 -0.09233 0.02922 -0.10460 0.07652 51 1PY -0.00345 -0.14278 -0.10412 -0.03570 -0.15632 52 1PZ -0.02284 -0.05514 0.10466 0.03777 -0.03497 53 17 H 1S 0.10003 0.14110 0.00367 0.03554 0.19331 54 18 H 1S -0.11065 -0.07982 -0.13582 -0.16338 -0.09515 55 19 H 1S -0.15046 -0.11461 0.12188 0.16064 0.07411 56 20 H 1S 0.06065 0.14900 0.00035 -0.12343 0.11394 57 21 H 1S 0.08247 0.15029 0.04641 -0.08707 0.11849 58 22 H 1S -0.10536 -0.09427 0.12961 0.19341 0.04807 59 23 H 1S -0.14008 -0.10546 -0.13211 -0.13330 -0.04788 60 24 H 1S 0.07314 0.17446 -0.03164 -0.02885 0.16517 61 25 H 1S -0.07334 0.17441 -0.03185 0.02852 -0.16451 62 26 H 1S 0.11077 -0.07964 -0.13601 0.16351 0.09385 63 27 H 1S 0.10542 -0.09442 0.12943 -0.19330 -0.04696 64 28 H 1S -0.08230 0.15040 0.04609 0.08699 -0.11922 65 29 H 1S 0.12949 -0.01903 0.17401 0.13954 -0.12650 66 30 H 1S -0.12901 -0.01944 0.17425 -0.13923 0.12580 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 -0.14886 -0.02866 0.00423 0.05420 -0.08829 2 1PX 0.02300 -0.27770 0.02140 0.11076 0.16385 3 1PY 0.11026 0.03309 0.24904 -0.05381 -0.05689 4 1PZ -0.00631 -0.11496 0.01986 -0.10990 0.10839 5 2 C 1S 0.18485 0.02507 0.00831 -0.19318 0.06214 6 1PX -0.03845 -0.17885 0.16607 -0.09255 0.04057 7 1PY -0.02249 -0.05047 0.05800 0.10303 0.01224 8 1PZ 0.19134 -0.22339 -0.16916 -0.11486 0.18159 9 3 C 1S -0.15606 -0.08393 0.00480 0.16741 -0.01091 10 1PX 0.18274 -0.04413 0.24404 0.12951 -0.00945 11 1PY -0.00596 -0.13826 -0.11036 0.04748 0.04784 12 1PZ 0.04241 -0.11443 -0.07754 -0.01687 0.06407 13 4 C 1S 0.14319 0.01203 0.00107 -0.04893 0.03296 14 1PX -0.02280 0.07053 -0.02023 -0.09130 -0.02049 15 1PY 0.10538 0.00341 -0.24426 -0.20454 0.20305 16 1PZ -0.01665 -0.19353 0.04881 0.20965 0.18367 17 5 C 1S -0.19126 0.02293 -0.01082 0.04787 -0.07172 18 1PX -0.14658 -0.06158 -0.22029 0.02007 0.16807 19 1PY -0.02363 0.12230 -0.09424 -0.11219 -0.08154 20 1PZ -0.07776 -0.15052 0.12551 0.23458 0.09723 21 6 C 1S 0.19378 -0.02428 0.00887 -0.03911 0.05359 22 1PX -0.01501 -0.14804 -0.14898 0.01764 0.27568 23 1PY -0.02148 0.11084 0.11064 -0.06457 -0.18019 24 1PZ -0.15470 -0.14172 0.16229 0.19843 -0.02119 25 7 H 1S -0.10288 -0.17879 -0.08452 0.05235 0.09028 26 8 H 1S 0.11435 0.09810 -0.11040 -0.19434 -0.00840 27 9 H 1S -0.12175 0.08433 -0.18135 -0.10591 -0.02965 28 10 H 1S 0.12226 -0.09806 -0.14988 -0.02854 0.24871 29 11 C 1S -0.14757 -0.02828 0.00410 -0.05427 0.08873 30 1PX -0.02213 0.27780 -0.02180 0.11129 0.16379 31 1PY 0.10917 0.03206 0.24914 0.05414 0.05783 32 1PZ -0.00710 -0.11400 0.01998 0.11024 -0.09928 33 12 C 1S 0.19346 -0.02457 0.00882 0.03930 -0.05437 34 1PX 0.01619 0.14898 0.14788 0.01908 0.27316 35 1PY -0.02180 0.10985 0.11074 0.06506 0.18628 36 1PZ -0.15468 -0.14049 0.16361 -0.19838 0.02424 37 13 C 1S -0.19075 0.02279 -0.01081 -0.04769 0.07269 38 1PX 0.14640 0.06174 0.21964 0.02136 0.16996 39 1PY -0.02249 0.12365 -0.09435 0.11228 0.07944 40 1PZ -0.07682 -0.14924 0.12715 -0.23373 -0.10346 41 14 C 1S 0.14360 0.01261 0.00096 0.04874 -0.03425 42 1PX 0.02169 -0.07094 0.02029 -0.09046 -0.01215 43 1PY 0.10641 0.00498 -0.24453 0.20395 -0.20512 44 1PZ -0.01583 -0.19340 0.04959 -0.20845 -0.19378 45 15 C 1S -0.15718 -0.08487 0.00504 -0.16708 0.01212 46 1PX -0.18196 0.04449 -0.24438 0.12850 -0.00737 47 1PY -0.00558 -0.13773 -0.11042 -0.04658 -0.04312 48 1PZ 0.04279 -0.11453 -0.07697 0.01624 -0.07243 49 16 C 1S 0.18379 0.02514 0.00806 0.19316 -0.06091 50 1PX 0.03931 0.17829 -0.16629 -0.09348 0.03642 51 1PY -0.02335 -0.05124 0.05815 -0.10356 -0.01966 52 1PZ 0.19091 -0.22324 -0.16896 0.11525 -0.18077 53 17 H 1S -0.10207 -0.17867 -0.08352 -0.05275 -0.08745 54 18 H 1S 0.16806 0.13527 -0.01337 0.14122 0.09327 55 19 H 1S -0.12107 0.08445 -0.18162 0.10562 0.03213 56 20 H 1S 0.11463 0.09828 -0.11179 0.19381 0.01280 57 21 H 1S 0.09945 -0.06350 -0.08958 0.03869 -0.19914 58 22 H 1S -0.17243 -0.11164 -0.00359 -0.17073 -0.10001 59 23 H 1S 0.12240 -0.09759 -0.15012 0.02869 -0.25034 60 24 H 1S -0.12719 0.14268 -0.12644 -0.03530 0.10727 61 25 H 1S -0.12827 0.14306 -0.12549 0.03527 -0.11152 62 26 H 1S 0.16836 0.13551 -0.01354 -0.14109 -0.09386 63 27 H 1S -0.17280 -0.11203 -0.00392 0.17107 0.09619 64 28 H 1S 0.09871 -0.06427 -0.09067 -0.03970 0.19135 65 29 H 1S 0.19098 -0.16951 -0.06147 0.19196 -0.15625 66 30 H 1S 0.19171 -0.16995 -0.06124 -0.19139 0.15883 16 17 18 19 20 O O O O O Eigenvalues -- -0.55992 -0.52339 -0.51322 -0.50700 -0.50209 1 1 C 1S -0.01469 -0.01143 -0.04635 -0.01596 0.02852 2 1PX -0.02437 -0.09324 -0.23469 0.20085 0.19560 3 1PY -0.01194 0.18979 -0.15354 0.19980 -0.19562 4 1PZ -0.22816 -0.16715 -0.06347 0.09746 -0.09324 5 2 C 1S -0.02331 0.05609 -0.00967 -0.02873 -0.08826 6 1PX -0.12134 0.02060 0.00725 0.03208 0.07017 7 1PY 0.17977 0.00350 -0.10028 -0.08696 0.23528 8 1PZ -0.06429 -0.02394 0.16741 0.01040 0.21335 9 3 C 1S -0.04897 -0.12597 0.08331 -0.15515 0.02720 10 1PX 0.06017 -0.08305 0.14388 -0.09380 0.00544 11 1PY -0.13895 -0.08317 0.23362 0.01167 -0.10534 12 1PZ 0.19967 0.07993 0.00157 -0.04393 0.10027 13 4 C 1S 0.04184 0.00958 -0.02816 0.05078 0.00530 14 1PX 0.21919 0.28065 -0.13176 0.05422 0.14953 15 1PY 0.08372 0.10519 -0.21853 0.05081 -0.18208 16 1PZ 0.25721 0.19885 0.21475 -0.16643 -0.13631 17 5 C 1S -0.03176 -0.01927 0.04522 -0.00262 0.03217 18 1PX 0.03525 -0.03221 0.00755 -0.23980 -0.17302 19 1PY 0.08578 0.07524 -0.04033 -0.19323 0.21907 20 1PZ 0.21602 0.23256 0.02738 0.09159 -0.08982 21 6 C 1S 0.02319 0.05323 -0.01889 0.07018 -0.03757 22 1PX -0.07064 -0.22429 -0.04482 0.01759 -0.16930 23 1PY -0.17411 -0.07104 0.12802 0.10093 -0.00963 24 1PZ -0.02511 -0.02340 -0.18444 0.29276 -0.03122 25 7 H 1S -0.09682 -0.19222 -0.08171 0.02748 0.15193 26 8 H 1S -0.13286 -0.11966 -0.19901 0.12988 -0.01510 27 9 H 1S -0.07440 -0.11304 0.00014 -0.21942 0.04844 28 10 H 1S 0.04752 -0.06408 -0.04472 -0.06751 -0.10406 29 11 C 1S -0.01162 0.01157 -0.04613 0.01562 0.02903 30 1PX 0.03122 -0.09354 0.23566 0.20351 -0.19136 31 1PY -0.00894 -0.19089 -0.15308 -0.19863 -0.19521 32 1PZ -0.23197 0.16461 -0.06435 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-0.05522 0.06563 -0.02612 40 1PZ 0.03333 -0.11983 0.01664 -0.03010 -0.06749 41 14 C 1S 0.03330 -0.17894 0.34600 -0.18700 0.04503 42 1PX 0.09738 -0.02983 0.01184 0.00637 -0.03801 43 1PY 0.06697 -0.16634 0.16398 -0.09346 -0.00414 44 1PZ -0.10257 0.17400 -0.02487 0.02583 -0.01033 45 15 C 1S -0.09652 0.21868 -0.03969 0.01587 -0.05456 46 1PX -0.14570 0.26383 0.06905 -0.01763 -0.05638 47 1PY -0.07139 -0.03867 -0.05771 0.03663 0.01047 48 1PZ 0.05454 -0.00381 0.02830 -0.02183 0.04390 49 16 C 1S -0.12415 -0.17807 0.04721 0.15455 -0.15150 50 1PX -0.03682 -0.06212 -0.05566 -0.11184 0.10825 51 1PY 0.00654 -0.04601 -0.03537 -0.04070 0.02175 52 1PZ -0.05216 -0.09389 0.03224 0.10696 -0.27929 53 17 H 1S 0.26322 0.02259 0.19686 0.35289 -0.13302 54 18 H 1S 0.17099 0.03395 -0.12617 0.03182 0.06337 55 19 H 1S 0.00974 -0.18167 0.09037 -0.08680 0.19496 56 20 H 1S -0.15018 0.32787 -0.29706 0.16775 -0.03118 57 21 H 1S 0.03388 0.08869 -0.28134 0.15027 -0.03713 58 22 H 1S -0.02340 0.03190 0.03942 -0.01980 0.26310 59 23 H 1S -0.26750 -0.06930 -0.11405 -0.10470 0.04377 60 24 H 1S -0.17159 -0.09915 0.09005 0.09207 0.05005 61 25 H 1S 0.17210 0.10167 0.08935 0.09117 -0.05142 62 26 H 1S -0.17145 -0.03391 -0.12656 0.03247 -0.06376 63 27 H 1S 0.02099 -0.02901 0.04013 -0.02599 -0.26578 64 28 H 1S -0.03178 -0.09157 -0.28150 0.15107 0.03288 65 29 H 1S 0.11814 0.18475 -0.07955 -0.22974 0.36062 66 30 H 1S -0.12011 -0.18118 -0.07783 -0.23610 -0.35494 61 62 63 64 65 V V V V V Eigenvalues -- 0.24247 0.24292 0.24559 0.24577 0.25218 1 1 C 1S -0.05121 0.07301 -0.02043 0.12308 -0.11517 2 1PX 0.03039 0.05981 -0.01592 0.00391 0.06239 3 1PY 0.05073 -0.02642 0.03180 -0.09625 0.04401 4 1PZ -0.00572 0.01388 -0.13154 0.08269 0.08567 5 2 C 1S -0.01744 -0.08683 0.08537 -0.12208 0.06533 6 1PX 0.00065 -0.05865 0.04855 -0.01525 -0.09764 7 1PY -0.02482 0.01291 -0.02377 0.01247 0.07990 8 1PZ -0.01638 -0.13190 0.06778 -0.07750 -0.11471 9 3 C 1S -0.00955 -0.08181 -0.01051 0.02146 -0.20978 10 1PX -0.01739 0.09247 -0.01014 -0.06526 0.32322 11 1PY -0.03878 -0.03381 0.01165 -0.07354 0.12894 12 1PZ 0.02178 0.04086 -0.00754 0.04359 -0.03938 13 4 C 1S 0.09547 0.03981 0.06387 0.13683 -0.28279 14 1PX -0.06805 -0.06975 0.05733 -0.05111 -0.02134 15 1PY 0.08662 0.06133 0.02608 0.05160 -0.08469 16 1PZ -0.01562 -0.03083 0.04897 -0.04673 -0.02744 17 5 C 1S 0.34358 0.27256 -0.15118 0.06150 0.08676 18 1PX 0.20200 0.14022 -0.11703 0.08934 0.00212 19 1PY -0.02729 -0.02324 -0.05383 -0.00020 0.07248 20 1PZ 0.03269 0.00975 -0.13793 0.09763 0.03373 21 6 C 1S -0.17963 -0.26042 -0.35349 0.21681 0.11560 22 1PX -0.09793 -0.06869 0.05865 -0.05114 -0.01949 23 1PY -0.02264 0.01101 0.04151 0.00689 -0.04138 24 1PZ 0.05605 0.10740 0.25825 -0.17731 -0.06170 25 7 H 1S 0.04216 -0.10136 0.08418 -0.15441 0.02388 26 8 H 1S -0.11030 -0.08163 -0.01337 -0.14013 0.18165 27 9 H 1S -0.27740 -0.22165 0.08169 -0.01819 -0.05894 28 10 H 1S 0.17840 0.23721 0.24448 -0.12857 -0.08468 29 11 C 1S -0.04888 -0.07290 0.01829 -0.12363 0.11513 30 1PX -0.03079 0.05874 0.01432 0.00945 0.06204 31 1PY 0.04980 0.02675 0.00123 0.10145 -0.04449 32 1PZ -0.00552 -0.01404 -0.10164 -0.11798 -0.08501 33 12 C 1S -0.18235 0.25436 -0.27705 -0.31214 -0.11556 34 1PX 0.09940 -0.06586 -0.04272 -0.06772 -0.01967 35 1PY -0.02272 -0.01043 0.04183 0.00475 0.04147 36 1PZ 0.05669 -0.10533 0.19599 0.24512 0.06139 37 13 C 1S 0.35159 -0.26746 -0.12595 -0.09984 -0.08680 38 1PX -0.20689 0.13719 0.08645 0.11886 0.00248 39 1PY -0.02770 0.02214 -0.05145 -0.01503 -0.07240 40 1PZ 0.03279 -0.00896 -0.10295 -0.13229 -0.03398 41 14 C 1S 0.09663 -0.03596 0.10097 -0.11289 0.28312 42 1PX 0.06992 -0.06883 -0.03988 -0.06505 -0.02176 43 1PY 0.08827 -0.05890 0.04011 -0.04205 0.08490 44 1PZ -0.01567 0.03042 0.03303 0.05831 0.02829 45 15 C 1S -0.01052 0.08153 -0.00498 -0.02369 0.20973 46 1PX 0.01671 0.09293 0.02728 -0.05999 0.32339 47 1PY -0.04015 0.03285 -0.01008 0.07376 -0.12883 48 1PZ 0.02228 -0.04055 0.00570 -0.04356 0.03853 49 16 C 1S -0.01880 0.08611 0.04514 0.14134 -0.06537 50 1PX -0.00023 -0.05812 -0.04126 -0.02847 -0.09735 51 1PY -0.02460 -0.01348 -0.01831 -0.01877 -0.07991 52 1PZ -0.01708 0.13134 0.04118 0.09392 0.11477 53 17 H 1S 0.03983 0.10085 0.03379 0.17263 -0.02413 54 18 H 1S 0.11450 -0.20566 0.31143 0.38205 0.11623 55 19 H 1S -0.28381 0.21755 0.07243 0.03895 0.05891 56 20 H 1S -0.11231 0.07811 -0.05408 0.13024 -0.18177 57 21 H 1S -0.06685 0.00993 -0.11116 0.03619 -0.22403 58 22 H 1S -0.33812 0.24004 0.17375 0.19043 0.06988 59 23 H 1S 0.18143 -0.23143 0.19820 0.19553 0.08494 60 24 H 1S 0.05172 0.03291 -0.06282 0.07814 -0.18422 61 25 H 1S 0.05344 -0.03236 -0.03579 -0.09275 0.18458 62 26 H 1S 0.11348 0.21022 0.40693 -0.27362 -0.11668 63 27 H 1S -0.33018 -0.24482 0.22330 -0.13433 -0.06969 64 28 H 1S -0.06667 -0.01341 -0.09597 -0.06646 0.22341 65 29 H 1S 0.02799 -0.18676 -0.07295 -0.18328 -0.07227 66 30 H 1S 0.02627 0.18795 -0.12516 0.15387 0.07239 66 V Eigenvalues -- 0.25561 1 1 C 1S -0.33597 2 1PX 0.07385 3 1PY 0.19394 4 1PZ 0.06310 5 2 C 1S -0.07464 6 1PX 0.04332 7 1PY -0.11506 8 1PZ -0.09098 9 3 C 1S 0.09836 10 1PX -0.14356 11 1PY -0.08140 12 1PZ 0.05837 13 4 C 1S 0.12858 14 1PX -0.01716 15 1PY 0.03912 16 1PZ 0.00164 17 5 C 1S 0.04735 18 1PX 0.05333 19 1PY -0.02338 20 1PZ -0.01824 21 6 C 1S 0.03228 22 1PX -0.06374 23 1PY -0.05935 24 1PZ 0.00989 25 7 H 1S 0.21178 26 8 H 1S -0.08945 27 9 H 1S -0.04785 28 10 H 1S -0.01026 29 11 C 1S 0.33570 30 1PX 0.07280 31 1PY -0.19464 32 1PZ -0.06141 33 12 C 1S -0.03107 34 1PX -0.06302 35 1PY 0.05941 36 1PZ -0.01117 37 13 C 1S -0.04724 38 1PX 0.05292 39 1PY 0.02347 40 1PZ 0.01898 41 14 C 1S -0.12868 42 1PX -0.01696 43 1PY -0.03931 44 1PZ -0.00212 45 15 C 1S -0.09839 46 1PX -0.14375 47 1PY 0.08141 48 1PZ -0.05793 49 16 C 1S 0.07436 50 1PX 0.04364 51 1PY 0.11512 52 1PZ 0.09037 53 17 H 1S -0.21214 54 18 H 1S 0.03527 55 19 H 1S 0.04789 56 20 H 1S 0.08947 57 21 H 1S 0.08690 58 22 H 1S 0.04326 59 23 H 1S 0.00983 60 24 H 1S -0.40515 61 25 H 1S 0.40574 62 26 H 1S -0.03701 63 27 H 1S -0.04363 64 28 H 1S -0.08666 65 29 H 1S -0.08660 66 30 H 1S 0.08726 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08819 2 1PX 0.00133 1.07341 3 1PY -0.04300 0.00402 1.04823 4 1PZ -0.00035 0.07778 0.00324 1.05651 5 2 C 1S 0.21710 -0.24592 0.28699 0.26946 1.10279 6 1PX 0.20080 -0.09636 0.24426 0.22799 0.01306 7 1PY -0.25957 0.26451 -0.21089 -0.30561 -0.01890 8 1PZ -0.28298 0.25374 -0.31347 -0.23204 0.04790 9 3 C 1S -0.00059 0.00062 -0.00778 -0.00036 0.19648 10 1PX -0.00230 0.00666 -0.00199 -0.00663 0.10222 11 1PY 0.00124 -0.00557 0.00774 0.00849 -0.36969 12 1PZ 0.00059 0.00666 -0.02625 -0.00005 0.15158 13 4 C 1S -0.00744 -0.00439 -0.00818 0.00416 -0.00537 14 1PX -0.00382 0.00019 -0.00658 0.00238 0.00309 15 1PY 0.01110 0.00435 0.01236 -0.00458 0.01498 16 1PZ 0.00362 -0.00409 0.00512 0.00359 -0.01363 17 5 C 1S -0.00352 -0.00979 -0.00736 -0.00593 -0.02645 18 1PX 0.00238 0.00630 0.00597 -0.00960 0.02044 19 1PY 0.00683 0.02012 0.01690 -0.00917 0.00310 20 1PZ -0.01461 -0.00174 0.00648 0.01193 -0.00096 21 6 C 1S 0.20047 0.23580 0.25135 -0.27489 -0.00373 22 1PX -0.23973 -0.16269 -0.24248 0.27873 0.00958 23 1PY -0.20963 -0.21486 -0.14147 0.27273 -0.00575 24 1PZ 0.30699 0.29736 0.30918 -0.28350 -0.00530 25 7 H 1S 0.50992 0.51921 -0.48157 0.46155 -0.01126 26 8 H 1S 0.00011 0.00107 -0.00148 -0.00059 0.03246 27 9 H 1S 0.03694 0.03303 0.03766 -0.03621 0.01023 28 10 H 1S -0.01009 -0.00371 -0.01085 0.00073 0.03428 29 11 C 1S -0.02599 0.02859 0.01462 0.01185 -0.00626 30 1PX -0.02858 0.02926 0.01971 0.01580 -0.01895 31 1PY 0.01477 -0.01992 -0.02211 -0.02333 0.00432 32 1PZ 0.01173 -0.01564 -0.02307 -0.02152 0.00491 33 12 C 1S 0.00233 -0.00153 -0.00085 -0.00024 0.01186 34 1PX 0.00216 -0.00115 -0.00054 -0.00009 0.01343 35 1PY -0.00188 0.00071 0.00165 0.00115 -0.01168 36 1PZ 0.00366 -0.00333 -0.00269 -0.00184 0.01855 37 13 C 1S -0.00008 0.00085 0.00410 0.00361 0.00204 38 1PX 0.00223 -0.00191 0.00528 0.00468 -0.00303 39 1PY 0.00417 -0.00492 -0.00077 -0.00131 -0.00205 40 1PZ 0.00096 -0.00137 -0.00026 -0.00027 0.00050 41 14 C 1S -0.00334 0.00428 -0.00482 -0.00342 0.03182 42 1PX -0.00336 0.00472 -0.00518 -0.00415 0.04323 43 1PY 0.00218 -0.00279 0.00337 0.00230 -0.02610 44 1PZ -0.00529 0.00517 -0.00655 -0.00553 0.02075 45 15 C 1S 0.01649 -0.01402 0.01982 0.02145 -0.02355 46 1PX 0.00502 -0.00312 0.00459 0.00722 0.00279 47 1PY 0.01284 -0.01434 0.01932 0.00911 -0.00953 48 1PZ 0.04791 -0.04249 0.05797 0.04921 -0.01327 49 16 C 1S -0.00629 0.01891 0.00428 0.00489 0.17410 50 1PX -0.01880 0.03644 -0.01792 -0.01164 0.41767 51 1PY 0.01093 -0.00955 0.00826 0.00382 -0.10006 52 1PZ 0.00509 0.00200 0.00189 0.00234 0.00052 53 17 H 1S 0.00401 -0.00380 -0.00362 -0.00288 0.01857 54 18 H 1S 0.00173 -0.00274 -0.00101 -0.00174 0.00032 55 19 H 1S 0.00009 -0.00017 -0.00212 -0.00177 0.00427 56 20 H 1S 0.00516 -0.00478 0.00639 0.00567 -0.00379 57 21 H 1S -0.00559 0.00546 -0.00682 -0.00507 0.00033 58 22 H 1S -0.00037 0.00042 0.00044 0.00044 0.00163 59 23 H 1S -0.00147 0.00131 -0.00056 -0.00088 -0.00420 60 24 H 1S 0.00059 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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 0.865329 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866128 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.868366 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859334 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874126 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874103 Mulliken charges: 1 1 C -0.266343 2 C -0.114987 3 C -0.052856 4 C -0.256456 5 C -0.240004 6 C -0.244303 7 H 0.126471 8 H 0.139878 9 H 0.121726 10 H 0.120219 11 C -0.266299 12 C -0.244340 13 C -0.240001 14 C -0.256429 15 C -0.052987 16 C -0.115015 17 H 0.126517 18 H 0.134030 19 H 0.121734 20 H 0.139794 21 H 0.140661 22 H 0.131578 23 H 0.120201 24 H 0.134597 25 H 0.134671 26 H 0.133872 27 H 0.131634 28 H 0.140666 29 H 0.125874 30 H 0.125897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005201 2 C 0.010911 3 C -0.052856 4 C 0.024088 5 C 0.013355 6 C 0.009787 11 C -0.005185 12 C 0.009891 13 C 0.013311 14 C 0.024026 15 C -0.052987 16 C 0.010859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.1252 Z= -0.5656 Tot= 0.5793 N-N= 4.203055812892D+02 E-N=-7.566953546802D+02 KE=-4.371311711382D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117057 -1.182821 2 O -1.053353 -1.123386 3 O -1.004075 -1.062735 4 O -0.967171 -1.037425 5 O -0.929954 -0.999444 6 O -0.857173 -0.921031 7 O -0.818587 -0.875710 8 O -0.805935 -0.859795 9 O -0.741845 -0.805885 10 O -0.694424 -0.755252 11 O -0.670829 -0.741994 12 O -0.617035 -0.662618 13 O -0.600252 -0.628438 14 O -0.586703 -0.638737 15 O -0.564943 -0.617588 16 O -0.559917 -0.593194 17 O -0.523391 -0.568010 18 O -0.513217 -0.556716 19 O -0.507005 -0.554294 20 O -0.502086 -0.535520 21 O -0.468325 -0.510063 22 O -0.468206 -0.517776 23 O -0.461341 -0.511484 24 O -0.451473 -0.480283 25 O -0.441169 -0.477603 26 O -0.431559 -0.499938 27 O -0.431333 -0.477270 28 O -0.418390 -0.474490 29 O -0.401655 -0.465698 30 O -0.401127 -0.456682 31 O -0.389073 -0.440833 32 O -0.371689 -0.419009 33 O -0.320221 -0.404836 34 V 0.059405 -0.305489 35 V 0.134830 -0.247140 36 V 0.136148 -0.244738 37 V 0.150135 -0.220667 38 V 0.157116 -0.223390 39 V 0.160918 -0.210413 40 V 0.162381 -0.228667 41 V 0.164438 -0.232382 42 V 0.168888 -0.222487 43 V 0.178967 -0.220571 44 V 0.179521 -0.231558 45 V 0.183722 -0.245401 46 V 0.197594 -0.237538 47 V 0.199551 -0.249054 48 V 0.205384 -0.271973 49 V 0.211852 -0.256703 50 V 0.212772 -0.263429 51 V 0.216125 -0.259260 52 V 0.224264 -0.262630 53 V 0.225653 -0.251106 54 V 0.226593 -0.250212 55 V 0.231319 -0.271879 56 V 0.231577 -0.248562 57 V 0.232099 -0.253540 58 V 0.238753 -0.280662 59 V 0.239963 -0.273240 60 V 0.240526 -0.265697 61 V 0.242472 -0.269846 62 V 0.242920 -0.272445 63 V 0.245589 -0.265718 64 V 0.245768 -0.263539 65 V 0.252184 -0.230286 66 V 0.255605 -0.255987 Total kinetic energy from orbitals=-4.371311711382D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C12H18|PK1615|09-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-5.0613983853,-1.0286027968,-0.287 1564073|C,-4.2768746915,-0.0900112033,-1.1985804606|C,-4.1526864338,1. 3229058825,-0.6067795736|C,-5.2981107125,2.081791537,-0.0784583595|C,- 6.4397059911,1.0853353849,0.2272739291|C,-5.8992796545,-0.2565042963,0 .7538695591|H,-5.7221949656,-1.6721987278,-0.8959132779|H,-5.008941785 9,2.6331144955,0.8389198498|H,-7.1329071507,1.5265956069,0.9649314317| H,-6.7406367132,-0.889145645,1.0899707256|C,-1.9112012909,-1.036190491 5,-0.2926834968|C,-1.0748214709,-0.2677425211,0.7520957064|C,-0.523857 1919,1.069916352,0.2257408928|C,-1.6580679476,2.073139116,-0.085884261 5|C,-2.8091718535,1.3197976757,-0.60986829|C,-2.6943752011,-0.09392985 74,-1.2017577226|H,-1.2494294823,-1.677243953,-0.9030600152|H,-1.70206 65413,-0.0713547615,1.6438288439|H,0.1692711526,1.5078546131,0.9654065 914|H,-1.9428943497,2.6324162671,0.8279233112|H,-1.3101243802,2.833015 5154,-0.8134689884|H,0.0691977238,0.8882740719,-0.6904611008|H,-0.2392 835772,-0.9047065972,1.0943186486|H,-2.6076319365,-1.7255771849,0.2308 696621|H,-4.3656404735,-1.7160698206,0.239900722|H,-5.2762239929,-0.06 55353729,1.6496579108|H,-7.0304235509,0.9087007141,-0.6914302375|H,-5. 6401816272,2.84894496,-0.8011253382|H,-2.2887086794,-0.1159988199,-2.2 273458435|H,-4.6865883553,-0.1093393926,-2.2226905712||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0108348|RMSD=6.679e-009|RMSF=1.496e-005|Dipol e=-0.0002648,-0.0570957,0.2206393|PG=C01 [X(C12H18)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 12:50:45 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.0613983853,-1.0286027968,-0.2871564073 C,0,-4.2768746915,-0.0900112033,-1.1985804606 C,0,-4.1526864338,1.3229058825,-0.6067795736 C,0,-5.2981107125,2.081791537,-0.0784583595 C,0,-6.4397059911,1.0853353849,0.2272739291 C,0,-5.8992796545,-0.2565042963,0.7538695591 H,0,-5.7221949656,-1.6721987278,-0.8959132779 H,0,-5.0089417859,2.6331144955,0.8389198498 H,0,-7.1329071507,1.5265956069,0.9649314317 H,0,-6.7406367132,-0.889145645,1.0899707256 C,0,-1.9112012909,-1.0361904915,-0.2926834968 C,0,-1.0748214709,-0.2677425211,0.7520957064 C,0,-0.5238571919,1.069916352,0.2257408928 C,0,-1.6580679476,2.073139116,-0.0858842615 C,0,-2.8091718535,1.3197976757,-0.60986829 C,0,-2.6943752011,-0.0939298574,-1.2017577226 H,0,-1.2494294823,-1.677243953,-0.9030600152 H,0,-1.7020665413,-0.0713547615,1.6438288439 H,0,0.1692711526,1.5078546131,0.9654065914 H,0,-1.9428943497,2.6324162671,0.8279233112 H,0,-1.3101243802,2.8330155154,-0.8134689884 H,0,0.0691977238,0.8882740719,-0.6904611008 H,0,-0.2392835772,-0.9047065972,1.0943186486 H,0,-2.6076319365,-1.7255771849,0.2308696621 H,0,-4.3656404735,-1.7160698206,0.239900722 H,0,-5.2762239929,-0.0655353729,1.6496579108 H,0,-7.0304235509,0.9087007141,-0.6914302375 H,0,-5.6401816272,2.84894496,-0.8011253382 H,0,-2.2887086794,-0.1159988199,-2.2273458435 H,0,-4.6865883553,-0.1093393926,-2.2226905712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5255 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1052 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.1111 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5825 calculate D2E/DX2 analytically ! ! R7 R(2,30) 1.1032 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4721 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5458 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1087 calculate D2E/DX2 analytically ! ! R12 R(4,28) 1.1081 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5394 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1043 calculate D2E/DX2 analytically ! ! R15 R(5,27) 1.1064 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.105 calculate D2E/DX2 analytically ! ! R17 R(6,26) 1.1077 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5432 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.5257 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.1052 calculate D2E/DX2 analytically ! ! R21 R(11,24) 1.111 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5395 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.1078 calculate D2E/DX2 analytically ! ! R24 R(12,23) 1.105 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.546 calculate D2E/DX2 analytically ! ! R26 R(13,19) 1.1042 calculate D2E/DX2 analytically ! ! R27 R(13,22) 1.1064 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4721 calculate D2E/DX2 analytically ! ! R29 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R30 R(14,21) 1.1081 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.5369 calculate D2E/DX2 analytically ! ! R32 R(16,29) 1.1031 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9871 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.6754 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 110.003 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.7714 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 109.2405 calculate D2E/DX2 analytically ! ! A6 A(7,1,25) 105.9847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1566 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 120.9272 calculate D2E/DX2 analytically ! ! A9 A(1,2,30) 110.6621 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 85.5404 calculate D2E/DX2 analytically ! ! A11 A(3,2,30) 113.8022 calculate D2E/DX2 analytically ! ! A12 A(16,2,30) 111.6835 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.3164 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 94.4617 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 141.2708 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.258 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 110.5105 calculate D2E/DX2 analytically ! ! A18 A(3,4,28) 111.288 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 110.4576 calculate D2E/DX2 analytically ! ! A20 A(5,4,28) 110.3218 calculate D2E/DX2 analytically ! ! A21 A(8,4,28) 106.0152 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.7319 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.7628 calculate D2E/DX2 analytically ! ! A24 A(4,5,27) 109.449 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 109.8875 calculate D2E/DX2 analytically ! ! A26 A(6,5,27) 109.4088 calculate D2E/DX2 analytically ! ! A27 A(9,5,27) 106.4581 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 113.3228 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 109.3967 calculate D2E/DX2 analytically ! ! A30 A(1,6,26) 109.0473 calculate D2E/DX2 analytically ! ! A31 A(5,6,10) 109.6198 calculate D2E/DX2 analytically ! ! A32 A(5,6,26) 108.893 calculate D2E/DX2 analytically ! ! A33 A(10,6,26) 106.3191 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 111.9668 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 109.7674 calculate D2E/DX2 analytically ! ! A36 A(12,11,24) 109.2485 calculate D2E/DX2 analytically ! ! A37 A(16,11,17) 109.6658 calculate D2E/DX2 analytically ! ! A38 A(16,11,24) 110.0131 calculate D2E/DX2 analytically ! ! A39 A(17,11,24) 106.0027 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 113.2761 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 109.0488 calculate D2E/DX2 analytically ! ! A42 A(11,12,23) 109.4173 calculate D2E/DX2 analytically ! ! A43 A(13,12,18) 108.8947 calculate D2E/DX2 analytically ! ! A44 A(13,12,23) 109.6428 calculate D2E/DX2 analytically ! ! A45 A(18,12,23) 106.322 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 111.7287 calculate D2E/DX2 analytically ! ! A47 A(12,13,19) 109.8913 calculate D2E/DX2 analytically ! ! A48 A(12,13,22) 109.4094 calculate D2E/DX2 analytically ! ! A49 A(14,13,19) 109.7659 calculate D2E/DX2 analytically ! ! A50 A(14,13,22) 109.4432 calculate D2E/DX2 analytically ! ! A51 A(19,13,22) 106.4599 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 108.2607 calculate D2E/DX2 analytically ! ! A53 A(13,14,20) 110.4704 calculate D2E/DX2 analytically ! ! A54 A(13,14,21) 110.3034 calculate D2E/DX2 analytically ! ! A55 A(15,14,20) 110.5283 calculate D2E/DX2 analytically ! ! A56 A(15,14,21) 111.2689 calculate D2E/DX2 analytically ! ! A57 A(20,14,21) 106.0194 calculate D2E/DX2 analytically ! ! A58 A(3,15,14) 141.2544 calculate D2E/DX2 analytically ! ! A59 A(3,15,16) 94.4567 calculate D2E/DX2 analytically ! ! A60 A(14,15,16) 123.3254 calculate D2E/DX2 analytically ! ! A61 A(2,16,11) 120.9083 calculate D2E/DX2 analytically ! ! A62 A(2,16,15) 85.5412 calculate D2E/DX2 analytically ! ! A63 A(2,16,29) 111.6945 calculate D2E/DX2 analytically ! ! A64 A(11,16,15) 112.1463 calculate D2E/DX2 analytically ! ! A65 A(11,16,29) 110.6614 calculate D2E/DX2 analytically ! ! A66 A(15,16,29) 113.8231 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 17.95 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 116.3511 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,30) -110.3134 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 140.0767 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,16) -121.5222 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,30) 11.8133 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -103.7303 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,16) -5.3292 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,30) 128.0063 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.7062 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 156.3531 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,26) -87.7529 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -88.3656 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 34.2812 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,26) 150.1753 calculate D2E/DX2 analytically ! ! D16 D(25,1,6,5) 155.8233 calculate D2E/DX2 analytically ! ! D17 D(25,1,6,10) -81.5298 calculate D2E/DX2 analytically ! ! D18 D(25,1,6,26) 34.3642 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -49.3137 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) 121.6774 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) -170.972 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,15) 0.0191 calculate D2E/DX2 analytically ! ! D23 D(30,2,3,4) 77.2722 calculate D2E/DX2 analytically ! ! D24 D(30,2,3,15) -111.7367 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,11) -0.0316 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,15) -113.2362 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,29) 132.8726 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,11) 113.188 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,15) -0.0167 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,29) -113.9079 calculate D2E/DX2 analytically ! ! D31 D(30,2,16,11) -132.9446 calculate D2E/DX2 analytically ! ! D32 D(30,2,16,15) 113.8507 calculate D2E/DX2 analytically ! ! D33 D(30,2,16,29) -0.0405 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 19.4677 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) 140.5567 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,28) -101.9336 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,5) -146.0828 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,8) -24.9938 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,28) 92.5159 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,14) -167.8711 calculate D2E/DX2 analytically ! ! D41 D(2,3,15,16) -0.0196 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,14) 0.0563 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,16) 167.9078 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 35.7727 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 157.9358 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,27) -85.5682 calculate D2E/DX2 analytically ! ! D47 D(8,4,5,6) -85.349 calculate D2E/DX2 analytically ! ! D48 D(8,4,5,9) 36.8141 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,27) 153.31 calculate D2E/DX2 analytically ! ! D50 D(28,4,5,6) 157.7685 calculate D2E/DX2 analytically ! ! D51 D(28,4,5,9) -80.0684 calculate D2E/DX2 analytically ! ! D52 D(28,4,5,27) 36.4275 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -65.1524 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 172.3244 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,26) 56.3933 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 172.7561 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 50.233 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,26) -65.6982 calculate D2E/DX2 analytically ! ! D59 D(27,5,6,1) 56.2118 calculate D2E/DX2 analytically ! ! D60 D(27,5,6,10) -66.3114 calculate D2E/DX2 analytically ! ! D61 D(27,5,6,26) 177.7575 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,13) -34.2157 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,18) 87.2154 calculate D2E/DX2 analytically ! ! D64 D(16,11,12,23) -156.8748 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,13) 87.8274 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,18) -150.7415 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,23) -34.8318 calculate D2E/DX2 analytically ! ! D68 D(24,11,12,13) -156.3377 calculate D2E/DX2 analytically ! ! D69 D(24,11,12,18) -34.9066 calculate D2E/DX2 analytically ! ! D70 D(24,11,12,23) 81.0032 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,2) -115.8725 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,15) -17.4868 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,29) 110.7959 calculate D2E/DX2 analytically ! ! D74 D(17,11,16,2) 122.0263 calculate D2E/DX2 analytically ! ! D75 D(17,11,16,15) -139.5879 calculate D2E/DX2 analytically ! ! D76 D(17,11,16,29) -11.3053 calculate D2E/DX2 analytically ! ! D77 D(24,11,16,2) 5.8114 calculate D2E/DX2 analytically ! ! D78 D(24,11,16,15) 104.1971 calculate D2E/DX2 analytically ! ! D79 D(24,11,16,29) -127.5202 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,14) 65.2512 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,19) -172.653 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,22) -56.104 calculate D2E/DX2 analytically ! ! D83 D(18,12,13,14) -56.2664 calculate D2E/DX2 analytically ! ! D84 D(18,12,13,19) 65.8294 calculate D2E/DX2 analytically ! ! D85 D(18,12,13,22) -177.6216 calculate D2E/DX2 analytically ! ! D86 D(23,12,13,14) -172.2148 calculate D2E/DX2 analytically ! ! D87 D(23,12,13,19) -50.1189 calculate D2E/DX2 analytically ! ! D88 D(23,12,13,22) 66.43 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -35.4297 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) 85.7235 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,21) -157.3922 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,15) -157.5975 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,20) -36.4443 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,21) 80.4399 calculate D2E/DX2 analytically ! ! D95 D(22,13,14,15) 85.906 calculate D2E/DX2 analytically ! ! D96 D(22,13,14,20) -152.9408 calculate D2E/DX2 analytically ! ! D97 D(22,13,14,21) -36.0566 calculate D2E/DX2 analytically ! ! D98 D(13,14,15,3) 145.5841 calculate D2E/DX2 analytically ! ! D99 D(13,14,15,16) -19.8733 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,3) 24.4667 calculate D2E/DX2 analytically ! ! D101 D(20,14,15,16) -140.9907 calculate D2E/DX2 analytically ! ! D102 D(21,14,15,3) -93.0476 calculate D2E/DX2 analytically ! ! D103 D(21,14,15,16) 101.495 calculate D2E/DX2 analytically ! ! D104 D(3,15,16,2) 0.0191 calculate D2E/DX2 analytically ! ! D105 D(3,15,16,11) -121.6173 calculate D2E/DX2 analytically ! ! D106 D(3,15,16,29) 111.7892 calculate D2E/DX2 analytically ! ! D107 D(14,15,16,2) 170.9496 calculate D2E/DX2 analytically ! ! D108 D(14,15,16,11) 49.3133 calculate D2E/DX2 analytically ! ! D109 D(14,15,16,29) -77.2803 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 -5.061398 -1.028603 -0.287156 2 6 0 -4.276875 -0.090011 -1.198580 3 6 0 -4.152686 1.322906 -0.606780 4 6 0 -5.298111 2.081792 -0.078458 5 6 0 -6.439706 1.085335 0.227274 6 6 0 -5.899280 -0.256504 0.753870 7 1 0 -5.722195 -1.672199 -0.895913 8 1 0 -5.008942 2.633114 0.838920 9 1 0 -7.132907 1.526596 0.964931 10 1 0 -6.740637 -0.889146 1.089971 11 6 0 -1.911201 -1.036190 -0.292683 12 6 0 -1.074821 -0.267743 0.752096 13 6 0 -0.523857 1.069916 0.225741 14 6 0 -1.658068 2.073139 -0.085884 15 6 0 -2.809172 1.319798 -0.609868 16 6 0 -2.694375 -0.093930 -1.201758 17 1 0 -1.249429 -1.677244 -0.903060 18 1 0 -1.702067 -0.071355 1.643829 19 1 0 0.169271 1.507855 0.965407 20 1 0 -1.942894 2.632416 0.827923 21 1 0 -1.310124 2.833016 -0.813469 22 1 0 0.069198 0.888274 -0.690461 23 1 0 -0.239284 -0.904707 1.094319 24 1 0 -2.607632 -1.725577 0.230870 25 1 0 -4.365640 -1.716070 0.239901 26 1 0 -5.276224 -0.065535 1.649658 27 1 0 -7.030424 0.908701 -0.691430 28 1 0 -5.640182 2.848945 -0.801125 29 1 0 -2.288709 -0.115999 -2.227346 30 1 0 -4.686588 -0.109339 -2.222691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525492 0.000000 3 C 2.541163 1.536875 0.000000 4 C 3.126362 2.648457 1.472083 0.000000 5 C 2.575482 2.844704 2.445924 1.545845 0.000000 6 C 1.543346 2.544008 2.719649 2.553782 1.539447 7 H 1.105194 2.164226 3.393760 3.865297 3.062738 8 H 3.831315 3.478900 2.130696 1.108674 2.194725 9 H 3.519646 3.930792 3.375423 2.182518 1.104254 10 H 2.176182 3.456328 3.803895 3.503224 2.175633 11 C 3.150211 2.704129 3.269289 4.608564 5.027781 12 C 4.189481 3.753648 3.721553 4.903703 5.557719 13 C 5.025547 4.178428 3.731688 4.889778 5.915869 14 C 4.609118 3.574278 2.656559 3.640061 4.892636 15 C 3.269809 2.118560 1.343522 2.656661 3.733170 16 C 2.704239 1.582508 2.118512 3.574214 4.178552 17 H 3.915505 3.431044 4.185401 5.585887 5.987359 18 H 3.991258 3.835267 3.607595 4.531429 5.078365 19 H 5.946632 5.196559 4.602748 5.595652 6.663478 20 H 4.936753 4.118955 2.942171 3.518834 4.793282 21 H 5.409358 4.182583 3.225416 4.124150 5.518164 22 H 5.491820 4.483701 4.245022 5.532362 6.576237 23 H 5.017630 4.714155 4.813597 5.990518 6.569419 24 H 2.602901 2.739484 3.518821 4.672303 4.752477 25 H 1.111071 2.172826 3.161897 3.923596 3.485653 26 H 2.173683 3.018569 2.877780 2.756425 2.168264 27 H 2.791710 2.972652 2.908626 2.180088 1.106420 28 H 3.954052 3.264053 2.139908 1.108054 2.192524 29 H 3.504995 2.238713 2.858513 4.301686 4.969823 30 H 2.175275 1.103196 2.224308 3.126139 3.240833 6 7 8 9 10 6 C 0.000000 7 H 2.181131 0.000000 8 H 3.024869 4.696179 0.000000 9 H 2.178492 3.960447 2.398227 0.000000 10 H 1.105025 2.365192 3.932952 2.450575 0.000000 11 C 4.196183 3.910507 4.933591 5.951107 5.025615 12 C 4.824472 5.127037 4.888743 6.321815 5.709795 13 C 5.561787 5.983312 4.789109 6.665921 6.575193 14 C 4.911242 5.585770 3.520964 5.601499 5.999189 15 C 3.727368 4.185638 2.943259 4.606240 4.819263 16 C 3.757968 3.428143 4.118052 5.198193 4.717692 17 H 5.136635 4.472774 5.978931 6.954803 5.894627 18 H 4.294520 5.017412 4.347120 5.701612 5.134465 19 H 6.323371 6.948858 5.300575 7.302202 7.314913 20 H 4.899421 5.982009 3.066067 5.308281 5.957214 21 H 5.749959 6.306355 4.056057 6.226897 6.853323 22 H 6.246546 6.335492 5.583097 7.417418 7.259683 23 H 5.707156 5.883229 5.943992 7.310952 6.501373 24 H 3.642341 3.312551 5.013403 5.620818 4.303417 25 H 2.178657 1.769813 4.437123 4.324155 2.654624 26 H 1.107747 3.043056 2.830450 2.539883 1.770900 27 H 2.173955 2.900744 3.066262 1.770828 2.547473 28 H 3.482665 4.522881 1.770535 2.663793 4.331347 29 H 4.684401 3.997912 4.935512 6.029512 5.605534 30 H 3.217482 2.296813 4.122914 4.338398 3.975039 11 12 13 14 15 11 C 0.000000 12 C 1.543246 0.000000 13 C 2.574718 1.539462 0.000000 14 C 3.126463 2.553843 1.545963 0.000000 15 C 2.541188 2.717205 2.446088 1.472115 0.000000 16 C 1.525658 2.543759 2.846654 2.648640 1.536924 17 H 1.105193 2.180991 3.057374 3.860069 3.391315 18 H 2.173643 1.107787 2.168329 2.755485 2.870564 19 H 3.518994 2.178535 1.104229 2.182642 3.374608 20 H 3.836071 3.028237 2.194925 1.108585 2.130880 21 H 3.950097 3.481531 2.192417 1.108087 2.139725 22 H 2.789941 2.173965 1.106406 2.180107 2.911652 23 H 2.176321 1.104972 2.175901 3.503340 3.802236 24 H 1.111025 2.178639 3.486679 3.928390 3.165717 25 H 2.601952 3.631733 4.745653 4.668532 3.515849 26 H 4.004777 4.300964 5.089379 4.547207 3.620905 27 H 5.490723 6.239950 6.572868 5.530353 4.242006 28 H 5.409074 5.741842 5.513272 4.119548 3.223273 29 H 2.175358 3.220810 3.246341 3.126642 2.224551 30 H 3.505247 4.681806 4.971297 4.301289 2.858028 16 17 18 19 20 16 C 0.000000 17 H 2.164249 0.000000 18 H 3.013727 3.044734 0.000000 19 H 3.932275 3.955848 2.540879 0.000000 20 H 3.480990 4.695782 2.834445 2.396828 0.000000 21 H 3.260970 4.511557 3.824565 2.666282 1.770538 22 H 2.977160 2.892379 3.083371 1.770817 3.065296 23 H 3.457861 2.367854 1.770924 2.450303 3.935034 24 H 2.173067 1.769985 2.356471 4.325022 4.448647 25 H 2.739132 3.319433 3.430849 5.611192 5.012465 26 H 3.846729 5.032797 3.574167 5.709393 4.366380 27 H 4.479622 6.336544 5.899604 7.412132 5.582346 28 H 4.183156 6.306781 5.478567 6.218432 4.046062 29 H 1.103124 2.295936 3.915627 4.344218 4.124081 30 H 2.238628 4.001726 4.884546 6.029814 4.934706 21 22 23 24 25 21 H 0.000000 22 H 2.387400 0.000000 23 H 4.330926 2.548603 0.000000 24 H 4.853343 3.853114 2.651122 0.000000 25 H 5.580318 5.226468 4.291289 1.758057 0.000000 26 H 5.495320 5.912651 5.136475 3.448200 2.353899 27 H 6.036531 7.099651 7.252374 5.229832 3.854590 28 H 4.330104 6.037673 6.844875 5.584588 4.852582 29 H 3.413702 2.988361 3.981916 2.955550 3.600164 30 H 4.695090 5.095141 5.604791 3.599200 2.957862 26 27 28 29 30 26 H 0.000000 27 H 3.083350 0.000000 28 H 3.825310 2.389425 0.000000 29 H 4.894788 5.088507 4.696527 0.000000 30 H 3.917228 2.979048 3.417841 2.397893 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574496 -1.523764 0.077953 2 6 0 0.791189 -0.616267 1.021354 3 6 0 0.670755 0.817009 0.479876 4 6 0 1.818398 1.591524 -0.020192 5 6 0 2.958052 0.603926 -0.360010 6 6 0 2.415131 -0.717178 -0.934306 7 1 0 2.233248 -2.190028 0.664119 8 1 0 1.531369 2.175662 -0.917720 9 1 0 3.652966 1.069464 -1.080945 10 1 0 3.255394 -1.339430 -1.291854 11 6 0 -1.575714 -1.524362 0.080370 12 6 0 -2.409340 -0.717476 -0.937279 13 6 0 -2.957815 0.601947 -0.364355 14 6 0 -1.821660 1.590911 -0.016358 15 6 0 -0.672766 0.816856 0.481642 16 6 0 -0.791318 -0.616689 1.022965 17 1 0 -2.239522 -2.185129 0.667052 18 1 0 -1.780781 -0.491047 -1.820928 19 1 0 -3.649232 1.067395 -1.088664 20 1 0 -1.534682 2.181563 -0.909518 21 1 0 -2.168610 2.325323 0.737381 22 1 0 -3.552175 0.389310 0.544301 23 1 0 -3.245970 -1.340009 -1.302609 24 1 0 -0.880320 -2.196352 -0.466653 25 1 0 0.877714 -2.190538 -0.473758 26 1 0 1.793385 -0.493172 -1.823327 27 1 0 3.547470 0.393507 0.552390 28 1 0 2.161482 2.331810 0.729511 29 1 0 -1.198039 -0.674156 2.046761 30 1 0 1.199853 -0.672802 2.044505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387120 0.7181249 0.6063736 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.975366679716 -2.879496092510 0.147310639865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.495129777024 -1.164576629970 1.930079755903 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 1.267542865235 1.543924188057 0.906834106275 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 3.436275141060 3.007545143654 -0.038157870359 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 5.589908789133 1.141255548736 -0.680321031395 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 4.563935431500 -1.355270411286 -1.765583123961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.220227078655 -4.138553744320 1.255003503659 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 2.893867770267 4.111404492630 -1.734239629086 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 6.903105872923 2.020993385553 -2.042689993894 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 6.151803213917 -2.531156593612 -2.441250363736 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 -2.977667665795 -2.880626922440 0.151876662856 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 -4.552992878634 -1.355832555191 -1.771200538580 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 -5.589459991488 1.137514875792 -0.688531555206 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 -3.442438628765 3.006386323388 -0.030911250133 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 -1.271343040603 1.543634355785 0.910171458980 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 -1.495374406362 -1.165373568399 1.933123129734 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 -4.232084019508 -4.129294770727 1.260546505276 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 -3.365187965882 -0.927944959230 -3.441055553932 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 -6.896048507154 2.017084868858 -2.057276097822 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 -2.900128146192 4.122556005508 -1.718739754038 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 -4.098078755441 4.394224040310 1.393447323716 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 -6.712637858592 0.735689099829 1.028579375105 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 -6.133994786783 -2.532249594001 -2.461573786975 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 -1.663563539169 -4.150503944772 -0.881847209203 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 1.658638254614 -4.139516573912 -0.895272653002 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 3.389005994396 -0.931959544057 -3.445588367907 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 6.703746599060 0.743620423279 1.043866332711 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 4.084609501452 4.406482930020 1.378575526845 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 -2.263966156049 -1.273970453631 3.867817637983 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 2.267393017367 -1.271410601423 3.863554900425 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 420.3055812892 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt min pm6.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) = 0.108348247567E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=1.67D-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= 92 RMS=3.59D-06 Max=2.12D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=4.31D-07 Max=2.22D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=4.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=5.09D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 84.87 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 -- -1.11706 -1.05335 -1.00407 -0.96717 -0.92995 Alpha occ. eigenvalues -- -0.85717 -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 -0.51322 -0.50700 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45147 -0.44117 Alpha occ. eigenvalues -- -0.43156 -0.43133 -0.41839 -0.40165 -0.40113 Alpha occ. eigenvalues -- -0.38907 -0.37169 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13483 0.13615 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16889 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19759 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23132 0.23158 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24247 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24577 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11706 -1.05335 -1.00407 -0.96717 -0.92995 1 1 C 1S 0.21357 0.22288 0.09268 0.32863 0.33411 2 1PX -0.03746 0.03654 0.07906 -0.00900 0.03470 3 1PY 0.06615 0.06382 0.00945 -0.01128 0.00538 4 1PZ 0.01671 -0.01845 -0.06925 -0.00966 -0.01950 5 2 C 1S 0.37309 0.13388 -0.21255 0.12361 0.11127 6 1PX -0.07623 0.08431 0.11738 0.03040 0.07227 7 1PY 0.07291 0.00818 -0.06886 -0.14056 -0.07451 8 1PZ -0.06228 -0.04451 -0.02439 -0.03101 -0.03529 9 3 C 1S 0.37755 0.14376 -0.16357 -0.26957 -0.10426 10 1PX -0.08838 0.12735 0.15731 0.02669 -0.09783 11 1PY -0.10253 -0.00375 0.09890 -0.10803 -0.07777 12 1PZ 0.01800 -0.02217 -0.07517 0.03445 0.03043 13 4 C 1S 0.16021 0.27303 0.20455 -0.31008 -0.33534 14 1PX -0.03528 0.02770 0.08369 0.04176 -0.01649 15 1PY -0.06261 -0.07355 -0.03082 0.00450 -0.00467 16 1PZ 0.01315 -0.00472 -0.03748 -0.01428 -0.00491 17 5 C 1S 0.13880 0.31991 0.33550 -0.09725 -0.14188 18 1PX -0.04857 -0.06536 -0.03199 0.03553 0.03190 19 1PY -0.01755 -0.02229 -0.01943 -0.10062 -0.13291 20 1PZ 0.00726 0.00060 -0.01896 -0.02658 -0.03476 21 6 C 1S 0.15789 0.29767 0.28969 0.17552 0.22135 22 1PX -0.03179 -0.00825 0.02750 -0.04034 -0.04405 23 1PY 0.01370 0.04314 0.05066 -0.08956 -0.10832 24 1PZ 0.04331 0.05399 0.02160 0.02934 0.02931 25 7 H 1S 0.07536 0.09091 0.04502 0.14780 0.15681 26 8 H 1S 0.06058 0.10308 0.08921 -0.14013 -0.14599 27 9 H 1S 0.04580 0.12370 0.14646 -0.04620 -0.07141 28 10 H 1S 0.05302 0.11513 0.12622 0.08577 0.11089 29 11 C 1S 0.21376 -0.22277 0.09288 0.32831 -0.33435 30 1PX 0.03751 0.03631 -0.07892 0.00919 0.03444 31 1PY 0.06623 -0.06379 0.00951 -0.01127 -0.00539 32 1PZ 0.01651 0.01866 -0.06945 -0.00976 0.01970 33 12 C 1S 0.15832 -0.29735 0.28979 0.17529 -0.22142 34 1PX 0.03164 -0.00786 -0.02782 0.04016 -0.04393 35 1PY 0.01371 -0.04301 0.05062 -0.08951 0.10831 36 1PZ 0.04356 -0.05412 0.02166 0.02954 -0.02957 37 13 C 1S 0.13897 -0.31948 0.33584 -0.09716 0.14182 38 1PX 0.04862 -0.06532 0.03215 -0.03523 0.03154 39 1PY -0.01755 0.02220 -0.01936 -0.10056 0.13300 40 1PZ 0.00742 -0.00094 -0.01867 -0.02682 0.03514 41 14 C 1S 0.16027 -0.27270 0.20484 -0.30985 0.33565 42 1PX 0.03539 0.02742 -0.08356 -0.04178 -0.01637 43 1PY -0.06264 0.07350 -0.03095 0.00449 0.00466 44 1PZ 0.01292 0.00504 -0.03776 -0.01411 0.00484 45 15 C 1S 0.37757 -0.14368 -0.16342 -0.26945 0.10469 46 1PX 0.08844 0.12721 -0.15763 -0.02667 -0.09780 47 1PY -0.10253 0.00383 0.09885 -0.10797 0.07782 48 1PZ 0.01765 0.02210 -0.07493 0.03453 -0.03019 49 16 C 1S 0.37311 -0.13366 -0.21252 0.12353 -0.11120 50 1PX 0.07607 0.08426 -0.11736 -0.03031 0.07233 51 1PY 0.07294 -0.00811 -0.06891 -0.14047 0.07470 52 1PZ -0.06250 0.04444 -0.02428 -0.03096 0.03528 53 17 H 1S 0.07544 -0.09098 0.04519 0.14751 -0.15686 54 18 H 1S 0.07010 -0.12261 0.12103 0.06824 -0.08704 55 19 H 1S 0.04587 -0.12352 0.14657 -0.04618 0.07138 56 20 H 1S 0.06056 -0.10288 0.08928 -0.14016 0.14622 57 21 H 1S 0.05555 -0.10317 0.08247 -0.13714 0.15695 58 22 H 1S 0.05907 -0.13366 0.13836 -0.03449 0.05499 59 23 H 1S 0.05314 -0.11497 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Eigenvalues -- 0.23158 0.23210 0.23875 0.23996 0.24053 1 1 C 1S 0.04479 -0.01864 -0.17403 -0.26858 -0.02440 2 1PX 0.24443 0.08396 -0.05124 -0.11342 -0.08568 3 1PY -0.05821 0.03350 0.07951 0.12859 0.04053 4 1PZ 0.13718 0.01840 -0.03464 -0.12758 -0.07407 5 2 C 1S 0.12548 0.17607 0.04603 0.15738 0.14765 6 1PX -0.03585 -0.06316 0.05550 0.11381 0.10629 7 1PY -0.00659 0.04617 -0.03538 -0.04113 -0.02098 8 1PZ 0.05313 0.09163 0.03115 0.11167 0.27644 9 3 C 1S 0.09668 -0.21907 -0.03927 0.01612 0.05413 10 1PX -0.14565 0.26346 -0.06956 0.01756 -0.05704 11 1PY 0.07167 0.03849 -0.05803 0.03624 -0.01180 12 1PZ -0.05425 0.00329 0.02884 -0.02252 -0.04287 13 4 C 1S -0.03360 0.17962 0.34625 -0.18789 -0.03945 14 1PX 0.09688 -0.02916 -0.01223 -0.00742 -0.03871 15 1PY -0.06632 0.16546 0.16362 -0.09281 0.00731 16 1PZ 0.10059 -0.17189 -0.02583 0.02640 0.00911 17 5 C 1S -0.02800 -0.07252 -0.08806 0.07287 0.25347 18 1PX 0.03449 -0.04827 0.00806 0.01291 0.14739 19 1PY -0.04216 -0.09126 -0.05519 0.06612 0.02484 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-0.06526 0.32322 11 1PY -0.03878 -0.03381 0.01165 -0.07354 0.12894 12 1PZ 0.02178 0.04086 -0.00754 0.04359 -0.03938 13 4 C 1S 0.09547 0.03981 0.06387 0.13683 -0.28279 14 1PX -0.06805 -0.06975 0.05733 -0.05111 -0.02134 15 1PY 0.08662 0.06133 0.02608 0.05160 -0.08469 16 1PZ -0.01562 -0.03083 0.04897 -0.04673 -0.02744 17 5 C 1S 0.34358 0.27256 -0.15118 0.06151 0.08676 18 1PX 0.20200 0.14023 -0.11703 0.08934 0.00212 19 1PY -0.02729 -0.02324 -0.05383 -0.00020 0.07248 20 1PZ 0.03269 0.00975 -0.13793 0.09763 0.03373 21 6 C 1S -0.17963 -0.26042 -0.35348 0.21682 0.11560 22 1PX -0.09793 -0.06869 0.05865 -0.05114 -0.01949 23 1PY -0.02264 0.01101 0.04151 0.00689 -0.04138 24 1PZ 0.05605 0.10740 0.25825 -0.17731 -0.06170 25 7 H 1S 0.04216 -0.10136 0.08418 -0.15441 0.02388 26 8 H 1S -0.11030 -0.08163 -0.01337 -0.14013 0.18165 27 9 H 1S -0.27740 -0.22166 0.08169 -0.01819 -0.05894 28 10 H 1S 0.17840 0.23721 0.24448 -0.12857 -0.08468 29 11 C 1S -0.04888 -0.07290 0.01829 -0.12363 0.11513 30 1PX -0.03079 0.05874 0.01432 0.00945 0.06204 31 1PY 0.04980 0.02675 0.00123 0.10145 -0.04449 32 1PZ -0.00552 -0.01404 -0.10164 -0.11798 -0.08501 33 12 C 1S -0.18235 0.25436 -0.27705 -0.31214 -0.11556 34 1PX 0.09940 -0.06586 -0.04272 -0.06772 -0.01967 35 1PY -0.02272 -0.01043 0.04183 0.00475 0.04147 36 1PZ 0.05669 -0.10533 0.19599 0.24511 0.06139 37 13 C 1S 0.35159 -0.26746 -0.12595 -0.09984 -0.08679 38 1PX -0.20690 0.13719 0.08645 0.11886 0.00248 39 1PY -0.02770 0.02214 -0.05145 -0.01503 -0.07240 40 1PZ 0.03279 -0.00896 -0.10295 -0.13229 -0.03398 41 14 C 1S 0.09663 -0.03596 0.10097 -0.11289 0.28312 42 1PX 0.06992 -0.06883 -0.03988 -0.06505 -0.02176 43 1PY 0.08827 -0.05889 0.04011 -0.04205 0.08490 44 1PZ -0.01567 0.03042 0.03303 0.05831 0.02829 45 15 C 1S -0.01052 0.08153 -0.00498 -0.02369 0.20973 46 1PX 0.01671 0.09293 0.02728 -0.05999 0.32339 47 1PY -0.04015 0.03285 -0.01008 0.07376 -0.12883 48 1PZ 0.02228 -0.04055 0.00570 -0.04356 0.03853 49 16 C 1S -0.01880 0.08611 0.04515 0.14134 -0.06537 50 1PX -0.00023 -0.05812 -0.04126 -0.02847 -0.09735 51 1PY -0.02460 -0.01348 -0.01831 -0.01877 -0.07991 52 1PZ -0.01709 0.13134 0.04119 0.09392 0.11477 53 17 H 1S 0.03983 0.10085 0.03380 0.17263 -0.02413 54 18 H 1S 0.11450 -0.20565 0.31143 0.38204 0.11623 55 19 H 1S -0.28381 0.21755 0.07243 0.03895 0.05891 56 20 H 1S -0.11231 0.07811 -0.05408 0.13024 -0.18177 57 21 H 1S -0.06685 0.00993 -0.11116 0.03619 -0.22403 58 22 H 1S -0.33812 0.24004 0.17375 0.19043 0.06988 59 23 H 1S 0.18144 -0.23143 0.19820 0.19552 0.08494 60 24 H 1S 0.05172 0.03291 -0.06282 0.07814 -0.18422 61 25 H 1S 0.05344 -0.03236 -0.03580 -0.09275 0.18458 62 26 H 1S 0.11348 0.21023 0.40693 -0.27363 -0.11668 63 27 H 1S -0.33018 -0.24483 0.22330 -0.13433 -0.06969 64 28 H 1S -0.06667 -0.01341 -0.09597 -0.06646 0.22341 65 29 H 1S 0.02799 -0.18676 -0.07295 -0.18328 -0.07227 66 30 H 1S 0.02627 0.18795 -0.12515 0.15387 0.07239 66 V Eigenvalues -- 0.25561 1 1 C 1S -0.33597 2 1PX 0.07385 3 1PY 0.19394 4 1PZ 0.06310 5 2 C 1S -0.07464 6 1PX 0.04332 7 1PY -0.11506 8 1PZ -0.09098 9 3 C 1S 0.09836 10 1PX -0.14356 11 1PY -0.08140 12 1PZ 0.05837 13 4 C 1S 0.12858 14 1PX -0.01716 15 1PY 0.03912 16 1PZ 0.00164 17 5 C 1S 0.04735 18 1PX 0.05333 19 1PY -0.02338 20 1PZ -0.01824 21 6 C 1S 0.03228 22 1PX -0.06374 23 1PY -0.05935 24 1PZ 0.00989 25 7 H 1S 0.21178 26 8 H 1S -0.08945 27 9 H 1S -0.04785 28 10 H 1S -0.01026 29 11 C 1S 0.33570 30 1PX 0.07280 31 1PY -0.19464 32 1PZ -0.06141 33 12 C 1S -0.03107 34 1PX -0.06302 35 1PY 0.05941 36 1PZ -0.01117 37 13 C 1S -0.04724 38 1PX 0.05292 39 1PY 0.02347 40 1PZ 0.01898 41 14 C 1S -0.12868 42 1PX -0.01696 43 1PY -0.03931 44 1PZ -0.00212 45 15 C 1S -0.09839 46 1PX -0.14375 47 1PY 0.08141 48 1PZ -0.05793 49 16 C 1S 0.07436 50 1PX 0.04364 51 1PY 0.11512 52 1PZ 0.09037 53 17 H 1S -0.21214 54 18 H 1S 0.03527 55 19 H 1S 0.04789 56 20 H 1S 0.08947 57 21 H 1S 0.08690 58 22 H 1S 0.04326 59 23 H 1S 0.00983 60 24 H 1S -0.40515 61 25 H 1S 0.40574 62 26 H 1S -0.03701 63 27 H 1S -0.04363 64 28 H 1S 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0.87827 28 10 H 1S 0.87978 29 11 C 1S 1.08821 30 1PX 1.07381 31 1PY 1.04827 32 1PZ 1.05601 33 12 C 1S 1.08736 34 1PX 1.08559 35 1PY 1.01527 36 1PZ 1.05612 37 13 C 1S 1.08745 38 1PX 1.03099 39 1PY 1.00143 40 1PZ 1.12013 41 14 C 1S 1.07736 42 1PX 1.01023 43 1PY 1.04644 44 1PZ 1.12240 45 15 C 1S 1.10750 46 1PX 0.95968 47 1PY 0.96613 48 1PZ 1.01968 49 16 C 1S 1.10284 50 1PX 0.97388 51 1PY 0.98536 52 1PZ 1.05293 53 17 H 1S 0.87348 54 18 H 1S 0.86597 55 19 H 1S 0.87827 56 20 H 1S 0.86021 57 21 H 1S 0.85934 58 22 H 1S 0.86842 59 23 H 1S 0.87980 60 24 H 1S 0.86540 61 25 H 1S 0.86533 62 26 H 1S 0.86613 63 27 H 1S 0.86837 64 28 H 1S 0.85933 65 29 H 1S 0.87413 66 30 H 1S 0.87410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.266343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.052856 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 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4.240001 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256429 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.052987 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.115015 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873483 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865970 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 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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 0.865329 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866128 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.868366 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859334 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874126 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874103 Mulliken charges: 1 1 C -0.266343 2 C -0.114987 3 C -0.052856 4 C -0.256456 5 C -0.240004 6 C -0.244304 7 H 0.126471 8 H 0.139878 9 H 0.121726 10 H 0.120219 11 C -0.266299 12 C -0.244340 13 C -0.240001 14 C -0.256429 15 C -0.052987 16 C -0.115015 17 H 0.126517 18 H 0.134030 19 H 0.121734 20 H 0.139794 21 H 0.140661 22 H 0.131578 23 H 0.120201 24 H 0.134597 25 H 0.134671 26 H 0.133872 27 H 0.131634 28 H 0.140666 29 H 0.125874 30 H 0.125897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005201 2 C 0.010911 3 C -0.052856 4 C 0.024088 5 C 0.013355 6 C 0.009787 11 C -0.005185 12 C 0.009891 13 C 0.013311 14 C 0.024026 15 C -0.052987 16 C 0.010859 APT charges: 1 1 C -0.266717 2 C -0.080796 3 C 0.026683 4 C -0.299820 5 C -0.214421 6 C -0.217453 7 H 0.114441 8 H 0.124480 9 H 0.112379 10 H 0.110204 11 C -0.266687 12 C -0.217442 13 C -0.214505 14 C -0.299840 15 C 0.026427 16 C -0.080796 17 H 0.114510 18 H 0.116607 19 H 0.112336 20 H 0.124509 21 H 0.135635 22 H 0.122686 23 H 0.110168 24 H 0.122341 25 H 0.122412 26 H 0.116545 27 H 0.122747 28 H 0.135581 29 H 0.093873 30 H 0.093884 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029864 2 C 0.013088 3 C 0.026683 4 C -0.039759 5 C 0.020705 6 C 0.009296 11 C -0.029836 12 C 0.009333 13 C 0.020518 14 C -0.039696 15 C 0.026427 16 C 0.013076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.1252 Z= -0.5656 Tot= 0.5793 N-N= 4.203055812892D+02 E-N=-7.566953546876D+02 KE=-4.371311711249D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117057 -1.182821 2 O -1.053353 -1.123386 3 O -1.004075 -1.062735 4 O -0.967171 -1.037425 5 O -0.929954 -0.999444 6 O -0.857173 -0.921031 7 O -0.818587 -0.875710 8 O -0.805935 -0.859795 9 O -0.741845 -0.805885 10 O -0.694424 -0.755252 11 O -0.670829 -0.741994 12 O -0.617035 -0.662618 13 O -0.600252 -0.628438 14 O -0.586703 -0.638737 15 O -0.564943 -0.617588 16 O -0.559917 -0.593194 17 O -0.523391 -0.568010 18 O -0.513217 -0.556716 19 O -0.507005 -0.554294 20 O -0.502086 -0.535520 21 O -0.468325 -0.510063 22 O -0.468206 -0.517776 23 O -0.461341 -0.511484 24 O -0.451473 -0.480283 25 O -0.441169 -0.477603 26 O -0.431559 -0.499938 27 O -0.431333 -0.477270 28 O -0.418390 -0.474490 29 O -0.401655 -0.465698 30 O -0.401127 -0.456682 31 O -0.389073 -0.440833 32 O -0.371689 -0.419009 33 O -0.320221 -0.404836 34 V 0.059405 -0.305489 35 V 0.134830 -0.247140 36 V 0.136148 -0.244738 37 V 0.150135 -0.220667 38 V 0.157116 -0.223390 39 V 0.160918 -0.210413 40 V 0.162381 -0.228667 41 V 0.164438 -0.232382 42 V 0.168888 -0.222487 43 V 0.178967 -0.220571 44 V 0.179521 -0.231558 45 V 0.183722 -0.245401 46 V 0.197594 -0.237538 47 V 0.199551 -0.249054 48 V 0.205384 -0.271973 49 V 0.211852 -0.256703 50 V 0.212772 -0.263429 51 V 0.216125 -0.259260 52 V 0.224264 -0.262630 53 V 0.225653 -0.251106 54 V 0.226593 -0.250212 55 V 0.231319 -0.271879 56 V 0.231577 -0.248562 57 V 0.232099 -0.253540 58 V 0.238753 -0.280662 59 V 0.239963 -0.273240 60 V 0.240526 -0.265697 61 V 0.242472 -0.269846 62 V 0.242920 -0.272445 63 V 0.245589 -0.265718 64 V 0.245768 -0.263539 65 V 0.252184 -0.230286 66 V 0.255605 -0.255987 Total kinetic energy from orbitals=-4.371311711249D+01 Exact polarizability: 113.473 0.011 76.452 -0.039 -2.674 64.700 Approx polarizability: 73.348 0.007 53.677 -0.033 -2.549 47.422 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 --- -2.8178 -1.8862 -1.5848 -0.0153 0.1397 0.2400 Low frequencies --- 43.1513 76.2022 93.9136 Diagonal vibrational polarizability: 6.1769136 4.5530422 8.4268874 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 -- 43.1513 76.2022 93.9136 Red. masses -- 2.5590 2.0670 2.6306 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 0.01 0.00 -0.05 0.05 0.01 0.08 0.08 -0.03 0.16 2 6 0.00 0.00 -0.06 -0.01 0.00 0.05 0.00 0.02 0.04 3 6 0.00 0.00 -0.07 0.03 0.00 0.05 -0.02 0.00 -0.03 4 6 0.01 0.00 -0.04 0.05 0.01 0.12 -0.05 -0.02 -0.13 5 6 0.07 0.01 0.13 -0.01 0.00 -0.06 -0.03 -0.01 -0.07 6 6 0.17 -0.01 0.08 -0.10 0.02 -0.03 0.02 -0.09 0.07 7 1 -0.10 -0.10 -0.03 0.16 0.14 0.10 0.14 0.11 0.26 8 1 0.07 -0.09 -0.12 0.05 0.16 0.21 -0.10 -0.12 -0.18 9 1 0.17 0.00 0.23 -0.10 0.01 -0.13 -0.06 -0.05 -0.13 10 1 0.23 -0.01 0.22 -0.16 0.03 -0.17 0.04 -0.08 0.10 11 6 -0.01 0.00 -0.05 0.05 -0.01 -0.08 0.08 0.03 -0.16 12 6 -0.17 -0.01 0.07 -0.10 -0.02 0.03 0.02 0.09 -0.07 13 6 -0.07 0.01 0.13 -0.01 0.00 0.06 -0.03 0.01 0.07 14 6 -0.01 0.00 -0.04 0.05 -0.01 -0.12 -0.05 0.02 0.13 15 6 0.00 0.00 -0.07 0.03 0.00 -0.05 -0.02 0.00 0.03 16 6 0.00 0.00 -0.06 -0.01 0.00 -0.05 0.00 -0.02 -0.04 17 1 0.10 -0.10 -0.03 0.16 -0.14 -0.10 0.14 -0.11 -0.26 18 1 -0.31 -0.02 -0.03 -0.24 -0.06 -0.08 -0.02 0.20 -0.06 19 1 -0.17 0.00 0.23 -0.10 -0.01 0.14 -0.06 0.05 0.13 20 1 -0.07 -0.09 -0.12 0.05 -0.16 -0.22 -0.10 0.12 0.18 21 1 0.07 0.07 -0.08 0.12 0.12 -0.22 -0.05 -0.06 0.21 22 1 0.05 0.03 0.22 0.11 0.04 0.15 0.01 -0.10 0.06 23 1 -0.23 -0.01 0.22 -0.17 -0.03 0.17 0.04 0.08 -0.10 24 1 0.00 0.09 -0.15 0.09 0.12 -0.18 0.15 0.16 -0.24 25 1 0.00 0.10 -0.16 0.09 -0.12 0.18 0.15 -0.16 0.24 26 1 0.31 -0.02 -0.03 -0.24 0.06 0.08 -0.02 -0.20 0.06 27 1 -0.05 0.03 0.22 0.11 -0.04 -0.14 0.01 0.10 -0.06 28 1 -0.07 0.07 -0.08 0.12 -0.11 0.22 -0.05 0.06 -0.21 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 -- 194.0207 215.1937 238.8784 Red. masses -- 2.7245 2.1811 1.6369 Frc consts -- 0.0604 0.0595 0.0550 IR Inten -- 0.3950 4.4407 0.6868 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.03 -0.10 0.01 -0.05 0.04 0.00 0.01 2 6 0.01 -0.09 0.01 0.00 -0.02 0.06 0.02 0.00 0.00 3 6 0.00 -0.08 0.05 0.00 0.00 0.10 0.01 0.01 -0.01 4 6 -0.11 0.01 -0.03 -0.09 0.00 -0.09 0.00 0.00 -0.06 5 6 -0.03 0.13 -0.08 -0.07 0.00 0.03 0.01 -0.05 0.10 6 6 0.10 0.02 0.04 -0.05 0.01 -0.01 -0.08 0.05 -0.05 7 1 0.15 0.04 0.05 -0.16 -0.12 -0.14 0.14 0.09 0.01 8 1 -0.23 -0.04 -0.02 -0.20 -0.21 -0.20 0.01 -0.14 -0.16 9 1 -0.16 0.17 -0.18 0.02 -0.02 0.10 0.18 -0.07 0.26 10 1 0.18 0.07 0.13 -0.04 0.01 0.03 -0.16 0.07 -0.25 11 6 -0.11 -0.02 0.03 0.10 0.01 -0.05 0.04 0.00 -0.01 12 6 -0.10 0.02 0.04 0.05 0.01 -0.01 -0.07 -0.05 0.04 13 6 0.03 0.13 -0.08 0.07 0.00 0.04 0.01 0.05 -0.09 14 6 0.11 0.01 -0.03 0.09 0.00 -0.10 0.00 0.00 0.06 15 6 0.00 -0.08 0.05 0.00 0.00 0.10 0.01 -0.01 0.01 16 6 -0.01 -0.09 0.01 0.00 -0.02 0.06 0.02 -0.01 0.00 17 1 -0.15 0.04 0.05 0.15 -0.12 -0.14 0.13 -0.09 -0.01 18 1 -0.12 -0.11 -0.02 0.01 0.03 -0.03 -0.19 -0.18 -0.07 19 1 0.16 0.17 -0.18 -0.02 -0.02 0.11 0.18 0.07 -0.24 20 1 0.23 -0.04 -0.02 0.21 -0.22 -0.21 0.02 0.13 0.14 21 1 0.14 0.07 -0.07 0.11 0.20 -0.29 -0.04 -0.10 0.14 22 1 -0.08 0.26 -0.13 0.18 -0.01 0.11 -0.16 0.15 -0.19 23 1 -0.18 0.07 0.13 0.04 0.01 0.02 -0.15 -0.06 0.23 24 1 -0.18 -0.07 0.02 0.18 0.12 -0.10 0.07 0.08 -0.08 25 1 0.18 -0.07 0.02 -0.18 0.13 -0.11 0.08 -0.08 0.08 26 1 0.12 -0.11 -0.02 0.00 0.03 -0.03 -0.20 0.19 0.07 27 1 0.09 0.26 -0.13 -0.17 0.00 0.10 -0.18 -0.15 0.20 28 1 -0.14 0.07 -0.07 -0.10 0.19 -0.28 -0.04 0.11 -0.16 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 -- 248.8186 377.4517 391.8141 Red. masses -- 1.6891 2.8194 4.0722 Frc consts -- 0.0616 0.2367 0.3683 IR Inten -- 0.5886 4.7218 2.7652 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.04 -0.10 0.05 0.02 0.09 0.12 -0.02 2 6 0.00 -0.03 -0.03 -0.02 0.00 0.11 0.01 0.03 0.04 3 6 0.00 -0.03 -0.03 0.12 0.04 0.14 0.01 0.07 0.20 4 6 -0.02 0.00 -0.05 0.05 0.05 -0.07 0.08 -0.12 -0.02 5 6 0.01 -0.01 0.08 0.04 0.05 -0.03 0.13 -0.07 -0.05 6 6 -0.05 0.06 -0.03 -0.05 0.04 0.06 0.10 -0.01 -0.11 7 1 0.23 0.15 0.08 -0.16 -0.09 -0.07 0.14 0.19 0.01 8 1 -0.01 -0.10 -0.11 -0.12 -0.18 -0.17 -0.02 -0.29 -0.11 9 1 0.13 -0.02 0.20 0.02 -0.02 -0.09 0.13 0.00 -0.01 10 1 -0.10 0.10 -0.22 -0.09 -0.01 0.06 0.05 -0.08 -0.11 11 6 -0.10 -0.01 0.04 -0.10 -0.05 -0.02 -0.08 0.12 -0.02 12 6 0.05 0.06 -0.03 -0.05 -0.04 -0.06 -0.10 -0.01 -0.11 13 6 -0.01 -0.01 0.09 0.04 -0.05 0.03 -0.13 -0.07 -0.05 14 6 0.02 0.00 -0.05 0.04 -0.05 0.07 -0.08 -0.11 -0.02 15 6 0.00 -0.02 -0.03 0.12 -0.04 -0.14 -0.02 0.08 0.21 16 6 0.00 -0.03 -0.02 -0.02 0.00 -0.11 -0.01 0.03 0.04 17 1 -0.23 0.16 0.08 -0.17 0.10 0.07 -0.14 0.19 0.01 18 1 0.19 0.17 0.09 -0.04 -0.06 -0.06 -0.11 0.01 -0.11 19 1 -0.14 -0.02 0.21 0.02 0.02 0.09 -0.13 0.00 -0.01 20 1 0.02 -0.10 -0.12 -0.12 0.17 0.17 0.02 -0.29 -0.12 21 1 0.09 0.09 -0.11 0.07 -0.24 0.28 -0.18 0.04 -0.22 22 1 0.14 -0.08 0.16 0.07 -0.10 0.04 -0.13 -0.12 -0.07 23 1 0.12 0.10 -0.23 -0.09 0.01 -0.06 -0.05 -0.08 -0.10 24 1 -0.20 -0.17 0.13 -0.18 -0.18 0.05 -0.10 0.06 0.04 25 1 0.19 -0.17 0.12 -0.18 0.18 -0.04 0.11 0.05 0.04 26 1 -0.18 0.16 0.09 -0.04 0.06 0.06 0.11 0.01 -0.11 27 1 -0.13 -0.08 0.15 0.08 0.09 -0.04 0.13 -0.12 -0.06 28 1 -0.09 0.08 -0.10 0.08 0.24 -0.29 0.18 0.03 -0.21 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 -0.02 -0.11 0.05 10 11 12 A A A Frequencies -- 442.6252 443.5868 486.2240 Red. masses -- 3.5172 3.6988 3.2355 Frc consts -- 0.4060 0.4288 0.4507 IR Inten -- 2.0507 0.0373 0.1224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.01 -0.02 -0.11 0.02 0.08 0.01 -0.04 2 6 0.02 -0.03 0.15 0.20 0.06 0.00 0.02 -0.06 0.05 3 6 0.00 -0.14 -0.11 0.05 0.09 0.01 0.00 -0.01 0.21 4 6 0.02 -0.10 -0.03 -0.01 0.16 0.02 -0.07 -0.05 0.06 5 6 0.15 0.05 -0.02 -0.15 -0.02 0.04 -0.10 -0.05 0.00 6 6 -0.02 0.11 0.03 -0.06 -0.08 0.04 0.06 -0.05 -0.11 7 1 -0.09 -0.10 -0.14 -0.10 -0.25 -0.06 0.15 0.08 -0.04 8 1 0.05 -0.08 -0.03 0.02 0.22 0.07 -0.23 -0.17 0.01 9 1 0.06 0.06 -0.09 -0.07 -0.10 0.06 -0.04 0.05 0.12 10 1 -0.14 0.03 -0.12 0.03 0.00 0.09 0.16 -0.01 0.04 11 6 0.05 0.07 0.01 -0.02 0.11 -0.02 0.07 -0.02 0.04 12 6 0.02 0.11 0.03 -0.06 0.08 -0.04 0.06 0.05 0.11 13 6 -0.15 0.05 -0.02 -0.14 0.01 -0.04 -0.10 0.05 0.00 14 6 -0.02 -0.10 -0.04 -0.01 -0.15 -0.02 -0.07 0.05 -0.06 15 6 0.00 -0.14 -0.11 0.05 -0.08 -0.01 0.00 0.01 -0.21 16 6 -0.01 -0.03 0.15 0.20 -0.06 -0.01 0.02 0.06 -0.06 17 1 0.09 -0.09 -0.14 -0.10 0.25 0.06 0.15 -0.08 0.04 18 1 0.10 0.25 0.11 -0.05 0.15 -0.02 0.17 0.17 0.20 19 1 -0.06 0.07 -0.10 -0.07 0.10 -0.06 -0.04 -0.05 -0.12 20 1 -0.05 -0.09 -0.04 0.02 -0.22 -0.07 -0.23 0.17 -0.01 21 1 0.12 -0.10 0.03 0.07 -0.09 -0.05 0.02 -0.07 0.10 22 1 -0.24 0.09 -0.08 -0.21 0.03 -0.09 -0.18 0.13 -0.05 23 1 0.15 0.03 -0.12 0.02 0.00 -0.09 0.16 0.02 -0.04 24 1 0.14 0.24 -0.09 -0.17 -0.02 -0.04 0.09 0.04 -0.02 25 1 -0.14 0.24 -0.09 -0.16 0.01 0.04 0.09 -0.05 0.02 26 1 -0.10 0.24 0.11 -0.04 -0.15 0.02 0.17 -0.17 -0.20 27 1 0.23 0.09 -0.08 -0.22 -0.03 0.09 -0.18 -0.13 0.05 28 1 -0.12 -0.10 0.04 0.07 0.09 0.05 0.02 0.07 -0.10 29 1 -0.07 0.04 0.12 0.28 -0.15 0.03 -0.04 0.26 -0.06 30 1 0.08 0.05 0.12 0.28 0.14 -0.03 -0.04 -0.26 0.06 13 14 15 A A A Frequencies -- 492.4429 550.4374 610.5217 Red. masses -- 3.6230 2.3294 2.2651 Frc consts -- 0.5176 0.4158 0.4974 IR Inten -- 0.1260 14.3405 11.6946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.20 0.03 -0.03 -0.10 0.00 0.02 -0.01 0.01 2 6 0.01 0.18 0.05 -0.03 -0.03 -0.10 0.13 0.03 0.06 3 6 -0.08 0.13 0.00 0.01 0.07 0.06 -0.09 -0.02 0.04 4 6 0.04 -0.02 0.00 0.06 0.01 -0.02 -0.06 -0.13 0.03 5 6 0.02 -0.08 -0.02 0.09 0.03 0.00 0.04 -0.01 0.01 6 6 0.03 -0.03 -0.08 -0.04 0.02 0.11 0.00 0.01 0.04 7 1 -0.08 0.17 0.05 -0.08 -0.13 0.03 -0.10 -0.23 -0.12 8 1 0.14 0.05 0.01 0.00 -0.15 -0.11 -0.07 -0.21 -0.03 9 1 0.10 -0.06 0.08 -0.07 -0.03 -0.21 -0.13 0.07 -0.12 10 1 0.02 -0.14 0.08 -0.13 0.03 -0.09 -0.10 0.02 -0.17 11 6 -0.04 -0.20 -0.03 0.02 -0.10 0.00 0.02 0.01 -0.01 12 6 0.03 0.03 0.08 0.04 0.02 0.11 0.00 -0.01 -0.04 13 6 0.01 0.08 0.02 -0.09 0.03 -0.01 0.04 0.01 -0.01 14 6 0.04 0.02 0.00 -0.06 0.01 -0.02 -0.06 0.13 -0.03 15 6 -0.08 -0.13 0.00 -0.01 0.07 0.06 -0.09 0.02 -0.04 16 6 0.01 -0.18 -0.05 0.03 -0.03 -0.10 0.13 -0.03 -0.06 17 1 -0.08 -0.17 -0.05 0.08 -0.13 0.03 -0.10 0.23 0.12 18 1 0.14 0.09 0.16 0.18 0.16 0.23 -0.14 -0.14 -0.15 19 1 0.10 0.06 -0.08 0.07 -0.03 -0.21 -0.13 -0.07 0.11 20 1 0.15 -0.05 -0.01 0.00 -0.15 -0.12 -0.08 0.21 0.03 21 1 0.13 0.10 -0.04 -0.06 0.15 -0.17 -0.12 0.06 0.01 22 1 -0.07 0.17 -0.02 -0.27 0.16 -0.11 0.21 -0.07 0.09 23 1 0.02 0.14 -0.08 0.13 0.03 -0.09 -0.10 -0.02 0.17 24 1 -0.13 -0.22 -0.10 -0.02 -0.09 -0.08 -0.14 -0.19 0.06 25 1 -0.13 0.22 0.10 0.02 -0.09 -0.08 -0.14 0.19 -0.06 26 1 0.14 -0.09 -0.16 -0.18 0.16 0.23 -0.14 0.14 0.15 27 1 -0.07 -0.17 0.02 0.27 0.16 -0.11 0.22 0.07 -0.09 28 1 0.13 -0.10 0.04 0.06 0.15 -0.17 -0.12 -0.06 -0.01 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 -- 702.3449 761.1026 800.8061 Red. masses -- 2.5078 1.6519 1.8784 Frc consts -- 0.7289 0.5638 0.7097 IR Inten -- 0.0643 0.5161 26.4240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.05 -0.09 0.06 -0.02 0.04 0.02 0.00 2 6 0.04 -0.05 0.15 -0.07 -0.01 -0.04 0.05 0.09 -0.04 3 6 0.05 -0.14 -0.09 -0.01 -0.02 -0.02 -0.02 0.00 -0.03 4 6 -0.03 -0.02 -0.04 -0.01 -0.05 0.03 -0.07 -0.06 0.07 5 6 -0.03 0.02 -0.03 0.00 0.00 0.03 -0.05 -0.04 0.07 6 6 0.00 0.02 -0.03 -0.06 0.03 0.01 0.03 -0.04 -0.02 7 1 -0.03 -0.13 -0.13 0.11 0.35 0.13 -0.07 -0.07 0.00 8 1 0.00 0.21 0.11 -0.01 -0.17 -0.06 -0.07 -0.24 -0.07 9 1 0.15 0.01 0.16 -0.11 0.03 -0.07 -0.33 0.11 -0.14 10 1 0.03 0.01 0.06 0.02 -0.06 0.29 -0.03 0.02 -0.22 11 6 0.01 -0.05 -0.05 0.09 0.06 -0.02 -0.04 0.02 0.00 12 6 0.00 -0.02 0.03 0.06 0.03 0.01 -0.03 -0.04 -0.02 13 6 -0.04 -0.02 0.03 0.00 0.00 0.03 0.05 -0.04 0.07 14 6 -0.03 0.02 0.04 0.01 -0.05 0.03 0.07 -0.06 0.07 15 6 0.05 0.14 0.10 0.01 -0.02 -0.02 0.02 -0.01 -0.03 16 6 0.04 0.05 -0.15 0.07 -0.01 -0.04 -0.05 0.09 -0.04 17 1 -0.03 0.13 0.13 -0.11 0.35 0.13 0.06 -0.07 0.00 18 1 0.03 0.07 0.07 -0.18 -0.04 -0.15 0.09 0.07 0.08 19 1 0.15 -0.01 -0.16 0.11 0.03 -0.07 0.33 0.11 -0.14 20 1 0.00 -0.20 -0.11 0.02 -0.17 -0.06 0.07 -0.24 -0.07 21 1 -0.09 0.20 -0.18 0.10 0.05 -0.04 0.18 0.10 -0.05 22 1 -0.24 0.08 -0.11 -0.14 0.02 -0.06 -0.22 0.06 -0.11 23 1 0.03 -0.01 -0.06 -0.02 -0.06 0.29 0.03 0.02 -0.21 24 1 -0.14 -0.23 0.01 -0.12 -0.24 0.12 0.07 0.13 -0.01 25 1 -0.14 0.23 -0.01 0.12 -0.24 0.12 -0.07 0.13 -0.01 26 1 0.03 -0.07 -0.07 0.18 -0.04 -0.15 -0.09 0.07 0.08 27 1 -0.24 -0.08 0.11 0.14 0.02 -0.06 0.22 0.06 -0.11 28 1 -0.08 -0.19 0.18 -0.10 0.05 -0.04 -0.17 0.10 -0.05 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 -- 813.1613 862.2481 877.2016 Red. masses -- 1.5593 2.0046 1.8936 Frc consts -- 0.6075 0.8781 0.8585 IR Inten -- 23.9732 11.9264 6.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 0.02 -0.07 -0.01 -0.05 -0.04 -0.01 2 6 -0.05 -0.01 -0.01 0.06 -0.02 0.08 0.04 0.00 -0.02 3 6 -0.03 0.06 0.05 0.02 -0.01 -0.04 -0.03 0.03 0.08 4 6 -0.02 0.02 -0.05 0.09 0.10 0.06 -0.02 -0.07 -0.06 5 6 0.01 -0.01 -0.05 0.01 0.01 0.02 0.05 0.04 -0.06 6 6 0.07 -0.03 0.01 -0.03 0.00 -0.06 -0.05 0.06 0.05 7 1 -0.15 -0.21 0.00 0.13 -0.06 -0.14 0.09 0.11 0.03 8 1 0.00 0.21 0.09 0.07 -0.21 -0.16 -0.05 0.16 0.13 9 1 0.14 -0.02 0.08 -0.05 0.00 -0.06 0.28 -0.04 0.14 10 1 -0.06 0.01 -0.31 0.10 0.05 0.13 0.01 0.00 0.25 11 6 0.05 0.02 -0.02 -0.02 -0.07 -0.01 -0.05 0.04 0.01 12 6 0.08 0.03 -0.01 0.03 0.00 -0.06 -0.05 -0.06 -0.05 13 6 0.01 0.01 0.04 -0.01 0.01 0.02 0.05 -0.04 0.05 14 6 -0.02 -0.02 0.05 -0.09 0.10 0.07 -0.01 0.07 0.06 15 6 -0.03 -0.06 -0.05 -0.02 -0.01 -0.04 -0.03 -0.03 -0.08 16 6 -0.05 0.01 0.01 -0.06 -0.02 0.08 0.05 0.00 0.02 17 1 -0.15 0.21 0.00 -0.13 -0.07 -0.14 0.09 -0.11 -0.02 18 1 -0.19 -0.09 -0.20 -0.11 -0.12 -0.16 0.09 0.02 0.05 19 1 0.13 0.02 -0.08 0.06 0.00 -0.06 0.28 0.04 -0.13 20 1 0.00 -0.20 -0.09 -0.07 -0.21 -0.16 -0.04 -0.16 -0.12 21 1 0.13 0.14 -0.07 0.02 0.37 -0.20 0.11 0.28 -0.12 22 1 -0.15 -0.02 -0.08 -0.13 -0.09 -0.09 -0.16 0.00 -0.10 23 1 -0.06 -0.01 0.32 -0.10 0.05 0.12 0.01 0.00 -0.26 24 1 -0.01 -0.16 0.16 0.05 -0.06 0.08 0.06 0.20 -0.08 25 1 -0.01 0.16 -0.16 -0.05 -0.07 0.09 0.06 -0.20 0.08 26 1 -0.19 0.09 0.20 0.11 -0.12 -0.16 0.09 -0.01 -0.05 27 1 -0.15 0.01 0.08 0.12 -0.09 -0.09 -0.17 0.01 0.11 28 1 0.13 -0.14 0.07 -0.01 0.37 -0.20 0.11 -0.29 0.13 29 1 -0.13 0.07 -0.01 -0.15 0.07 0.03 0.16 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 -- 926.6880 926.8555 930.2039 Red. masses -- 1.7919 2.1023 1.7501 Frc consts -- 0.9067 1.0641 0.8922 IR Inten -- 11.1792 15.7298 5.9829 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.05 0.08 0.04 0.04 0.02 0.08 2 6 -0.01 -0.06 0.04 -0.08 -0.07 0.00 -0.01 0.01 -0.08 3 6 0.01 0.03 -0.01 0.00 0.00 -0.04 0.00 -0.02 -0.01 4 6 0.00 0.02 -0.09 0.05 0.05 0.02 0.03 -0.06 0.06 5 6 -0.07 -0.10 0.08 -0.05 -0.04 0.00 -0.01 0.03 -0.06 6 6 0.00 0.01 0.06 0.00 0.00 0.01 -0.05 0.05 0.01 7 1 0.11 0.11 -0.08 -0.08 -0.10 -0.03 -0.14 -0.20 -0.01 8 1 0.22 0.21 -0.01 0.07 -0.08 -0.08 -0.11 -0.22 -0.03 9 1 -0.30 -0.22 -0.27 -0.09 -0.07 -0.07 0.16 0.09 0.16 10 1 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.06 0.08 0.20 11 6 -0.01 -0.01 0.06 -0.07 0.13 -0.01 -0.04 0.02 0.08 12 6 0.00 -0.01 -0.04 0.01 0.01 0.05 0.06 0.05 0.01 13 6 -0.02 0.04 -0.05 0.09 -0.10 0.06 0.01 0.03 -0.06 14 6 -0.03 0.02 0.08 -0.03 0.05 -0.05 -0.03 -0.06 0.06 15 6 0.00 -0.02 -0.02 -0.01 0.02 -0.03 0.00 -0.02 -0.01 16 6 0.05 -0.01 -0.03 0.06 -0.10 0.02 0.01 0.01 -0.08 17 1 0.13 -0.14 0.04 -0.02 0.01 -0.08 0.14 -0.20 -0.01 18 1 0.07 -0.15 -0.01 0.00 0.05 0.03 0.05 -0.23 -0.05 19 1 -0.16 0.11 0.15 0.29 -0.21 -0.25 -0.16 0.09 0.16 20 1 0.11 -0.20 -0.05 -0.21 0.10 -0.06 0.12 -0.22 -0.03 21 1 0.03 0.22 -0.12 -0.11 0.00 -0.04 -0.02 0.08 -0.09 22 1 0.11 -0.19 0.00 -0.15 0.10 -0.07 0.15 -0.23 0.00 23 1 -0.02 0.01 0.00 0.02 0.00 -0.02 -0.06 0.08 0.20 24 1 0.06 0.12 -0.04 -0.05 0.24 -0.17 0.08 0.22 -0.08 25 1 0.08 0.06 -0.08 -0.01 0.26 -0.15 -0.08 0.22 -0.07 26 1 0.05 0.14 0.03 -0.05 -0.08 0.02 -0.04 -0.23 -0.05 27 1 0.18 0.21 -0.04 0.02 -0.07 -0.05 -0.15 -0.23 0.00 28 1 0.10 -0.15 0.06 0.06 0.16 -0.12 0.02 0.07 -0.08 29 1 0.05 0.12 0.00 0.27 -0.35 0.09 0.16 0.08 -0.01 30 1 -0.13 -0.31 0.06 -0.23 -0.17 0.07 -0.16 0.07 0.00 25 26 27 A A A Frequencies -- 945.8922 951.1483 974.6754 Red. masses -- 2.2022 1.9279 2.4949 Frc consts -- 1.1609 1.0276 1.3965 IR Inten -- 0.3317 4.1719 1.5204 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.04 0.10 0.00 0.03 -0.01 -0.11 0.00 2 6 0.08 0.03 0.01 -0.02 -0.03 -0.03 0.01 -0.05 0.11 3 6 -0.01 0.04 0.02 -0.03 0.05 -0.01 -0.11 0.11 -0.03 4 6 0.02 -0.09 -0.08 0.07 -0.05 0.00 0.00 0.06 -0.01 5 6 -0.06 -0.03 0.04 -0.07 -0.03 -0.02 0.09 0.02 0.01 6 6 -0.07 0.09 0.05 -0.07 0.10 0.04 -0.01 -0.01 -0.08 7 1 0.16 -0.08 -0.19 -0.02 -0.23 -0.14 0.15 -0.11 -0.19 8 1 0.15 0.08 0.00 0.14 -0.11 -0.08 0.29 0.03 -0.12 9 1 -0.13 -0.10 -0.10 -0.03 -0.05 -0.02 0.04 0.08 0.00 10 1 0.15 0.22 0.27 0.17 0.23 0.25 0.05 -0.02 0.05 11 6 -0.07 -0.04 -0.03 0.09 0.00 -0.03 0.00 0.11 0.00 12 6 0.07 0.10 0.05 -0.06 -0.09 -0.04 -0.01 0.01 0.08 13 6 0.07 -0.03 0.04 -0.07 0.03 0.02 0.09 -0.02 -0.01 14 6 -0.02 -0.09 -0.08 0.06 0.05 0.00 0.00 -0.06 0.01 15 6 0.01 0.04 0.02 -0.03 -0.05 0.01 -0.11 -0.11 0.03 16 6 -0.08 0.03 0.01 -0.03 0.03 0.03 0.01 0.05 -0.11 17 1 -0.16 -0.09 -0.20 -0.03 0.23 0.13 0.15 0.11 0.19 18 1 -0.11 -0.06 -0.11 0.01 0.20 0.07 0.12 0.03 0.14 19 1 0.13 -0.10 -0.11 -0.03 0.04 0.01 0.04 -0.08 0.00 20 1 -0.16 0.07 0.00 0.13 0.11 0.08 0.29 -0.03 0.12 21 1 -0.14 -0.25 0.07 0.16 0.01 0.09 -0.15 -0.07 -0.04 22 1 -0.08 0.05 -0.03 -0.01 0.16 0.06 0.15 0.05 0.07 23 1 -0.16 0.23 0.28 0.16 -0.22 -0.24 0.05 0.02 -0.06 24 1 -0.02 0.01 -0.03 0.04 -0.20 0.20 -0.09 0.11 -0.13 25 1 0.02 0.00 -0.02 0.04 0.21 -0.20 -0.09 -0.11 0.13 26 1 0.11 -0.05 -0.10 0.01 -0.21 -0.08 0.12 -0.03 -0.14 27 1 0.08 0.05 -0.03 -0.01 -0.16 -0.06 0.15 -0.04 -0.07 28 1 0.13 -0.25 0.07 0.17 -0.02 -0.09 -0.15 0.07 0.04 29 1 -0.16 0.08 -0.04 -0.08 0.00 0.01 -0.23 0.20 -0.16 30 1 0.17 0.08 -0.04 -0.07 0.00 -0.01 -0.23 -0.20 0.16 28 29 30 A A A Frequencies -- 1020.8938 1036.6231 1049.8752 Red. masses -- 1.6667 1.6506 1.9792 Frc consts -- 1.0235 1.0450 1.2854 IR Inten -- 10.6112 1.7857 2.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.02 -0.06 0.04 0.05 0.08 -0.02 2 6 0.09 0.04 -0.06 -0.06 -0.01 0.03 0.03 -0.05 -0.03 3 6 0.01 -0.03 0.03 -0.02 0.08 0.00 -0.06 -0.01 -0.02 4 6 -0.03 0.04 -0.02 -0.01 -0.04 -0.04 -0.03 0.07 0.06 5 6 0.07 0.00 0.03 0.01 0.04 0.03 0.06 -0.04 -0.06 6 6 -0.06 -0.03 -0.01 0.01 0.00 -0.08 -0.05 -0.03 0.06 7 1 0.09 -0.06 -0.15 -0.06 -0.10 0.01 0.06 0.00 -0.09 8 1 0.02 0.08 0.02 0.32 0.03 -0.10 -0.11 -0.05 0.00 9 1 0.05 -0.12 -0.06 -0.11 0.30 0.08 0.21 -0.30 -0.06 10 1 -0.08 -0.16 0.13 0.10 0.12 -0.04 -0.19 -0.29 0.14 11 6 -0.03 0.03 0.02 0.02 -0.06 0.04 0.05 -0.08 0.02 12 6 0.06 -0.03 -0.01 -0.01 0.00 -0.08 -0.05 0.03 -0.06 13 6 -0.07 0.00 0.03 -0.01 0.04 0.03 0.06 0.04 0.06 14 6 0.03 0.04 -0.02 0.01 -0.04 -0.04 -0.03 -0.07 -0.06 15 6 -0.01 -0.03 0.03 0.02 0.07 0.00 -0.06 0.01 0.02 16 6 -0.09 0.03 -0.06 0.06 -0.01 0.03 0.03 0.05 0.03 17 1 -0.10 -0.06 -0.15 0.06 -0.10 0.01 0.06 0.00 0.09 18 1 -0.09 -0.01 -0.09 0.02 -0.09 -0.06 0.02 0.02 -0.01 19 1 -0.05 -0.12 -0.06 0.11 0.30 0.08 0.20 0.30 0.06 20 1 -0.02 0.08 0.02 -0.32 0.02 -0.10 -0.11 0.05 0.00 21 1 0.23 -0.01 0.12 0.24 -0.08 0.14 -0.11 -0.17 0.03 22 1 -0.07 0.08 0.02 -0.12 -0.09 -0.09 -0.09 0.02 -0.05 23 1 0.08 -0.17 0.13 -0.10 0.12 -0.04 -0.19 0.29 -0.14 24 1 0.23 0.08 0.23 0.07 -0.01 0.05 0.07 -0.10 0.10 25 1 -0.23 0.08 0.22 -0.08 -0.01 0.06 0.06 0.10 -0.10 26 1 0.09 -0.01 -0.09 -0.02 -0.09 -0.06 0.02 -0.02 0.01 27 1 0.07 0.08 0.02 0.12 -0.09 -0.09 -0.09 -0.02 0.05 28 1 -0.23 -0.01 0.12 -0.24 -0.09 0.14 -0.11 0.17 -0.03 29 1 0.26 -0.29 0.05 0.21 -0.14 0.09 0.07 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 -- 1082.6920 1086.6373 1095.9888 Red. masses -- 1.5358 1.5089 1.4926 Frc consts -- 1.0607 1.0497 1.0564 IR Inten -- 5.0434 2.5919 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 -0.04 -0.01 -0.03 -0.05 0.03 -0.04 2 6 0.00 -0.03 0.08 0.05 0.07 0.01 0.05 0.01 0.03 3 6 -0.05 0.00 -0.06 0.02 -0.03 -0.03 -0.02 0.02 -0.04 4 6 0.02 0.01 0.04 0.06 -0.04 0.01 0.04 -0.03 0.02 5 6 -0.03 -0.02 -0.03 -0.05 0.03 0.00 -0.05 0.03 -0.05 6 6 0.05 0.03 0.03 0.04 0.00 0.02 0.03 -0.01 0.05 7 1 0.13 0.08 -0.08 0.01 0.09 0.05 -0.08 0.16 0.18 8 1 -0.25 -0.06 0.07 -0.08 -0.06 0.02 0.22 -0.13 -0.12 9 1 0.02 -0.05 0.00 -0.02 0.05 0.03 0.04 0.10 0.09 10 1 -0.01 0.01 -0.06 0.13 0.22 -0.12 0.07 0.14 -0.10 11 6 -0.03 0.03 0.03 0.04 -0.01 -0.03 -0.05 -0.03 0.04 12 6 0.05 -0.03 -0.03 -0.04 0.00 0.02 0.03 0.01 -0.05 13 6 -0.03 0.02 0.03 0.05 0.03 0.00 -0.05 -0.03 0.05 14 6 0.03 -0.01 -0.04 -0.06 -0.04 0.01 0.04 0.03 -0.02 15 6 -0.05 0.00 0.06 -0.02 -0.03 -0.03 -0.02 -0.02 0.03 16 6 0.00 0.02 -0.08 -0.05 0.07 0.01 0.05 -0.01 -0.03 17 1 0.13 -0.08 0.08 -0.01 0.09 0.04 -0.08 -0.16 -0.18 18 1 0.06 -0.18 -0.04 0.10 -0.01 0.10 -0.21 0.12 -0.17 19 1 0.02 0.05 0.01 0.02 0.05 0.03 0.04 -0.10 -0.09 20 1 -0.24 0.06 -0.07 0.08 -0.06 0.02 0.22 0.13 0.12 21 1 0.47 -0.06 0.24 -0.23 0.00 -0.11 -0.09 -0.05 0.00 22 1 -0.08 -0.06 -0.04 0.07 0.05 0.03 -0.10 0.12 0.02 23 1 -0.01 -0.01 0.06 -0.13 0.23 -0.12 0.07 -0.14 0.10 24 1 0.05 0.11 0.00 0.09 -0.10 0.17 0.11 0.12 0.04 25 1 0.05 -0.11 0.00 -0.09 -0.10 0.16 0.11 -0.12 -0.04 26 1 0.07 0.18 0.04 -0.10 -0.01 0.10 -0.21 -0.12 0.17 27 1 -0.08 0.06 0.04 -0.07 0.05 0.03 -0.10 -0.12 -0.02 28 1 0.47 0.06 -0.24 0.23 0.00 -0.11 -0.09 0.05 0.00 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 -- 1099.6490 1125.6450 1133.1343 Red. masses -- 1.2152 1.2016 1.2639 Frc consts -- 0.8658 0.8970 0.9561 IR Inten -- 10.1396 7.1992 3.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.02 -0.01 -0.03 0.01 0.02 0.02 2 6 0.03 0.03 0.01 -0.02 0.05 -0.01 0.03 0.03 -0.07 3 6 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 4 6 0.01 0.00 0.01 0.04 -0.03 0.02 0.00 -0.02 0.00 5 6 -0.01 0.01 -0.04 0.00 0.03 0.00 0.01 0.03 0.03 6 6 -0.01 -0.02 0.04 -0.01 -0.03 0.00 -0.02 -0.02 0.00 7 1 -0.09 0.07 0.13 0.09 0.00 -0.12 0.03 -0.05 -0.08 8 1 0.25 -0.07 -0.11 -0.04 -0.06 0.02 -0.20 0.02 0.08 9 1 0.10 -0.14 -0.02 0.13 -0.37 -0.13 -0.07 0.22 0.08 10 1 0.06 0.11 -0.02 0.15 0.24 -0.08 -0.03 -0.06 0.04 11 6 -0.01 0.03 -0.05 0.02 0.01 0.03 0.01 -0.02 -0.02 12 6 0.01 -0.02 0.04 -0.01 0.03 0.00 -0.02 0.02 0.00 13 6 0.01 0.01 -0.04 0.00 -0.03 0.00 0.01 -0.03 -0.03 14 6 -0.01 0.00 0.01 0.04 0.03 -0.02 0.00 0.02 0.00 15 6 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 0.04 16 6 -0.03 0.03 0.01 -0.02 -0.05 0.01 0.03 -0.03 0.07 17 1 0.09 0.07 0.13 0.09 0.01 0.12 0.03 0.05 0.08 18 1 0.16 -0.18 0.09 -0.05 0.09 -0.01 -0.01 0.01 -0.01 19 1 -0.10 -0.14 -0.02 0.13 0.37 0.13 -0.07 -0.22 -0.08 20 1 -0.25 -0.07 -0.11 -0.04 0.06 -0.02 -0.20 -0.02 -0.08 21 1 0.39 0.06 0.14 -0.10 -0.03 -0.03 0.25 0.05 0.09 22 1 0.07 -0.08 -0.01 -0.10 -0.29 -0.13 0.04 0.01 0.00 23 1 -0.06 0.10 -0.02 0.15 -0.24 0.08 -0.03 0.06 -0.04 24 1 -0.16 -0.03 -0.14 -0.17 -0.01 -0.19 -0.21 -0.05 -0.24 25 1 0.16 -0.04 -0.14 -0.17 0.00 0.19 -0.21 0.05 0.24 26 1 -0.16 -0.18 0.09 -0.05 -0.08 0.01 -0.01 -0.01 0.01 27 1 -0.07 -0.08 -0.01 -0.10 0.29 0.12 0.04 -0.01 0.00 28 1 -0.38 0.06 0.14 -0.10 0.03 0.03 0.25 -0.05 -0.09 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 -- 1140.3700 1153.0054 1161.9004 Red. masses -- 1.3170 1.3971 1.3672 Frc consts -- 1.0091 1.0943 1.0875 IR Inten -- 5.6156 0.3106 0.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.03 0.02 2 6 0.06 0.04 0.01 0.01 -0.02 0.01 -0.03 -0.07 -0.02 3 6 0.01 -0.03 0.00 -0.02 0.05 -0.03 0.01 0.02 0.02 4 6 -0.03 0.05 -0.02 -0.01 -0.02 0.03 0.03 -0.03 0.01 5 6 0.02 -0.05 0.00 -0.03 0.00 -0.06 -0.05 0.03 -0.02 6 6 -0.01 0.03 0.01 0.02 -0.01 0.07 0.03 -0.02 0.03 7 1 -0.14 0.00 0.18 0.26 0.01 -0.29 0.25 0.00 -0.30 8 1 -0.05 0.08 0.02 0.16 -0.10 -0.09 0.27 -0.06 -0.10 9 1 -0.10 0.27 0.09 -0.01 0.26 0.14 -0.02 0.15 0.08 10 1 -0.08 -0.12 0.10 -0.20 -0.27 0.03 -0.13 -0.18 -0.04 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.03 -0.02 12 6 0.01 0.03 0.01 -0.02 -0.01 0.07 0.03 0.02 -0.02 13 6 -0.02 -0.05 0.00 0.04 0.00 -0.06 -0.05 -0.04 0.02 14 6 0.03 0.05 -0.02 0.01 -0.02 0.03 0.03 0.03 -0.01 15 6 -0.01 -0.03 0.00 0.02 0.05 -0.03 0.01 -0.02 -0.02 16 6 -0.06 0.04 0.01 -0.01 -0.02 0.01 -0.03 0.07 0.02 17 1 0.14 0.00 0.18 -0.26 0.01 -0.29 0.25 0.00 0.29 18 1 -0.04 0.04 -0.01 -0.03 0.15 0.09 -0.01 -0.07 -0.06 19 1 0.10 0.27 0.09 0.01 0.26 0.14 -0.02 -0.14 -0.08 20 1 0.05 0.08 0.02 -0.16 -0.11 -0.10 0.27 0.06 0.10 21 1 -0.12 -0.02 -0.04 0.03 0.02 -0.01 -0.04 -0.01 -0.01 22 1 -0.13 -0.35 -0.15 0.12 -0.10 -0.01 -0.12 -0.10 -0.05 23 1 0.07 -0.12 0.10 0.20 -0.28 0.03 -0.13 0.18 0.03 24 1 -0.21 -0.04 -0.21 0.06 -0.03 0.10 -0.18 -0.06 -0.19 25 1 0.21 -0.04 -0.21 -0.06 -0.03 0.10 -0.18 0.06 0.20 26 1 0.04 0.05 -0.02 0.03 0.14 0.09 -0.01 0.07 0.07 27 1 0.13 -0.35 -0.15 -0.12 -0.11 -0.01 -0.12 0.09 0.05 28 1 0.11 -0.02 -0.04 -0.03 0.02 -0.01 -0.04 0.01 0.01 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 -- 1166.9512 1173.4969 1184.6158 Red. masses -- 1.3850 1.2987 1.8332 Frc consts -- 1.1113 1.0537 1.5157 IR Inten -- 1.1797 1.2991 1.3787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 -0.02 0.04 -0.01 -0.01 0.03 0.04 2 6 0.00 0.05 0.04 -0.02 -0.05 0.01 0.06 -0.03 -0.05 3 6 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.02 -0.06 0.04 4 6 -0.01 -0.02 0.04 -0.03 0.04 -0.02 0.09 -0.02 -0.03 5 6 -0.02 -0.02 -0.04 0.05 -0.02 0.02 -0.07 0.08 0.02 6 6 0.01 0.04 -0.02 0.00 -0.02 0.02 -0.01 -0.02 -0.04 7 1 -0.05 -0.06 0.07 0.12 0.06 -0.13 -0.20 -0.01 0.23 8 1 0.00 -0.11 -0.03 -0.11 0.10 0.06 0.35 0.02 -0.09 9 1 0.06 -0.22 -0.09 0.00 0.03 0.02 -0.08 0.13 0.04 10 1 -0.08 -0.12 0.03 0.17 0.25 -0.05 -0.17 -0.25 0.03 11 6 -0.01 -0.07 0.01 -0.02 -0.04 0.01 0.01 0.02 0.04 12 6 -0.01 0.05 -0.02 0.00 0.02 -0.02 0.01 -0.02 -0.04 13 6 0.02 -0.02 -0.04 0.05 0.02 -0.02 0.07 0.07 0.03 14 6 0.01 -0.02 0.04 -0.03 -0.04 0.02 -0.09 -0.02 -0.03 15 6 0.01 0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.06 0.04 16 6 0.00 0.05 0.04 -0.02 0.05 -0.02 -0.06 -0.02 -0.04 17 1 0.06 -0.06 0.08 0.12 -0.06 0.14 0.20 -0.01 0.23 18 1 -0.23 0.28 -0.12 -0.22 0.32 -0.11 -0.08 0.17 -0.05 19 1 -0.06 -0.22 -0.09 0.00 -0.04 -0.02 0.08 0.13 0.04 20 1 0.01 -0.11 -0.03 -0.11 -0.10 -0.06 -0.35 0.02 -0.08 21 1 0.12 0.03 0.04 0.08 0.01 0.02 -0.08 0.02 -0.05 22 1 0.13 0.18 0.08 0.14 0.20 0.09 0.07 0.20 0.06 23 1 0.08 -0.12 0.03 0.17 -0.25 0.05 0.17 -0.25 0.03 24 1 -0.17 -0.03 -0.20 -0.10 -0.01 -0.12 -0.02 0.03 -0.02 25 1 0.17 -0.03 -0.20 -0.10 0.01 0.12 0.01 0.04 -0.01 26 1 0.23 0.28 -0.12 -0.23 -0.32 0.10 0.08 0.17 -0.05 27 1 -0.13 0.18 0.08 0.15 -0.20 -0.09 -0.07 0.21 0.06 28 1 -0.12 0.03 0.04 0.08 -0.01 -0.02 0.08 0.02 -0.05 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 0.05 -0.07 43 44 45 A A A Frequencies -- 1192.1439 1198.8014 1218.1255 Red. masses -- 1.6457 2.0225 2.0045 Frc consts -- 1.3780 1.7125 1.7524 IR Inten -- 1.8229 0.3940 0.3553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 0.07 0.01 -0.04 0.05 0.01 -0.10 2 6 0.00 0.08 -0.02 -0.03 0.02 0.05 -0.01 0.02 0.05 3 6 0.04 -0.01 0.01 -0.02 0.07 -0.05 0.01 0.03 -0.01 4 6 -0.03 0.02 0.00 0.00 -0.05 0.01 0.03 -0.04 -0.01 5 6 -0.01 -0.06 -0.06 0.03 0.07 0.05 0.02 0.08 0.04 6 6 0.03 0.03 0.08 -0.08 -0.08 -0.02 -0.07 -0.10 0.03 7 1 0.23 0.03 -0.22 -0.08 -0.09 0.03 0.09 0.01 -0.13 8 1 -0.06 -0.03 -0.02 -0.25 -0.01 0.10 -0.12 0.04 0.07 9 1 0.00 0.05 0.03 -0.01 0.11 0.05 -0.04 0.23 0.10 10 1 0.01 0.02 0.00 -0.11 -0.17 0.07 -0.12 -0.18 0.04 11 6 0.01 0.03 0.05 -0.07 0.01 -0.04 0.05 -0.01 0.10 12 6 0.03 -0.03 -0.08 0.09 -0.08 -0.02 -0.07 0.10 -0.03 13 6 -0.01 0.06 0.06 -0.03 0.08 0.05 0.02 -0.08 -0.04 14 6 -0.03 -0.02 0.00 0.00 -0.05 0.01 0.03 0.04 0.01 15 6 0.04 0.01 -0.01 0.02 0.07 -0.06 0.02 -0.03 0.01 16 6 -0.01 -0.08 0.02 0.03 0.02 0.05 -0.01 -0.02 -0.04 17 1 0.23 -0.03 0.23 0.09 -0.09 0.03 0.10 -0.02 0.14 18 1 0.06 -0.15 -0.07 0.05 -0.18 -0.06 -0.12 0.21 -0.04 19 1 0.00 -0.05 -0.03 0.01 0.11 0.05 -0.04 -0.23 -0.10 20 1 -0.06 0.03 0.02 0.25 -0.01 0.10 -0.11 -0.04 -0.07 21 1 -0.22 0.01 -0.11 -0.11 -0.03 -0.04 0.01 0.02 0.01 22 1 0.00 0.36 0.11 0.01 0.23 0.10 0.00 -0.04 -0.04 23 1 0.01 -0.03 0.00 0.11 -0.18 0.07 -0.12 0.18 -0.04 24 1 -0.07 0.04 -0.08 -0.16 0.02 -0.17 0.21 0.05 0.25 25 1 -0.08 -0.04 0.08 0.15 0.02 -0.17 0.21 -0.05 -0.25 26 1 0.06 0.16 0.07 -0.05 -0.18 -0.06 -0.12 -0.21 0.04 27 1 0.00 -0.36 -0.11 -0.01 0.22 0.10 -0.01 0.04 0.04 28 1 -0.22 -0.01 0.10 0.11 -0.03 -0.04 0.01 -0.02 -0.01 29 1 -0.30 -0.10 -0.10 -0.19 -0.31 -0.07 -0.21 -0.26 -0.12 30 1 -0.30 0.11 0.10 0.19 -0.31 -0.07 -0.20 0.25 0.12 46 47 48 A A A Frequencies -- 1241.1440 1246.7126 1251.6703 Red. masses -- 1.1275 1.6086 1.4434 Frc consts -- 1.0233 1.4731 1.3324 IR Inten -- 0.7399 4.8059 0.7046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.04 0.00 0.05 -0.05 -0.01 0.03 2 6 0.04 0.00 0.01 0.03 -0.01 -0.01 0.03 0.00 -0.03 3 6 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.01 4 6 0.00 0.00 -0.01 -0.08 0.03 0.04 -0.05 0.02 0.03 5 6 0.01 0.02 0.02 0.04 -0.07 -0.02 0.03 -0.07 -0.01 6 6 -0.01 -0.03 0.00 0.02 0.07 -0.04 0.02 0.06 -0.02 7 1 0.13 0.06 -0.12 0.00 -0.02 -0.02 0.14 0.08 -0.08 8 1 0.07 0.03 0.00 0.22 -0.14 -0.15 0.06 -0.16 -0.12 9 1 -0.02 0.10 0.04 0.01 0.04 0.03 -0.02 0.09 0.04 10 1 -0.05 -0.08 0.01 0.00 -0.01 0.03 -0.04 -0.06 0.03 11 6 0.02 0.01 -0.03 0.04 0.00 0.05 -0.05 0.01 -0.03 12 6 0.01 -0.03 0.00 -0.02 0.07 -0.04 0.02 -0.05 0.02 13 6 -0.01 0.02 0.02 -0.04 -0.07 -0.02 0.03 0.07 0.01 14 6 0.00 0.00 0.00 0.08 0.03 0.04 -0.05 -0.02 -0.03 15 6 0.00 -0.01 0.01 0.01 0.01 -0.02 0.03 -0.01 0.01 16 6 -0.04 0.00 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.03 17 1 -0.13 0.06 -0.12 0.00 -0.02 -0.02 0.14 -0.08 0.08 18 1 0.15 -0.23 0.05 0.15 -0.27 0.01 -0.19 0.32 -0.04 19 1 0.02 0.10 0.04 -0.01 0.05 0.03 -0.02 -0.09 -0.04 20 1 -0.08 0.03 -0.01 -0.22 -0.14 -0.15 0.06 0.16 0.12 21 1 -0.06 0.00 -0.03 -0.23 -0.08 -0.01 0.10 0.12 -0.09 22 1 0.00 0.11 0.04 0.04 0.39 0.13 -0.04 -0.34 -0.13 23 1 0.05 -0.08 0.01 0.00 -0.01 0.03 -0.04 0.06 -0.03 24 1 -0.18 -0.03 -0.23 -0.02 -0.01 0.00 0.06 -0.04 0.15 25 1 0.18 -0.03 -0.23 0.02 -0.01 0.00 0.06 0.04 -0.16 26 1 -0.15 -0.23 0.05 -0.15 -0.26 0.01 -0.19 -0.33 0.04 27 1 0.00 0.11 0.04 -0.04 0.38 0.13 -0.04 0.34 0.13 28 1 0.06 0.00 -0.03 0.23 -0.08 -0.01 0.10 -0.12 0.09 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 -- 1269.6179 1272.6842 1274.2346 Red. masses -- 1.2855 1.2137 1.3959 Frc consts -- 1.2209 1.1582 1.3354 IR Inten -- 0.0128 46.1146 6.1454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.03 -0.02 0.04 0.03 0.00 -0.04 2 6 0.02 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.03 0.00 3 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.03 4 6 0.03 -0.06 0.00 0.01 -0.06 0.00 -0.06 -0.01 0.02 5 6 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.03 -0.03 -0.03 6 6 0.03 0.03 -0.02 0.03 0.03 -0.02 -0.03 0.00 0.02 7 1 0.15 0.11 -0.04 0.13 0.05 -0.08 -0.10 -0.05 0.06 8 1 -0.07 0.34 0.27 0.03 0.36 0.25 0.43 0.24 0.04 9 1 -0.01 -0.06 -0.04 -0.02 -0.02 -0.03 -0.01 0.11 0.04 10 1 0.00 -0.05 0.07 0.00 -0.06 0.09 0.02 0.04 0.03 11 6 -0.04 0.01 -0.04 0.03 -0.02 0.04 0.03 0.00 0.04 12 6 0.03 -0.02 0.02 -0.03 0.03 -0.02 -0.03 0.00 -0.02 13 6 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.03 0.03 0.03 14 6 0.03 0.06 0.00 -0.01 -0.06 0.00 -0.06 0.01 -0.02 15 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.07 -0.03 16 6 0.02 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.04 0.00 17 1 0.15 -0.11 0.04 -0.13 0.05 -0.08 -0.10 0.05 -0.06 18 1 -0.12 0.04 -0.07 0.12 -0.05 0.06 0.01 0.01 0.01 19 1 -0.01 0.06 0.03 0.03 -0.02 -0.03 -0.01 -0.11 -0.04 20 1 -0.06 -0.33 -0.27 -0.02 0.36 0.26 0.43 -0.24 -0.04 21 1 -0.23 -0.29 0.21 0.19 0.32 -0.26 0.17 -0.21 0.30 22 1 0.01 0.01 0.00 0.01 0.03 0.02 -0.05 -0.10 -0.05 23 1 0.00 0.05 -0.07 0.00 -0.06 0.09 0.02 -0.04 -0.03 24 1 0.01 -0.09 0.15 -0.02 0.06 -0.10 -0.04 0.05 -0.11 25 1 0.02 0.09 -0.15 0.02 0.06 -0.09 -0.04 -0.05 0.11 26 1 -0.12 -0.05 0.07 -0.11 -0.05 0.06 0.01 -0.01 -0.01 27 1 0.01 -0.01 0.00 -0.01 0.03 0.02 -0.05 0.10 0.05 28 1 -0.24 0.30 -0.22 -0.19 0.31 -0.26 0.17 0.21 -0.30 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 -- 1279.2417 1282.2923 1282.4287 Red. masses -- 1.3022 1.1298 1.2797 Frc consts -- 1.2556 1.0945 1.2400 IR Inten -- 2.2554 13.6938 39.5410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 -0.01 0.05 0.01 0.03 -0.04 -0.04 2 6 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.01 0.01 3 6 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 4 6 0.06 0.02 -0.03 0.00 0.00 0.00 -0.04 -0.01 0.02 5 6 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 -0.01 -0.02 6 6 0.03 0.02 -0.01 0.02 0.00 -0.04 -0.04 -0.01 0.04 7 1 0.26 0.21 -0.02 -0.16 -0.26 -0.16 0.05 0.21 0.21 8 1 -0.24 -0.15 -0.04 -0.05 -0.03 0.00 0.19 0.10 0.02 9 1 0.09 -0.05 0.09 -0.18 -0.02 -0.19 0.06 0.09 0.10 10 1 -0.11 -0.10 -0.10 0.12 -0.03 0.27 -0.02 0.10 -0.16 11 6 0.03 -0.04 0.05 -0.01 -0.04 0.00 -0.04 -0.05 -0.04 12 6 -0.03 0.02 -0.01 0.01 0.00 0.03 0.05 -0.02 0.05 13 6 0.05 0.01 0.02 0.03 0.01 0.00 -0.01 -0.01 -0.02 14 6 -0.06 0.02 -0.03 -0.01 0.01 -0.01 0.04 -0.01 0.02 15 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 16 6 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 0.01 0.01 17 1 -0.25 0.21 -0.02 -0.15 0.21 0.11 -0.10 0.28 0.25 18 1 0.00 -0.14 -0.03 -0.17 -0.12 -0.14 -0.22 -0.07 -0.16 19 1 -0.09 -0.06 0.09 -0.16 -0.01 0.16 -0.11 0.09 0.14 20 1 0.24 -0.15 -0.04 0.00 0.00 -0.01 -0.20 0.10 0.01 21 1 0.09 -0.14 0.20 -0.02 -0.01 0.00 -0.09 0.09 -0.14 22 1 -0.16 0.03 -0.10 -0.18 0.06 -0.12 -0.07 0.09 -0.03 23 1 0.11 -0.11 -0.10 0.11 0.00 -0.22 0.05 0.10 -0.21 24 1 0.06 0.22 -0.22 0.14 0.23 -0.14 0.25 0.29 -0.09 25 1 -0.06 0.22 -0.22 0.19 -0.29 0.15 -0.20 0.22 -0.05 26 1 0.01 -0.15 -0.03 -0.22 0.14 0.17 0.18 -0.05 -0.13 27 1 0.16 0.03 -0.10 -0.19 -0.08 0.12 0.02 0.08 0.00 28 1 -0.09 -0.14 0.20 -0.04 -0.02 0.03 0.08 0.09 -0.14 29 1 -0.09 -0.09 -0.05 -0.07 -0.06 -0.03 0.02 0.02 0.00 30 1 0.09 -0.09 -0.05 -0.06 0.05 0.03 -0.04 0.04 0.01 55 56 57 A A A Frequencies -- 1286.0453 1287.6969 1292.4653 Red. masses -- 1.1372 1.1030 1.1451 Frc consts -- 1.1081 1.0776 1.1270 IR Inten -- 12.5524 18.1456 15.9630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 0.02 -0.01 2 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 5 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 -0.06 0.01 0.00 6 6 0.01 0.04 0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.03 7 1 -0.14 -0.26 -0.16 0.13 0.21 0.11 -0.05 -0.04 -0.02 8 1 -0.08 0.06 0.07 0.02 -0.08 -0.06 0.03 -0.01 -0.03 9 1 0.08 0.03 0.11 -0.17 0.02 -0.18 0.31 -0.12 0.25 10 1 -0.13 0.00 -0.26 0.14 0.00 0.28 0.05 -0.08 0.20 11 6 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.01 12 6 0.01 -0.04 -0.03 0.00 -0.02 -0.03 0.01 0.01 0.03 13 6 -0.02 0.03 0.01 -0.04 0.01 0.00 -0.06 -0.01 0.00 14 6 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 16 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.01 17 1 -0.13 0.25 0.15 -0.12 0.20 0.11 -0.05 0.04 0.02 18 1 0.16 0.21 0.16 0.18 0.19 0.17 -0.17 -0.12 -0.14 19 1 0.09 -0.03 -0.12 0.18 0.02 -0.18 0.30 0.12 -0.24 20 1 -0.08 -0.06 -0.08 -0.02 -0.08 -0.06 0.04 0.01 0.03 21 1 -0.11 -0.07 0.02 -0.06 -0.07 0.04 0.05 0.01 0.00 22 1 0.11 -0.12 0.04 0.21 -0.10 0.12 0.34 -0.09 0.23 23 1 -0.13 0.00 0.27 -0.14 0.00 0.28 0.05 0.07 -0.20 24 1 0.17 0.26 -0.13 0.13 0.21 -0.12 0.03 0.06 -0.04 25 1 0.18 -0.27 0.13 -0.14 0.21 -0.12 0.03 -0.06 0.04 26 1 0.16 -0.21 -0.15 -0.19 0.19 0.16 -0.17 0.12 0.13 27 1 0.11 0.12 -0.04 -0.21 -0.10 0.12 0.35 0.10 -0.23 28 1 -0.11 0.06 -0.02 0.06 -0.07 0.04 0.05 -0.02 0.00 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 -- 1294.7131 1301.1330 1313.6661 Red. masses -- 1.1092 1.6891 1.6140 Frc consts -- 1.0954 1.6848 1.6410 IR Inten -- 24.3807 0.0264 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.04 0.01 0.02 0.02 -0.02 2 6 0.00 0.01 -0.01 0.09 -0.11 -0.07 0.01 -0.08 0.00 3 6 0.01 -0.01 0.01 -0.02 0.01 0.02 0.03 0.07 -0.03 4 6 0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 5 6 0.04 0.01 0.01 0.00 0.05 0.02 0.02 -0.08 -0.05 6 6 0.00 0.02 0.03 0.00 -0.01 0.02 -0.05 -0.03 0.02 7 1 0.03 -0.02 -0.04 -0.09 0.07 0.14 -0.10 0.07 0.19 8 1 -0.03 0.00 0.01 0.07 0.00 -0.02 -0.15 0.00 0.06 9 1 -0.29 0.07 -0.26 -0.01 -0.15 -0.12 0.02 0.26 0.18 10 1 -0.11 0.02 -0.27 -0.05 0.06 -0.23 0.18 0.23 0.05 11 6 0.02 0.00 0.02 -0.03 -0.04 -0.01 0.02 -0.02 0.02 12 6 0.00 0.02 0.03 0.00 0.01 -0.02 -0.05 0.03 -0.02 13 6 -0.04 0.01 0.01 0.00 -0.05 -0.02 0.02 0.08 0.05 14 6 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 15 6 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.03 -0.07 0.03 16 6 0.00 0.01 -0.01 0.09 0.11 0.07 0.01 0.08 0.00 17 1 -0.03 -0.01 -0.04 -0.09 -0.07 -0.14 -0.10 -0.07 -0.19 18 1 -0.18 -0.20 -0.16 0.13 0.09 0.10 0.06 -0.21 0.01 19 1 0.29 0.07 -0.26 -0.01 0.15 0.12 0.02 -0.26 -0.18 20 1 0.03 -0.01 0.01 0.08 0.00 0.03 -0.15 0.00 -0.06 21 1 0.04 -0.01 0.03 0.09 0.02 0.03 -0.19 -0.04 -0.04 22 1 0.31 -0.14 0.20 -0.03 0.21 0.02 -0.01 -0.26 -0.05 23 1 0.12 0.03 -0.27 -0.06 -0.07 0.23 0.18 -0.23 -0.05 24 1 -0.03 -0.01 -0.02 -0.06 -0.01 -0.07 -0.13 -0.08 -0.08 25 1 0.03 -0.01 -0.02 -0.06 0.00 0.07 -0.13 0.08 0.09 26 1 0.17 -0.20 -0.15 0.13 -0.09 -0.09 0.06 0.21 -0.01 27 1 -0.31 -0.14 0.19 -0.03 -0.21 -0.02 -0.01 0.26 0.05 28 1 -0.04 -0.01 0.03 0.09 -0.02 -0.03 -0.19 0.04 0.04 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 -- 1322.0722 1334.1101 1336.2855 Red. masses -- 1.5789 1.4579 1.5147 Frc consts -- 1.6260 1.5289 1.5936 IR Inten -- 18.5729 9.5981 21.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.04 -0.03 -0.07 0.06 -0.03 -0.08 2 6 0.03 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.03 3 6 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 4 6 -0.08 -0.03 0.02 0.00 -0.01 0.00 0.04 0.00 -0.01 5 6 0.00 0.10 0.03 -0.02 0.01 0.02 -0.02 -0.02 0.01 6 6 0.02 -0.02 -0.01 0.05 0.08 0.00 0.04 0.09 0.00 7 1 0.08 0.02 -0.07 -0.15 0.03 0.20 -0.18 0.05 0.27 8 1 0.21 0.01 -0.05 -0.02 0.01 0.01 -0.10 0.00 0.03 9 1 0.12 -0.38 -0.15 -0.01 -0.14 -0.09 -0.05 -0.03 -0.05 10 1 -0.04 -0.02 -0.10 -0.21 -0.31 0.07 -0.20 -0.30 0.09 11 6 0.03 0.00 0.04 -0.04 -0.03 -0.08 0.05 0.03 0.08 12 6 -0.02 -0.02 -0.01 -0.05 0.09 0.00 0.04 -0.08 0.00 13 6 0.00 0.11 0.03 0.02 0.01 0.02 -0.02 0.02 -0.01 14 6 0.08 -0.03 0.02 0.00 -0.01 0.00 0.03 0.00 0.01 15 6 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 16 6 -0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.03 17 1 -0.08 0.02 -0.07 0.16 0.04 0.23 -0.17 -0.05 -0.24 18 1 -0.04 -0.03 -0.02 0.17 -0.28 0.05 -0.15 0.22 -0.05 19 1 -0.12 -0.38 -0.15 0.02 -0.15 -0.09 -0.05 0.01 0.04 20 1 -0.21 0.01 -0.05 0.03 0.01 0.02 -0.10 0.00 -0.03 21 1 -0.26 -0.03 -0.12 0.00 0.00 -0.01 -0.08 0.00 -0.04 22 1 -0.07 -0.31 -0.12 -0.01 -0.10 -0.02 -0.02 0.01 -0.02 23 1 0.04 -0.02 -0.10 0.22 -0.34 0.08 -0.18 0.28 -0.09 24 1 -0.07 0.01 -0.10 0.22 -0.01 0.24 -0.25 -0.02 -0.26 25 1 0.07 0.01 -0.10 -0.19 -0.01 0.21 -0.27 0.02 0.28 26 1 0.04 -0.03 -0.02 -0.16 -0.26 0.05 -0.16 -0.24 0.05 27 1 0.07 -0.31 -0.12 0.01 -0.10 -0.02 -0.02 -0.02 0.02 28 1 0.26 -0.03 -0.12 0.01 0.00 -0.01 -0.08 0.00 0.04 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 0.06 0.05 0.00 0.08 0.02 64 65 66 A A A Frequencies -- 1345.3827 1389.1300 1889.8251 Red. masses -- 3.8966 4.8026 11.5489 Frc consts -- 4.1555 5.4602 24.3016 IR Inten -- 3.7677 12.1216 3.1420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.02 0.01 0.02 0.00 0.01 0.00 2 6 0.22 -0.20 -0.01 0.05 0.01 -0.04 0.03 -0.07 0.01 3 6 -0.07 0.16 -0.06 -0.20 -0.19 0.11 0.66 0.12 -0.07 4 6 0.01 -0.03 0.01 0.23 0.12 -0.09 -0.11 -0.07 0.04 5 6 0.01 -0.02 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 0.00 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.14 0.19 0.35 0.02 0.00 -0.04 -0.01 0.01 0.02 8 1 -0.26 -0.01 0.09 -0.13 0.03 0.01 -0.02 -0.03 -0.03 9 1 0.00 0.02 0.01 -0.18 0.37 0.07 0.00 -0.04 0.02 10 1 0.08 0.17 -0.08 0.04 0.06 -0.01 0.00 0.00 0.00 11 6 0.05 0.04 0.02 -0.02 -0.01 -0.02 0.00 0.01 0.00 12 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.02 -0.01 -0.01 0.06 0.01 0.01 0.00 0.00 14 6 -0.01 -0.03 0.01 0.23 -0.12 0.09 0.11 -0.07 0.04 15 6 0.07 0.16 -0.06 -0.20 0.19 -0.11 -0.66 0.12 -0.07 16 6 -0.22 -0.20 0.00 0.05 -0.01 0.04 -0.03 -0.07 0.01 17 1 0.15 0.20 0.36 0.02 0.00 0.04 0.01 0.01 0.02 18 1 -0.07 0.04 -0.04 0.02 -0.03 0.01 0.00 0.00 0.00 19 1 0.00 0.02 0.01 -0.18 -0.38 -0.07 0.00 -0.04 0.02 20 1 0.26 -0.01 0.09 -0.13 -0.03 -0.01 0.02 -0.03 -0.03 21 1 0.16 0.03 0.04 -0.14 -0.04 -0.10 0.04 -0.03 0.09 22 1 0.02 0.03 0.02 -0.08 -0.18 -0.10 0.00 -0.01 -0.01 23 1 -0.07 0.16 -0.08 0.04 -0.06 0.01 0.00 0.00 0.00 24 1 0.10 0.07 0.02 0.06 0.02 0.06 0.01 0.00 0.01 25 1 -0.09 0.07 0.01 0.06 -0.02 -0.06 -0.01 0.00 0.01 26 1 0.07 0.05 -0.04 0.02 0.03 -0.01 0.00 0.00 0.00 27 1 -0.02 0.03 0.02 -0.08 0.18 0.09 0.00 -0.01 -0.01 28 1 -0.16 0.03 0.03 -0.14 0.04 0.10 -0.04 -0.03 0.09 29 1 0.06 0.05 0.09 -0.15 -0.08 -0.07 -0.05 0.04 0.03 30 1 -0.07 0.05 0.09 -0.15 0.08 0.07 0.05 0.04 0.03 67 68 69 A A A Frequencies -- 2628.8174 2660.7575 2666.0396 Red. masses -- 1.0792 1.0788 1.0789 Frc consts -- 4.3940 4.4998 4.5183 IR Inten -- 18.2774 1.9680 9.3767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 -0.04 0.00 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 6 6 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 7 1 0.15 -0.19 0.14 0.21 -0.24 0.19 0.02 -0.03 0.02 8 1 0.00 0.00 0.00 -0.01 0.03 -0.05 0.11 -0.28 0.39 9 1 0.00 0.00 0.00 -0.05 -0.03 0.04 0.25 0.15 -0.23 10 1 -0.05 0.04 0.02 -0.18 0.14 0.09 0.06 -0.05 -0.03 11 6 0.04 -0.02 -0.03 -0.04 0.00 0.03 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 -0.19 0.14 0.22 0.24 -0.19 0.03 0.03 -0.02 18 1 0.05 0.02 -0.07 -0.16 -0.05 0.25 -0.06 -0.02 0.10 19 1 0.00 0.00 0.00 -0.05 0.03 -0.04 -0.11 0.07 -0.10 20 1 0.00 0.00 0.00 -0.01 -0.03 0.05 -0.05 -0.12 0.16 21 1 0.00 0.00 0.00 -0.02 0.04 0.03 -0.06 0.13 0.12 22 1 0.00 0.00 0.00 0.06 0.02 -0.09 0.12 0.04 -0.17 23 1 0.04 0.03 0.02 -0.18 -0.14 -0.09 -0.06 -0.05 -0.03 24 1 -0.37 0.41 0.31 0.25 -0.27 -0.20 0.01 -0.01 -0.01 25 1 0.37 0.41 0.32 0.25 0.27 0.20 0.05 0.05 0.04 26 1 -0.05 0.02 -0.08 -0.16 0.05 -0.25 0.07 -0.03 0.11 27 1 0.00 0.00 0.01 0.06 -0.02 0.09 -0.25 0.07 -0.35 28 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.14 0.33 0.30 29 1 0.03 0.01 -0.06 -0.03 -0.01 0.08 0.00 0.00 0.01 30 1 -0.03 0.01 -0.06 -0.03 0.01 -0.08 -0.01 0.00 -0.02 70 71 72 A A A Frequencies -- 2666.0691 2674.9129 2678.3807 Red. masses -- 1.0794 1.0838 1.0865 Frc consts -- 4.5205 4.5688 4.5924 IR Inten -- 11.4691 7.2824 27.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 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 0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 5 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.02 6 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.03 -0.02 0.01 7 1 -0.06 0.07 -0.05 -0.02 0.02 -0.02 -0.10 0.12 -0.10 8 1 -0.05 0.13 -0.18 -0.05 0.12 -0.16 0.05 -0.11 0.15 9 1 -0.10 -0.06 0.09 0.03 0.02 -0.03 -0.09 -0.06 0.08 10 1 0.03 -0.02 -0.01 0.32 -0.24 -0.16 -0.25 0.19 0.12 11 6 0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 12 6 0.01 0.00 0.00 0.04 0.02 -0.02 0.04 0.02 -0.01 13 6 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.02 14 6 0.02 0.00 -0.05 -0.01 0.00 0.02 -0.01 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.07 0.05 0.03 0.02 -0.02 -0.11 -0.12 0.10 18 1 -0.04 -0.02 0.06 -0.24 -0.08 0.37 -0.19 -0.06 0.30 19 1 -0.24 0.15 -0.22 -0.03 0.02 -0.02 -0.09 0.05 -0.08 20 1 -0.12 -0.29 0.39 0.05 0.12 -0.16 0.05 0.11 -0.15 21 1 -0.15 0.34 0.30 0.06 -0.15 -0.13 0.07 -0.15 -0.14 22 1 0.24 0.07 -0.34 0.05 0.02 -0.07 0.10 0.03 -0.14 23 1 -0.02 -0.02 -0.01 -0.31 -0.24 -0.16 -0.25 -0.19 -0.13 24 1 -0.08 0.09 0.07 -0.07 0.08 0.06 -0.17 0.18 0.14 25 1 -0.07 -0.07 -0.05 0.08 0.08 0.06 -0.17 -0.18 -0.14 26 1 0.02 0.00 0.02 0.24 -0.08 0.37 -0.19 0.06 -0.29 27 1 0.09 -0.03 0.13 -0.06 0.02 -0.08 0.10 -0.03 0.14 28 1 -0.07 -0.15 -0.14 -0.06 -0.15 -0.13 0.07 0.15 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 -- 2685.5261 2685.5983 2717.6251 Red. masses -- 1.0892 1.0894 1.0682 Frc consts -- 4.6283 4.6293 4.6484 IR Inten -- 86.3416 38.9121 20.6318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.02 0.06 0.00 -0.01 0.02 0.00 0.00 0.00 6 6 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.04 0.05 -0.04 -0.04 0.05 -0.04 8 1 -0.07 0.18 -0.24 -0.02 0.05 -0.06 0.00 0.00 0.00 9 1 0.35 0.22 -0.33 0.11 0.07 -0.10 0.01 0.01 -0.01 10 1 -0.23 0.17 0.11 -0.10 0.08 0.05 -0.03 0.02 0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 -0.01 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 -0.01 0.02 -0.05 0.00 0.00 0.00 14 6 -0.01 0.00 0.02 0.01 -0.01 -0.04 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 0.00 0.00 0.02 0.00 -0.05 17 1 -0.03 -0.03 0.03 -0.02 -0.03 0.02 -0.05 -0.05 0.04 18 1 0.02 0.01 -0.03 -0.12 -0.03 0.19 0.00 0.00 0.00 19 1 -0.12 0.08 -0.11 0.35 -0.22 0.33 0.01 -0.01 0.01 20 1 0.03 0.07 -0.09 -0.07 -0.18 0.23 0.00 0.00 0.00 21 1 0.05 -0.10 -0.10 -0.11 0.26 0.24 0.00 0.00 0.00 22 1 0.09 0.03 -0.13 -0.26 -0.07 0.35 0.00 0.00 0.00 23 1 0.05 0.04 0.03 -0.25 -0.18 -0.12 -0.03 -0.02 -0.01 24 1 -0.01 0.01 0.01 -0.08 0.08 0.06 -0.05 0.06 0.04 25 1 -0.06 -0.06 -0.05 -0.05 -0.06 -0.04 -0.05 -0.06 -0.04 26 1 -0.11 0.03 -0.17 -0.05 0.02 -0.09 0.00 0.00 0.00 27 1 -0.27 0.07 -0.36 -0.08 0.02 -0.11 0.00 0.00 0.00 28 1 -0.12 -0.27 -0.24 -0.03 -0.07 -0.06 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.25 -0.04 0.64 30 1 0.01 0.00 0.04 0.01 0.00 0.03 -0.26 0.04 -0.65 76 77 78 A A A Frequencies -- 2722.5158 2727.9149 2738.0252 Red. masses -- 1.0610 1.0612 1.0480 Frc consts -- 4.6336 4.6528 4.6288 IR Inten -- 29.4345 80.5058 1.3128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 0.04 0.00 2 6 0.01 0.00 0.04 0.01 -0.01 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 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.26 -0.26 0.23 -0.28 0.29 -0.25 0.32 -0.32 0.29 8 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.01 -0.02 0.03 9 1 0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 -0.01 0.01 10 1 0.05 -0.03 -0.02 -0.06 0.05 0.03 0.07 -0.05 -0.03 11 6 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.00 -0.04 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.04 -0.01 -0.01 0.03 0.00 0.00 0.00 17 1 -0.26 -0.26 0.23 0.28 0.28 -0.25 0.33 0.32 -0.29 18 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.02 19 1 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.01 0.01 -0.01 20 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.01 0.02 -0.03 21 1 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.02 0.02 22 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.02 23 1 -0.05 -0.03 -0.02 0.06 0.05 0.03 0.07 0.05 0.03 24 1 0.14 -0.14 -0.12 -0.10 0.09 0.08 -0.28 0.26 0.22 25 1 -0.14 -0.13 -0.12 0.10 0.09 0.09 -0.28 -0.26 -0.23 26 1 0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 27 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.02 28 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.02 -0.02 29 1 0.19 0.03 -0.47 0.18 0.03 -0.45 0.00 0.00 0.00 30 1 -0.19 0.03 -0.46 -0.18 0.03 -0.45 0.00 0.00 -0.01 79 80 81 A A A Frequencies -- 2741.1908 2741.6550 2742.5858 Red. masses -- 1.0453 1.0459 1.0471 Frc consts -- 4.6279 4.6319 4.6405 IR Inten -- 26.9487 28.7417 12.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 5 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 6 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.00 0.00 0.01 7 1 -0.04 0.04 -0.03 -0.02 0.02 -0.02 -0.03 0.03 -0.03 8 1 0.00 0.00 -0.01 0.03 -0.05 0.08 0.13 -0.26 0.41 9 1 0.19 0.13 -0.20 0.16 0.11 -0.16 -0.07 -0.05 0.07 10 1 0.36 -0.27 -0.15 0.32 -0.24 -0.13 0.04 -0.03 -0.02 11 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.00 0.00 -0.01 13 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.04 0.03 0.03 0.03 -0.02 -0.03 -0.03 0.03 18 1 -0.22 -0.08 0.30 0.25 0.09 -0.34 -0.04 -0.02 0.06 19 1 0.17 -0.12 0.18 -0.18 0.12 -0.19 -0.06 0.04 -0.06 20 1 0.00 -0.01 0.01 -0.02 -0.05 0.07 0.12 0.25 -0.39 21 1 0.01 -0.02 -0.02 0.03 -0.05 -0.06 -0.15 0.31 0.32 22 1 0.10 0.04 -0.17 -0.11 -0.04 0.18 -0.03 -0.01 0.05 23 1 0.32 0.24 0.13 -0.36 -0.26 -0.15 0.05 0.04 0.02 24 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 25 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 26 1 -0.25 0.09 -0.34 -0.22 0.08 -0.31 -0.04 0.01 -0.05 27 1 0.11 -0.05 0.18 0.10 -0.04 0.16 -0.04 0.01 -0.06 28 1 0.01 0.01 0.01 -0.03 -0.06 -0.06 -0.16 -0.32 -0.34 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 -- 2744.0242 2746.1330 2746.4296 Red. masses -- 1.0467 1.0539 1.0543 Frc consts -- 4.6436 4.6828 4.6854 IR Inten -- 56.8301 29.8583 22.6695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.01 0.01 0.00 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 7 1 -0.02 0.02 -0.02 0.03 -0.04 0.03 0.03 -0.03 0.02 8 1 0.12 -0.24 0.38 0.04 -0.07 0.11 0.04 -0.08 0.11 9 1 -0.11 -0.07 0.11 0.25 0.17 -0.27 0.23 0.16 -0.25 10 1 -0.03 0.02 0.01 -0.16 0.12 0.06 -0.16 0.11 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 13 6 -0.01 0.01 0.00 -0.03 0.01 0.01 0.04 -0.01 -0.01 14 6 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 -0.01 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 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.02 -0.02 0.03 0.03 -0.03 -0.03 -0.03 0.03 18 1 -0.01 0.00 0.01 0.15 0.05 -0.21 -0.17 -0.06 0.23 19 1 0.11 -0.07 0.12 0.23 -0.16 0.26 -0.24 0.17 -0.27 20 1 -0.12 -0.25 0.40 0.03 0.07 -0.10 -0.04 -0.08 0.12 21 1 0.16 -0.32 -0.33 -0.03 0.05 0.05 0.03 -0.06 -0.07 22 1 0.06 0.02 -0.11 0.23 0.08 -0.36 -0.24 -0.09 0.38 23 1 0.02 0.02 0.01 -0.15 -0.11 -0.06 0.17 0.12 0.07 24 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 25 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 26 1 0.01 0.00 0.01 0.16 -0.05 0.22 0.15 -0.05 0.22 27 1 -0.06 0.02 -0.10 0.24 -0.09 0.39 0.22 -0.08 0.35 28 1 -0.15 -0.30 -0.32 -0.03 -0.06 -0.06 -0.03 -0.06 -0.06 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 -- 1037.975922513.130032976.28588 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) 0.08344 0.03446 0.02910 Rotational constants (GHZ): 1.73871 0.71812 0.60637 Zero-point vibrational energy 671134.4 (Joules/Mol) 160.40497 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.08 109.64 135.12 279.15 309.62 (Kelvin) 343.69 357.99 543.07 563.73 636.84 638.22 699.57 708.51 791.96 878.40 1010.52 1095.06 1152.18 1169.96 1240.58 1262.10 1333.30 1333.54 1338.35 1360.93 1368.49 1402.34 1468.84 1491.47 1510.53 1557.75 1563.43 1576.88 1582.15 1619.55 1630.33 1640.74 1658.92 1671.71 1678.98 1688.40 1704.40 1715.23 1724.81 1752.61 1785.73 1793.74 1800.87 1826.69 1831.11 1833.34 1840.54 1844.93 1845.13 1850.33 1852.71 1859.57 1862.80 1872.04 1890.07 1902.16 1919.48 1922.61 1935.70 1998.65 2719.03 3782.28 3828.23 3835.83 3835.87 3848.60 3853.59 3863.87 3863.97 3910.05 3917.09 3924.86 3939.40 3943.96 3944.63 3945.96 3948.03 3951.07 3951.49 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= 0.218999 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 29.995 Vibration 1 0.595 1.980 5.109 Vibration 2 0.599 1.965 3.986 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 1.811 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 0.185298-100 -100.732129 -231.944299 Total V=0 0.700475D+17 16.845393 38.787950 Vib (Bot) 0.228924-114 -114.640308 -263.969064 Vib (Bot) 1 0.479362D+01 0.680664 1.567286 Vib (Bot) 2 0.270415D+01 0.432030 0.994786 Vib (Bot) 3 0.218778D+01 0.340003 0.782887 Vib (Bot) 4 0.103002D+01 0.012845 0.029577 Vib (Bot) 5 0.921023D+00 -0.035729 -0.082270 Vib (Bot) 6 0.821258D+00 -0.085520 -0.196918 Vib (Bot) 7 0.784832D+00 -0.105223 -0.242286 Vib (Bot) 8 0.479868D+00 -0.318878 -0.734244 Vib (Bot) 9 0.457609D+00 -0.339505 -0.781740 Vib (Bot) 10 0.389741D+00 -0.409223 -0.942272 Vib (Bot) 11 0.388597D+00 -0.410500 -0.945212 Vib (Bot) 12 0.342129D+00 -0.465810 -1.072567 Vib (Bot) 13 0.335982D+00 -0.473683 -1.090696 Vib (Bot) 14 0.284985D+00 -0.545177 -1.255317 Vib (Bot) 15 0.241927D+00 -0.616316 -1.419119 Vib (V=0) 0.865394D+03 2.937214 6.763185 Vib (V=0) 1 0.531963D+01 0.725881 1.671403 Vib (V=0) 2 0.324998D+01 0.511881 1.178650 Vib (V=0) 3 0.274419D+01 0.438414 1.009485 Vib (V=0) 4 0.164496D+01 0.216156 0.497717 Vib (V=0) 5 0.154799D+01 0.189768 0.436958 Vib (V=0) 6 0.146149D+01 0.164796 0.379457 Vib (V=0) 7 0.143057D+01 0.155509 0.358073 Vib (V=0) 8 0.119302D+01 0.076647 0.176486 Vib (V=0) 9 0.117780D+01 0.071070 0.163644 Vib (V=0) 10 0.113395D+01 0.054596 0.125711 Vib (V=0) 11 0.113325D+01 0.054326 0.125091 Vib (V=0) 12 0.110585D+01 0.043696 0.100613 Vib (V=0) 13 0.110240D+01 0.042339 0.097488 Vib (V=0) 14 0.107551D+01 0.031616 0.072799 Vib (V=0) 15 0.105545D+01 0.023439 0.053971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.997436D+06 5.998885 13.812943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013640 0.000006321 0.000028349 2 6 0.000009867 0.000011301 -0.000041550 3 6 0.000000812 0.000039003 -0.000011434 4 6 0.000009508 -0.000013578 0.000000291 5 6 -0.000022800 0.000008029 -0.000001035 6 6 -0.000012052 -0.000030809 -0.000038698 7 1 -0.000002043 -0.000003267 -0.000009217 8 1 -0.000002980 0.000006387 0.000003664 9 1 -0.000000454 -0.000005227 -0.000002520 10 1 0.000010085 0.000002736 0.000016203 11 6 -0.000028112 0.000038275 -0.000002647 12 6 0.000010014 -0.000009119 -0.000029520 13 6 0.000004147 0.000014628 -0.000006185 14 6 0.000002821 -0.000026279 -0.000032602 15 6 0.000010468 0.000012827 0.000013520 16 6 0.000002229 -0.000044058 0.000024802 17 1 -0.000000631 -0.000019733 0.000000561 18 1 -0.000000961 -0.000001261 0.000017823 19 1 -0.000002107 0.000000669 -0.000001412 20 1 -0.000001679 0.000000526 0.000021922 21 1 -0.000004771 0.000007274 0.000004429 22 1 -0.000000578 0.000003244 0.000015934 23 1 0.000001703 -0.000001860 -0.000000783 24 1 0.000004952 -0.000001006 -0.000004101 25 1 -0.000010812 -0.000005830 -0.000006985 26 1 0.000011937 0.000010362 0.000010669 27 1 0.000005632 0.000008609 0.000011056 28 1 -0.000004017 -0.000005135 -0.000009526 29 1 -0.000005120 0.000003474 0.000008183 30 1 0.000001301 -0.000006500 0.000020809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044058 RMS 0.000014958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023100 RMS 0.000005563 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 --- 0.00055 0.00069 0.00250 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 0.06164 0.06577 0.06589 0.06707 Eigenvalues --- 0.06760 0.07083 0.07109 0.07159 0.07184 Eigenvalues --- 0.07417 0.07490 0.07994 0.09304 0.09482 Eigenvalues --- 0.09796 0.10047 0.12173 0.14120 0.15525 Eigenvalues --- 0.15919 0.16394 0.17997 0.21181 0.23686 Eigenvalues --- 0.24320 0.24591 0.24651 0.25040 0.25280 Eigenvalues --- 0.25389 0.25399 0.25442 0.25450 0.25461 Eigenvalues --- 0.25475 0.25911 0.26127 0.26151 0.26678 Eigenvalues --- 0.27394 0.27464 0.29883 0.31516 0.31531 Eigenvalues --- 0.34160 0.34914 0.35212 0.35318 0.38275 Eigenvalues --- 0.39409 0.44735 0.45425 0.61956 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289231 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88276 0.00001 0.00000 0.00011 0.00011 2.88288 R2 2.91650 -0.00001 0.00000 -0.00016 -0.00016 2.91635 R3 2.08851 0.00001 0.00000 0.00005 0.00005 2.08857 R4 2.09962 -0.00001 0.00000 -0.00005 -0.00005 2.09957 R5 2.90427 0.00001 0.00000 0.00011 0.00011 2.90438 R6 2.99051 -0.00001 0.00000 -0.00008 -0.00008 2.99042 R7 2.08474 -0.00002 0.00000 -0.00012 -0.00012 2.08462 R8 2.78183 0.00000 0.00000 0.00000 0.00000 2.78184 R9 2.53889 0.00001 0.00000 0.00001 0.00001 2.53890 R10 2.92122 0.00001 0.00000 0.00012 0.00012 2.92134 R11 2.09509 0.00001 0.00000 -0.00003 -0.00003 2.09506 R12 2.09392 0.00000 0.00000 0.00004 0.00004 2.09396 R13 2.90913 0.00001 0.00000 0.00004 0.00004 2.90917 R14 2.08674 0.00000 0.00000 -0.00003 -0.00003 2.08671 R15 2.09083 -0.00001 0.00000 -0.00007 -0.00007 2.09076 R16 2.08820 0.00000 0.00000 -0.00006 -0.00006 2.08813 R17 2.09334 0.00002 0.00000 0.00013 0.00013 2.09346 R18 2.91631 0.00000 0.00000 0.00003 0.00003 2.91634 R19 2.88308 -0.00002 0.00000 -0.00020 -0.00020 2.88287 R20 2.08851 0.00001 0.00000 0.00005 0.00005 2.08857 R21 2.09953 0.00000 0.00000 0.00003 0.00003 2.09957 R22 2.90916 0.00001 0.00000 0.00001 0.00001 2.90917 R23 2.09341 0.00001 0.00000 0.00005 0.00005 2.09346 R24 2.08809 0.00000 0.00000 0.00004 0.00004 2.08813 R25 2.92145 -0.00001 0.00000 -0.00011 -0.00011 2.92134 R26 2.08669 0.00000 0.00000 0.00002 0.00002 2.08671 R27 2.09080 -0.00001 0.00000 -0.00005 -0.00005 2.09076 R28 2.78189 -0.00001 0.00000 -0.00006 -0.00006 2.78184 R29 2.09492 0.00002 0.00000 0.00014 0.00014 2.09506 R30 2.09398 0.00000 0.00000 -0.00002 -0.00002 2.09396 R31 2.90437 0.00002 0.00000 0.00001 0.00001 2.90438 R32 2.08460 -0.00001 0.00000 0.00002 0.00002 2.08462 A1 1.95454 0.00000 0.00000 -0.00015 -0.00015 1.95439 A2 1.91420 0.00000 0.00000 -0.00009 -0.00009 1.91411 A3 1.91992 0.00000 0.00000 0.00015 0.00015 1.92006 A4 1.91587 0.00000 0.00000 0.00001 0.00001 1.91588 A5 1.90661 0.00000 0.00000 0.00009 0.00010 1.90670 A6 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A7 1.95750 0.00000 0.00000 -0.00006 -0.00006 1.95744 A8 2.11058 -0.00001 0.00000 -0.00019 -0.00019 2.11039 A9 1.93142 0.00000 0.00000 -0.00003 -0.00003 1.93138 A10 1.49296 0.00001 0.00000 0.00002 0.00002 1.49299 A11 1.98622 0.00000 0.00000 0.00016 0.00016 1.98638 A12 1.94924 0.00000 0.00000 0.00014 0.00014 1.94938 A13 2.15228 -0.00001 0.00000 0.00000 0.00000 2.15227 A14 1.64867 0.00000 0.00000 -0.00006 -0.00006 1.64861 A15 2.46564 0.00001 0.00000 -0.00004 -0.00004 2.46560 A16 1.88946 0.00001 0.00000 0.00012 0.00012 1.88958 A17 1.92877 0.00000 0.00000 0.00016 0.00016 1.92893 A18 1.94234 0.00000 0.00000 -0.00019 -0.00019 1.94215 A19 1.92785 -0.00001 0.00000 0.00002 0.00002 1.92787 A20 1.92548 0.00000 0.00000 -0.00016 -0.00016 1.92532 A21 1.85031 0.00000 0.00000 0.00005 0.00005 1.85036 A22 1.95009 -0.00001 0.00000 -0.00004 -0.00004 1.95005 A23 1.91572 0.00000 0.00000 0.00002 0.00002 1.91575 A24 1.91024 0.00000 0.00000 -0.00002 -0.00002 1.91023 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.90954 0.00000 0.00000 0.00006 0.00006 1.90960 A27 1.85804 0.00000 0.00000 -0.00002 -0.00002 1.85802 A28 1.97786 0.00000 0.00000 -0.00029 -0.00030 1.97756 A29 1.90933 0.00000 0.00000 0.00024 0.00024 1.90958 A30 1.90324 0.00000 0.00000 -0.00002 -0.00002 1.90322 A31 1.91323 0.00000 0.00000 0.00024 0.00024 1.91347 A32 1.90054 0.00000 0.00000 -0.00009 -0.00009 1.90045 A33 1.85562 0.00000 0.00000 -0.00007 -0.00007 1.85554 A34 1.95419 0.00000 0.00000 0.00021 0.00020 1.95439 A35 1.91580 0.00000 0.00000 0.00008 0.00008 1.91588 A36 1.90675 0.00000 0.00000 -0.00005 -0.00004 1.90670 A37 1.91403 0.00000 0.00000 0.00008 0.00008 1.91411 A38 1.92009 0.00000 0.00000 -0.00003 -0.00003 1.92006 A39 1.85010 -0.00001 0.00000 -0.00031 -0.00031 1.84978 A40 1.97704 0.00001 0.00000 0.00052 0.00052 1.97756 A41 1.90326 0.00000 0.00000 -0.00004 -0.00004 1.90322 A42 1.90969 0.00000 0.00000 -0.00012 -0.00012 1.90958 A43 1.90057 0.00000 0.00000 -0.00012 -0.00012 1.90045 A44 1.91363 0.00000 0.00000 -0.00016 -0.00015 1.91347 A45 1.85567 0.00000 0.00000 -0.00013 -0.00013 1.85554 A46 1.95003 -0.00001 0.00000 0.00002 0.00002 1.95005 A47 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91790 A48 1.90955 0.00000 0.00000 0.00005 0.00005 1.90960 A49 1.91578 0.00000 0.00000 -0.00003 -0.00003 1.91575 A50 1.91014 0.00000 0.00000 0.00008 0.00008 1.91023 A51 1.85808 0.00000 0.00000 -0.00005 -0.00005 1.85802 A52 1.88951 0.00001 0.00000 0.00008 0.00007 1.88958 A53 1.92807 -0.00001 0.00000 -0.00020 -0.00020 1.92787 A54 1.92516 0.00000 0.00000 0.00016 0.00016 1.92532 A55 1.92908 0.00000 0.00000 -0.00015 -0.00015 1.92893 A56 1.94201 0.00000 0.00000 0.00014 0.00014 1.94215 A57 1.85039 0.00000 0.00000 -0.00003 -0.00003 1.85036 A58 2.46535 0.00000 0.00000 0.00024 0.00024 2.46560 A59 1.64858 0.00000 0.00000 0.00003 0.00003 1.64861 A60 2.15243 0.00000 0.00000 -0.00016 -0.00016 2.15227 A61 2.11025 0.00000 0.00000 0.00014 0.00014 2.11039 A62 1.49297 0.00000 0.00000 0.00001 0.00001 1.49299 A63 1.94944 0.00000 0.00000 -0.00005 -0.00005 1.94938 A64 1.95732 0.00000 0.00000 0.00012 0.00012 1.95744 A65 1.93141 0.00000 0.00000 -0.00002 -0.00002 1.93138 A66 1.98659 0.00000 0.00000 -0.00021 -0.00021 1.98638 D1 0.31329 0.00000 0.00000 -0.00373 -0.00373 0.30955 D2 2.03071 0.00001 0.00000 -0.00384 -0.00384 2.02687 D3 -1.92533 0.00000 0.00000 -0.00387 -0.00387 -1.92920 D4 2.44480 0.00000 0.00000 -0.00389 -0.00389 2.44091 D5 -2.12096 0.00000 0.00000 -0.00399 -0.00399 -2.12496 D6 0.20618 0.00000 0.00000 -0.00402 -0.00402 0.20216 D7 -1.81044 0.00000 0.00000 -0.00385 -0.00385 -1.81429 D8 -0.09301 0.00000 0.00000 -0.00396 -0.00396 -0.09697 D9 2.23413 0.00000 0.00000 -0.00399 -0.00399 2.23014 D10 0.58828 0.00000 0.00000 0.00410 0.00410 0.59238 D11 2.72888 0.00001 0.00000 0.00439 0.00439 2.73326 D12 -1.53158 0.00000 0.00000 0.00443 0.00443 -1.52715 D13 -1.54227 0.00000 0.00000 0.00431 0.00431 -1.53796 D14 0.59832 0.00001 0.00000 0.00460 0.00460 0.60292 D15 2.62105 0.00000 0.00000 0.00463 0.00463 2.62569 D16 2.71963 0.00000 0.00000 0.00425 0.00425 2.72388 D17 -1.42296 0.00001 0.00000 0.00454 0.00454 -1.41842 D18 0.59977 0.00001 0.00000 0.00458 0.00458 0.60435 D19 -0.86069 -0.00001 0.00000 -0.00004 -0.00004 -0.86072 D20 2.12367 -0.00001 0.00000 -0.00054 -0.00054 2.12313 D21 -2.98402 0.00000 0.00000 0.00017 0.00017 -2.98385 D22 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D23 1.34865 0.00000 0.00000 -0.00001 -0.00001 1.34865 D24 -1.95017 0.00000 0.00000 -0.00051 -0.00051 -1.95068 D25 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D26 -1.97634 0.00000 0.00000 0.00038 0.00038 -1.97596 D27 2.31906 0.00000 0.00000 0.00061 0.00061 2.31967 D28 1.97550 0.00000 0.00000 0.00046 0.00046 1.97596 D29 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D30 -1.98807 0.00000 0.00000 0.00051 0.00051 -1.98755 D31 -2.32032 0.00000 0.00000 0.00066 0.00065 -2.31967 D32 1.98707 0.00000 0.00000 0.00048 0.00049 1.98756 D33 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D34 0.33978 0.00000 0.00000 0.00340 0.00340 0.34318 D35 2.45318 0.00000 0.00000 0.00361 0.00360 2.45678 D36 -1.77908 0.00000 0.00000 0.00364 0.00364 -1.77543 D37 -2.54963 0.00001 0.00000 0.00421 0.00421 -2.54541 D38 -0.43622 0.00000 0.00000 0.00441 0.00441 -0.43181 D39 1.61471 0.00001 0.00000 0.00445 0.00445 1.61916 D40 -2.92990 0.00000 0.00000 -0.00031 -0.00031 -2.93022 D41 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D42 0.00098 0.00000 0.00000 -0.00098 -0.00098 0.00000 D43 2.93054 -0.00001 0.00000 -0.00033 -0.00033 2.93022 D44 0.62435 0.00000 0.00000 -0.00299 -0.00299 0.62136 D45 2.75650 0.00000 0.00000 -0.00300 -0.00300 2.75350 D46 -1.49345 0.00000 0.00000 -0.00303 -0.00303 -1.49647 D47 -1.48962 0.00000 0.00000 -0.00327 -0.00327 -1.49290 D48 0.64253 0.00000 0.00000 -0.00329 -0.00329 0.63924 D49 2.67576 0.00000 0.00000 -0.00331 -0.00331 2.67245 D50 2.75358 0.00000 0.00000 -0.00324 -0.00324 2.75033 D51 -1.39746 0.00000 0.00000 -0.00326 -0.00326 -1.40072 D52 0.63578 0.00000 0.00000 -0.00328 -0.00328 0.63250 D53 -1.13712 0.00000 0.00000 -0.00064 -0.00064 -1.13776 D54 3.00763 0.00000 0.00000 -0.00093 -0.00093 3.00670 D55 0.98425 0.00000 0.00000 -0.00092 -0.00092 0.98333 D56 3.01516 0.00000 0.00000 -0.00064 -0.00064 3.01452 D57 0.87673 -0.00001 0.00000 -0.00093 -0.00093 0.87580 D58 -1.14665 0.00000 0.00000 -0.00092 -0.00092 -1.14757 D59 0.98108 0.00000 0.00000 -0.00065 -0.00065 0.98043 D60 -1.15735 -0.00001 0.00000 -0.00093 -0.00093 -1.15829 D61 3.10245 0.00000 0.00000 -0.00093 -0.00093 3.10152 D62 -0.59718 0.00000 0.00000 0.00480 0.00480 -0.59238 D63 1.52220 0.00000 0.00000 0.00496 0.00496 1.52716 D64 -2.73798 0.00000 0.00000 0.00473 0.00473 -2.73326 D65 1.53288 0.00001 0.00000 0.00509 0.00509 1.53797 D66 -2.63094 0.00001 0.00000 0.00526 0.00526 -2.62568 D67 -0.60793 0.00000 0.00000 0.00502 0.00502 -0.60291 D68 -2.72861 0.00000 0.00000 0.00473 0.00473 -2.72387 D69 -0.60923 0.00000 0.00000 0.00490 0.00490 -0.60434 D70 1.41377 0.00000 0.00000 0.00466 0.00466 1.41843 D71 -2.02236 -0.00001 0.00000 -0.00452 -0.00452 -2.02688 D72 -0.30520 0.00000 0.00000 -0.00436 -0.00436 -0.30956 D73 1.93375 0.00000 0.00000 -0.00456 -0.00456 1.92919 D74 2.12976 -0.00001 0.00000 -0.00482 -0.00481 2.12495 D75 -2.43627 0.00000 0.00000 -0.00465 -0.00465 -2.44092 D76 -0.19731 0.00000 0.00000 -0.00485 -0.00485 -0.20217 D77 0.10143 0.00000 0.00000 -0.00446 -0.00446 0.09696 D78 1.81858 0.00000 0.00000 -0.00430 -0.00430 1.81428 D79 -2.22565 0.00000 0.00000 -0.00450 -0.00450 -2.23015 D80 1.13885 -0.00001 0.00000 -0.00108 -0.00108 1.13777 D81 -3.01336 0.00000 0.00000 -0.00116 -0.00116 -3.01452 D82 -0.97920 -0.00001 0.00000 -0.00123 -0.00123 -0.98043 D83 -0.98203 -0.00001 0.00000 -0.00129 -0.00129 -0.98332 D84 1.14894 0.00000 0.00000 -0.00136 -0.00136 1.14758 D85 -3.10008 0.00000 0.00000 -0.00144 -0.00144 -3.10152 D86 -3.00571 0.00000 0.00000 -0.00098 -0.00098 -3.00670 D87 -0.87474 0.00000 0.00000 -0.00106 -0.00106 -0.87580 D88 1.15942 0.00000 0.00000 -0.00113 -0.00113 1.15829 D89 -0.61836 0.00000 0.00000 -0.00301 -0.00301 -0.62137 D90 1.49616 0.00000 0.00000 -0.00327 -0.00327 1.49288 D91 -2.74701 0.00000 0.00000 -0.00333 -0.00333 -2.75035 D92 -2.75060 0.00000 0.00000 -0.00291 -0.00291 -2.75351 D93 -0.63607 0.00000 0.00000 -0.00318 -0.00318 -0.63925 D94 1.40394 0.00000 0.00000 -0.00324 -0.00324 1.40070 D95 1.49934 0.00000 0.00000 -0.00288 -0.00288 1.49646 D96 -2.66932 0.00000 0.00000 -0.00314 -0.00314 -2.67247 D97 -0.62931 0.00000 0.00000 -0.00320 -0.00320 -0.63251 D98 2.54092 0.00000 0.00000 0.00450 0.00450 2.54542 D99 -0.34685 0.00001 0.00000 0.00369 0.00369 -0.34317 D100 0.42702 0.00001 0.00000 0.00480 0.00480 0.43182 D101 -2.46075 0.00001 0.00000 0.00398 0.00398 -2.45677 D102 -1.62399 0.00001 0.00000 0.00484 0.00484 -1.61915 D103 1.77142 0.00001 0.00000 0.00402 0.00402 1.77544 D104 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D105 -2.12262 0.00000 0.00000 -0.00051 -0.00051 -2.12313 D106 1.95109 0.00000 0.00000 -0.00040 -0.00040 1.95068 D107 2.98363 0.00000 0.00000 0.00022 0.00022 2.98385 D108 0.86068 0.00000 0.00000 0.00004 0.00004 0.86072 D109 -1.34880 0.00000 0.00000 0.00015 0.00015 -1.34865 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 12:50:49 2018.